Search results for: computational contact mechanics

Authors: Virendra Nath, Vipin Kumar

Abstract:

Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

Procedia PDF Downloads 74

Authors: Jai Bakliya, Palak Dhamecha

Abstract:

Today customer satisfaction is given utmost priority be it any industry. But when it comes to hospitality industry this applies even more as they come in direct contact with customers while providing them services. Employee engagement is new concept adopted by Human Resource Department which impacts customer satisfactions. To satisfy your customers, it is necessary to see that the employees in the organisation are satisfied and engaged enough in their work that they meet the company’s expectations and contribute in the process of achieving company’s goals and objectives. After all employees is human capital of the organisation. Employee engagement has become a top business priority for every organisation. In this fast moving economy, business leaders know that having a potential and high-performing human resource is important for growth and survival. They recognize that a highly engaged manpower can increase innovation, productivity, and performance, while reducing costs related to retention and hiring in highly competitive talent markets. But while most executives see a clear need to improve employee engagement, many have yet to develop tangible ways to measure and tackle this goal. Employee Engagement is an approach which is applied to establish an emotional connection between an employee and the organisation which ensures the employee’s commitment towards his work which affects the productivity and overall performance of the organisation. The study was conducted in hospitality industry. A popular branded hotel was chosen as a sample unit. Data were collected, both qualitative and quantitative from respondents. It is found that employee engagement level of the organisation (Hotel) is quite low. This means that employees are not emotionally connected with the organisation which may in turn, affect performance of the employees it is important to note that in hospitality industry individual employee’s performance specifically in terms of emotional engagement is critical and, therefore, a low engagement level may contribute to low organisation performance. An attempt to this study was made to identify employee engagement level. Another objective to take this study was to explore the factors impeding employee engagement and to explore employee engagement facilitation. While in the hospitality industry where people tend to work for as long as 16 to 18 hours concepts like employee engagement is essential. Because employees get tired of their routine job and in case where job rotation cannot be done employee engagement acts as a solution. The study was conducted at Trident Hotel, Udaipur. It was conducted on the sample size of 30 in-house employees from 6 different departments. The various departments were: Accounts and General, Front Office, Food & Beverage Service, Housekeeping, Food & Beverage Production and Engineering. It was conducted with the help of research instrument. The research instrument was Questionnaire. Data collection source was primary source. Trident Udaipur is one of the busiest hotels in Udaipur. The occupancy rate of the guest over there is nearly 80%. Due the high occupancy rate employees or staff of the hotel used to remain very busy and occupied all the time in their work. They worked for their remuneration only. As a result, they do not have any encouragement for their work nor they are interested in going an extra mile for the organisation. The study result shows working environment factors including recognition and appreciation, opinions of the employee, counselling, feedback from superiors, treatment of managers and respect from the organisation are capable of increasing employee engagement level in the hotel. The above study result encouraged us to explore the factors contributed to low employee engagement. It is being found that factors such as recognition and appreciation, feedback from supervisors, opinion of the employee, counselling, feedback from supervisors, treatment from managers has contributed negatively to employee engagement level. Probable reasons for the low contribution are number of employees gave the negative feedback in accordance to the factors stated above of the organisation. It seems that the structure of organisation itself is responsible for the low contribution of employee engagement. The scope of this study is limited to trident hotel situated in the Udaipur. The limitation of the study was that that the results or findings were only based on the responses of respondents of Trident, Udaipur. And so the recommendations were also applicable in Trident, Udaipur and not to all the like organisations across the country. Through the data collected was further analysed, interpreted and concluded. On the basis of the findings, suggestions were provided to the hotel for improvisation.

Keywords: human resource, employee engagement, research, study

Procedia PDF Downloads 284

Authors: Guoyu Wang, Meilian Zhang, Chunhui LI, Bing Ren

Abstract:

In recent decades, a variety of floating structures have played a crucial role in ocean and marine engineering, such as ships, offshore platforms, floating breakwaters, fish farms, floating airports, etc. It is common for floating structures to suffer from loadings under waves, and the responses of the structures mounted in marine environments have a significant relation to the wave impacts. The interaction between surface waves and floating structures is one of the important issues in ship or marine structure design to increase performance and efficiency. With the progress of computational fluid dynamics, a number of numerical models based on the NS equations in the time domain have been developed to explore the above problem, such as the finite difference method or the finite volume method. Those traditional numerical simulation techniques for moving bodies are grid-based, which may encounter some difficulties when treating a large free surface deformation and a moving boundary. In these models, the moving structures in a Lagrangian formulation need to be appropriately described in grids, and the special treatment of the moving boundary is inevitable. Nevertheless, in the mesh-based models, the movement of the grid near the structure or the communication between the moving Lagrangian structure and Eulerian meshes will increase the algorithm complexity. Fortunately, these challenges can be avoided by the meshless particle methods. In the present study, a moving particle semi-implicit model is explored for the numerical simulation of fluid–structure interaction with surface flows, especially for coupling of fluid and moving rigid body. The equivalent momentum transfer method is proposed and derived for the coupling of fluid and rigid moving body. The structure is discretized into a group of solid particles, which are assumed as fluid particles involved in solving the NS equation altogether with the surrounding fluid particles. The momentum conservation is ensured by the transfer from those fluid particles to the corresponding solid particles. Then, the position of the solid particles is updated to keep the initial shape of the structure. Using the proposed method, the motions of a free-floating body in regular waves are numerically studied. The wave surface evaluation and the dynamic response of the floating body are presented. There is good agreement when the numerical results, such as the sway, heave, and roll of the floating body, are compared with the experimental and other numerical data. It is demonstrated that the presented MPS model is effective for the numerical simulation of fluid-structure interaction.

Keywords: floating body, fluid structure interaction, MPS, particle method, waves

Procedia PDF Downloads 44

Authors: Feng-Sheng Wang, Chao-Ting Cheng

Abstract:

Developing a drug from conception to launch is costly and time-consuming. Computer-aided methods can reduce research costs and accelerate the development process during the early drug discovery and development stages. This study developed a fuzzy multi-objective hierarchical optimization framework for identifying potential anticancer targets in a metabolic model. First, RNA-seq expression data of colorectal cancer samples and their healthy counterparts were used to reconstruct tissue-specific genome-scale metabolic models. The aim of the optimization framework was to identify anticancer targets that lead to cancer cell death and evaluate metabolic flux perturbations in normal cells that have been caused by cancer treatment. Four objectives were established in the optimization framework to evaluate the mortality of cancer cells for treatment and to minimize side effects causing toxicity-induced tumorigenesis on normal cells and smaller metabolic perturbations. Through fuzzy set theory, a multiobjective optimization problem was converted into a trilevel maximizing decision-making (MDM) problem. The applied nested hybrid differential evolution was applied to solve the trilevel MDM problem using two nutrient media to identify anticancer targets in the genome-scale metabolic model of colorectal cancer, respectively. Using Dulbecco’s Modified Eagle Medium (DMEM), the computational results reveal that the identified anticancer targets were mostly involved in cholesterol biosynthesis, pyrimidine and purine metabolisms, glycerophospholipid biosynthetic pathway and sphingolipid pathway. However, using Ham’s medium, the genes involved in cholesterol biosynthesis were unidentifiable. A comparison of the uptake reactions for the DMEM and Ham’s medium revealed that no cholesterol uptake reaction was included in DMEM. Two additional media, i.e., a cholesterol uptake reaction was included in DMEM and excluded in HAM, were respectively used to investigate the relationship of tumor cell growth with nutrient components and anticancer target genes. The genes involved in the cholesterol biosynthesis were also revealed to be determinable if a cholesterol uptake reaction was not induced when the cells were in the culture medium. However, the genes involved in cholesterol biosynthesis became unidentifiable if such a reaction was induced.

