Search results for: fracture mechanics

Authors: Wedad Albalawi

Abstract:

The mathematical inequalities have been the core of mathematical study and used in almost all branches of mathematics as well in various areas of science and engineering. The inequalities by Hardy, Littlewood and Polya were the first significant composition of several science. This work presents fundamental ideas, results and techniques, and it has had much influence on research in various branches of analysis. Since 1934, various inequalities have been produced and studied in the literature. Furthermore, some inequalities have been formulated by some operators; in 1989, weighted Hardy inequalities have been obtained for integration operators. Then, they obtained weighted estimates for Steklov operators that were used in the solution of the Cauchy problem for the wave equation. They were improved upon in 2011 to include the boundedness of integral operators from the weighted Sobolev space to the weighted Lebesgue space. Some inequalities have been demonstrated and improved using the Hardy–Steklov operator. Recently, a lot of integral inequalities have been improved by differential operators. Hardy inequality has been one of the tools that is used to consider integrity solutions of differential equations. Then, dynamic inequalities of Hardy and Coposon have been extended and improved by various integral operators. These inequalities would be interesting to apply in different fields of mathematics (functional spaces, partial differential equations, mathematical modeling). Some inequalities have been appeared involving Copson and Hardy inequalities on time scales to obtain new special version of them. A time scale is an arbitrary nonempty closed subset of the real numbers. Then, the dynamic inequalities on time scales have received a lot of attention in the literature and has become a major field in pure and applied mathematics. There are many applications of dynamic equations on time scales to quantum mechanics, electrical engineering, neural networks, heat transfer, combinatorics, and population dynamics. This study focuses on Hardy and Coposon inequalities, using Steklov operator on time scale in double integrals to obtain special cases of time-scale inequalities of Hardy and Copson on high dimensions. The advantage of this study is that it uses the one-dimensional classical Hardy inequality to obtain higher dimensional on time scale versions that will be applied in the solution of the Cauchy problem for the wave equation. In addition, the obtained inequalities have various applications involving discontinuous domains such as bug populations, phytoremediation of metals, wound healing, maximization problems. The proof can be done by introducing restriction on the operator in several cases. The concepts in time scale version such as time scales calculus will be used that allows to unify and extend many problems from the theories of differential and of difference equations. In addition, using chain rule, and some properties of multiple integrals on time scales, some theorems of Fubini and the inequality of H¨older.

Keywords: time scales, inequality of hardy, inequality of coposon, steklov operator

Procedia PDF Downloads 56

Authors: Valeria Panzetta, Ida Musella, Sabato Fusco, Paolo Antonio Netti

Abstract:

The study of the biophysics of living cells drew attention to the pivotal role of the cytoskeleton in many cell functions, such as mechanics, adhesion, proliferation, migration, differentiation and neoplastic transformation. In particular, during the complex process of malignant transformation and invasion cell cytoskeleton devolves from a rigid and organized structure to a more compliant state, which confers to the cancer cells a great ability to migrate and adapt to the extracellular environment. In order to better understand the malignant transformation process from a mechanical point of view, it is necessary to evaluate the direct crosstalk between the cells and their surrounding extracellular matrix (ECM) in a context which is close to in vivo conditions. In this study, human biopsy tissues of lung adenocarcinoma were analyzed in order to define their mechanical phenotype at cell and ECM level, by using particle tracking microrheology (PTM) technique. Polystyrene beads (500 nm) were introduced into the sample slice. The motion of beads was obtained by tracking their displacements across cell cytoskeleton and ECM structures and mean squared displacements (MSDs) were calculated from bead trajectories. It has been already demonstrated that the amplitude of MSD is inversely related to the mechanical properties of intracellular and extracellular microenvironment. For this reason, MSDs of particles introduced in cytoplasm and ECM of healthy and tumor tissues were compared. PTM analyses showed that cancerous transformation compromises mechanical integrity of cells and extracellular matrix. In particular, the MSD amplitudes in cells of adenocarcinoma were greater as compared to cells of normal tissues. The increased motion is probably associated to a less structured cytoskeleton and consequently to an increase of deformability of cells. Further, cancer transformation is also accompanied by extracellular matrix stiffening, as confirmed by the decrease of MSDs of matrix in tumor tissue, a process that promotes tumor proliferation and invasiveness, by activating typical oncogenic signaling pathways. In addition, a clear correlation between MSDs of cells and tumor grade was found. MSDs increase when tumor grade passes from 2 to 3, indicating that cells undergo to a trans-differentiation process during tumor progression. ECM stiffening is not dependent on tumor grade, but the tumor stage resulted to be strictly correlated with both cells and ECM mechanical properties. In fact, a greater stage is assigned to tumor spread to regional lymph nodes and characterized by an up-regulation of different ECM proteins, such as collagen I fibers. These results indicate that PTM can be used to get nanomechanical characterization at different scale levels in an interpretative and diagnostic context.

Keywords: cytoskeleton, extracellular matrix, mechanical properties, particle tracking microrheology, tumor

Procedia PDF Downloads 245

Authors: Maria Inês Pinho

Abstract:

Recent literature on issues of Cultural Management (also called Strategic Management for cultural organizations) systematically seeks for models that allow such equipment to adapt to the constant change that occurs in contemporary societies. In the last decade, the world, and in particular Europe has experienced a serious financial problem that has triggered defensive mechanisms, both in the direction of promoting the balance of public accounts and in the sense of the anonymous loss of the democratic and cultural values of each nation. If in the first case emerged the Troika that led to strong cuts in funding for Culture, deeply affecting those organizations; in the second case, the commonplace citizen is seen fighting for the non-closure of cultural equipment. Despite this, the cultural manager argues that there is no single formula capable of solving the need to adapt to change. In another way, it is up to this agent to know the existing scientific models and to adapt them in the best way to the reality of the institution he coordinates. These actions, as a rule, are concerned with the best performance vis-à-vis external audiences or with the financial sustainability of cultural organizations. They forget, therefore, that all this mechanics cannot function without its internal public, without its Human Resources. The employees of the cultural organization must then have an entrepreneurial posture - must be intrapreneurial. This paper intends to break this form of action and lead the cultural manager to understand that his role should be in the sense of creating value for society, through a good organizational performance. This is only possible with a posture of strategic entrepreneurship. In other words, with a link between: Cultural Management, Cultural Entrepreneurship and Cultural Intrapreneurship. In order to prove this assumption, the case study methodology was used with the symbol of the European Capital of Culture (Casa da Música) as well as qualitative and quantitative techniques. The qualitative techniques included the procedure of in-depth interviews to managers, founders and patrons and focus groups to public with and without experience in managing cultural facilities. The quantitative techniques involved the application of a questionnaire to middle management and employees of Casa da Música. After the triangulation of the data, it was proved that contemporary management of cultural organizations must implement among its practices, the concept of Strategic Entrepreneurship and its variables. Also, the topics which characterize the Cultural Intrapreneurship notion (job satisfaction, the quality in organizational performance, the leadership and the employee engagement and autonomy) emerged. The findings show then that to be sustainable, a cultural organization should meet the concerns of both external and internal forum. In other words, it should have an attitude of citizenship to the communities, visible on a social responsibility and a participatory management, only possible with the implementation of the concept of Strategic Entrepreneurship and its variable of Cultural Intrapreneurship.

Keywords: cultural entrepreneurship, cultural intrapreneurship, cultural organizations, strategic management

Procedia PDF Downloads 152

Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

Abstract:

Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

Procedia PDF Downloads 263

Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

Abstract:

Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

Procedia PDF Downloads 7

Authors: Rebecca Bach, Evgenia Kanli, Nihat Kiziltoprak, Linda Hildebrand, Ulrich Knaack, Jens Schneider

Abstract:

The building industry has a high demand for resources and at the same time is responsible for a significant amount of waste created worldwide. Today's building components need to contribute to the protection of natural resources without creating waste. This is defined in the product development phase and impacts the product’s degree of being cycle-oriented. Paper-based materials show advantage due to their renewable origin and their ability to incorporate different functions. Besides the ecological aspects like renewable origin and recyclability the main advantages of paper materials are its light-weight but stiff structure, the optimized production processes and good insulation values. The main deficits from building technology’s perspective are the material's vulnerability to humidity and water as well as inflammability. On material level, those problems can be solved by coatings or through material modification. On construction level intelligent setup and layering of a building component can improve and also solve these issues. The target of the present work is to provide an overview of developed building components and construction typologies mainly made from paper materials. The research is structured in four parts: (1) functions and requirements, (2) preselection of paper-based materials, (3) development of building components and (4) evaluation. As part of the research methodology at first the needs of the building sector are analyzed with the aim to define the main areas of application and consequently the requirements. Various paper materials are tested in order to identify to what extent the requirements are satisfied and determine potential optimizations or modifications, also in combination with other construction materials. By making use of the material’s potentials and solving the deficits on material and on construction level, building components and construction typologies are developed. The evaluation and the calculation of the structural mechanics and structural principals will show that different construction typologies can be derived. Profiles like paper tubes can be used at best for skeleton constructions. Massive structures on the other hand can be formed by plate-shaped elements like solid board or honeycomb. For insulation purposes corrugated cardboard or cellulose flakes have the best properties, while layered solid board can be applied to prevent inner condensation. Enhancing these properties by material combinations for instance with mineral coatings functional constructions mainly out of paper materials were developed. In summary paper materials offer a huge variety of possible applications in the building sector. By these studies a general base of knowledge about how to build with paper was developed and is to be reinforced by further research.

