Search results for: molecular modelling

Authors: Aamir Mubashar, Ibrahim Fiaz

Abstract:

This research presents a three-dimensional finite element modelling strategy to simulate damage in a quasi-static three-point bending analysis of woven twill 2/2 type carbon fibre reinforced plastic (CFRP) composite on a micro-meso level using cohesive zone modelling technique. A meso scale finite element model comprised of a number of plies was developed in the commercial finite element code Abaqus/explicit. The interfaces between the plies were explicitly modelled using cohesive zone elements to allow for debonding by crack initiation and propagation. Load-deflection response of the CRFP within the quasi-static range was obtained and compared with the data existing in the literature. This provided validation of the model at the global scale. The outputs resulting from the global model were then used to develop a simulation model capturing the micro-meso scale material features. The sub-model consisted of a refined mesh representative volume element (RVE) modelled in texgen software, which was later embedded with cohesive elements in the finite element software environment. The results obtained from the developed strategy were successful in predicting the overall load-deflection response and the damage in global and sub-model at the flexure limit of the specimen. Detailed analysis of the effects of the micro-scale features was carried out.

Keywords: woven composites, multi-scale modelling, cohesive zone, finite element model

Procedia PDF Downloads 118

Authors: Chaudhari S. G., Saxena, S.

Abstract:

We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

Procedia PDF Downloads 443

Authors: Mahesh Kothari, K. D. Gharde

Abstract:

The ANN and fuzzy logic (FL) models were developed to predict the runoff and sediment yield for catchment of Kal river, India using 21 years (1991 to 2011) rainfall and other hydrological data (evaporation, temperature and streamflow lag by one and two day) and 7 years data for sediment yield modelling. The ANN model performance improved with increasing the input vectors. The fuzzy logic model was performing with R value more than 0.95 during developmental stage and validation stage. The comparatively FL model found to be performing well to ANN in prediction of runoff and sediment yield for Kal river.

Keywords: transferred function, sigmoid, backpropagation, membership function, defuzzification

Procedia PDF Downloads 543

Authors: A. Shebani, C. Pislaru

Abstract:

Wear of materials is an everyday experience and has been observed and studied for long time. The prediction of wear is a fundamental problem in the industrial field, mainly correlated to the planning of maintenance interventions and economy. Pin-on-disc test is the most common test which is used to study the wear behaviour. In this paper, the pin-on-disc (AEROTECH UNIDEX 11) is used for the investigation of the effects of normal load and hardness of material on the wear under dry and sliding conditions. In the pin-on-disc rig, two specimens were used; one, a pin which is made of steel with a tip, is positioned perpendicular to the disc, where the disc is made of aluminium. The pin wear and disc wear were measured by using the following instruments: The Talysurf instrument, a digital microscope, and the alicona instrument; where the Talysurf profilometer was used to measure the pin/disc wear scar depth, and the alicona was used to measure the volume loss for pin and disc. After that, the Archard model, American Society for Testing and Materials model (ASTM), and neural network model were used for pin/disc wear modelling and the simulation results are implemented by using the Matlab program. This paper focuses on how the alicona can be considered as a powerful tool for wear measurements and how the neural network is an effective algorithm for wear estimation.

Keywords: wear modelling, Archard Model, ASTM Model, Neural Networks Model, Pin-on-disc Test, Talysurf, digital microscope, Alicona

Procedia PDF Downloads 429

Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

Abstract:

Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

Procedia PDF Downloads 356

Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

Abstract:

The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

Procedia PDF Downloads 260

Authors: V. Geza, J. Vencels, G. Zageris, S. Pavlovs

Abstract:

One of the most perspective methods to produce SoG-Si is refinement via metallurgical route. The most critical part of this route is refinement from boron and phosphorus. Therefore, a new approach could address this problem. We propose an approach of creating surface waves on silicon melt’s surface in order to enlarge its area and accelerate removal of boron via chemical reactions and evaporation of phosphorus. A two dimensional numerical model is created which includes coupling of electromagnetic and fluid dynamic simulations with free surface dynamics. First results show behaviour similar to experimental results from literature.

