Search results for: molecular dynamic simulations

Authors: Seyedmajid Mehrnia, Maximilan Kuhr, Peter F. Pelz

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Molecular Dynamics (MD) simulation is a proven method to inspect behaviours of lubricant oils in nano-scale gaps. However, most MD simulations on tribology have been performed with atomically smooth walls to determine wall slip and friction properties. This study will investigate the effect of porosity, specifically nano-porous walls, on wall slip properties of hydrocarbon oils confined between two walls in a Couette flow. Different pore geometries will be modelled to investigate the effect on wall slip and bulk shear. In this paper, the Polyalphaolefin (PAO) molecules are confined to a stationary and a moving wall. A hybrid force field consisting of different potential energy functions was employed in this MD simulation. Newton’s law defines how those forces will influence the atoms' movements. The interactions among surface atoms were simulated with an Embedded Atom Method (EAM) potential function which can represent the characteristics of metallic arrangements very strongly. We implemented NERD forcefield for intramolecular potential energy function. Also, Lennard-Jones potential was employed for nonbonded intermolecular interaction.

Keywords: slip length, molecular dynamics, critical shear rate, Couette flow

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Authors: B. Umaru Mohammed, Faris A. Al-Maziad, Mohammad Y. Numan

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One of the most important factors affecting the energy performance within a building is a carefully and efficiently designed facade. The primary aim of this research was to identify and present the potentiality of utilising Double-Skin Facade (DSF) construction and critically examine its effect on the energy consumption of an office building located within a maritime desert climate as to the conventional single-skin curtain wall system. A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilised. A computer dynamic modelling was utilised in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin façade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilized. A computer dynamic modelling was utilized in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin facade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.

Keywords: computer dynamics modelling, comparative analysis, energy computation, double skin facade, single skin curtain wall, maritime desert climate

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures 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. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Richard Renou, Laurent Soulard

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Lasers are widely used in glass material processing, from waveguide fabrication to channel drilling. The gradual damage of glass optics under UV lasers is also an important issue to be addressed. Glass materials (including metallic glasses) can undergo a permanent densification under laser-induced shock loading. Despite increased interest on interactions between laser and glass materials, little is known about the structural mechanisms involved under shock loading. For example, the densification process in silica glasses occurs between 8 GPa and 30 GPa. Above 30 GPa, the glass material returns to the original density after relaxation. Investigating these unusual mechanisms in silica glass will provide an overall better understanding in glass behaviour. Non-Equilibrium Molecular Dynamics simulations (NEMD) were carried out in order to gain insight on the silica glass microscopic structure under shock loading. The shock was generated by the use of a piston impacting the glass material at high velocity (from 100m/s up to 2km/s). Periodic boundary conditions were used in the directions perpendicular to the shock propagation to model an infinite system. One-dimensional shock propagations were therefore studied. Simulations were performed with the STAMP code developed by the CEA. A very specific structure is observed in a silica glass. Oxygen atoms around Silicon atoms are organized in tetrahedrons. Those tetrahedrons are linked and tend to form rings inside the structure. A significant amount of empty cavities is also observed in glass materials. In order to understand how a shock loading is impacting the overall structure, the tetrahedrons, the rings and the cavities were thoroughly analysed. An elastic behaviour was observed when the shock pressure is below 8 GPa. This is consistent with the Hugoniot Elastic Limit (HEL) of 8.8 GPa estimated experimentally for silica glasses. Behind the shock front, the ring structure and the cavity distribution are impacted. The ring volume is smaller, and most cavities disappear with increasing shock pressure. However, the tetrahedral structure is not affected. The elasticity of the glass structure is therefore related to a ring shrinking and a cavity closing. Above the HEL, the shock pressure is high enough to impact the tetrahedral structure. An increasing number of hexahedrons and octahedrons are formed with the pressure. The large rings break to form smaller ones. The cavities are however not impacted as most cavities are already closed under an elastic shock. After the material relaxation, a significant amount of hexahedrons and octahedrons is still observed, and most of the cavities remain closed. The overall ring distribution after relaxation is similar to the equilibrium distribution. The densification process is therefore related to two structural mechanisms: a change in the coordination of silicon atoms and a cavity closing. To sum up, non-equilibrium molecular dynamics were carried out to investigate silica behaviour under shock loading. Analysing the structure lead to interesting conclusions upon the elastic and the densification mechanisms in glass materials. This work will be completed with a detailed study of the mechanism occurring above 30 GPa, where no sign of densification is observed after the material relaxation.