Keywords: construction typologies, cycle-oriented construction, innovative building material, paper materials, renewable resources

Procedia PDF Downloads 249

Authors: Micael Sousa

Abstract:

Board games (BGs) are thriving as new designs emerge from the hobby community to greater audiences all around the world. Although digital games are gathering most of the attention in game studies and serious games research fields, the post-digital movement helps to explain why in the world dominated by digital technologies, the analog experiences are still unique and irreplaceable to users, allowing innovation in new hybrid environments. The BG’s new designs are part of these post-digital and hybrid movements because they result from the use of powerful digital tools that enable the production and knowledge sharing about the BGs and their face-to-face unique social experiences. These new BGs, defined as modern by many authors, are providing innovative designs and unique game mechanics that are still not yet fully explored by the main serious games (SG) approaches. Even the most established frameworks settled to address SG, as fun games implemented to achieve predefined goals need more development, especially when considering modern BGs. Despite the many anecdotic perceptions, researchers are only now starting to rediscover BGs and demonstrating their potentials. They are proving that BGs are easy to adapt and to grasp by non-expert players in experimental approaches, with the possibility of easy-going adaptation to players’ profiles and serious objectives even during gameplay. Although there are many design thinking (DT) models and practices, their relations with SG frameworks are also underdeveloped, mostly because this is a new research field, lacking theoretical development and the systematization of the experimental practices. Using BG as case studies promise to help develop these frameworks. Departing from the Design, Experience, and Play (DPE) framework and considering the Common Design Think Tools (CDST), this paper proposes a new experimental framework for the adaptation and development of modern BG design for DT: the Design, Experience, and Play for Think (DPET) experimental framework. This is done through the systematization of the DPE and CDST approaches applied in two case studies, where two different sequences of adapted BG were employed to establish a DT collaborative process. These two sessions occurred with different participants and in different contexts, also using different sequences of games for the same DT approach. The first session took place at the Faculty of Economics at the University of Coimbra in a training session of serious games for project development. The second session took place in the Casa do Impacto through The Great Village Design Jam light. Both sessions had the same duration and were designed to progressively achieve DT goals, using BGs as SGs in a collaborative process. The results from the sessions show that a sequence of BGs, when properly adapted to address the DPET framework, can generate a viable and innovative process of collaborative DT that is productive, fun, and engaging. The DPET proposed framework intents to help establish how new SG solutions could be defined for new goals through flexible DT. Applications in other areas of research and development can also benefit from these findings.

Keywords: board games, design thinking, methodology, serious games

Procedia PDF Downloads 89

Authors: Dahia Chibouti, Benoit Trouette, Eric Chenier

Abstract:

With the development of micro-electro-mechanical systems (MEMS), understanding fluid flow and heat transfer at the micrometer scale is crucial. In the case where the flow characteristic length scale is narrowed to around ten times the mean free path of gas molecules, the classical fluid mechanics and energy equations are still valid in the bulk flow, but particular attention must be paid to the gas/solid interface boundary conditions. Indeed, in the vicinity of the wall, on a thickness of about the mean free path of the molecules, called the Knudsen layer, the gas molecules are no longer in local thermodynamic equilibrium. Therefore, macroscopic models based on the continuity of velocity, temperature and heat flux jump conditions must be applied at the fluid/solid interface to take this non-equilibrium into account. Although these macroscopic models are widely used, the assumptions on which they depend are not necessarily verified in realistic cases. In order to get rid of these assumptions, simulations at the molecular scale are carried out to study how molecule interaction with walls can change the fluid flow and heat transfers at the vicinity of the walls. The developed approach is based on a kind of heterogeneous multi-scale method: micro-domains overlap the continuous domain, and coupling is carried out through exchanges of information between both the molecular and the continuum approaches. In practice, molecular dynamics describes the fluid flow and heat transfers in micro-domains while the Navier-Stokes and energy equations are used at larger scales. In this framework, two kinds of micro-simulation are performed: i) in bulk, to obtain the thermo-physical properties (viscosity, conductivity, ...) as well as the equation of state of the fluid, ii) close to the walls to identify the relationships between the slip velocity and the shear stress or between the temperature jump and the normal temperature gradient. The coupling strategy relies on an implicit formulation of the quantities extracted from micro-domains. Indeed, using the results of the molecular simulations, a Bayesian regression is performed in order to build continuous laws giving both the behavior of the physical properties, the equation of state and the slip relationships, as well as their uncertainties. These latter allow to set up a learning strategy to optimize the number of micro simulations. In the present contribution, the first results regarding this coupling associated with the learning strategy are illustrated through parametric studies of convergence criteria, choice of basis functions and noise of input data. Anisothermic flows of a Lennard Jones fluid in micro-channels are finally presented.

Keywords: multi-scale, microfluidics, micro-channel, hybrid approach, coupling

Procedia PDF Downloads 144

Authors: Yasar Samet Gokceoglu, Ayse Nur Incesu, Furkan Okatar, Berk Nimetoglu, Serkan Bayram, Turgut Akgul

Abstract:

Ankle syndesmosis injuries pose a significant challenge in orthopedic practice due to their potential for prolonged recovery and chronic ankle dysfunction. Accurate diagnosis and management of these injuries are essential for achieving optimal patient outcomes. The use of radiological methods, such as X-ray, computed tomography (CT), and magnetic resonance imaging (MRI), plays a vital role in the accurate diagnosis of syndesmosis injuries in the context of ankle fractures. Treatment options for ankle syndesmosis injuries vary, with surgical interventions such as screw fixation and suture-button implantation being commonly employed. The choice of treatment is influenced by the severity of the injury and the presence of associated fractures. Additionally, the mechanism of injury, such as pure syndesmosis injury or specific fracture types, can impact the stability and management of syndesmosis injuries. Ankle fractures with syndesmosis injury present a complex clinical scenario, requiring accurate diagnosis, appropriate reduction, and tailored management strategies. The interplay between the mechanism of injury, associated fractures, and treatment modalities significantly influences the outcomes of these challenging injuries. The long-term outcomes and patient satisfaction following ankle fractures with syndesmosis injury are crucial considerations in the field of orthopedics. Patient-reported outcome measures, such as the Foot and Ankle Outcome Score (FAOS), provide essential information about functional recovery and quality of life after these injuries. When diagnosing syndesmosis injuries, standard measurements, such as the medial clear space, tibiofibular overlap, tibiofibular clear space, anterior tibiofibular ratio (ATFR), and the anterior-posterior tibiofibular ratio (APTF), are assessed through radiographs and computed tomography (CT) scans. These parameters are critical in evaluating the presence and severity of syndesmosis injuries, enabling clinicians to choose the most appropriate treatment approach. Despite advancements in diagnostic imaging, challenges remain in accurately diagnosing and treating ankle syndesmosis injuries. Traditional diagnostic parameters, while beneficial, may not capture the full extent of the injury or provide sufficient information to guide therapeutic decisions. This gap highlights the need for exploring additional diagnostic parameters that could enhance the accuracy of syndesmosis injury diagnoses and inform treatment strategies more effectively. The primary goal of this research is to evaluate the usefulness of traditional radiographic measurements in comparison to new CT-based measurements for diagnosing ankle syndesmosis injuries. Specifically, this study aims to assess the accuracy of conventional parameters, including medial clear space, tibiofibular overlap, tibiofibular clear space, ATFR, and APTF, in contrast with the recently proposed CT-based measurements such as the delta and gamma angles. Moreover, the study intends to explore the relationship between these diagnostic parameters and functional outcomes, as measured by the Foot and Ankle Outcome Score (FAOS). Establishing a correlation between specific diagnostic measurements and FAOS scores will enable us to identify the most reliable predictors of functional recovery following syndesmosis injuries. This comparative analysis will provide valuable insights into the accuracy and dependability of CT-based measurements in diagnosing ankle syndesmosis injuries and their potential impact on predicting patient outcomes. The results of this study could greatly influence clinical practices by refining diagnostic criteria and optimizing treatment planning for patients with ankle syndesmosis injuries.