Keywords: numerical modelling, silicon refinement, surface waves, VOF method

Procedia PDF Downloads 234

Authors: Mahdi Golriz

Abstract:

The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

Procedia PDF Downloads 131

Authors: Sophie N. Selby-Pham, Yudie Wang, Louise Bennett

Abstract:

Consumption of grapes promotes health and reduces the risk of chronic diseases due to the action of grape phytochemicals in regulation of Oxidative Stress and Inflammation (OSI). The bioefficacy of phytochemicals depends on their absorption in the human body. The time required for phytochemicals to achieve maximal plasma concentration (Tₘₐₓ) after oral intake reflects the time window of maximal bioefficacy of phytochemicals, with Tₘₐₓ dependent on physicochemical properties of phytochemicals. This research collated physicochemical properties of grape phytochemicals from white and red grapes to predict their Tₘₐₓ using pharmacokinetic modelling. The predicted values of Tₘₐₓ were then compared to the measured Tₘₐₓ collected from clinical studies to determine the accuracy of prediction. In both liquid and solid intake forms, white grapes exhibit a shorter Tₘₐₓ range (0.5-2.5 h) versus red grapes (1.5-5h). The prediction accuracy of Tₘₐₓ for grape phytochemicals was 33.3% total error of prediction compared to the mean, indicating high prediction accuracy. Pharmacokinetic modelling allows prediction of Tₘₐₓ without costly clinical trials, informing dosing frequency for sustained presence of phytochemicals in the body to optimize the health benefits of phytochemicals.

Keywords: absorption kinetics, phytochemical, phytochemical absorption prediction model, Vitis vinifera

Procedia PDF Downloads 127

Authors: Alime Cengiz, Talip Kahyaoglu

Abstract:

Roasting process has the major importance to obtain desired aromatic taste of nuts. In this study, two kinds of roasting process were applied to hulled sesame seeds - vacuum oven and hot air roasting. Efficiency of Gene Expression Programming (GEP), a new soft computing technique of evolutionary algorithm that describes the cause and effect relationships in the data modelling system, and response surface methodology (RSM) were examined in the modelling of roasting processes over a range of temperature (120-180°C) for various times (30-60 min). Color attributes (L*, a*, b*, Browning Index (BI)), textural properties (hardness and fracturability) and moisture content were evaluated and modelled by RSM and GEP. The GEP-based formulations and RSM approach were compared with experimental results and evaluated according to correlation coefficients. The results showed that both GEP and RSM were found to be able to adequately learn the relation between roasting conditions and physical and textural parameters of roasted seeds. However, GEP had better prediction performance than the RSM with the high correlation coefficients (R2 >0.92) for the all quality parameters. This result indicates that the soft computing techniques have better capability for describing the physical changes occuring in sesame seeds during roasting process.

Keywords: genetic expression programming, response surface methodology, roasting, sesame seed

Procedia PDF Downloads 396

Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

Abstract:

This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

Procedia PDF Downloads 55

Authors: Huynh Viet Khai, Mitsuyasu Yabe

Abstract:

The study investigated the economic value of biodiversity attributes that could provide policy-makers reliable information to estimate welfare losses due to biodiversity reductions and analyse the trade-off between biodiversity and economics. In order to obtain the non-market benefits of biodiversity conservation, an indirect utility function and willingness to pay for biodiversity attributes were applied using the approach of choice modelling with the analysis of conditional logit model. The study found that Mekong Delta residents accepted their willingness to pay for VND 913 monthly for a one percent increase in healthy vegetation, VND 360 for an additional mammal species and VND 2,440 to avoid the welfare losses of 100 local farmers.