Keywords: densification, molecular dynamics simulations, shock loading, silica glass

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Authors: Saleh Elawgali

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In order to present the effect of the dynamic eccentricity on the stator currents of squirrel cage induction machines, the current spectrums of a 550 kW induction motor was calculated for the cases of full symmetry and dynamic eccentricity. The calculations presented in this paper are based on the Poly-Harmonic Model accounting for static and dynamic eccentricity, stator and rotor slotting, parallel branches as well as cage asymmetry. The calculations were followed by Fourier analysis of the stator currents in steady state operation. The paper presents the stator current spectrums for full symmetry and dynamic eccentricity cases, and demonstrates the harmonics present in each case. The effect of dynamic eccentricity is demonstrating via comparing the current spectrums related to dynamic eccentricity cases with the full symmetry one.

Keywords: current spectrum, dynamic eccentricity, harmonics, Induction machine, slot harmonic zone.

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Authors: M. Inmaculada Alvarez-Fernández, Celestino González-Nicieza, M. Belén Prendes-Gero, Fernando López-Gayarre

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Among many factors affecting the stability of mining excavations, rock-bursts and tremors play a special role. These dynamic loads occur practically always and have different sources of generation. The most important of them is the commonly used mining technique, which disintegrates a certain area of the rock mass not only in the area of the planned mining, but also creates waves that significantly exceed this area affecting the structural elements. In this work it is analysed the consequences of dynamic loads over the structural elements in an underground room and pillar mine to avoid roof instabilities. With this end, dynamic loads were evaluated through in situ and laboratory tests and simulated with numerical modelling. Initially, the geotechnical characterization of all materials was carried out by mean of large-scale tests. Then, drill holes were done on the roof of the mine and were monitored to determine possible discontinuities in it. Three seismic stations and a triaxial accelerometer were employed to measure the vibrations from blasting tests, establish the dynamic behaviour of roof and pillars and develop the transmission laws. At last, computer simulations by FLAC3D software were done to check the effect of vibrations on the stability of the roofs. The study shows that in-situ tests have a greater reliability than laboratory samples because of eliminating the effect of heterogeneities, that the pillars work decreasing the amplitude of the vibration around them, and that the tensile strength of a beam and depending on its span is overcome with waves in phase and delayed. The obtained transmission law allows designing a blasting which guarantees safety and prevents the risk of future failures.

Keywords: dynamic modelling, long term instability risks, room and pillar, seismic collapse

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Authors: Salim Al Jadidi, Shian Gao, Shivananda Moolya

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Computational Fluid Dynamic (CFD) technique coupled with Sub-Grid-Scale (SGS) model is used to study the flow behavior of heavy oil-water-air flow in a horizontal pipe by adapting ANSYS Fluent CFD software. The technique suitable for the transport of water-lubricated heavy viscous oil in a horizontal pipe is the Core Annular flow (CAF) technique. The present study focuses on the numerical study of CAF adapting Large Eddy Simulations (LES). The basic objective of the present study is to gain a basic knowledge of the flow behavior of heavy oil using turbulent CAF through a conventional horizontal pipe. This work also focuses on the success and applicability of LES. The simulation of heavy oil-water-air three-phase flow and two-phase flow of heavy oil–water in a conventional horizontal pipe is performed using ANSYS Fluent 16.2 software. The influence of three-phase heavy oil-water air flow in a selected pipe is affected by gravity. It is also observed from the result that the air phase and the variation in the temperature impact the behavior of the annular stream and pressure drop. Some results obtained during the study are validated with the results gained from part of the literature experiments and simulations, and the results show reasonably good agreement between the studies.