Keywords: Cancer metabolism, genome-scale metabolic model, constraint-based model, multilevel optimization, fuzzy optimization, hybrid differential evolution

Procedia PDF Downloads 55

Authors: Hamza Benzerrouk, Alexander Nebylov

Abstract:

In classical GNSS/INS integration designs, the loosely coupled approach uses the GNSS derived position and the velocity as the measurements vector. This design is suboptimal from the standpoint of preventing GNSSoutliers/outages. The tightly coupled GPS/INS navigation filter mixes the GNSS pseudo range and inertial measurements and obtains the vehicle navigation state as the final navigation solution. The ultra‐tightly coupled GNSS/INS design combines the I (inphase) and Q(quadrature) accumulator outputs in the GNSS receiver signal tracking loops and the INS navigation filter function intoa single Kalman filter variant (EKF, UKF, SPKF, CKF and HCKF). As mentioned, EKF and UKF are the most used nonlinear filters in the literature and are well adapted to inertial navigation state estimation when integrated with GNSS signal outputs. In this paper, it is proposed to move a step forward with more accurate filters and modern approaches called Cubature and High Degree cubature Kalman Filtering methods, on the basis of previous results solving the state estimation based on INS/GNSS integration, Cubature Kalman Filter (CKF) and High Degree Cubature Kalman Filter with (HCKF) are the references for the recent developed generalized Cubature rule based Kalman Filter (GCKF). High degree cubature rules are the kernel of the new solution for more accurate estimation with less computational complexity compared with the Gauss-Hermite Quadrature (GHQKF). Gauss-Hermite Kalman Filter GHKF which is not selected in this work because of its limited real-time implementation in high-dimensional state-spaces. In ultra tightly or a deeply coupled GNSS/INS system is dynamics EKF is used with transition matrix factorization together with GNSS block processing which is well described in the paper and assumes available the intermediary frequency IF by using a correlator samples with a rate of 500 Hz in the presented approach. GNSS (GPS+GLONASS) measurements are assumed available and modern SPKF with Cubature Kalman Filter (CKF) are compared with new versions of CKF called high order CKF based on Spherical-radial cubature rules developed at the fifth order in this work. Estimation accuracy of the high degree CKF is supposed to be comparative to GHKF, results of state estimation are then observed and discussed for different initialization parameters. Results show more accurate navigation state estimation and more robust GNSS receiver when Ultra Tightly Coupled approach applied based on High Degree Cubature Kalman Filter.

Keywords: GNSS, INS, Kalman filtering, ultra tight integration

Procedia PDF Downloads 261

Authors: Salma A. Mahmoud

Abstract:

Epigenetic, or alteration in gene expression influenced by extragenetic factors, has emerged as one of the most promising areas that will address some of the gaps in our current knowledge in understanding patterns of human variation. In the last decade, the research investigating epigenetic mechanisms in many fields has flourished and witnessed significant progress. It paved the way for a new era of integrated research especially between anthropology/archeology and life sciences. Skeletal remains are considered the most significant source of information for studying human variations across history, and by utilizing these valuable remains, we can interpret the past events, cultures and populations. In addition to archeological, historical and anthropological importance, studying bones has great implications in other fields such as medicine and science. Bones also can hold within them the secrets of the future as they can act as predictive tools for health, society characteristics and dietary requirements. Bones in their basic forms are composed of cells (osteocytes) that are affected by both genetic and environmental factors, which can only explain a small part of their variability. The primary objective of this project is to examine the epigenetic landscape/signature within bones of archeological remains as a novel marker that could reveal new ways to conceptualize chronological events, gender differences, social status and ecological variations. We attempted here to address discrepancies in common variants such as methylome as well as novel epigenetic regulators such as chromatin remodelers, which to our best knowledge have not yet been investigated by anthropologists/ paleoepigenetists using plethora of techniques (biological, computational, and statistical). Moreover, extracting epigenetic information from bones will highlight the importance of osseous material as a vector to study human beings in several contexts (social, cultural and environmental), and strengthen their essential role as model systems that can be used to investigate and construct various cultural, political and economic events. We also address all steps required to plan and conduct an epigenetic analysis from bone materials (modern and ancient) as well as discussing the key challenges facing researchers aiming to investigate this field. In conclusion, this project will serve as a primer for bioarcheologists/anthropologists and human biologists interested in incorporating epigenetic data into their research programs. Understanding the roles of epigenetic mechanisms in bone structure and function will be very helpful for a better comprehension of their biology and highlighting their essentiality as interdisciplinary vectors and a key material in archeological research.

Keywords: epigenetics, archeology, bones, chromatin, methylome

Procedia PDF Downloads 86

Authors: Dmitry A. Koptelov, Leonid M. Mestetskiy

Abstract:

Voronoi Diagram (VD) of finite set of disjoint simple polygons, called sites, is a partition of plane into loci (for each site at the locus) – regions, consisting of points that are closer to a given site than to all other. Set of polygons is a universal model for many applications in engineering, geoinformatics, design, computer vision, and graphics. VD of polygons construction usually done with a reduction to task of constructing VD of segments, for which there are effective O(n log n) algorithms for n segments. Preprocessing – constructing segments from polygons’ sides, and postprocessing – polygon’s loci construction by merging the loci of the sides of each polygon are also included in reduction. This approach doesn’t take into account two specific properties of the resulting segment sites. Firstly, all this segments are connected in pairs in the vertices of the polygons. Secondly, on the one side of each segment lies the interior of the polygon. The polygon is obviously included in its locus. Using this properties in the algorithm for VD construction is a resource to reduce computations. The article proposes an algorithm for the direct construction of VD of polygonal sites. Algorithm is based on sweepline paradigm, allowing to effectively take into account these properties. The solution is performed based on reduction. Preprocessing is the constructing of set of sites from vertices and edges of polygons. Each site has an orientation such that the interior of the polygon lies to the left of it. Proposed algorithm constructs VD for set of oriented sites with sweepline paradigm. Postprocessing is a selecting of edges of this VD formed by the centers of empty circles touching different polygons. Improving the efficiency of the proposed sweepline algorithm in comparison with the general Fortune algorithm is achieved due to the following fundamental solutions: 1. Algorithm constructs only such VD edges, which are on the outside of polygons. Concept of oriented sites allowed to avoid construction of VD edges located inside the polygons. 2. The list of events in sweepline algorithm has a special property: the majority of events are connected with “medium” polygon vertices, where one incident polygon side lies behind the sweepline and the other in front of it. The proposed algorithm processes such events in constant time and not in logarithmic time, as in the general Fortune algorithm. The proposed algorithm is fully implemented and tested on a large number of examples. The high reliability and efficiency of the algorithm is also confirmed by computational experiments with complex sets of several thousand polygons. It should be noted that, despite the considerable time that has passed since the publication of Fortune's algorithm in 1986, a full-scale implementation of this algorithm for an arbitrary set of segment sites has not been made. The proposed algorithm fills this gap for an important special case - a set of sites formed by polygons.