Keywords: choice modelling, genetic resources, wetland conservation, marginal willingness to pay

Procedia PDF Downloads 306

Authors: A. Bouamrane, M. T. Bouziane, K. Boutebba, Y. Djebbar

Abstract:

This paper aims to develop a decision support tool to provide solutions to the problems of sewer networks management/maintenance in order to assist the manager to sort sections upon priority of intervention by taking account of the technical, economic, social and environmental standards as well as the managers’ strategy. This solution uses the Analytic Network Process (ANP) developed by Thomas Saaty, coupled with a set of tools for modelling and collecting integrated data from a geographic information system (GIS). It provides to the decision maker a tool adapted to the reality on the ground and effective in usage compared to the means and objectives of the manager.

Keywords: multi-criteria decision support, maintenance, Geographic Information System, modelling

Procedia PDF Downloads 596

Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

Abstract:

The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

Procedia PDF Downloads 76

Authors: Madina Hamiane

Abstract:

Modelling and simulation of an analogy function generator is presented based on a polynomial expansion model. The proposed function generator model is based on a 10th order polynomial approximation of any of the required functions. The polynomial approximations of these functions can then be implemented using basic CMOS circuit blocks. In this paper, a circuit model is proposed that can simultaneously generate many different mathematical functions. The circuit model is designed and simulated with HSPICE and its performance is demonstrated through the simulation of a number of non-linear functions.

Keywords: modelling and simulation, analog function generator, polynomial approximation, CMOS transistors

Procedia PDF Downloads 437

Authors: Halima Akhtar, Abhijeet Chandra

Abstract:

The paper attempts to analyze the factors that influence the Consumer Behavior to purchase apparel through the internet. The intentions to buy apparels online were based on in terms of user style, orientation, size and reputation of the merchant, social influence, perceived information utility, perceived ease of use, perceived pleasure and attractiveness and perceived trust and risk. The basic framework used was Technology acceptance model to explain apparels acceptance. A survey was conducted to gather the data from 200 people. The measures and hypotheses were analyzed using Correlation testing and would be further validated by the Structural Equation Modelling. The implications of the findings for theory and practice could be used by marketers of online apparel websites. Based on the values obtained, we can conclude that the factors such as social influence, Perceived information utility, attractiveness and trust influence the decision for a user to buy apparels online. The major factors which are found to influence an online apparel buying decision are ease of use, attractiveness that a website can offer and the trust factor which a user shares with the website.

Keywords: E-tailers, consumer behaviour, technology acceptance model, structural modelling

Procedia PDF Downloads 160

Authors: Bing Zhang, Jingyi Zhang, Mudan Chen

Abstract:

Fibre-reinforced polymer (FRP) composites have been extensively utilised in various industries due to their high specific strength, e.g., aerospace, renewable energy, automotive, and marine. However, they have relatively low electrical conductivity than metals, especially in the out-of-plane direction. Conductive metal strips or meshes are typically employed to protect composites when designing lightweight structures that may be subjected to lightning strikes, such as composite wings. Unfortunately, this approach downplays the lightweight advantages of FRP composites, thereby limiting their potential applications. Extensive studies have been undertaken to improve the electrical conductivity of FRP composites. The authors are amongst the pioneers who use through-thickness reinforcement (TTR) to tailor the electrical conductivity of composites. Compared to the conventional approaches using conductive fillers, the through-thickness reinforcement approach has been proven to be able to offer a much larger improvement to the through-thickness conductivity of composites. In this study, an advanced high-fidelity numerical modelling strategy is presented to investigate the effects of through-thickness reinforcement on both the in-plane and out-of-plane electrical conductivities of FRP composites. The critical micro-structural features of through-thickness reinforced composites incorporated in the modelling framework are 1) the fibre waviness formed due to TTR insertion; 2) the resin-rich pockets formed due to resin flow in the curing process following TTR insertion; 3) the fibre crimp, i.e., fibre distortion in the thickness direction of composites caused by TTR insertion forces. In addition, each interlaminar interface is described separately. An IMA/M21 composite laminate with a quasi-isotropic stacking sequence is employed to calibrate and verify the modelling framework. The modelling results agree well with experimental measurements for bothering in-plane and out-plane conductivities. It has been found that the presence of conductive TTR can increase the out-of-plane conductivity by around one order, but there is less improvement in the in-plane conductivity, even at the TTR areal density of 0.1%. This numerical tool provides valuable references as a design tool for through-thickness reinforced composites when exploring their electrical applications. Parametric studies are undertaken using the numerical tool to investigate critical parameters that affect the electrical conductivities of composites, including TTR material, TTR areal density, stacking sequence, and interlaminar conductivity. Suggestions regarding the design of electrical through-thickness reinforced composites are derived from the numerical modelling campaign.

