Search results for: ideal gas molecular movement (IGMM)

Authors: D. S. Naumann, B. J. Evans, O. Hassan

Abstract:

This paper outlines the development of an automated aerodynamic optimisation algorithm using a novel method of parameterising a computational mesh by employing user–defined control nodes. The shape boundary movement is coupled to the movement of the novel concept of the control nodes via a quasi-1D-linear deformation. Additionally, a second order smoothing step has been integrated to act on the boundary during the mesh movement based on the change in its second derivative. This allows for both linear and non-linear shape transformations dependent on the preference of the user. The domain mesh movement is then coupled to the shape boundary movement via a Delaunay graph mapping. A Modified Cuckoo Search (MCS) algorithm is used for optimisation within the prescribed design space defined by the allowed range of control node displacement. A finite volume compressible NavierStokes solver is used for aerodynamic modelling to predict aerodynamic design fitness. The resulting coupled algorithm is applied to a range of test cases in two dimensions including the design of a subsonic, transonic and supersonic intake and the optimisation approach is compared with more conventional optimisation strategies. Ultimately, the algorithm is tested on a three dimensional wing optimisation case.

Keywords: mesh movement, aerodynamic shape optimization, cuckoo search, shape parameterisation

Procedia PDF Downloads 305

Authors: Maria Joan Grafil, Hannah Wendam, Christine Joyce Yu

Abstract:

The use of social networking sites had been a big part of life of most people. One of the most popular among these is Facebook. Users range from young adults to late adults. While it is more popular among emerging and young adults, this social networking site gives people opportunities to express the self. Via Facebook, people have the opportunity to think about what they prefer to show others. This study identified which among the multiple facets of the self (real self, false self or ideal self) is dominantly presented by young adults and middle adults in using the social networking site Facebook. South Metro Manila was the locale of this study where 100 young adult participants (aged 18-25) were students from nearby universities and the 100 middle adult participants (aged 35-45) were working residents within the area. Participants were comprised of 53% females and 47% males. The data was gathered using a self-report questionnaire to determine which online self-presentation (real self-presentation, false self-presentation, or ideal self-presentation) of the participants has greater extent when engaging in the social networking site Facebook. Using means comparison, results showed that both young adults and middle adults engaged primarily in real self-presentation.

Keywords: false self, ideal self, middle adult, real self, self presentation, young adult

Procedia PDF Downloads 258

Authors: K. Veluraja

Abstract:

Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

Procedia PDF Downloads 107

Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

Procedia PDF Downloads 301

Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

Abstract:

Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

Procedia PDF Downloads 397

Authors: Nicola Bentham

Abstract:

Drawing on the concept of the Ideal Worker and Intersectionality as a Critical Social theory, this research examines to what extent minority ethnic female workers are excluded from the Ideal Worker concept in non-profits, specifically whilst these organizations undergo change to become more professionalized. Critical Discourse Analysis was used to analyse semi-structured interviews from 21 workers, including minority ethnic female, male and non-binary workers, who all represent a range of job roles across the non-profit sector (e.g., trustees, consultants, fundraisers, recruiters, Human Resource (HR), Equity, Diversity and Inclusion (EDI) professionals, etc.). Organizational literature, which provides the symbolic capital for the Ideal Worker concept within this sector and used by these workers within career development and recruitment practices, was further examined. Non-profits present an interesting context of tensions, given their historical ethos of philanthropic social change, whilst changing their present-day organisational practices to reflect the professionalized for-profit sector. This research aims to examine the technologies of inclusion that are used to validate the Ideal Worker concept and the tensions between the projected organisational rhetoric advocating for societal change and those internalized organizational practices that perpetuate workplace inequalities for minority ethnic females. In doing so, this research will provide an insight into the interplay between inclusion, performativity and underrepresentation; examining whether the latter can improve. This research contributes to the call for action regarding effective inclusion practices within non-profit organizations by advocating the use of a critical framework to be incorporated within organizational equity and inclusion strategies; thereby enabling effective sector-wide representation for minoritized workers.