Keywords: voronoi diagram, sweepline, polygon sites, fortunes' algorithm, segment sites

Procedia PDF Downloads 148

Authors: E. Salem

Abstract:

Combustion has been used for a long time as a means of energy extraction. However, in recent years, there has been a further increase in air pollution, through pollutants such as nitrogen oxides, acid etc. In order to solve this problem, there is a need to reduce carbon and nitrogen oxides through learn burning modifying combustors and fuel dilution. A numerical investigation has been done to investigate the effectiveness of several reduced mechanisms in terms of computational time and accuracy, for the combustion of the hydrocarbons/air or diluted with hydrogen in a micro combustor. The simulations were carried out using the ANSYS Fluent 19.1. To validate the results “PREMIX and CHEMKIN” codes were used to calculate 1D premixed flame based on the temperature, composition of burned and unburned gas mixtures. Numerical calculations were carried for several hydrocarbons by changing the equivalence ratios and adding small amounts of hydrogen into the fuel blends then analyzing the flammable limit, the reduction in NOx and CO emissions, then comparing it to experimental data. By solving the conservations equations, several global reduced mechanisms (2-9-12) were obtained. These reduced mechanisms were simulated on a 2D cylindrical tube with dimensions of 40 cm in length and 2.5 cm diameter. The mesh of the model included a proper fine quad mesh, within the first 7 cm of the tube and around the walls. By developing a proper boundary layer, several simulations were performed on hydrocarbon/air blends to visualize the flame characteristics than were compared with experimental data. Once the results were within acceptable range, the geometry of the combustor was modified through changing the length, diameter, adding hydrogen by volume, and changing the equivalence ratios from lean to rich in the fuel blends, the results on flame temperature, shape, velocity and concentrations of radicals and emissions were observed. It was determined that the reduced mechanisms provided results within an acceptable range. The variation of the inlet velocity and geometry of the tube lead to an increase of the temperature and CO2 emissions, highest temperatures were obtained in lean conditions (0.5-0.9) equivalence ratio. Addition of hydrogen blends into combustor fuel blends resulted in; reduction in CO and NOx emissions, expansion of the flammable limit, under the condition of having same laminar flow, and varying equivalence ratio with hydrogen additions. The production of NO is reduced because the combustion happens in a leaner state and helps in solving environmental problems.

Keywords: combustor, equivalence-ratio, hydrogenation, premixed flames

Procedia PDF Downloads 96

Authors: Erika Yamaguchi, Sirawadee Arunyanrt, Shunichi Ohmori, Kazuho Yoshimoto

Abstract:

In this paper, we suggest a simulation tool to make a decision of monthly production planning for maximizing a profit of Specialty store retailer of Private label Apparel (SPA) firms. Most of SPA firms are fabless and make outsourcing deals for productions with factories of their subcontractors. Every month, SPA firms make a booking for production lines and manpower in the factories. The booking is conducted a few months in advance based on a demand prediction and a monthly production planning at that time. However, the demand prediction is updated month by month, and the monthly production planning would change to meet the latest demand prediction. Then, SPA firms have to change the capacities initially booked within a certain range to suit to the monthly production planning. The booking system is called “capacity-booking”. These days, though it is an issue for SPA firms to make precise monthly production planning, many firms are still conducting the production planning by empirical rules. In addition, it is also a challenge for SPA firms to match their products and factories with considering their demand predictabilities and regulation abilities. In this paper, we suggest a model for considering these two issues. An objective is to maximize a total profit of certain periods, which is sales minus costs of production, inventory, and capacity-booking penalty. To make a better monthly production planning at SPA firms, these points should be considered: demand predictabilities by random trends, previous and next month’s production planning of the target month, and regulation abilities of the capacity-booking. To decide matching products and factories for outsourcing, it is important to consider seasonality, volume, and predictability of each product, production possibility, size, and regulation ability of each factory. SPA firms have to consider these constructions and decide orders with several factories per one product. We modeled these issues as a linear programming. To validate the model, an example of several computational experiments with a SPA firm is presented. We suppose four typical product groups: basic, seasonal (Spring / Summer), seasonal (Fall / Winter), and spot product. As a result of the experiments, a monthly production planning was provided. In the planning, demand predictabilities from random trend are reduced by producing products which are different product types. Moreover, priorities to produce are given to high-margin products. In conclusion, we developed a simulation tool to make a decision of monthly production planning which is useful when the production planning is set every month. We considered the features of capacity-booking, and matching of products and factories which have different features and conditions.

Keywords: capacity-booking, SPA, monthly production planning, linear programming

Procedia PDF Downloads 496

Authors: Ciara Pienaar, J. W. Odendaal, J. Joubert, J. C. Smit

Abstract:

Radar cross section (RCS) of dielectric objects play an important role in many applications, such as low observability technology development, drone detection, and monitoring as well as coastal surveillance. Various materials are used to construct the targets of interest such as metal, wood, composite materials, radar absorbent materials, and other dielectrics. Since simulated datasets are increasingly being used to supplement infield measurements, as it is more cost effective and a larger variety of targets can be simulated, it is important to have a high level of confidence in the predicted results. Confidence can be attained through validation. Various computational electromagnetic (CEM) methods are capable of predicting the RCS of dielectric targets. This study will extend previous studies by validating full-wave and asymptotic RCS simulations of dielectric targets with measured data. The paper will provide measured RCS data of a number of canonical dielectric targets exhibiting different material properties. As stated previously, these measurements are used to validate numerous CEM methods. The dielectric properties are accurately characterized to reduce the uncertainties in the simulations. Finally, an analysis of the sensitivity of oblique and normal incidence scattering predictions to material characteristics is also presented. In this paper, the ability of several CEM methods, including method of moments (MoM), and physical optics (PO), to calculate the RCS of dielectrics were validated with measured data. A few dielectrics, exhibiting different material properties, were selected and several canonical targets, such as flat plates and cylinders, were manufactured. The RCS of these dielectric targets were measured in a compact range at the University of Pretoria, South Africa, over a frequency range of 2 to 18 GHz and a 360° azimuth angle sweep. This study also investigated the effect of slight variations in the material properties on the calculated RCS results, by varying the material properties within a realistic tolerance range and comparing the calculated RCS results. Interesting measured and simulated results have been obtained. Large discrepancies were observed between the different methods as well as the measured data. It was also observed that the accuracy of the RCS data of the dielectrics can be frequency and angle dependent. The simulated RCS for some of these materials also exhibit high sensitivity to variations in the material properties. Comparison graphs between the measured and simulation RCS datasets will be presented and the validation thereof will be discussed. Finally, the effect that small tolerances in the material properties have on the calculated RCS results will be shown. Thus the importance of accurate dielectric material properties for validation purposes will be discussed.