Keywords: ankle syndesmosis injury, diagnostic accuracy, computed tomography, radiographic measurements, Tibiofibular syndesmosis distance

Procedia PDF Downloads 32

Authors: Zeynep Busra Velioglu, Deniz Pulat, Beril Demirbakan, Burak Ozcan, Ece Bayrak, Cevat Erisken

Abstract:

Bone tissue has the ability to perform a wide array of functions including providing posture, load-bearing capacity, protection for the internal organs, initiating hematopoiesis, and maintaining the homeostasis of key electrolytes via calcium/phosphate ion storage. The most common cause for bone defects is extensive trauma and subsequent infection. Bone tissue has the self-healing capability without a scar tissue formation for the majority of the injuries. However, some may result with delayed union or fracture non-union. Such cases include reconstruction of large bone defects or cases of compromised regenerative process as a result of avascular necrosis and osteoporosis. Several surgical methods exist to treat bone defects, including Ilizarov method, Masquelete technique, growth factor stimulation, and bone replacement. Unfortunately, these are technically demanding and come with noteworthy disadvantages such as lengthy treatment duration, adverse effects on the patient’s psychology, repeated surgical procedures, and often long hospitalization times. These limitations associated with surgical techniques make bone substitutes an attractive alternative. Here, it was hypothesized that a 3D printed scaffold will mimic trabecular bone in terms of biomechanical properties and that such scaffolds will support cell attachment and survival. To test this hypothesis, this study aimed at fabricating poly(lactic acid), PLA, structures using 3D printing technology for trabecular bone defects, characterizing the scaffolds and comparing with bovine trabecular bone. Capacity of scaffolds on human bone marrow stem cell (hBMSC) attachment and survival was also evaluated. Cubes with a volume of 1 cm³ having pore sizes of 0.50, 1.00 and 1.25 mm were printed. The scaffolds/grafts were characterized in terms of porosity, contact angle, compressive mechanical properties as well cell response. Porosities of the 3D printed scaffolds were calculated based on apparent densities. For contact angles, 50 µl distilled water was dropped over the surface of scaffolds, and contact angles were measured using ‘Image J’ software. Mechanical characterization under compression was performed on scaffolds and native trabecular bone (bovine, 15 months) specimens using a universal testing machine at a rate of 0.5mm/min. hBMSCs were seeded onto the 3D printed scaffolds. After 3 days of incubation with fully supplemented Dulbecco’s modified Eagle’s medium, the cells were fixed using 2% formaldehyde and glutaraldehyde mixture. The specimens were then imaged under scanning electron microscopy. Cell proliferation was determined by using EZQuant dsDNA Quantitation kit. Fluorescence was measured using microplate reader Spectramax M2 at the excitation and emission wavelengths of 485nm and 535nm, respectively. Findings suggested that porosity of scaffolds with pore dimensions of 0.5mm, 1.0mm and 1.25mm were not affected by pore size, while contact angle and compressive modulus decreased with increasing pore size. Biomechanical characterization of trabecular bone yielded higher modulus values as compared to scaffolds with all pore sizes studied. Cells attached and survived in all surfaces, demonstrating higher proliferation on scaffolds with 1.25mm pores as compared with those of 1mm. Collectively, given lower mechanical properties of scaffolds as compared to native bone, and biocompatibility of the scaffolds, the 3D printed PLA scaffolds of this study appear as candidate substitutes for bone repair and regeneration.

Keywords: 3D printing, biomechanics, bone repair, stem cell

Procedia PDF Downloads 151

Authors: Dina Kon Mushid, Sage Ngoie, Tshimbalanga Madiba, Kabutakapua Kakanda

Abstract:

Slope stability assessment is still the biggest challenge in mining activities and civil engineering structures. The slope in an opencast mine frequently reaches multiple weak layers that lead to the instability of the pit. Faults and soft layers throughout the rock would increase weathering and erosion rates. Therefore, it is essential to investigate the stability of the complex strata to figure out how stable they are. In the Dikuluwe-Mashamba (DIMA) area, the lithology of the stratum is a set of metamorphic rocks whose parent rocks are sedimentary rocks with a low degree of metamorphism. Thus, due to the composition and metamorphism of the parent rock, the rock formation is different in hardness and softness, which means that when the content of dolomitic and siliceous is high, the rock is hard. It is softer when the content of argillaceous and sandy is high. Therefore, from the vertical direction, it appears as a weak and hard layer, and from the horizontal direction, it seems like a smooth and hard layer in the same rock layer. From the structural point of view, the main structures in the mining area are the Dikuluwe dipping syncline and the Mashamba dipping anticline, and the occurrence of rock formations varies greatly. During the folding process of the rock formation, the stress will concentrate on the soft layer, causing the weak layer to be broken. At the same time, the phenomenon of interlayer dislocation occurs. This article aimed to evaluate the stability of metasedimentary rocks of the Dikuluwe-Mashamba (DIMA) open-pit mine using limit equilibrium and stereographic methods Based on the presence of statistical structural planes, the stereographic projection was used to study the slope's stability and examine the discontinuity orientation data to identify failure zones along the mine. The results revealed that the slope angle is too steep, and it is easy to induce landslides. The numerical method's sensitivity analysis showed that the slope angle and groundwater significantly impact the slope safety factor. The increase in the groundwater level substantially reduces the stability of the slope. Among the factors affecting the variation in the rate of the safety factor, the bulk density of soil is greater than that of rock mass, the cohesion of soil mass is smaller than that of rock mass, and the friction angle in the rock mass is much larger than that in the soil mass. The analysis showed that the rock mass structure types are mostly scattered and fragmented; the stratum changes considerably, and the variation of rock and soil mechanics parameters is significant.

Keywords: slope stability, weak layer, safety factor, limit equilibrium method, stereography method

Procedia PDF Downloads 241

Authors: Sif J. Friis, Mette Poulsen, Torben Strom Hansen, Peter Herskind, Jens V. Nygaard

Abstract:

Gastric biomechanics governs a large range of scientific and engineering fields, from gastric health issues to interaction mechanisms between external devices and the tissue. Determination of mechanical properties of the stomach is, thus, crucial, both for understanding gastric pathologies as well as for the development of medical concepts and device designs. Although the field of gastric biomechanics is emerging, advances within medical devices interacting with the gastric tissue could greatly benefit from an increased understanding of tissue anisotropy and heterogeneity. Thus, in this study, uniaxial tensile tests of gastric tissue were executed in order to study biomechanical properties within the same individual as well as across individuals. With biomechanical tests in the strain domain, tissue from the antrum region of six porcine stomachs was tested using eight samples from each stomach (n = 48). The samples were cut so that they followed dominant fiber orientations. Accordingly, from each stomach, four samples were longitudinally oriented, and four samples were circumferentially oriented. A step-wise stress relaxation test with five incremental steps up to 25 % strain with 200 s rest periods for each step was performed, followed by a 25 % strain ramp test with three different strain rates. Theoretical analysis of the data provided stress-strain/time curves as well as 20 material parameters (e.g., stiffness coefficients, dissipative energy densities, and relaxation time coefficients) used for statistical comparisons between samples from the same stomach as well as in between stomachs. Results showed that, for the 20 material parameters, heterogeneity across individuals, when extracting samples from the same area, was in the same order of variation as the samples within the same stomach. For samples from the same stomach, the mean deviation percentage for all 20 parameters was 21 % and 18 % for longitudinal and circumferential orientations, compared to 25 % and 19 %, respectively, for samples across individuals. This observation was also supported by a nonparametric one-way ANOVA analysis, where results showed that the 20 material parameters from each of the six stomachs came from the same distribution with a level of statistical significance of P > 0.05. Direction-dependency was also examined, and it was found that the maximum stress for longitudinal samples was significantly higher than for circumferential samples. However, there were no significant differences in the 20 material parameters, with the exception of the equilibrium stiffness coefficient (P = 0.0039) and two other stiffness coefficients found from the relaxation tests (P = 0.0065, 0.0374). Nor did the stomach tissue show any significant differences between the three strain-rates used in the ramp test. Heterogeneity within the same region has not been examined earlier, yet, the importance of the sampling area has been demonstrated in this study. All material parameters found are essential to understand the passive mechanics of the stomach and may be used for mathematical and computational modeling. Additionally, an extension of the protocol used may be relevant for compiling a comparative study between the human stomach and the pig stomach.