Keywords: composite structures, design, electrical conductivity, numerical modelling, through-thickness reinforcement

Procedia PDF Downloads 65

Authors: Scarlet Alejandra Romano, Joni Kareco

Abstract:

The three pillars of sustainability (social, economic and environmental) are relevant concepts to the Architecture, Engineering, and Construction (AEC) industry because of the increase of international agreements and guidelines related to this topic during the last years. Considering these three pillars, the AEC industry faces important challenges, for instance, to decrease the carbon emissions (environmental challenge), design sustainable spaces for people (social challenge), and improve the technology of this field to reduce costs and environmental problems (economic and environmental challenge). One alternative to overcome these challenges is Building Information Modelling program (BIM) because according to several authors, this technology improves the performance of the sustainable buildings in all their lifecycle phases. The main objective of this paper is to explore and analyse the current advantages and disadvantages of the BIM implementation in the life-cycle of sustainable buildings considering the three pillars of sustainability as analysis parameters. The methodology established to achieve this objective is exploratory-descriptive with the literature review technique. The partial results illustrate that despite the BIM disadvantages and the lack of information about its social sustainability advantages, this software represents a significant opportunity to improve the three sustainable pillars of the sustainable buildings.

Keywords: building information modelling, building lifecycle analysis, sustainability, sustainable buildings

Procedia PDF Downloads 158

Authors: Nidhi Nalin

Abstract:

This study is theoretical modelling of the fermentation process of glucose in agricultural wastes like discarded peaches to produce hydrogen, acetic acid, and carbon dioxide using Thermotoga neopolitana bacteria. The hydrogen gas produced in this process can be used in hydrogen fuel cells to generate power, and the fermented broth with acetic acid and salts could be utilized as salty vinegar if enough acetic acid is produced. The theoretical modelling was done using SuperPro software, and the results indicated how much sugar (discarded peaches) is required to produce both hydrogen and vinegar for the process to be profitable.

Keywords: fermentation, thermotoga, hydrogen, vinegar, biofuel

Procedia PDF Downloads 134

Authors: Shengyong Zhang, Mike Mikulich

Abstract:

Vibration is a crucial limiting consideration in the analysis and design of airplane wing structures to avoid disastrous failures due to the propagation of existing cracks in the material. In this paper, we build CAD models of aircraft wings to capture the design intent with configurations. Subsequent FEA vibration analysis is performed to study the natural vibration properties and impulsive responses of the resulting user-defined wing models. This study reveals the variations of the wing’s vibration characteristics with respect to changes in its structural configurations. Integrating CAD modelling and FEA vibration analysis enables designers to improve wing architectures for implementing design requirements in the preliminary design stage.

Keywords: aircraft wing, CAD modelling, FEA, vibration analysis

Procedia PDF Downloads 139

Authors: M. Y. Ismail, M. Inam

Abstract:

This paper presents equivalent circuit modeling of active planar reflectors which can be used for the detailed analysis and characterization of reflector performance in terms of lumped components. Equivalent circuit representation has been proposed for PIN diodes and liquid crystal based active planar reflectors designed within X-band frequency range. A very close agreement has been demonstrated between equivalent circuit results, 3D EM simulated results as well as measured scattering parameter results. In the case of measured results, a maximum discrepancy of 1.05dB was observed in the reflection loss performance, which can be attributed to the losses occurred during measurement process.