Keywords: asymptotic, CEM, dielectric scattering, full-wave, measurements, radar cross section, validation

Procedia PDF Downloads 218

Authors: M. Bonello, D. Micallef, S. P. Borg

Abstract:

Driven by increased comfort standards, but at the same time high energy consciousness, energy-efficient space cooling has become an essential aspect of building design. Its aims are simple, aiming at providing satisfactory thermal comfort for individuals in an interior space using low energy consumption cooling systems. In this context, evaporative cooling is both an energy-efficient and an eco-friendly cooling process. In the past two decades, several academic studies have been performed to determine the resulting thermal comfort produced by an evaporative cooling system, including studies on temperature profiles, air speed profiles, effect of clothing and personnel activity. To the best knowledge of the authors, no studies have yet considered the analysis of relative humidity (RH) profiles in a space cooled using evaporative cooling. Such a study will determine the effect of different humidity levels on a person's thermal comfort and aid in the consequent improvement designs of such future systems. Under this premise, the research objective is to characterise the resulting different RH profiles in a chamber micro-climate using the evaporative cooling system in which the inlet air speed, temperature and humidity content are varied. The chamber shall be modelled using Computational Fluid Dynamics (CFD) in ANSYS Fluent. Relative humidity shall be modelled using a species transport model while the k-ε RNG formulation is the proposed turbulence model that is to be used. The model shall be validated with measurements taken using an identical test chamber in which tests are to be conducted under the different inlet conditions mentioned above, followed by the verification of the model's mesh and time step. The verified and validated model will then be used to simulate other inlet conditions which would be impractical to conduct in the actual chamber. More details of the modelling and experimental approach will be provided in the full paper The main conclusions from this work are two-fold: the micro-climatic relative humidity spatial distribution within the room is important to consider in the context of investigating comfort at occupant level; and the investigation of a human being's thermal comfort (based on Predicted Mean Vote – Predicted Percentage Dissatisfied [PMV-PPD] values) and its variation with different locations of relative humidity values. The study provides the necessary groundwork for investigating the micro-climatic RH conditions of environments cooled using evaporative cooling. Future work may also target the analysis of ways in which evaporative cooling systems may be improved to better the thermal comfort of human beings, specifically relating to the humidity content around a sedentary person.

Keywords: chamber micro-climate, evaporative cooling, relative humidity, thermal comfort

Procedia PDF Downloads 134

Authors: M. Khorshed Alam, H. Takaba

Abstract:

The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

Procedia PDF Downloads 171

Authors: Ameni Mejri, Moufida Hajjaj, Salem Hasnaoui, Ridha Bouallegue

Abstract:

The technology advances have most lately made the millimeter wave (mmWave) communication possible. Due to the huge amount of spectrum that is available in MmWave frequency bands, this promising candidate is considered as a key technology for the deployment of 5G cellular networks. In order to enhance system capacity and achieve spectral efficiency, very large antenna arrays are employed at mmWave systems by exploiting array gain. However, it has been shown that conventional beamforming strategies are not suitable for mmWave hardware implementation. Therefore, new features are required for mmWave cellular applications. Unlike traditional multiple-input-multiple-output (MIMO) systems for which only digital precoders are essential to accomplish precoding, MIMO technology seems to be different at mmWave because of digital precoding limitations. Moreover, precoding implements a greater number of radio frequency (RF) chains supporting more signal mixers and analog-to-digital converters. As RF chain cost and power consumption is increasing, we need to resort to another alternative. Although the hybrid precoding architecture has been regarded as the best solution based on a combination between a baseband precoder and an RF precoder, we still do not get the optimal design of hybrid precoders. According to the mapping strategies from RF chains to the different antenna elements, there are two main categories of hybrid precoding architecture. Given as a hybrid precoding sub-array architecture, the partially-connected structure reduces hardware complexity by using a less number of phase shifters, whereas it sacrifices some beamforming gain. In this paper, we treat the hybrid precoder design in mmWave MIMO systems as a problem of matrix factorization. Thus, we adopt the alternating minimization principle in order to solve the design problem. Further, we present our proposed algorithm for the partially-connected structure, which is based on the iterative hard thresholding method. Through simulation results, we show that our hybrid precoding algorithm provides significant performance gains over existing algorithms. We also show that the proposed approach reduces significantly the computational complexity. Furthermore, valuable design insights are provided when we use the proposed algorithm to make simulation comparisons between the hybrid precoding partially-connected structure and the fully-connected structure.

Keywords: alternating minimization, hybrid precoding, iterative hard thresholding, low-complexity, millimeter wave communication, partially-connected structure

Procedia PDF Downloads 295

Authors: Shing-Cheng Chang, Cheng-Hao Yang, Wen-Sheng Chang, Chih-Chia Lin, Chun-Han Li

Abstract:

The solid oxide fuel cell (SOFC) is a promising green technology which can achieve a high electrical efficiency. Due to the high operating temperature of SOFC stack, the off-gases at high temperature from anode and cathode outlets are introduced into an afterburner to convert the chemical energy into thermal energy by combustion. The heat is recovered to preheat the fresh air and fuel gases before they pass through the stack during the SOFC power generation system operation. For an afterburner of the SOFC system, the temperature control with a good thermal uniformity is important. A burner with a well-designed geometry usually can achieve a satisfactory performance. To design an afterburner for an SOFC system, the computational fluid dynamics (CFD) simulation is adoptable. In this paper, the hydrogen combustion characteristics in an afterburner with simple geometry are studied by using CFD. The burner is constructed by a cylinder chamber with the configuration of a fuel gas inlet, an air inlet, and an exhaust outlet. The flow field and temperature distributions inside the afterburner under different fuel and air flow rates are analyzed. To improve the temperature uniformity of the afterburner during the SOFC system operation, the flow paths of anode/cathode off-gases are varied by changing the positions of fuels and air inlet channel to improve the heat and flow field synergy in the burner furnace. Because the air flow rate is much larger than the fuel gas, the flow structure and heat transfer in the afterburner is dominated by the air flow path. The present work studied the effects of fluid flow structures on the combustion characteristics of an SOFC afterburner by three simulation models with a cylindrical combustion chamber and a tapered outlet. All walls in the afterburner are assumed to be no-slip and adiabatic. In each case, two set of parameters are simulated to study the transport phenomena of hydrogen combustion. The equivalence ratios are in the range of 0.08 to 0.1. Finally, the pattern factor for the simulation cases is calculated to investigate the effect of gas inlet locations on the temperature uniformity of the SOFC afterburner. The results show that the temperature uniformity of the exhaust gas can be improved by simply adjusting the position of the gas inlet. The field synergy analysis indicates the design of the fluid flow paths should be in the way that can significantly contribute to the heat transfer, i.e. the field synergy angle should be as small as possible. In the study cases, the averaged synergy angle of the burner is about 85̊, 84̊, and 81̊ respectively.