Keywords: antrum region, gastric biomechanics, loading-unloading, stress relaxation, uniaxial tensile testing

Procedia PDF Downloads 396

Authors: Ivelise M. Strozberg, Lucas O. Vale, Maria V. V. Morais

Abstract:

Expansive soils are characterized by their significant volumetric variations, tending to suffer an increase of this volume when added water in their voids and a decrease of volume when this water is removed. The parameters of resistance (especially the angle of friction, cohesion and specific weight) of expansive or non-expansive soils of the same field present differences, as found in laboratory tests. What is expected is that, through this research, demonstrate that this variation directly affects the results of the calculation of factors of safety for slope stability. The expansibility due to specific clay minerals such as montmorillonites and vermiculites is the most common form of expansion of soils or rocks, causing expansion pressures. These pressures can become an aggravating problem in regions across the globe that, when not previously studied, may present high risks to the enterprise, such as cracks, fissures, movements in structures, breaking of retaining walls, drilling of wells, among others. The study provides results based on analyzes carried out in the Slide 2018 software belonging to the Rocsience group, where the software is a two-dimensional equilibrium slope stability program that calculates the factor of safety or probability of failure of certain surfaces composed of soils or rocks (or both, depending on the situation), - through the methods of: Bishop simplified, Fellenius and Janbu corrected. This research compares the factors of safety of a homogeneous earthfill dam geometry, analysed for operation and end-of-construction situations, having a height of approximately 35 meters, with a slope of 1.5: 1 in the slope downstream and 2: 1 on the upstream slope. As the water level is 32.73m high and the water table is drawn automatically by the Slide program using the finite element method for the operating situation, considering two hypotheses for the use of materials - the first with soils with characteristics of expansion and the second with soils without expansibility. For this purpose, soil samples were collected from the region of São Bento do Una - Pernambuco, Brazil and taken to the soil mechanics laboratory to characterize and determine the percentage of expansibility. There were found 2 types of soils in that area: 1 site of expansive soils (8%) and another with non- expansive ones. Based on the results found, the analysis of the values of factors of safety indicated, both upstream and downstream slopes, the highest values were obtained in the case where there is no presence of materials with expansibility resulting, for one of the situations, values of 1.353 (Fellenius), 1,295 (Janbu corrected) and 1,409 (Bishop simplified). There is a considerable drop in safety factors in cases where soils are potentially expansive, resulting in values for the same situation of 0.859 (Fellenius), 0.809 (Janbu corrected) and 0.842 (Bishop simplified), in the case of higher expansibility (8 %). This shows that the expansibility is a determinant factor in the fall of resistance of soil, determined by the factors of cohesion and angle of friction.

Keywords: dam. slope. software. swelling soil

Procedia PDF Downloads 90

Authors: Muhammad Qasim, Dolors Puigjaner, Josep Maria López, Joan Herrero, Carme Olivé, Gerard Fortuny

Abstract:

Computational modeling of the human pelvis using the finite element (FE) method has become extremely important to understand the mechanics of prostate motion and deformation when transrectal ultrasound (TRUS) guided biopsy is performed. The number of reliable and validated hyperelastic constitutive FE models of the male pelvis region is limited, and given models did not precisely describe the anatomical behavior of pelvis organs, mainly of the prostate and its neoplasms location. The motion and deformation of the prostate during TRUS-guided biopsy makes it difficult to know the location of potential lesions in advance. When using this procedure, practitioners can only provide roughly estimations for the lesions locations. Consequently, multiple biopsy samples are required to target one single lesion. In this study, the whole pelvis model (comprised of the rectum, bladder, pelvic muscles, prostate transitional zone (TZ), and peripheral zone (PZ)) is used for the simulation results. An isotropic hyperelastic approach (Signorini model) was used for all the soft tissues except the vesical muscles. The vesical muscles are assumed to have a linear elastic behavior due to the lack of experimental data to determine the constants involved in hyperelastic models. The tissues and organ geometry is taken from the existing literature for 3D meshes. Then the biomechanical parameters were obtained under different testing techniques described in the literature. The acquired parametric values for uniaxial stress/strain data are used in the Signorini model to see the anatomical behavior of the pelvis model. The five mesh nodes in terms of small prostate lesions are selected prior to biopsy and each lesion’s final position is targeted when TRUS probe force of 30 N is applied at the inside rectum wall. Code_Aster open-source software is used for numerical simulations. Moreover, the overall effects of pelvis organ deformation were demonstrated when TRUS–guided biopsy is induced. The deformation of the prostate and neoplasms displacement showed that the appropriate material properties to organs altered the resulting lesion's migration parametrically. As a result, the distance traveled by these lesions ranged between 3.77 and 9.42 mm. The lesion displacement and organ deformation are compared and analyzed with our previous study in which we used linear elastic properties for all pelvic organs. Furthermore, the visual comparison of axial and sagittal slices are also compared, which is taken for Magnetic Resource Imaging (MRI) and TRUS images with our preliminary study.

Keywords: code-aster, magnetic resonance imaging, neoplasms, transrectal ultrasound, TRUS-guided biopsy

Procedia PDF Downloads 54

Authors: Vadim Allheily, Rudiger Schmitt, Lionel Merlat, Gildas L'Hostis

Abstract:

Inflight devices are nowadays major actors in both military and civilian landscapes. Among others, missiles, mortars, rockets or even drones this last decade are increasingly sophisticated, and it is today of prior manner to develop always more efficient defensive systems from all these potential threats. In this frame, recent High Energy Laser weapon prototypes (HEL) have demonstrated some extremely good operational abilities to shot down within seconds flying targets several kilometers off. Whereas test outcomes are promising from both experimental and cost-related perspectives, the deterioration process still needs to be explored to be able to closely predict the effects of a high-energy laser irradiation on typical structures, heading finally to an effective design of laser sources and protective countermeasures. Laser matter interaction researches have a long history of more than 40 years at the French-German Research Institute (ISL). Those studies were tied with laser sources development in the mid-60s, mainly for specific metrology of fast phenomena. Nowadays, laser matter interaction can be viewed as the terminal ballistics of conventional weapons, with the unique capability of laser beams to carry energy at light velocity over large ranges. In the last years, a strong focus was made at ISL on the interaction process of laser radiation with metal targets such as artillery shells. Due to the absorbed laser radiation and the resulting heating process, an encased explosive charge can be initiated resulting in deflagration or even detonation of the projectile in flight. Drones and Unmanned Air Vehicles (UAVs) are of outmost interests in modern warfare. Those aerial systems are usually made up of polymer-based composite materials, whose complexity involves new scientific challenges. Aside this main laser-matter interaction activity, a lot of experimental and numerical knowledge has been gathered at ISL within domains like spectrometry, thermodynamics or mechanics. Techniques and devices were developed to study separately each aspect concerned by this topic; optical characterization, thermal investigations, chemical reactions analysis or mechanical examinations are beyond carried out to neatly estimate essential key values. Results from these diverse tasks are then incorporated into analytic or FE numerical models that were elaborated, for example, to predict thermal repercussion on explosive charges or mechanical failures of structures. These simulations highlight the influence of each phenomenon during the laser irradiation and forecast experimental observations with good accuracy.

Keywords: composite materials, countermeasure, experimental work, high-energy laser, laser-matter interaction, modeling

Procedia PDF Downloads 234

Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

Abstract:

Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

Procedia PDF Downloads 172

Authors: Lalita, Niladri Sarkar, Subhasis Ghosh

Abstract:

Since the discovery of high temperature superconductivity (HTSC) in cuprates, several aspects of this phenomena have fascinated physics community. The most debated one is the linear temperature dependence of normal state resistivity over wide range of temperature in violation of with Fermi liquid theory. The linear-in-T resistivity (LITR) is the indication of strongly correlated metallic, known as “strange metal”, attributed to non Fermi liquid theory (NFL). The proximity of superconductivity to LITR suggests that there may be underlying common origin. The LITR has been shown to be due to unknown dissipative phenomena, restricted by quantum mechanics and commonly known as ‘‘Planckian dissipation” , the term first coined by Zaanen and the associated inelastic scattering time τ and given by 1/τ=αkBT/ℏ, where ℏ, kB and α are reduced Planck’s constant, Boltzmann constant and a dimensionless constant of order of unity, respectively. Since the first report, experimental support for α ~ 1 is appearing in literature. There are several striking issues which remain to be resolved if we desire to find out or at least get a clue towards microscopic origin of maximal dissipation in cuprates. (i) Universality of α ~ 1, recently some doubts have been raised in some cases. (ii) So far, Planckian dissipation has been demonstrated in overdoped Cuprates, but if the proximity to quantum criticality is important, then Planckian dissipation should be observed in optimally doped and marginally underdoped cuprates. The link between Planckian dissipation and quantum criticality still remains an open problem. (iii) Validity of Planckian dissipation in all cuprates is an important issue. Here, we report reversible change in the superconducting behavior of high temperature superconductor Bi2Sr2Ca2Cu3O10+δ (Bi-2223) under dynamic doping induced by photo-excitation. Two doped Bi-223 samples, which are x = 0.16 (optimal-doped), x = 0.145 (marginal-doped) have been used for this investigation. It is realized that steady state photo-excitation converts magnetic Cu2+ ions to nonmagnetic Cu1+ ions which reduces superconducting transition temperature (Tc) by killing superfluid density. In Bi-2223, one would expect the maximum of suppression of Tc should be at charge transfer gap. We have observed suppression of Tc starts at 2eV, which is the charge transfer gap in Bi-2223. We attribute this transition due to Cu-3d9(Cu2+) to Cu-3d10(Cu+), known as d9 − d10 L transition, photoexcitation makes some Cu ions in CuO2 planes as spinless non-magnetic potential perturbation as Zn2+ does in CuO2 plane in case Zn-doped cuprates. The resistivity varies linearly with temperature with or without photo-excitation. Tc can be varied by almost by 40K be photoexcitation. Superconductivity can be destroyed completely by introducing ≈ 2% of Cu1+ ions for this range of doping. With this controlled variation of Tc and resistivity, detailed investigation has been carried out to reveal Planckian dissipation underdoped to optimally doped Bi-2223. The most important aspect of this investigation is that we could vary Tc dynamically and reversibly, so that LITR and associated Planckian dissipation can be studied over wide ranges of Tc without changing the doping chemically.

Keywords: linear resistivity, HTSC, Planckian dissipation, strange metal

Procedia PDF Downloads 30

Authors: Hari Krishan Sharma, Sanjay Kumar Sharma, Sushil Kumar Swar

Abstract:

Inadequate transverse reinforcement is considered as the main reason for the beam column joint shear failure observed during recent earthquakes. DSP matrix consists of cement and high content of micro-silica with low water to cement ratio while the aggregates are graded quartz sand. The use of reinforcing fibres leads not only to the increase of tensile/bending strength and specific fracture energy, but also to reduction of brittleness and, consequently, to production of non-explosive ruptures. Besides, fibre-reinforced materials are more homogeneous and less sensitive to small defects and flaws. Recent works on the freeze-thaw durability (also in the presence of de-icing salts) of fibre-reinforced DSP confirm the excellent behaviour in the expected long term service life.DSP materials, including fibre-reinforced DSP and CRC (Compact Reinforced Composites) are obtained by using high quantities of super plasticizers and high volumes of micro-silica. Steel fibres with high tensile yield strength of smaller diameter and short length in different fibre volume percentage and aspect ratio tilized to improve the performance by reducing the brittleness of matrix material. In the case of High Performance Densified Small Particle Concrete (HPDSPC), concrete is dense at the micro-structure level, tensile strain would be much higher than that of the conventional SFRC, SIFCON & SIMCON. Beam-column sub-assemblages used as moment resisting constructed using HPDSPC in the joint region with varying quantities of steel fibres, fibre aspect ratio and fibre orientation in the critical section. These HPDSPC in the joint region sub-assemblages tested under cyclic/earthquake loading. Besides loading measurements, frame displacements, diagonal joint strain and rebar strain adjacent to the joint will also be measured to investigate stress-strain behaviour, load deformation characteristics, joint shear strength, failure mechanism, ductility associated parameters, stiffness and energy dissipated parameters of the beam column sub-assemblages also evaluated. Finally a design procedure for the optimum design of HPDSPC corresponding to moment, shear forces and axial forces for the reinforced concrete beam-column joint sub-assemblage proposed. The fact that the implementation of material brittleness measure in the design of RC structures can improve structural reliability by providing uniform safety margins over a wide range of structural sizes and material compositions well recognized in the structural design and research. This lead to the development of high performance concrete for the optimized combination of various structural ratios in concrete for the optimized combination of various structural properties. The structural applications of HPDSPC, because of extremely high strength, will reduce dead load significantly as compared to normal weight concrete thereby offering substantial cost saving and by providing improved seismic response, longer spans, and thinner sections, less reinforcing steel and lower foundation cost. These cost effective parameters will make this material more versatile for use in various structural applications like beam-column joints in industries, airports, parking areas, docks, harbours, and also containers for hazardous material, safety boxes and mould & tools for polymer composites and metals.

Keywords: high performance densified small particle concrete (HPDSPC), steel fibre reinforced concrete (SFRC), slurry infiltrated concrete (SIFCON), Slurry infiltrated mat concrete (SIMCON)

Procedia PDF Downloads 277

Authors: Ramprasad Srinivasan

Abstract:

Engineers create inventions and put their ideas in concrete terms to design new products. Design drivers must be established, which requires, among other things, a complete understanding of the product design, load paths, etc. For Aerospace Vehicles, weight/strength ratio, strength, stiffness and stability are the important design drivers. A complex built-up structure is made up of an assemblage of primitive structural forms of arbitrary shape, which include 1D structures like beams and frames, 2D structures like membranes, plate and shell structures, and 3D solid structures. Justification through simulation involves a check for all the quantities of interest, namely stresses, deformation, frequencies, and buckling loads and is normally achieved through the finite element (FE) method. Over the past few decades, Fiber-reinforced composites are fast replacing the traditional metallic structures in the weight-sensitive aerospace and aircraft industries due to their high specific strength, high specific stiffness, anisotropic properties, design freedom for tailoring etc. Composite panel constructions are used in aircraft to design primary structure components like wings, empennage, ailerons, etc., while thin-walled composite beams (TWCB) are used to model slender structures like stiffened panels, helicopter, and wind turbine rotor blades, etc. The TWCB demonstrates many non-classical effects like torsional and constrained warping, transverse shear, coupling effects, heterogeneity, etc., which makes the analysis of composite structures far more complex. Conventional FE formulations to model 1D structures suffer from many limitations like shear locking, particularly in slender beams, lower convergence rates due to material coupling in composites, inability to satisfy, equilibrium in the domain and natural boundary conditions (NBC) etc. For 2D structures, the limitations of conventional displacement-based FE formulations include the inability to satisfy NBC explicitly and many pathological problems such as shear and membrane locking, spurious modes, stress oscillations, lower convergence due to mesh distortion etc. This mandates frequent re-meshing to even achieve an acceptable mesh (satisfy stringent quality metrics) for analysis leading to significant cycle time. Besides, currently, there is a need for separate formulations (u/p) to model incompressible materials, and a single unified formulation is missing in the literature. Hence coupled field formulation (CFF) is a unified formulation proposed by the author for the solution of complex 1D and 2D structures addressing the gaps in the literature mentioned above. The salient features of CFF and its many advantages over other conventional methods shall be presented in this paper.

Keywords: coupled field formulation, kinematic and material coupling, natural boundary condition, locking free formulation

Procedia PDF Downloads 45

Authors: Hadi S. Hosseini, Larry A. Taber

Abstract:

In the embryo, heart is initially a simple tubular structure that undergoes complex morphological changes as it transforms into a four-chambered pump. This work focuses on mechanisms that create heart tube (HT). The early embryo is composed of three relatively flat primary germ layers called endoderm, mesoderm, and ectoderm. Precardiac cells located within bilateral regions of the mesoderm called heart fields (HFs) fold and fuse along the embryonic midline to create the HT. The right and left halves of this plate fold symmetrically to bring their upper edges into contact along the midline, where they fuse. In a region near the fusion line, these layers then separate to generate the primitive HT and foregut, which then extend vertically. The anterior intestinal portal (AIP) is the opening at the caudal end of the foregut, which descends as the HT lengthens. The biomechanical mechanisms that drive this folding are poorly understood. Our central hypothesis is that folding is caused by differences in growth between the endoderm and mesoderm while subsequent extension is driven by contraction along the AIP. The feasibility of this hypothesis is examined using experiments with chick embryos and finite-element modeling (FEM). Fertilized white Leghorn chicken eggs were incubated for approximately 22-33 hours until appropriate Hamburger and Hamilton stage (HH5 to HH9) was reached. To inhibit contraction, embryos were cultured in media containing blebbistatin (myosin II inhibitor) for 18h. Three-dimensional models were created using ABAQUS (D. S. Simulia). The initial geometry consists of a flat plate including two layers representing the mesoderm and endoderm. Tissue was considered as a nonlinear elastic material with growth and contraction (negative growth) simulated using a theory, in which the total deformation gradient is given by F=F^*.G, where G is growth tensor and F* is the elastic deformation gradient tensor. In embryos exposed to blebbistatin, initial folding and AIP descension occurred normally. However, after HFs partially fused to create the upper part of the HT, fusion, and AIP descension stopped, and the HT failed to grow longer. These results suggest that cytoskeletal contraction is required only for the later stages of HT formation. In the model, a larger biaxial growth rate in the mesoderm compared to the endoderm causes the bilayered plate to bend ventrally, as the upper edge moves toward the midline, where it 'fuses' with the other half . This folding creates the upper section of the HT, as well as the foregut pocket bordered by the AIP. After this phase completes by stage HH7, contraction along the arch-shaped AIP pulls the lower edge of the plate downward, stretching the two layers. Results given by model are in reasonable agreement with experimental data for the shape of HT, as well as patterns of stress and strain. In conclusion, results of our study support our hypothesis for the creation of the heart tube.