Keywords: critical discourse analysis, professionalization, organizational change, ideal worker, non-profit, third sector, charity, intersectionality, inclusion, minority ethnic female

Procedia PDF Downloads 31

Authors: Krisstalova Dana, Mazal Jan

Abstract:

This article deals with geographical conditions in terrain and their effect on the movement of vehicles, their effect on speed and safety of movement of people and vehicles. Finding of the optimal routes outside the communication is studied in the army environment, but it occur in civilian as well, primarily in crisis situation, or by the provision of assistance when natural disasters such as floods, fires, storms etc., have happened. These movements require the optimization of routes when effects of geographical factors should be included. The most important factor is the surface of a terrain. It is based on several geographical factors as are slopes, soil conditions, micro-relief, a type of surface and meteorological conditions. Their mutual impact has been given by coefficient of deceleration. This coefficient can be used for the commander`s decision. New approaches and methods of terrain testing, mathematical computing, mathematical statistics or cartometric investigation are necessary parts of this evaluation.

Keywords: movement in a terrain, geographical factors, surface of a field, mathematical evaluation, optimization and searching paths

Procedia PDF Downloads 396

Authors: Hyeon Sop Baek

Abstract:

This paper will investigate the Korean concept of han and suggest that the feeling of han is essentially inseparable from the central project of the Korean neo-Confucian philosophical tradition. Han is a complex sentiment, but one may characterize it as an internally directed complex of sentiments of frustration, sadness, and anger. In particular, this paper aims to demonstrate that the Korean neo-Confucian project's ultimate objective was to build a pluralistic world – where different people can coexist together in harmony and participate in building the ideal world. Nevertheless, the confrontation between the neo-Confucian idea – that every person has the intrinsic potential to be moral – and the bleakness of reality that made their objective virtually impossible to achieve led to the formation and development of the feeling of han. The paper will first examine the concept of han and what it entails and then investigate the core elements of Korean neo-Confucianism, examining the works of Korean neo-Confucians, including Toegye, Yulgok, and Jeong Dojeon. Furthermore, the concept of plurality will be drawn from the political theory of Hannah Arendt. While the Arendtian and Korean neo-Confucian philosophies are ultimately different, this paper will contend that the two philosophies' broader aims share many resonating points. Specifically, within both philosophies, the human plurality – that all humans are equal but not the same – underlies the foundation of an ideal political realm. From there, an argument that the difficulty faced by the neo-Confucians in Korea in constructing a polity based on the ideal of respect and human moral capacity ultimately contributed to the emergence of the sentiment han will be presented. In conclusion, this paper will demonstrate that the ultimate objectives of Korean Confucianism lie in closing the gap between the ideal and reality in moral cultivation as well as its political project of building an ideal, pluralistic world, and han emerges from the realization of the difficulty of achieving that goal. Finally, this paper will contest that han needs not be perceived negatively, and han can be a driving force for political participation in the contemporary democratic, pluralistic society.

Keywords: Korea, Confucianism, neo-Confucianism, philosophy, han, Korean philosophy

Procedia PDF Downloads 110

Authors: Shiza Nisar

Abstract:

This study examines how editorials in Pakistan’s English-language newspapers represented the Aurat March in Pakistan, which is held on International Women’s Day, 8 March, to reclaim public spaces for women. There was a public outcry against the controversial movement, sparked by the key messages and slogans used to communicate with the masses. This research aims to study non-western news frames used by Pakistan’s leading English-language newspapers—Dawn, The Express Tribune, The News, and The Nation—for the portrayal of Aurat March since 2018. The findings show how these editorials construct and reinforce the concept of feminism being threatened by the dangerous other. This research aims to contribute to the understanding of Pakistan’s elite discourse, which insists that this event is a movement led by females in a male-dominated society to voice their rights and reclaim public spaces; however, this movement is more than just that.