Keywords: afterburner, combustion, field synergy, solid oxide fuel cell

Procedia PDF Downloads 112

Authors: Matthew E. Potter, Daniel J. Stewart, Lindsay M. Armstrong, Pier J. A. Sazio, Robert R. Raja

Abstract:

Rising CO₂ levels in the atmosphere means that CO₂ is a highly desirable feedstock. This requires specific catalysts to be designed to activate this inert molecule, combining a catalytic site tailored for CO₂ transformations with a support that can readily adsorb CO₂. Metal organic frameworks (MOFs) are regularly used as CO₂ sorbents. The organic nature of the linker molecules, connecting the metal nodes, offers many post-synthesis modifications to introduce catalytic active sites into the frameworks. However, the metal nodes may be coordinatively unsaturated, allowing them to bind to organic moieties. Imidazoles have shown promise catalyzing the formation of cyclic carbonates from epoxides with CO₂. Typically, this synthesis route employs toxic reagents such as phosgene, liberating HCl. Therefore an alternative route with CO₂ is highly appealing. In this work we design active sites for CO₂ activation, by tethering substituted-imidazole organocatalytic species to the available Cr3+ metal nodes of a Cr-MIL-101 MOF, for the first time, to create a tailored species for carbon capture utilization applications. Our tailored design strategy combining a CO₂ sorbent, Cr-MIL-101, with an anchored imidazole results in a highly active and selective multifunctional catalyst, achieving turnover frequencies of over 750 hr-1. These findings demonstrate the synergy between the MOF framework and imidazoles for CO₂ utilization applications. Further, the effect of substrate variation has been explored yielding mechanistic insights into this process. Through characterization, we show that the structural and compositional integrity of the Cr-MIL-101 has been preserved on functionalizing the imidazoles. Further, we show the binding of the imidazoles to the Cr3+ metal nodes. This can be seen through our EPR study, where the distortion of the Cr3+ on binding to the imidazole shows the CO₂ binding site is close to the active imidazole. This has a synergistic effect, improving catalytic performance. We believe the combination of MOF support and organocatalyst allows many possibilities to generate new multifunctional catalysts for CO₂ utilisation. In conclusion, we have validated our design procedure, combining a known CO₂ sorbent, with an active imidazole species to create a unique tailored multifunctional catalyst for CO₂ utilization. This species achieves high activity and selectivity for the formation of cyclic carbonates and offers a sustainable alternative to traditional synthesis methods. This work represents a unique design strategy for CO₂ utilization while offering exciting possibilities for further work in characterization, computational modelling, and post-synthesis modification.

Keywords: carbonate, catalysis, MOF, utilisation

Procedia PDF Downloads 152

Authors: F. Ghani, T. S. O’Donovan

Abstract:

Today, the global solar thermal market is dominated by two collector types; the flat plate and evacuated tube collector. With regards to the number of installations worldwide, the evacuated tube collector is the dominant variant primarily due to the Chinese market but the flat plate collector dominates both the Australian and European markets. The market share of the evacuated tube collector is, however, growing in Australia due to a common belief that this collector type is ‘more efficient’ and, therefore, the better choice for hot water applications. In this study, we investigate this issue further to assess the validity of this statement. This was achieved by methodically comparing the performance and economics of several solar thermal systems comprising of; a low-performance flat plate collector, a high-performance flat collector, and an evacuated tube collector coupled with a storage tank and pump. All systems were simulated using the commercial software package Polysun for four climate zones in Australia to take into account different weather profiles in the study and subjected to a thermal load equivalent to a household comprising of four people. Our study revealed that the energy savings and payback periods varied significantly for systems operating under specific environmental conditions. Solar fractions ranged between 58 and 100 per cent, while payback periods range between 3.8 and 10.1 years. Although the evacuated tube collector was found to operate with a marginally higher thermal efficiency over the selective surface flat plate collector due to reduced ambient heat loss, the high-performance flat plate collector outperformed the evacuated tube collector on thermal yield. This result was obtained as the flat plate collector possesses a significantly higher absorber to gross collector area ratio over the evacuated tube collector. Furthermore, it was found for Australian regions operating with a high average solar radiation intensity and ambient temperature, the lower performance collector is the preferred choice due to favorable economics and reduced stagnation temperature. Our study has provided additional insight into the thermal performance and economics of the two prevalent solar thermal collectors currently available. A computational investigation has been carried out specifically for the Australian climate due to its geographic size and significant variation in weather. For domestic hot water applications were fluid temperatures between 50 and 60 degrees Celsius are sought, the flat plate collector is both technically and economically favorable over the evacuated tube collector. This research will be useful to system design engineers, solar thermal manufacturers, and those involved in policy to encourage the implementation of solar thermal systems into the hot water market.

Keywords: solar thermal, energy analysis, flat plate, evacuated tube, collector performance

Procedia PDF Downloads 194

Authors: Yew Mun Yip, Dawei Zhang

Abstract:

Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

Procedia PDF Downloads 234

Authors: Veenapani Rajeev Verma

Abstract:

Context: Assessing facility readiness is paramount as it can indicate capacity of facilities to provide essential care for resilience to health challenges. In the context of decentralization, estimation of supply side readiness indices at sub national level is imperative for effective evidence based policy but remains a colossal challenge due to lack of dependable and representative data sources. Setting: District Poonch of Jammu and Kashmir was selected for this study. It is remote, rural district with unprecedented topographical barriers and is identified as high priority by government. It is also a fragile area as is bounded by Line of Control with Pakistan bearing the brunt of cease fire violations, military skirmishes and sporadic militant attacks. Hilly geographical terrain, rudimentary/absence of road network and impoverishment are quintessential to this area. Objectives: Objective of the study is to a) Evaluate the service readiness of health facilities and create a concise index subsuming plethora of discrete indicators and b) Ascertain supply side barriers in service provisioning via stakeholder’s analysis. Study also strives to expand analytical domain unravelling context and area specific intricacies associated with service delivery. Methodology: Mixed method approach was employed to triangulate quantitative analysis with qualitative nuances. Facility survey encompassing 90 Subcentres, 44 Primary health centres, 3 Community health centres and 1 District hospital was conducted to gauge general service availability and service specific availability (depth of coverage). Compendium of checklist was designed using Indian Public Health Standards (IPHS) in form of standard core questionnaire and scorecard generated for each facility. Information was collected across dimensions of amenities, equipment, medicines, laboratory and infection control protocols as proposed in WHO’s Service Availability and Readiness Assesment (SARA). Two stage polychoric principal component analysis employed to generate a parsimonious index by coalescing an array of tracer indicators. OLS regression method used to determine factors explaining composite index generated from PCA. Stakeholder analysis was conducted to discern qualitative information. Myriad of techniques like observations, key informant interviews and focus group discussions using semi structured questionnaires on both leaders and laggards were administered for critical stakeholder’s analysis. Results: General readiness score of health facilities was found to be 0.48. Results indicated poorest readiness for subcentres and PHC’s (first point of contact) with composite score of 0.47 and 0.41 respectively. For primary care facilities; principal component was characterized by basic newborn care as well as preparedness for delivery. Results revealed availability of equipment and surgical preparedness having lowest score (0.46 and 0.47) for facilities providing secondary care. Presence of contractual staff, more than 1 hr walk to facility, facilities in zone A (most vulnerable) to cross border shelling and facilities inaccessible due to snowfall and thick jungles was negatively associated with readiness index. Nonchalant staff attitude, unavailability of staff quarters, leakages and constraint in supply chain of drugs and consumables were other impediments identified. Conclusions/Policy Implications: It is pertinent to first strengthen primary care facilities in this setting. Complex dimensions such as geographic barriers, user and provider behavior is not under precinct of this methodology.