Keywords: heart tube formation, FEM, chick embryo, biomechanics

Procedia PDF Downloads 275

Authors: Rohini Das, Subhasish Das, Smruti Rekha Sahoo, Shagupta Yesmin

Abstract:

The Paleoproterozoic Kolhan Group (Purana) ensemble constitutes the youngest lithostratigraphic 'outlier' in the Singhbhum Archaean craton. The Kolhan unconformably overlies both the Singhbhum granite and the Iron Ore Group (IOG). Representing a typical sandstone-shale ( +/- carbonates) sequence, the Kolhan is characterized by the development of thin and discontinuous patches of basal conglomerates draped by sandstone beds. The IOG-fault limits the western 'distal' margin of the Kolhan basin showing evidence of passive subsidence subsequent to the initial rifting stage. The basin evolved as a half-graben under the influence of an extensional stress regime. The assumption of a tectonic setting for the NE-SW trending Kolhan basin possibly relates to the basin opening to the E-W extensional stress system that prevailed during the development of the Newer Dolerite dyke. The Paleoproterozoic age of the Kolhan basin is based on the consideration of the conformable stress pattern responsible both for the basin opening and the development of the conjugate fracture system along which the Newer Dolerite dykes intruded the Singhbhum Archaean craton. The Kolhan sandstones show progressive change towards greater textural and mineralogical maturity in its upbuilding. The trend of variations in different mineralogical and textural attributes, however, exhibits inflections at different lithological levels. Petrological studies collectively indicate that the sandstones were dominantly derived from a weathered granitic crust under a humid climatic condition. Provenance-derived variations in sandstone compositions are therefore a key in unraveling regional tectonic histories. The basin axis controlled the progradation direction which was likely driven by climatically induced sediment influx, a eustatic fall, or both. In the case of the incongruent shift, increased sediment supply permitted the rivers to cross the basinal deep. Temporal association of the Kolhan with tectonic structures in the belt indicates that syn-tectonic thrust uplift, not isostatic uplift or climate, caused the influx of quartz. The sedimentation pattern in the Kolhan reflects a change from braided fluvial-ephemeral pattern to a fan-delta-lacustrine type. The channel geometries and the climate exerted a major control on the processes of sediment transfer. Repeated fault controlled uplift of the source followed by subsidence and forced regression, generated multiple sediment cyclicity that led to the fluvial-fan delta sedimentation pattern. Intermittent uplift of the faulted blocks exposed fresh bedrock to mechanical weathering that generated a large amount of detritus and resulted to forced regressions, repeatedly disrupting the cycles which may reflect a stratigraphic response of connected rift basins at the early stage of extension. The marked variations in the thickness of the fan delta succession and the stacking pattern in different measured profiles reflect the overriding tectonic controls on fan delta evolution. The accumulated fault displacement created higher accommodation and thicker delta sequences. Intermittent uplift of fault blocks exposed fresh bedrock to mechanical weathering, generated a large amount of detritus, and resulted in forced closure of the land-locked basin, repeatedly disrupting the fining upward pattern. The control of source rock lithology or climate was of secondary importance to tectonic effects. Such a retrograding fan delta could be a stratigraphic response of connected rift basins at the early stage of extension.

Keywords: Kolhan basin, petrology, sandstone, tectonics

Procedia PDF Downloads 474

Authors: Luvuno N. Jele, Warwick W. Hastie, Andrew Green

Abstract:

Calcarenite is a clastic sedimentary beach rock composed of more than 50% sand sized (0.0625 – 2 mm) carbonate grains. In South Africa, these rocks occur as a narrow belt along most of the coast of KwaZulu-Natal and sporadically along the coast of the Eastern Cape. Calcarenites contain a high percentage of calcium carbonate, and due to a number of its physical and structural features, like porosity, cementing material, sedimentary structures, grain shape, and grain size; they are more prone to chemical and mechanical weathering. The objective of the research is to study the strength and compressibility characteristics of the calcarenites along the coast of KwaZulu-Natal to be able to better understand the geotechnical behaviour of these rocks, which may help to predict areas along the coast which may be potentially susceptible to failure/differential settling resulting in damage to property. A total of 148 cores were prepared and analyzed. Cores were analyzed perpendicular and parallel to bedding. Tests were carried out in accordance with the relevant codes and recommendations of the International Society for Rock Mechanics, American Standard Testing Methods, and Committee of Land and Transport Standard Specifications for Road and Bridge Works for State Road Authorities. Test carried out included: x-ray diffraction, petrography, shape preferred orientation (SPO), 3-D Tomography, rock porosity, rock permeability, ethylene glycol, slake durability, rock water absorption, Duncan swelling index, triaxial compressive strength, Brazilian tensile strength and uniaxial compression test with elastic modulus. The beach-rocks have a uniaxial compressive strength (UCS) ranging from 17,84Mpa to 287,35Mpa and exhibit three types of failure; (1) single sliding shear failure, (2) complete cone development, and (3) splitting failure. Brazilian tensile strength of the rocks ranges from 2.56 Mpa to 12,40 Ma, with those tested perpendicular to bedding showing lower tensile strength. Triaxial compressive tests indicate calcarenites have strength ranging from 86,10 Mpa to 371,85 Mpa. Common failure mode in the triaxial test is a single sliding shear failure. Porosity of the rocks varies from 1.25 % to 26.52 %. Rock tests indicate that the direction of loading, whether it be parallel to bedding or perpendicular to bedding, plays no significantrole in the strength and durability of the calcarenites. Porosity, cement type, and grain texture play major roles.UCS results indicate that saturated cores are weaker in strength compared to dry samples. Thus, water or moisture content plays a significant role in the strength and durability of the beach-rock. Loosely packed, highly porous and low magnesian-calcite bearing calcarenites show a decrease in strength compared to the densely packed, low porosity and high magnesian-calcite bearing calcarenites.

Keywords: beach-rock, calcarenite, cement, compressive, failure, porosity, strength, tensile, grains

Procedia PDF Downloads 70

Authors: L. Kashyap, S. Jha, D. Shende, V. K. Mohan, P. Khanna, A. Aravindan, S. Kashyap, L. Singh, S. Aggarwal

Abstract:

Obesity is associated with a chronic inflammatory state. During surgery, there is an interplay between anaesthetic and surgical stress vis-a-vis the already present complex immune state. Moreover, the postoperative period is dictated by inflammation, which is crucial for wound healing and regeneration. An excess of inflammatory response might hamper recovery besides increasing the risk for infection and complications. There is definite evidence of the immunosuppressive role of inhaled anaesthetic agents. This immune modulation may be brought into effect directly by influencing the innate and adaptive immunity cells. The effects of propofol on immune mechanisms in has been widely elucidated because of its popularity. It reduces superoxide generation, elastase release, and chemotaxis. However, there is no unequivocal proof of one’s superiority over the other. Hence, an anaesthetic regimen with lesser inflammatory potential and specific to the obese patient is needed. OBESITA trial protocol (2019) by Sousa and co-workers in progress aims to test the hypothesis that anaesthesia with sevoflurane results in a weaker proinflammatory response compared to propofol, as evidenced by lower IL-6 and other biomarkers and an increased macrophage differentiation into M2 phenotype in adipose tissue. IL-6 was used as the objective parameter to evaluate inflammation as it is regulated by both surgery and anesthesia. It is the most sensitive marker of the inflammatory response to tissue damage since it is released within minutes by blood leukocytes. We hypothesized that maintenance of anaesthesia with propofol would lead to less inflammation than that with desflurane. Aims: The effect of two anaesthetic techniques, total intravenous anaesthesia (TIVA) with propofol and desflurane, on surgical stress response was evaluated. The primary objective was to compare serum interleukin-6 (IL-6) levels before and after surgery. Methods: In this prospective single-blinded randomized controlled trial undertaken, 30 obese patients (BMI>30 kg/m2) undergoing laparoscopic bariatric surgery under general anaesthesia were recruited. Patients were randomized to receive desflurane or TIVA using a target-controlled infusion for maintenance of anaesthesia. As a marker of inflammation, pre-and post-surgery IL-6 levels were compared. Results: After surgery, IL-6 levels increased significantly in both groups. The rise in IL-6 was less with TIVA than with desflurane; however, it did not reach significance. IL-6 rise post-surgery correlated positively with the complexity of procedure and duration of surgery and anaesthesia, rather than anaesthetic technique. Both groups did not differ in terms of intra-operative hemodynamic and respiratory variables, time to awakening, postoperative pulmonary complications, and duration of hospital stay. The incidence of nausea was significantly higher with desflurane than with TIVA. Conclusion: Inflammatory response did not differ as a function of anaesthetic technique when propofol and desflurane were compared. Also, patient and surgical variables dictated post-operative inflammation more than the anaesthetic factors. Further, larger sample size is needed to confirm or refute these findings.