Keywords: discourse, Aurat March, media framing, feminist movement, editorials

Procedia PDF Downloads 86

Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

Abstract:

A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

Procedia PDF Downloads 403

Authors: Robert Grzeszczak, Magdalena Gniadzik

Abstract:

The article deals with one of the most significant issues concerning the functioning of the internal market of the European Union – the free movement of workers and free movement of persons. The purpose is to identify the political and legal effects of the “renationalisation process” on the EU and its Member States. The concept of renationalisation is expressed through Member States’ aim to verify the relationship with the EU. The tendency is more visible in the public opinion of several MS’s of the ‘EU core’ and may be confirmed by the changes applied by the regulatory body. The thesis for the article is the return of renationalisation tendencies in the area of the Single Market, which is supported by, among others, an open criticism of the foundations of EU integration or considerations on withdrawal from the EU by some MS. This analysis will focus primarily on the effects that renationalisation may have on the free movement of persons. The free movement of persons is one of the key issues for the development of the European integration. It is still subject to theoretical reflections, new doubts and practical issues. The latest developments in politics, law and jurisprudence demonstrate the need to reflect on the attempts to redefine certain principles regarding migrant EU workers and their protection against nationality-based discrimination.

Keywords: European Union, Singel Market, free movement of persons, posting of workers

Procedia PDF Downloads 204

Authors: Zaralyn Bernardo, Dante Boac, Annabelle Del Rosario

Abstract:

Professional individuals who are in a primary role to impart learning with the new generation are alarmingly tend to have a vast decrease in their workforce due to stress at work. Thus, the study used mixed method research design to explore the ideal and actual coping patterns of college school teachers, both private and public, using Coping Response Inventory-Adult (CRI-Adult). It was suggested that in order for coping to be effective there must be a congruence or good match between coping efforts and preferred coping style. Results basically provided the same information on sources of teacher stress. However, workload and low salary were more likely heightened, for public and private school, respectively. There is also a significant difference between the ideal and actual coping style of college school teachers. Though the public school teachers leaned towards problem-focused as their ideal way of coping, both public and private teachers are somewhat inclined to use emotion-focused coping in actual situation. Results of FGD identified the factors that contribute to the incongruence or mismatch in their preferred style of coping and actual efforts to cope. Identified factors based on thematic analysis (TA) are clustered into themes such as affectivity and rehearsal of the preferred coping responses, sensitivity to pressure impairs coping efficacy, seeking for social acceptance and approval, indefinite appraisal of perceived stress, emotional dysregulation, and impulsivity, immediate desire to terminate negative emotion and adversity. Most of the factors somewhat provide partial elucidation on the engagement of the respondents on emotion-focused coping.

Keywords: coping responses subtypes, appraisal, teacher stress, ideal and actual coping

Procedia PDF Downloads 121

Authors: Wang Lin, Li Zhiqiang

Abstract:

The purpose of this paper is to analyze the cooperative learning behavior pattern based on the data of students' movement. The study firstly reviewed the cooperative learning theory and its research status, and briefly introduced the k-means clustering algorithm. Then, it used clustering algorithm and mathematical statistics theory to analyze the activity rhythm of individual student and groups in different functional areas, according to the movement data provided by 10 first-year graduate students. It also focused on the analysis of students' behavior in the learning area and explored the law of cooperative learning behavior. The research result showed that the cooperative learning behavior analysis method based on movement data proposed in this paper is feasible. From the results of data analysis, the characteristics of behavior of students and their cooperative learning behavior patterns could be found.

Keywords: behavior pattern, cooperative learning, data analyze, k-means clustering algorithm

Procedia PDF Downloads 154

Authors: Rajandeep Kaur, Rajeev Gupta

Abstract:

Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

Procedia PDF Downloads 72

Authors: Aneesh Joshi, Sagil James

Abstract:

Cold Spray (CS) process is deposition of solid particles over a substrate above a certain critical impact velocity. Unlike thermal spray processes, CS process does not melt the particles thus retaining their original physical and chemical properties. These characteristics make CS process ideal for various engineering applications involving metals, polymers, ceramics and composites. The bonding mechanism involved in CS process is extremely complex considering the dynamic nature of the process. Though CS process offers great promise for several engineering applications, the realization of its full potential is limited by the lack of understanding of the complex mechanisms involved in this process and the effect of critical process parameters on the deposition efficiency. The goal of this research is to understand the complex nanoscale mechanisms involved in CS process. The study uses Molecular Dynamics (MD) simulation technique to understand the material deposition phenomenon during the CS process. Impact of a single crystalline copper nanoparticle on copper substrate is modelled under varying process conditions. The quantitative results of the impacts at different velocities, impact angle and size of the particles are evaluated using flattening ratio, von Mises stress distribution and local shear strain. The study finds that the flattening ratio and hence the quality of deposition was highest for an impact velocity of 700 m/s, particle size of 20 Å and an impact angle of 90°. The stress and strain analysis revealed regions of shear instabilities in the periphery of impact and also revealed plastic deformation of the particles after the impact. The results of this study can be used to augment our existing knowledge in the field of CS processes.

Keywords: cold spray process, molecular dynamics simulation, nanoparticles, particle impact

Procedia PDF Downloads 338

Authors: Igor B. Sivaev

Abstract:

Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

Procedia PDF Downloads 135

Authors: Qiang Yang, Ping-An Du

Abstract:

Group decision making with multiple attribute has attracted intensive concern in the decision analysis area. This paper assumes that the contributions of all the decision makers (DMs) are not equal to the decision process based on different knowledge and experience in group setting. The aim of this paper is to develop a novel approach to determine weights of DMs in the group decision making problems. In this paper, the weights of DMs are determined in the group decision environment via angle cosine and projection method. First of all, the average decision of all individual decisions is defined as the ideal decision. After that, we define the weight of each decision maker (DM) by aggregating the angle cosine and projection between individual decision and ideal decision with associated direction indicator μ. By using the weights of DMs, all individual decisions are aggregated into a collective decision. Further, the preference order of alternatives is ranked in accordance with the overall row value of collective decision. Finally, an example in a chemical company is provided to illustrate the developed approach.

Keywords: angel cosine, ideal decision, projection method, weights of decision makers

Procedia PDF Downloads 347

Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

Abstract:

Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

Procedia PDF Downloads 256

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

Procedia PDF Downloads 296

Authors: A. Azari, S. S. K. Seyyedi

Abstract:

One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

Procedia PDF Downloads 250

Authors: M. Ekiert, T. Uhl, A. Mlyniec

Abstract:

Tendons are the biological soft tissue structures composed of collagen, proteoglycan, glycoproteins, water and cells of extracellular matrix (ECM). Tendons, which primary function is to transfer force generated by the muscles to the bones causing joints movement, are exposed to many micro and macro damages. In fact, tendons and ligaments trauma are one of the most numerous injuries of human musculoskeletal system, causing for many people (particularly for athletes and physically active people), recurring disorders, chronic pain or even inability of movement. The number of tendons reconstruction and transplantation procedures is increasing every year. Therefore, studies on soft tissues storage conditions (influencing i.e. tissue aging) seem to be an extremely important issue. In this study, an atomic-scale investigation on the kinetics of decomposition of two selected tendon components – collagen type I (which forms a 60-85% of a tendon dry mass) and elastin protein (which combine with ECM creates elastic fibers of connective tissues) is presented. A molecular model of collagen and elastin was developed based on crystal structure of triple-helical collagen-like 1QSU peptide and P15502 human elastin protein, respectively. Each model employed 4 linear strands collagen/elastin strands per unit cell, distributed in 2x2 matrix arrangement, placed in simulation box filled with water molecules. A decomposition phenomena was simulated with molecular dynamics (MD) method using ReaxFF force field and periodic boundary conditions. A set of NVT-MD runs was performed for 1000K temperature range in order to obtained temperature-depended rate of production of decomposition by-products. Based on calculated reaction rates activation energies and pre-exponential factors, required to formulate Arrhenius equations describing kinetics of decomposition of tested soft tissue components, were calculated. Moreover, by adjusting a model developed for collagen, system scalability and correct implementation of the periodic boundary conditions were evaluated. An obtained results provide a deeper insight into decomposition of selected tendon components. A developed methodology may also be easily transferred to other connective tissue elements and therefore might be used for further studies on soft tissues aging.