Keywords: computational fluid dynamics, gravity, heavy viscous oil, three-phase flow

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Authors: Martha Hough RN

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Background: New nursing graduates lack the critical thinking skills required to provide safe nursing care. Critical thinking is essential in providing safe, competent, and skillful nursing interventions. Educational institutions must provide a curriculum that improves nursing students' critical thinking abilities. In addition, the recent pandemic resulted in nursing students who previously received in-person clinical but now most clinical has been converted to remote learning, increasing the use of simulations. Unfolding medium and high-fidelity simulations and Socratic questioning are used in many simulations debriefing sessions. Methodology: Google Scholar was researched with the keywords: critical thinking of nursing students with unfolding simulation, which resulted in 22,000 articles; three were used. A second search was implemented with critical thinking of nursing students Socratic questioning, which resulted in two articles being used. Conclusion: Unfolding simulations increase nursing students' critical thinking, especially during the briefing (pre-briefing and debriefing) phases, where most learning occurs. In addition, the use of Socratic questions during the briefing phases motivates other questions, helps the student analyze and critique their thinking, and assists educators in probing students' thinking, which further increases critical thinking.

Keywords: briefing, critical thinking, Socratic thinking, unfolding simulations

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Authors: Reda Mankbadi

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In this paper we explore the use of a second-order unstructured-grid, finite-volume code for direct noise prediction. We consider a Mach 1.5 jet impinging on a perpendicular flat plate. Hybrid LES-RANS simulations are used to calculate directly both the flow field and the radiated sound. The ANSYS Fluent commercial code is utilized for the calculations. The acoustic field is obtained directly from the simulations and is compared with the integral approach of Ffowcs Williams-Hawkings (FWH). Results indicate the existence of a preferred radiation angle. The spectrum obtained is in good agreement with observations. This points out to the possibility of handling the effects of complicated geometries on noise radiation by using unstructured second-orders codes.

Keywords: CFD, Ffowcs Williams-Hawkings (FWH), imping jet, ANSYS fluent commercial code, hybrid LES-RANS simulations

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Authors: Vince Macri, Jakub Petioky, Paul Zilber

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Virtual-reality-based technology, i.e. video-game-like simulations (collectively, VRSims) are used in therapy for a variety of medical conditions. The purpose of this paper is to contribute to a discussion on criteria for selecting VRSims to augment treatment of survivors of acquired brain injury. Specifically, for treatments to improve or restore brain motor function in upper extremities affected by paresis or paralysis. Six uses of virtual reality are reviewed video games for entertainment, training simulations, unassisted or device-assisted movements of affected or unaffected extremities displayed in virtual environments and virtual anatomical interactivity.

Keywords: acquired brain injury, brain-motor function, virtual anatomical interactivity, therapeutic simulations

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Authors: Christopher Reichstein, Ralf-Christian Härting, Martina Häußler

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With a continuously increasing speed of information exchange on the World Wide Web, retailers in the E-Commerce sector are faced with immense possibilities regarding different online purchase processes like dynamic price settings. By use of Dynamic Pricing, retailers are able to set short time price changes in order to optimize producer surplus. The empirical research illustrates the basics of Dynamic Pricing and identifies six influencing factors of Dynamic Pricing. The results of a structural equation modeling approach show five main drivers increasing the potential of dynamic price settings in the E-Commerce. Influencing factors are the knowledge of customers’ individual willingness to pay, rising sales, the possibility of customization, the data volume and the information about competitors’ pricing strategy.

Keywords: e-commerce, empirical research, experts, dynamic pricing (DP), influencing factors, potentials

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Authors: Aneesh Babu, S. P. Anusha

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A dynamic signal control system combines traditional traffic lights with an array of sensors to intelligently control vehicle and pedestrian traffic. The present study focus on evaluating the performance of dynamic signal control systems for mixed traffic conditions. Data collected from four different approaches to a typical four-legged signalized intersection at Trivandrum city in the Kerala state of India is used for the study. Performance of three other dynamic signal control methods, namely (i) Non-sequential method (ii) Webster design for consecutive signal cycle using flow as input, and (iii) dynamic signal control using RFID delay as input, were evaluated. The evaluation of the dynamic signal control systems was carried out using a calibrated VISSIM microsimulation model. Python programming was used to integrate the dynamic signal control algorithm through the COM interface in VISSIM. The intersection delay obtained from different dynamic signal control methods was compared with the delay obtained from fixed signal control. Based on the study results, it was observed that the intersection delay was reduced significantly by using dynamic signal control methods. The dynamic signal control method using delay from RFID sensors resulted in a higher percentage reduction in delay and hence is a suitable choice for implementation under mixed traffic conditions. The developed dynamic signal control strategies can be implemented in ITS applications under mixed traffic conditions.