Keywords: bariatric, biomarkers, inflammation, laparoscopy

Procedia PDF Downloads 95

Authors: Ali Ateş, Ansar B. Mwimbo, Ali H. Abdulkarim

Abstract:

General transport equation has a wide range of application in Fluid Mechanics and Heat Transfer problems. In this equation, generally when φ variable which represents a flow property is used to represent fluid velocity component, general transport equation turns into momentum equations or with its well known name Navier-Stokes equations. In these non-linear differential equations instead of seeking for analytic solutions, preferring numerical solutions is a more frequently used procedure. Finite difference method is a commonly used numerical solution method. In these equations using velocity and pressure gradients instead of stress tensors decreases the number of unknowns. Also, continuity equation, by integrating the system, number of equations is obtained as number of unknowns. In this situation, velocity and pressure components emerge as two important parameters. In the solution of differential equation system, velocities and pressures must be solved together. However, in the considered grid system, when pressure and velocity values are jointly solved for the same nodal points some problems confront us. To overcome this problem, using staggered grid system is a referred solution method. For the computerized solutions of the staggered grid system various algorithms were developed. From these, two most commonly used are SIMPLE and SIMPLER algorithms. In this study Navier-Stokes equations were numerically solved for Newtonian flow, whose mass or gravitational forces were neglected, for incompressible and laminar fluid, as a hydro dynamically fully developed region and in two dimensional cartesian coordinate system. Finite difference method was chosen as the solution method. This is a parametric study in which varying values of velocity components, pressure and Reynolds numbers were used. Differential equations were discritized using central difference and hybrid scheme. The discritized equation system was solved by Gauss-Siedel iteration method. SIMPLE and SIMPLER were used as solution algorithms. The obtained results, were compared for central difference and hybrid as discritization methods. Also, as solution algorithm, SIMPLE algorithm and SIMPLER algorithm were compared to each other. As a result, it was observed that hybrid discritization method gave better results over a larger area. Furthermore, as computer solution algorithm, besides some disadvantages, it can be said that SIMPLER algorithm is more practical and gave result in short time. For this study, a code was developed in DELPHI programming language. The values obtained in a computer program were converted into graphs and discussed. During sketching, the quality of the graph was increased by adding intermediate values to the obtained result values using Lagrange interpolation formula. For the solution of the system, number of grid and node was found as an estimated. At the same time, to indicate that the obtained results are satisfactory enough, by doing independent analysis from the grid (GCI analysis) for coarse, medium and fine grid system solution domain was obtained. It was observed that when graphs and program outputs were compared with similar studies highly satisfactory results were achieved.

Keywords: finite difference method, GCI analysis, numerical solution of the Navier-Stokes equations, SIMPLE and SIMPLER algoritms

Procedia PDF Downloads 362

Authors: Juan Pablo Bertuzzi, Mauro Chiarella

Abstract:

Employing a communication studies perspective and a socio-technological approach, this paper introduces a theoretical framework for understanding the concept of hybrid world; the avatarization phenomena; and the communicational archetype of co-hybridization. This analysis intends to make a contribution to future design of virtual reality experimental applications. Ultimately, this paper presents an ongoing research project that proposes the study of human-avatar interactions in digital educational environments, as well as an innovative reflection on inner digital communication. The aforementioned project presents the analysis of human-avatar interactions, through the development of an interactive experience in virtual reality. The goal is to generate an innovative communicational dimension that could reinforce the hypotheses presented throughout this paper. Being thought for its initial application in educational environments, the analysis and results of this research are dependent and have been prepared in regard of a meticulous planning of: the conception of a 3D digital platform; the interactive game objects; the AI or computer avatars; the human representation as hybrid avatars; and lastly, the potential of immersion, ergonomics and control diversity that can provide the virtual reality system and the game engine that were chosen. The project is divided in two main axes: The first part is the structural one, as it is mandatory for the construction of an original prototype. The 3D model is inspired by the physical space that belongs to an academic institution. The incorporation of smart objects, avatars, game mechanics, game objects, and a dialogue system will be part of the prototype. These elements have all the objective of gamifying the educational environment. To generate a continuous participation and a large amount of interactions, the digital world will be navigable both, in a conventional device and in a virtual reality system. This decision is made, practically, to facilitate the communication between students and teachers; and strategically, because it will help to a faster population of the digital environment. The second part is concentrated to content production and further data analysis. The challenge is to offer a scenario’s diversity that compels users to interact and to question their digital embodiment. The multipath narrative content that is being applied is focused on the subjects covered in this paper. Furthermore, the experience with virtual reality devices proposes users to experiment in a mixture of a seemingly infinite digital world and a small physical area of movement. This combination will lead the narrative content and it will be crucial in order to restrict user’s interactions. The main point is to stimulate and to grow in the user the need of his hybrid avatar’s help. By building an inner communication between user’s physicality and user’s digital extension, the interactions will serve as a self-guide through the gameworld. This is the first attempt to make explicit the avatarization phenomena and to further analyze the communicational archetype of co-hybridization. The challenge of the upcoming years will be to take advantage from these forms of generalized avatarization, in order to create awareness and establish innovative forms of hybridization.

Keywords: avatar, hybrid worlds, socio-technology, virtual reality

Procedia PDF Downloads 112

Authors: Maria Lazari, Lorenzo Sanavia

Abstract:

Mechanics of unsaturated soils has been an active field of research in the last decades. Efficient constitutive models that take into account the partial saturation of soil are necessary to solve a number of engineering problems e.g. instability of slopes and cuts due to heavy rainfalls. A large number of constitutive models can now be found in the literature that considers fundamental issues associated with the unsaturated soil behaviour, like the volume change and shear strength behaviour with suction or saturation changes. Partially saturated soils may either expand or collapse upon wetting depending on the stress level, and it is also possible that a soil might experience a reversal in the volumetric behaviour during wetting. Shear strength of soils also changes dramatically with changes in the degree of saturation, and a related engineering problem is slope failures caused by rainfall. There are several states of the art reviews over the last years for studying the topic, usually providing a thorough discussion of the stress state, the advantages, and disadvantages of specific constitutive models as well as the latest developments in the area of unsaturated soil modelling. However, only a few studies focused on the coupling between partial saturation states and time effects on the behaviour of geomaterials. Rate dependency is experimentally observed in the mechanical response of granular materials, and a viscoplastic constitutive model is capable of reproducing creep and relaxation processes. Therefore, in this work an elasto-viscoplastic constitutive model for unsaturated soils is proposed and validated on the basis of experimental data. The model constitutes an extension of an existing elastoplastic strain-hardening constitutive model capable of capturing the behaviour of variably saturated soils, based on energy conjugated stress variables in the framework of superposed continua. The purpose was to develop a model able to deal with possible mechanical instabilities within a consistent energy framework. The model shares the same conceptual structure of the elastoplastic laws proposed to deal with bonded geomaterials subject to weathering or diagenesis and is capable of modelling several kinds of instabilities induced by the loss of hydraulic bonding contributions. The novelty of the proposed formulation is enhanced with the incorporation of density dependent stiffness and hardening coefficients in order to allow the modeling of the pycnotropy behaviour of granular materials with a single set of material constants. The model has been implemented in the commercial FE platform PLAXIS, widely used in Europe for advanced geotechnical design. The algorithmic strategies adopted for the stress-point algorithm had to be revised to take into account the different approach adopted by PLAXIS developers in the solution of the discrete non-linear equilibrium equations. An extensive comparison between models with a series of experimental data reported by different authors is presented to validate the model and illustrate the capability of the newly developed model. After the validation, the effectiveness of the viscoplastic model is displayed by numerical simulations of a partially saturated slope failure of the laboratory scale and the effect of viscosity and degree of saturation on slope’s stability is discussed.