Keywords: decomposition, molecular dynamics, soft tissue, tendons

Procedia PDF Downloads 184

Authors: S. Pesina, T. Solonchak

Abstract:

Phenomenological analysis is not based on natural language, but ideal language which is able to be a carrier of ideal meanings – eidos representing typical structures or essences. For this purpose, it’s necessary to release from the spatio-temporal definiteness of a subject and then state its noetic essence (eidos) by means of free fantasy generation. Herewith, as if a totally new objectness is created - the universal, confirming the thesis that thinking process takes place in generalizations passing by numerous means through the specific to the general and from the general through the specific to the singular.

Keywords: lexical eidos, phenomenology, noema, polysemantic word, semantic core

Procedia PDF Downloads 246

Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

Abstract:

In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

Procedia PDF Downloads 531

Authors: Saimir Heta, Ilma Robo, Rialda Xhizdari, Kers Kapaj

Abstract:

The stability of an ideal disinfectant should be constant regardless of the change in the atmospheric conditions of the environment where it is kept. If the conditions such as temperature or humidity change, it is understood that it will also be necessary to approach possible changes in the holding materials such as plastic or glass bottles with the aim of protecting, for example, the disinfectant from the excessive lighting of the environment, which can also be translated as an increase in the temperature of disinfectant as a fluid. Material and Methods: In this study, an attempt was made to find the most recent published data about the best possible combination of disinfectants indicated for use after dental procedures. This purpose of the study was realized by comparing the basic literature that is studied in the field of dentistry by students with the most published data in the literature of recent years about this topic. Each disinfectant is represented by a number called the disinfectant count, in which different factors can influence the increase or reduction of variables whose production remains a specific statistic for a specific disinfectant. Results: The changes in the atmospheric conditions where the disinfectant is deposited and stored in the environment are known to affect the stability of the disinfectant as a fluid; this fact is known and even cited in the leaflets accompanying the manufactured boxes of disinfectants. It is these cares, in the form of advice, which are based not only on the preservation of the disinfectant but also on the application in order to have the desired clinical result. Aldehydes have the highest constant among the types of disinfectants, followed by acids. The lowest value of the constant belongs to the class of glycols, the predecessors of which were the halogens, in which class there are some representatives with disinfection applications. The class of phenols and acids have almost the same intervals of constants. Conclusions: If the goal were to find the ideal disinfectant among the large variety of disinfectants produced, a good starting point would be to find something unchanging or a fixed, unchanging element on the basis of which the comparison can be made properties of different disinfectants. Precisely based on the results of this study, the role of the specific constant according to the specific disinfectant is highlighted. Finding an ideal disinfectant, like finding a medication or the ideal antibiotic, is an ongoing but unattainable goal.

Keywords: different disinfectants, ideal, specific constant, dental procedures

Procedia PDF Downloads 40

Authors: Christina Adly, Meena Abdelmeseeh, Tamer Basha

Abstract:

This paper proposes a system for hand movement recognition using multichannel surface EMG(sEMG) signals obtained from 40 subjects using 40 different exercises, which are available on the Ninapro(Non-Invasive Adaptive Prosthetics) database. First, we applied processing methods to the raw sEMG signals to convert them to their amplitudes. Second, we used deep learning methods to solve our problem by passing the preprocessed signals to Fully connected neural networks(FCNN) and recurrent neural networks(RNN) with Long Short Term Memory(LSTM). Using intrasubject evaluation, The accuracy using the FCNN is 72%, with a processing time for training around 76 minutes, and for RNN's accuracy is 79.9%, with 8 minutes and 22 seconds processing time. Third, we applied some postprocessing methods to improve the accuracy, like majority voting(MV) and Movement Error Rate(MER). The accuracy after applying MV is 75% and 86% for FCNN and RNN, respectively. The MER value has an inverse relationship with the prediction delay while varying the window length for measuring the MV. The different part uses the RNN with the intersubject evaluation. The experimental results showed that to get a good accuracy for testing with reasonable processing time, we should use around 20 subjects.