Keywords: effective coverage, principal component analysis, readiness index, universal health coverage

Procedia PDF Downloads 86

Authors: Martin Juckel

Abstract:

Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

Procedia PDF Downloads 149

Authors: Stefan Papastefanou

Abstract:

Artificial intelligence (AI) is an interdisciplinary field of computer science with the aim of creating intelligent machine behavior. Early approaches to AI have been configured to operate in very constrained environments where the behavior of the AI system was previously determined by formal rules. Knowledge was presented as a set of rules that allowed the AI system to determine the results for specific problems; as a structure of if-else rules that could be traversed to find a solution to a particular problem or question. However, such rule-based systems typically have not been able to generalize beyond the knowledge provided. All over the world and especially in IT-heavy industries such as the United States, the European Union, Singapore, and China, machine learning has developed to be an immense asset, and its applications are becoming more and more significant. It has to be examined how such products of machine learning models can and should be protected by IP law and for the purpose of this paper patent law specifically, since it is the IP law regime closest to technical inventions and computing methods in technical applications. Genetic breeding models are currently less popular than recursive neural network method and deep learning, but this approach can be more easily described by referring to the evolution of natural organisms, and with increasing computational power; the genetic breeding method as a subset of the evolutionary algorithms models is expected to be regaining popularity. The research method focuses on patentability (according to the world’s most significant patent law regimes such as China, Singapore, the European Union, and the United States) of AI inventions and machine learning. Questions of the technical nature of the problem to be solved, the inventive step as such, and the question of the state of the art and the associated obviousness of the solution arise in the current patenting processes. Most importantly, and the key focus of this paper is the problem of patenting inventions that themselves are developed through machine learning. The inventor of a patent application must be a natural person or a group of persons according to the current legal situation in most patent law regimes. In order to be considered an 'inventor', a person must actually have developed part of the inventive concept. The mere application of machine learning or an AI algorithm to a particular problem should not be construed as the algorithm that contributes to a part of the inventive concept. However, when machine learning or the AI algorithm has contributed to a part of the inventive concept, there is currently a lack of clarity regarding the ownership of artificially created inventions. Since not only all European patent law regimes but also the Chinese and Singaporean patent law approaches include identical terms, this paper ultimately offers a comparative analysis of the most relevant patent law regimes.

Keywords: algorithms, inventor, genetic breeding models, machine learning, patentability

Procedia PDF Downloads 93

Authors: Amir Nazemi, Milad Ramezankhani, Marian Kӧrber, Abbas S. Milani

Abstract:

The excellent strength to weight ratio of woven fabric composites, along with their high formability, is one of the primary design parameters defining their increased use in modern manufacturing processes, including those in aerospace and automotive. However, for emerging automated preform processes under the smart manufacturing paradigm, complex geometries of finished components continue to bring several challenges to the designers to cope with manufacturing defects on site. Wrinklinge. g. is a common defectoccurring during the forming process and handling of semi-finished textile composites. One of the main reasons for this defect is the weak bending stiffness of fibers in unconsolidated state, causing excessive relative motion between them. Further challenges are represented by the automated handling of large-area fiber blanks with specialized gripper systems. For fabric composites forming simulations, the finite element (FE)method is a longstanding tool usedfor prediction and mitigation of manufacturing defects. Such simulations are predominately meant, not only to predict the onset, growth, and shape of wrinkles but also to determine the best processing condition that can yield optimized positioning of the fibers upon forming (or robot handling in the automated processes case). However, the need for use of small-time steps via explicit FE codes, facing numerical instabilities, as well as large computational time, are among notable drawbacks of the current FEtools, hindering their extensive use as fast and yet efficient digital twins in industry. This paper presents a novel woven fabric simulation technique through the application of the material point method (MPM), which enables the use of much larger time steps, facing less numerical instabilities, hence the ability to run significantly faster and efficient simulationsfor fabric materials handling and forming processes. Therefore, this method has the ability to enhance the development of automated fiber handling and preform processes by calculating the physical interactions with the MPM fiber models and rigid tool components. This enables the designers to virtually develop, test, and optimize their processes based on either algorithmicor Machine Learning applications. As a preliminary case study, forming of a hemispherical plain weave is shown, and the results are compared to theFE simulations, as well as experiments.

Keywords: material point method, woven fabric composites, forming, material handling

Procedia PDF Downloads 151

Authors: Amit Gill, Lalith Wijerathne, Sebastian Poledna

Abstract:

This research presents the details of the implementation of high performance computing (HPC) extension of agent-based economic models (ABEMs) to simulate hundreds of millions of heterogeneous agents. ABEMs offer an alternative approach to study the economy as a dynamic system of interacting heterogeneous agents, and are gaining popularity as an alternative to standard economic models. Over the last decade, ABEMs have been increasingly applied to study various problems related to monetary policy, bank regulations, etc. When it comes to predicting the effects of local economic disruptions, like major disasters, changes in policies, exogenous shocks, etc., on the economy of the country or the region, it is pertinent to study how the disruptions cascade through every single economic entity affecting its decisions and interactions, and eventually affect the economic macro parameters. However, such simulations with hundreds of millions of agents are hindered by the lack of HPC enhanced ABEMs. In order to address this, a scalable Distributed Memory Parallel (DMP) implementation of ABEMs has been developed using message passing interface (MPI). A balanced distribution of computational load among MPI-processes (i.e. CPU cores) of computer clusters while taking all the interactions among agents into account is a major challenge for scalable DMP implementations. Economic agents interact on several random graphs, some of which are centralized (e.g. credit networks, etc.) whereas others are dense with random links (e.g. consumption markets, etc.). The agents are partitioned into mutually-exclusive subsets based on a representative employer-employee interaction graph, while the remaining graphs are made available at a minimum communication cost. To minimize the number of communications among MPI processes, real-life solutions like the introduction of recruitment agencies, sales outlets, local banks, and local branches of government in each MPI-process, are adopted. Efficient communication among MPI-processes is achieved by combining MPI derived data types with the new features of the latest MPI functions. Most of the communications are overlapped with computations, thereby significantly reducing the communication overhead. The current implementation is capable of simulating a small open economy. As an example, a single time step of a 1:1 scale model of Austria (i.e. about 9 million inhabitants and 600,000 businesses) can be simulated in 15 seconds. The implementation is further being enhanced to simulate 1:1 model of Euro-zone (i.e. 322 million agents).