Keywords: PLAXIS software, slope, unsaturated soils, Viscoplasticity

Procedia PDF Downloads 194

Authors: Turky Al-Qahtani, Roustem Miftahof

Abstract:

Introduction: Under common assumptions of excitabi-lity, morphological (cellular) homogeneity, and spatial structural anomalies added as required, it has been shown that biological systems are able to display travelling wave dynamics. Being not self-sustainable, existence depends on the electrophysiological state of transmembrane ion channels and it requires an extrinsic/intrinsic periodic source. However, organs in the body are highly multicellular, heterogeneous, and their functionality is the outcome of electro-mechanical conjugation, rather than excitability only. Thus, peristalsis in the gut relies on spatiotemporal myoelectrical pattern formations between the mechanical, represented by smooth muscle cells (SM), and the control, comprised of a chain of primary sensory and motor neurones, components. Synaptically linked through the afferent and efferent pathways, they form a functional unit (FU) of the gut. Aims: These are: i) to study numerically the complex dynamics, and ii) to investigate the possibility of self-sustained myoelectrical activity in the FU. Methods: The FU recreates the following sequence of physiological events: deformation of mechanoreceptors of located in SM; generation and propagation of electrical waves of depolarisation - spikes - along the axon to the soma of the primary neurone; discharge of the primary neurone and spike propagation towards the motor neurone; burst of the motor neurone and transduction of spikes to SM, subsequently producing forces of contraction. These are governed by a system of nonlinear partial and ordinary differential equations being a modified version of the Hodgkin-Huxley model and SM fibre mechanics. In numerical experiments; the source of excitation is mechanical stretches of SM at a fixed amplitude and variable frequencies. Results: Low frequency (0.5 < v < 2 Hz) stimuli cause the propagation of spikes in the neuronal chain and, finally, the generation of active forces by SM. However, induced contractions are not sufficient to initiate travelling wave dynamics in the control system. At frequencies, 2 < v < 4 Hz, multiple low amplitude and short-lasting contractions are observed in SM after the termination of stretching. For frequencies (0.5 < v < 4 Hz), primary and sensory neurones demonstrate strong connectivity and coherent electrical activity. Significant qualitative and quantitative changes in dynamics of myoelectical patterns with a transition to a self-organised mode are recorded with the high degree of stretches at v = 4.5 Hz. Increased rates of deformation lead to the production of high amplitude signals at the mechanoreceptors with subsequent self-sustained excitation within the neuronal chain. Remarkably, the connection between neurones weakens resulting in incoherent firing. Further increase in a frequency of stimulation (v > 4.5 Hz) has a detrimental effect on the system. The mechanical and control systems become disconnected and exhibit uncoordinated electromechanical activity. Conclusion: To our knowledge, the existence of periodic activity in a multicellular, functionally heterogeneous biological system with mechano-electrical dynamics, such as the FU, has been demonstrated for the first time. These findings support the notion of possible peristalsis in the gut even in the absence of intrinsic sources - pacemaker cells. Results could be implicated in the pathogenesis of intestinal dysrythmia, a medical condition associated with motor dysfunction.

Keywords: complex dynamics, functional unit, the gut, dysrythmia

Procedia PDF Downloads 179

Authors: Chandra Shekhar Prasad, Ludek Pesek Prasad

Abstract:

In the present day fan blade of aero engine, turboprop propellers, gas turbine or steam turbine low-pressure blades are getting bigger, lighter and thus, become more flexible. Therefore, flutter, forced blade response and vibration related failure of the high aspect ratio blade are of main concern for the designers, thus need to be address properly in order to achieve successful component design. At the preliminary design stage large number of design iteration is need to achieve the utter free safe design. Most of the numerical method used for aeroelastic analysis is based on field-based methods such as finite difference method, finite element method, finite volume method or coupled. These numerical schemes are used to solve the coupled fluid Flow-Structural equation based on full Naiver-Stokes (NS) along with structural mechanics’ equations. These type of schemes provides very accurate results if modeled properly, however, they are computationally very expensive and need large computing recourse along with good personal expertise. Therefore, it is not the first choice for aeroelastic analysis during preliminary design phase. A reduced order aeroelastic model (ROAM) with acceptable accuracy and fast execution is more demanded at this stage. Similar ROAM are being used by other researchers for aeroelastic and force response analysis of turbomachinery. In the present paper new medium fidelity ROAM is successfully developed and implemented in numerical tool to simulated the aeroelastic stability phenomena in turbomachinery and well as flexible wings. In the present, a hybrid flow solver based on 3D viscous-inviscid coupled 3D panel method (PM) and 3d discrete vortex particle method (DVM) is developed, viscous parameters are estimated using boundary layer(BL) approach. This method can simulate flow separation and is a good compromise between accuracy and speed compared to CFD. In the second phase of the research work, the flow solver (PM) will be coupled with ROM non-linear beam element method (BEM) based FEM structural solver (with multibody capabilities) to perform the complete aeroelastic simulation of a steam turbine bladed disk, propellers, fan blades, aircraft wing etc. The partitioned based coupling approach is used for fluid-structure interaction (FSI). The numerical results are compared with experimental data for different test cases and for the blade cascade test case, experimental data is obtained from in-house lab experiments at IT CAS. Furthermore, the results from the new aeroelastic model will be compared with classical CFD-CSD based aeroelastic models. The proposed methodology for the aeroelastic stability analysis of gas turbine or steam turbine blades, or propellers or fan blades will provide researchers and engineers a fast, cost-effective and efficient tool for aeroelastic (classical flutter) analysis for different design at preliminary design stage where large numbers of design iteration are required in short time frame.

Keywords: aeroelasticity, beam element method (BEM), discrete vortex particle method (DVM), classical flutter, fluid-structure interaction (FSI), panel method, reduce order aeroelastic model (ROAM), turbomachinery, viscous-inviscid coupling

Procedia PDF Downloads 233

Authors: Lily Ranjbar, Haori Yang

Abstract:

Online education has been around for several decades, but the importance of online education became evident after the COVID-19 pandemic. Eventhough the online delivery approach works well for knowledge building through delivering content and oversight processes, it has limitations in developing hands-on laboratory skills, especially in the STEM field. During the pandemic, many education institutions faced numerous challenges in delivering lab-based courses, especially in the STEM field. Also, many students worldwide were unable to practice working with lab equipment due to social distancing or the significant cost of highly specialized equipment. The laboratory plays a crucial role in nuclear science and engineering education. It can engage students and improve their learning outcomes. In addition, online education and virtual labs have gained substantial popularity in engineering and science education. Therefore, developing virtual labs is vital for institutions to deliver high-class education to their students, including their online students. The School of Nuclear Science and Engineering (NSE) at Oregon State University, in partnership with SpectralLabs company, has developed an Advanced Virtual Radiation Detection and Measurement Lab (AVR-DML) to offer a fully online Master of Health Physics program. It was essential for us to use a system that could simulate nuclear modules that accurately replicate the underlying physics, the nature of radiation and radiation transport, and the mechanics of the instrumentations used in the real radiation detection lab. It was all accomplished using a Realistic, Adaptive, Interactive Learning System (RAILS). RAILS is a comprehensive software simulation-based learning system for use in training. It is comprised of a web-based learning management system that is located on a central server, as well as a 3D-simulation package that is downloaded locally to user machines. Users will find that the graphics, animations, and sounds in RAILS create a realistic, immersive environment to practice detecting different radiation sources. These features allow students to coexist, interact and engage with a real STEM lab in all its dimensions. It enables them to feel like they are in a real lab environment and to see the same system they would in a lab. Unique interactive interfaces were designed and developed by integrating all the tools and equipment needed to run each lab. These interfaces provide students full functionality for data collection, changing the experimental setup, and live data collection with real-time updates for each experiment. Students can manually do all experimental setups and parameter changes in this lab. Experimental results can then be tracked and analyzed in an oscilloscope, a multi-channel analyzer, or a single-channel analyzer (SCA). The advanced virtual radiation detection and measurement laboratory developed in this study enabled the NSE school to offer a fully online MHP program. This flexibility of course modality helped us to attract more non-traditional students, including international students. It is a valuable educational tool as students can walk around the virtual lab, make mistakes, and learn from them. They have an unlimited amount of time to repeat and engage in experiments. This lab will also help us speed up training in nuclear science and engineering.

Keywords: advanced radiation detection and measurement, virtual laboratory, realistic adaptive interactive learning system (rails), online education in stem fields, student engagement, stem online education, stem laboratory, online engineering education

Procedia PDF Downloads 61

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

Abstract:

Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

Procedia PDF Downloads 145