Keywords: dynamic signal control, intersection delay, mixed traffic conditions, RFID sensors

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Authors: K. Abuzayan, H. Alabed, J. Ezarrugh, M. Agila

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Static and dynamic balance are essential in daily and sports life. Many factors have been identified as influencing static balance control. Therefore, the aim of this study was to apply the (XCoM) method and other relevant variables (CoP, CoM, Fh, KE, P, Q, and, AI) to investigate sport related activities such as hopping and jumping. Many studies have represented the CoP data without mentioning its accuracy, so several experiments were done to establish the agreement between the CoP and the projected CoM in a static condition. Five male healthy (Mean ± SD:- age 24.6 years ±4.5, height 177 cm ± 6.3, body mass 72.8 kg ± 6.6) participated in this study. Results found that The implementation of the XCoM method was found to be practical for evaluating both static and dynamic balance. The general findings were that the CoP, the CoM, the XCoM, Fh, and Q were more informative than the other variables (e.g. KE, P, and AI) during static and dynamic balance. The XCoM method was found to be applicable to dynamic balance as well as static balance.

Keywords: centre of mass, static balance, dynamic balance, extrapolated centre of mass

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Authors: Sujing Wang, Song Wang, Jian Zhang, Qiang Xu

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Flaring emissions during abnormal operating conditions such as plant start-ups, shut-downs, and upsets in chemical process industries (CPI) are usually significant. Flare minimization can help to save raw material and energy for CPI plants, and to improve local environmental sustainability. In this paper, a systematic methodology based on plant-wide dynamic simulation is presented for CPI plant flare minimizations under abnormal operating conditions. Since off-specification emission sources are inevitable during abnormal operating conditions, to significantly reduce flaring emission in a CPI plant, they must be either recycled to the upstream process for online reuse, or stored somewhere temporarily for future reprocessing, when the CPI plant manufacturing returns to stable operation. Thus, the off-spec products could be reused instead of being flared. This can be achieved through the identification of viable design and operational strategies during normal and abnormal operations through plant-wide dynamic scheduling, simulation, and optimization. The proposed study includes three stages of simulation works: (i) developing and validating a steady-state model of a CPI plant; (ii) transiting the obtained steady-state plant model to the dynamic modeling environment; and refining and validating the plant dynamic model; and (iii) developing flare minimization strategies for abnormal operating conditions of a CPI plant via a validated plant-wide dynamic model. This cost-effective methodology has two main merits: (i) employing large-scale dynamic modeling and simulations for industrial flare minimization, which involves various unit models for modeling hundreds of CPI plant facilities; (ii) dealing with critical abnormal operating conditions of CPI plants such as plant start-up and shut-down. Two virtual case studies on flare minimizations for start-up operation (over 50% of emission savings) and shut-down operation (over 70% of emission savings) of an ethylene plant have been employed to demonstrate the efficacy of the proposed study.

Keywords: flare minimization, large-scale modeling and simulation, plant shut-down, plant start-up

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Authors: Weirong Wang, Shenghong Huang, Xisheng Luo, Zhenyu Li