Keywords: Equivalent circuit modelling, planar reflectors, reflectarray antenna, PIN diode, liquid crystal

Procedia PDF Downloads 262

Authors: Roghieh Eskandari, Ali Motamedi

Abstract:

There is a significant demand for renovation as-built assets are aging. To plan for a desirable and comfortable indoor environment, stakeholders use simulation technics to assess potential renovation scenarios with the innovative designs. Diminished Reality (DR), which is a technique of visually removing unwanted objects from the real-world scene in real-time, can contribute to the renovation design visualization for stakeholders by removing existing structures and assets from the scene. Using DR, the objects to be demolished or changed will be visually removed from the scene for a better understanding of the intended design scenarios for stakeholders. This research proposes an integrated system for renovation plan visualization using Building Information Modelling (BIM) data and mixed reality (MR) technologies. It presents a BIM-based DR method that utilizes a textured BIM model of the environment to accurately register the virtual model of the occluded background to the physical world in real-time. This system can facilitate the simulation of the renovation plan by visually diminishing building elements in an indoor environment.

Keywords: diminished reality, building information modelling, mixed reality, stock renovation

Procedia PDF Downloads 94

Authors: Amir Doustgani

Abstract:

Melt electrospinning is a safe and simple technique for the production of micro and nanofibers which can be an alternative to conventional solvent electrospinning. The effects of various melt-electrospinning parameters, including molecular weight, electric field strength, flow rate and temperature on the morphology and fiber diameter of polylactic acid were studied. It was shown that molecular weight was the predominant factor in determining the obtainable fiber diameter of the collected fibers. An orthogonal design was used to examine process parameters. Results showed that molecular weight is the most effective parameter on the average fiber diameter of melt electrospun PLA nanofibers and the flow rate has the less important impact. Mean fiber diameter increased by increasing MW and flow rate, but decreased by increasing electric field strength and temperature. MFD of optimized fibers was below 100 nm and the result of software was in good agreement with the experimental condition.

Keywords: fiber formation, processing, spinning, melt blowing

Procedia PDF Downloads 420

Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

Abstract:

The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

Procedia PDF Downloads 64

Authors: Anto Antony Samy, Atefeh Golbang, Edward Archer, Alistair McIlhagger

Abstract:

Fused deposition modelling (FDM) is one of the additive manufacturing techniques that has become highly attractive in the industrial and academic sectors. However, parts fabricated through FDM are highly susceptible to geometrical defects such as warpage, shrinkage, and delamination that can severely affect their function. Among the thermoplastic polymer feedstock for FDM, semi-crystalline polymers are highly prone to part distortion due to polymer crystallization. In this study, the influence of FDM processing conditions such as chamber temperature and print bed temperature on the induced thermal residual stress and resulting warpage are investigated using the 3D transient thermal model for a semi-crystalline polymer. The thermo-mechanical properties and the viscoelasticity of the polymer, as well as the crystallization physics, which considers the crystallinity of the polymer, are coupled with the evolving temperature gradient of the print model. From the results, it was observed that increasing the chamber temperature from 25°C to 75°C lead to a decrease of 1.5% residual stress, while decreasing bed temperature from 100°C to 60°C, resulted in a 33% increase in residual stress and a significant rise of 138% in warpage. The simulated warpage data is validated by comparing it with the measured warpage values of the samples using 3D scanning.