Keywords: agent-based economic model, high performance computing, MPI-communication, MPI-process

Procedia PDF Downloads 105

Authors: Ana Julia C. Kfouri

Abstract:

A prerequisite of any building design is to provide security to the users, taking the climate and its physical and physical-geometrical variables into account. It is also important to highlight the relevance of the right material elements, which arise between the person and the agent, and must provide improved thermal comfort conditions and low environmental impact. Furthermore, technology is constantly advancing, as well as computational simulations for projects, and they should be used to develop sustainable building and to provide higher quality of life for its users. In relation to comfort, the more satisfied the building users are, the better their intellectual performance will be. Based on that, the study of thermal comfort in educational buildings is of relative relevance, since the thermal characteristics in these environments are of vital importance to all users. Moreover, educational buildings are large constructions and when they are poorly planned and executed they have negative impacts to the surrounding environment, as well as to the user satisfaction, throughout its whole life cycle. In this line of thought, to evaluate university classroom conditions, it was accomplished a detailed case study on the thermal comfort situation at Federal University of Parana (UFPR). The main goal of the study is to perform a thermal analysis in three classrooms at UFPR, in order to address the subjective and physical variables that influence thermal comfort inside the classroom. For the assessment of the subjective components, a questionnaire was applied in order to evaluate the reference for the local thermal conditions. Regarding the physical variables, it was carried out on-site measurements, which consist of performing measurements of air temperature and air humidity, both inside and outside the building, as well as meteorological variables, such as wind speed and direction, solar radiation and rainfall, collected from a weather station. Then, a computer simulation based on results from the EnergyPlus software to reproduce air temperature and air humidity values of the three classrooms studied was conducted. The EnergyPlus outputs were analyzed and compared with the on-site measurement results to be possible to come out with a conclusion related to the local thermal conditions. The methodological approach included in the study allowed a distinct perspective in an educational building to better understand the classroom thermal performance, as well as the reason of such behavior. Finally, the study induces a reflection about the importance of thermal comfort for educational buildings and propose thermal alternatives for future projects, as well as a discussion about the significant impact of using computer simulation on engineering solutions, in order to improve the thermal performance of UFPR’s buildings.

Keywords: computer simulation, educational buildings, EnergyPlus, humidity, temperature, thermal comfort

Procedia PDF Downloads 365

Authors: Aprajeeta Jha, Punyadarshini P. Tripathy

Abstract:

Drying technologies for various food processing operations shares an inevitable linkage with energy, cost and environmental sustainability. Hence, solar drying of food grains has become imperative choice to combat duo challenges of meeting high energy demand for drying and to address climate change scenario. But performance and reliability of solar dryers depend hugely on sunshine period, climatic conditions, therefore, offer a limited control over drying conditions and have lower efficiencies. Solar drying technology, supported by Photovoltaic (PV) power plant and hybrid type solar air collector can potentially overpower the disadvantages of solar dryers. For development of such robust hybrid dryers; to ensure quality and shelf-life of paddy grains the optimization of process parameter becomes extremely critical. Investigation of the moisture distribution profile within the grains becomes necessary in order to avoid over drying or under drying of food grains in hybrid solar dryer. Computational simulations based on finite element modeling can serve as potential tool in providing a better insight of moisture migration during drying process. Hence, present work aims at optimizing the process parameters and to develop a 3-dimensional (3D) finite element model (FEM) for predicting moisture profile in paddy during solar drying. COMSOL Multiphysics was employed to develop a 3D finite element model for predicting moisture profile. Furthermore, optimization of process parameters (power level, air velocity and moisture content) was done using response surface methodology in design expert software. 3D finite element model (FEM) for predicting moisture migration in single kernel for every time step has been developed and validated with experimental data. The mean absolute error (MAE), mean relative error (MRE) and standard error (SE) were found to be 0.003, 0.0531 and 0.0007, respectively, indicating close agreement of model with experimental results. Furthermore, optimized process parameters for drying paddy were found to be 700 W, 2.75 m/s at 13% (wb) with optimum temperature, milling yield and drying time of 42˚C, 62%, 86 min respectively, having desirability of 0.905. Above optimized conditions can be successfully used to dry paddy in PV integrated solar dryer in order to attain maximum uniformity, quality and yield of product. PV-integrated hybrid solar dryers can be employed as potential and cutting edge drying technology alternative for sustainable energy and food security.

Keywords: finite element modeling, moisture migration, paddy grain, process optimization, PV integrated hybrid solar dryer

Procedia PDF Downloads 120

Authors: Elisabetta Cianfanelli, Paolo Pupparo, Maria Claudia Coppola

Abstract:

The recent evolutions in the innovation processes and in the intrinsic tendencies of the product development process, lead to new considerations on the design flow. The instability and complexity that contemporary life describes, defines new problems in the production of products, stimulating at the same time the adoption of new solutions across the entire design process. The advent of Additive Manufacturing, but also of IOT and AI technologies, continuously puts us in front of new paradigms regarding design as a social activity. The totality of these technologies from the point of view of application describes a whole series of problems and considerations immanent to design thinking. Addressing these problems may require some initial intuition and the use of some provisional set of rules or plausible strategies, i.e., heuristic reasoning. At the same time, however, the evolution of digital technology and the computational speed of new design tools describe a new and contrary design framework in which to operate. It is therefore interesting to understand the opportunities and boundaries of the new man-algorithm relationship. The contribution investigates the man-algorithm relationship starting from the state of the art of the Made in Italy model, the most known fields of application are described and then focus on specific cases in which the mutual relationship between man and AI becomes a new driving force of innovation for entire production chains. On the other hand, the use of algorithms could engulf many design phases, such as the definition of shape, dimensions, proportions, materials, static verifications, and simulations. Operating in this context, therefore, becomes a strategic action, capable of defining fundamental choices for the design of product systems in the near future. If there is a human-algorithm combination within a new integrated system, quantitative values can be controlled in relation to qualitative and material values. The trajectory that is described therefore becomes a new design horizon in which to operate, where it is interesting to highlight the good practices that already exist. In this context, the designer developing new forms can experiment with ways still unexpressed in the project and can define a new synthesis and simplification of algorithms, so that each artifact has a signature in order to define in all its parts, emotional and structural. This signature of the designer, a combination of values and design culture, will be internal to the algorithms and able to relate to digital technologies, creating a generative dialogue for design purposes. The result that is envisaged indicates a new vision of digital technologies, no longer understood only as of the custodians of vast quantities of information, but also as a valid integrated tool in close relationship with the design culture.