Keywords: hand movement recognition, recurrent neural network, movement error rate, intrasubject evaluation, intersubject evaluation

Procedia PDF Downloads 105

Authors: Hy Dang, Bo Mei

Abstract:

The development of machine learning methods and techniques has opened doors for investigation in many areas such as medicines, economics, finance, etc. One active research area involving machine learning is stock market prediction. This research paper tries to consider multiple techniques and methods for stock movement prediction using historical price or price factors. The paper explores the effectiveness of some deep learning frameworks for forecasting stock. Moreover, an architecture (TimeStock) is proposed which takes the representation of time into account apart from the price information itself. Our model achieves a promising result that shows a potential approach for the stock movement prediction problem.

Keywords: classification, machine learning, time representation, stock prediction

Procedia PDF Downloads 109

Authors: Fakhrosadat Sajjadian, Ramin Ghasemi Shayan

Abstract:

The tumor microenvironment plays an fundamental part in tumor start, movement, metastasis, and treatment resistance. It varies from ordinary tissue in terms of its extracellular network, vascular and lymphatic arrange, as well as physiological conditions. The clinical application of atomic cancer imaging is regularly prevented by the tall commercialization costs of focused on imaging operators as well as the constrained clinical applications and little showcase measure of a few operators. . Since numerous cancer types share comparable characteristics of the tumor microenvironment, the capacity to target these biomarkers has the potential to supply clinically translatable atomic imaging advances for numerous types encompassing cancer and broad clinical applications. Noteworthy advance has been made in focusing on the tumor microenvironment for atomic cancer imaging. In this survey, we summarize the standards and methodologies of later progresses in atomic imaging of the tumor microenvironment, utilizing distinctive imaging modalities for early discovery and conclusion of cancer. To conclude, The tumor microenvironment (TME) encompassing tumor cells could be a profoundly energetic and heterogeneous composition of safe cells, fibroblasts, forerunner cells, endothelial cells, flagging atoms and extracellular network (ECM) components.

Keywords: molecular, imaging, TME, medicine

Procedia PDF Downloads 18

Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

Abstract:

Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

Procedia PDF Downloads 310

Authors: G. Espriú-Pérez, F. A. Vargas-Oviedo, I. Zenteno-Aguirrezábal, M. D. Moya-Bencomo

Abstract:

One of the injuries with a higher incidence among university-level athletes in the North of Mexico is presented in the knee. This injury generates absenteeism in training and competitions for at least 8 weeks. There is no active quantitative methodology, or protocol, that directly contributes to the clinical evaluation performed by the medical personnel at the prevalence of knee injuries. The main objective is to contribute with a quantitative tool that allows further development of preventive and corrective measures to these injuries. The study analyzed 55 athletes for 6 weeks, belonging to the disciplines of basketball, volleyball, soccer and swimming. Using a motion capture system (Nexus®, Vicon®), a three-dimensional analysis was developed that allows the measurement of the range of movement of the joint. To focus on the performance of the lower limb, eleven different movements were chosen from the Functional Performance Test, Functional Movement Screen, and the Cincinnati Jump Test. The research identifies the profile of the natural movement of a healthy knee, with the use of medical guidance, and its differences between each sport. The data recovered by the single-leg crossover hop managed to differentiate the type of knee movement among athletes. A maximum difference of 60° of offset was found in the adduction movement between male and female athletes of the same discipline. The research also seeks to serve as a guideline for the implementation of protocols that help identify the recovery level of such injuries.

Keywords: Cincinnati jump test, functional movement screen, functional performance test, knee, motion capture system

Procedia PDF Downloads 99

Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

Abstract:

In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

Procedia PDF Downloads 499