Keywords: finite element analysis, fused deposition modelling, residual stress, warpage

Procedia PDF Downloads 162

Authors: Mohammad Hossein Modarressi, Mozhgan Mondeali, Khabat Barkhordari, Ali Etemadi

Abstract:

The COVID-19 pandemic, caused by SARS-CoV-2, has led to significant concerns worldwide due to its catastrophic effects on public health. The SARS-CoV-2 infection is initiated with the binding of the receptor-binding domain (RBD) in its spike protein to the ACE2 receptor in the host cell membrane. Due to the error-prone entity of the viral RNA-dependent polymerase complex, the virus genome, including the coding region for the RBD, acquires new mutations, leading to the appearance of multiple variants. These variants can potentially impact transmission, virulence, antigenicity and evasive immune properties. S477N mutation located in the RBD has been observed in the SARS-CoV-2 omicron (B.1.1. 529) variant. In this study, we investigated the consequences of S477N mutation at the molecular level using computational approaches such as molecular dynamics simulation, protein-protein interaction analysis, immunoinformatics and free energy computation. We showed that displacement of Ser with Asn increases the stability of the spike protein and its affinity to ACE2 and thus increases the transmission potential of the virus. This mutation changes the folding and secondary structure of the spike protein. Also, it reduces antibody neutralization, raising concern about re-infection, vaccine breakthrough and therapeutic values.

Keywords: S477N, COVID-19, molecular dynamic, SARS-COV2 mutations

Procedia PDF Downloads 150

Authors: Chi Zhang, Jun Jiang

Abstract:

Constitutive equations are very important in finite element (FE) modeling, and the accuracy of the material constants in the equations have significant effects on the accuracy of the FE models. A wide range of constitutive equations are available; however, fitting the material constants in the constitutive equations could be complex and time-consuming due to the strong non-linearity and relationship between the constants. This work will focus on the development of a set of unified MATLAB programs for fitting the material constants in the constitutive equations efficiently. Users will only need to supply experimental data in the required format and run the program without modifying functions or precisely guessing the initial values, or finding the parameters in previous works and will be able to fit the material constants efficiently.

Keywords: constitutive equations, FE modelling, MATLAB program, non-linear curve fitting

Procedia PDF Downloads 75

Authors: Neha Kanodia, M. Kamil

Abstract:

Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

Procedia PDF Downloads 424

Authors: Ankur Bansal, Shashank Bishnoi

Abstract:

Degradation of Sewage pipes, sewage pumping station and Sewage treatment plants(STP) is of major concern due to difficulty in their maintenance and the high cost of replacement. Most of these systems undergo degradation due to Biogenic sulphuric acid (BSA) attack. Since most of Waste water treatment system are underground, detection of this deterioration remains hidden. This paper presents a literature review, outlining the mechanism of this attack focusing on critical parameters of BSA attack, along with available models and software to predict the deterioration due to this attack. This paper critically examines the various steps and equation in various Models of BSA degradation, detail on assumptions and working of different softwares are also highlighted in this paper. The paper also focuses on the service life design technique available through various codes and method to integrate the servile life design with BSA degradation on concrete. In the end, various methods enhancing the resistance of concrete against Biogenic sulphuric acid attack are highlighted. It may be concluded that the effective modelling for degradation phenomena may bring positive economical and environmental impacts. With current computing capabilities integrated degradation models combining the various durability aspects can bring positive change for sustainable society.

Keywords: concrete degradation, modelling, service life, sulphuric acid attack

Procedia PDF Downloads 289

Authors: M. Harir, A. Bendiabdellah, A. Chaouch, N. Benouzza

Abstract:

This paper deals with the modelling and simulation of the squirrel cage induction motor by taking into account all space harmonic components, as well as the introduction of the bars skew, in the calculation of the linear evolution of the magnetomotive force (MMF) between the slots extremities. The model used is based on multiple coupled circuits and the modified winding function approach (MWFA). The effect of skewing is included in the calculation of motors inductances with an axial asymmetry in the rotor. The simulation results in both time and spectral domains show the effectiveness and merits of the model and the error that may be caused if the skew of the bars is neglected.

Keywords: modeling, MWFA, skew effect, squirrel cage induction motor, spectral domain

Procedia PDF Downloads 420