Keywords: decision making, design euristics, product design, product design process, design paradigms

Procedia PDF Downloads 85

Authors: Gamaliel Salazar, Adriana Chazaro, Oscar Madrigal

Abstract:

The evolution of Unmanned Aerial Systems (UAS) has made it possible to develop new vehicles capable to perform microgravity experiments which due its cost and complexity were beyond the reach for many institutions. In this study, the aerodynamic behavior of an UAS is studied through its deceleration stage after an initial free fall phase (where the microgravity effect is generated) using Computational Fluid Dynamics (CFD). Due to the fact that the payload would be analyzed under a microgravity environment and the nature of the payload itself, the speed of the UAS must be reduced in a smoothly way. Moreover, the terminal speed of the vehicle should be low enough to preserve the integrity of the payload and vehicle during the landing stage. The UAS model is made by a study pod, control surfaces with fixed and mobile sections, landing gear and two semicircular wing sections. The speed of the vehicle is decreased by increasing the angle of attack (AoA) of each wing section from 2° (where the airfoil S1091 has its greatest aerodynamic efficiency) to 80°, creating a circular wing geometry. Drag coefficients (Cd) and forces (Fd) are obtained employing CFD analysis. A simplified 3D model of the vehicle is analyzed using Ansys Workbench 16. The distance between the object of study and the walls of the control volume is eight times the length of the vehicle. The domain is discretized using an unstructured mesh based on tetrahedral elements. The refinement of the mesh is made by defining an element size of 0.004 m in the wing and control surfaces in order to figure out the fluid behavior in the most important zones, as well as accurate approximations of the Cd. The turbulent model k-epsilon is selected to solve the governing equations of the fluids while a couple of monitors are placed in both wing and all-body vehicle to visualize the variation of the coefficients along the simulation process. Employing a statistical approximation response surface methodology the case of study is parametrized considering the AoA of the wing as the input parameter and Cd and Fd as output parameters. Based on a Central Composite Design (CCD), the Design Points (DP) are generated so the Cd and Fd for each DP could be estimated. Applying a 2nd degree polynomial approximation the drag coefficients for every AoA were determined. Using this values, the terminal speed at each position is calculated considering a specific Cd. Additionally, the distance required to reach the terminal velocity at each AoA is calculated, so the minimum distance for the entire deceleration stage without comprising the payload could be determine. The Cd max of the vehicle is 1.18, so its maximum drag will be almost like the drag generated by a parachute. This guarantees that aerodynamically the vehicle can be braked, so it could be utilized for several missions allowing repeatability of microgravity experiments.

Keywords: microgravity effect, response surface, terminal speed, unmanned system

Procedia PDF Downloads 145

Authors: Weikang Gong, Chunhua Li

Abstract:

Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

Procedia PDF Downloads 102

Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

Abstract:

Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

Procedia PDF Downloads 199

Authors: Shabnam Najafi, Metin Turkay

Abstract:

Network design problem (NDP) is used to determine the set of optimal values for certain pre-specified decision variables such as capacity expansion of nodes and links by optimizing various system performance measures including safety, congestion, and accessibility. The designed transportation network should improve objective functions defined for the system by considering the route choice behaviors of network users at the same time. The NDP studies mostly investigated the random demand and route selection constraints separately due to computational challenges. In this work, we consider both random demand and route selection constraints simultaneously. This work presents a nonlinear stochastic model for land use and road network design problem to address the development of different functional zones in urban areas by considering both cost function and air pollution. This model minimizes cost function and air pollution simultaneously with random demand and stochastic route selection constraint that aims to optimize network performance via road capacity expansion. The Bureau of Public Roads (BPR) link impedance function is used to determine the travel time function in each link. We consider a city with origin and destination nodes which can be residential or employment or both. There are set of existing paths between origin-destination (O-D) pairs. Case of increasing employed population is analyzed to determine amount of roads and origin zones simultaneously. Minimizing travel and expansion cost of routes and origin zones in one side and minimizing CO emission in the other side is considered in this analysis at the same time. In this work demand between O-D pairs is random and also the network flow pattern is subject to stochastic user equilibrium, specifically logit route choice model. Considering both demand and route choice, random is more applicable to design urban network programs. Epsilon-constraint is one of the methods to solve both linear and nonlinear multi-objective problems. In this work epsilon-constraint method is used to solve the problem. The problem was solved by keeping first objective (cost function) as the objective function of the problem and second objective as a constraint that should be less than an epsilon, where epsilon is an upper bound of the emission function. The value of epsilon should change from the worst to the best value of the emission function to generate the family of solutions representing Pareto set. A numerical example with 2 origin zones and 2 destination zones and 7 links is solved by GAMS and the set of Pareto points is obtained. There are 15 efficient solutions. According to these solutions as cost function value increases, emission function value decreases and vice versa.

Keywords: epsilon-constraint, multi-objective, network design, stochastic

Procedia PDF Downloads 617

Authors: Rafael do Amaral Teodoro, Leandro Augusto da Silva

Abstract:

Originated from graphite, graphene is a two-dimensional (2D) material that promises to revolutionize technology in many different areas, such as energy, telecommunications, civil construction, aviation, textile, and medicine. This is possible because its structure, formed by carbon bonds, provides desirable optical, thermal, and mechanical characteristics that are interesting to multiple areas of the market. Thus, several research and development centers are studying different manufacturing methods and material applications of graphene, which are often compromised by the scarcity of more agile and accurate methodologies to characterize the material – that is to determine its composition, shape, size, and the number of layers and crystals. To engage in this search, this study proposes a computational methodology that applies deep learning to identify graphene oxide crystals in order to characterize samples by crystal sizes. To achieve this, a fully convolutional neural network called U-net has been trained to segment SEM graphene oxide images. The segmentation generated by the U-net is fine-tuned with a standard deviation technique by classes, which allows crystals to be distinguished with different labels through an object delimitation algorithm. As a next step, the characteristics of the position, area, perimeter, and lateral measures of each detected crystal are extracted from the images. This information generates a database with the dimensions of the crystals that compose the samples. Finally, graphs are automatically created showing the frequency distributions by area size and perimeter of the crystals. This methodological process resulted in a high capacity of segmentation of graphene oxide crystals, presenting accuracy and F-score equal to 95% and 94%, respectively, over the test set. Such performance demonstrates a high generalization capacity of the method in crystal segmentation, since its performance considers significant changes in image extraction quality. The measurement of non-overlapping crystals presented an average error of 6% for the different measurement metrics, thus suggesting that the model provides a high-performance measurement for non-overlapping segmentations. For overlapping crystals, however, a limitation of the model was identified. To overcome this limitation, it is important to ensure that the samples to be analyzed are properly prepared. This will minimize crystal overlap in the SEM image acquisition and guarantee a lower error in the measurements without greater efforts for data handling. All in all, the method developed is a time optimizer with a high measurement value, considering that it is capable of measuring hundreds of graphene oxide crystals in seconds, saving weeks of manual work.

Keywords: characterization, graphene oxide, nanomaterials, U-net, deep learning

Procedia PDF Downloads 135