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Material mixing process and related dynamic issues at extreme compressing conditions have gained more and more concerns in last ten years because of the engineering appealings in inertial confinement fusion (ICF) and hypervelocity aircraft developments. However, there lacks models and methods that can handle fully coupled turbulent material mixing and complex fluid evolution under conditions of high energy density regime up to now. In aspects of macro hydrodynamics, three numerical methods such as direct numerical simulation (DNS), large eddy simulation (LES) and Reynolds-averaged Navier–Stokes equations (RANS) has obtained relative acceptable consensus under the conditions of low energy density regime. However, under the conditions of high energy density regime, they can not be applied directly due to occurrence of dissociation, ionization, dramatic change of equation of state, thermodynamic properties etc., which may make the governing equations invalid in some coupled situations. However, in view of micro/meso scale regime, the methods based on Molecular Dynamics (MD) as well as Monte Carlo (MC) model are proved to be promising and effective ways to investigate such issues. In this study, both classical MD and first-principle based electron force field MD (eFF-MD) methods are applied to investigate Richtmyer-Meshkov Instability of metal Lithium and gas Hydrogen (Li-H2) interface mixing at different shock loading speed ranging from 3 km/s to 30 km/s. It is found that: 1) Classical MD method based on predefined potential functions has some limits in application to extreme conditions, since it cannot simulate the ionization process and its potential functions are not suitable to all conditions, while the eFF-MD method can correctly simulate the ionization process due to its ‘ab initio’ feature; 2) Due to computational cost, the eFF-MD results are also influenced by simulation domain dimensions, boundary conditions and relaxation time choices, etc., in computations. Series of tests have been conducted to determine the optimized parameters. 3) Ionization induced by strong shock compression has important effects on Li-H2 interface evolutions of RMI, indicating a new micromechanism of RMI under conditions of high energy density regime.

Keywords: first-principle, ionization, molecular dynamics, material mixture, Richtmyer-Meshkov instability

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Authors: K. Veluraja

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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

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Authors: Amir Bahrami

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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

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Authors: Siva K. Bathina, Sudheer Siddapureddy

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Pool fires are formed when the flammable liquid accidentally spills on the ground or water and ignites. Pool fire is a kind of buoyancy-driven and diffusion flame. There have been many pool fire accidents caused during processing, handling and storing of liquid fuels in chemical and oil industries. Such kind of accidents causes enormous damage to property as well as the loss of lives. Pool fires are complex in nature due to the strong interaction among the combustion, heat and mass transfers and pyrolysis at the fuel surface. Moreover, the experimental study of such large complex fires involves fire safety issues and difficulties in performing experiments. In the present work, large eddy simulations are performed to study such complex fire scenarios using fire dynamic simulator. A 1 m diesel pool fire is considered for the studied cases, and diesel is chosen as it is most commonly involved fuel in fire accidents. Fire simulations are performed by specifying two different boundary conditions: one the fuel is in liquid state and pyrolysis model is invoked, and the other by assuming the fuel is initially in a vapor state and thereby prescribing the mass loss rate. A domain of size 11.2 m × 11.2 m × 7.28 m with uniform structured grid is chosen for the numerical simulations. Grid sensitivity analysis is performed, and a non-dimensional grid size of 12 corresponding to 8 cm grid size is considered. Flame properties like mass burning rate, irradiance, and time-averaged axial flame temperature profile are predicted. The predicted steady-state mass burning rate is 40 g/s and is within the uncertainty limits of the previously reported experimental data (39.4 g/s). Though the profile of the irradiance at a distance from the fire along the height is somewhat in line with the experimental data and the location of the maximum value of irradiance is shifted to a higher location. This may be due to the lack of sophisticated models for the species transportation along with combustion and radiation in the continuous zone. Furthermore, the axial temperatures are not predicted well (for any of the boundary conditions) in any of the zones. The present study shows that the existing models are not sufficient enough for modeling blended fuels like diesel. The predictions are strongly dependent on the experimental values of the soot yield. Future experiments are necessary for generalizing the soot yield for different fires.

Keywords: burning rate, fire accidents, fire dynamic simulator, pyrolysis

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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The DNA G-quadruplex is a four-stranded DNA structure conformed by stacked planes of four base paired guanines (G-quartet). The guanine rich DNA sequences are present in many sites of genomic DNA and can potentially lead to the formation of G-quadruplexes, especially at the 3'-terminus of the human telomeric DNA with many TTAGGG repeats. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to regulate oncogene expression making the G-quadruplex an attractive target for anticancer therapy. Clearly, the G-quadruplex structured in the telomeric DNA is of fundamental importance for rational drug design. In this context, we investigate two G-quadruplex structures, the first follows from the sequence TTAGGG(TTAGGG)3TT (HUT1), and the second from AAAGGG(TTAGGG)3AA (HUT2), both in a K+ solution. We determine the free energy surfaces of the HUT1 and HUT2 structures and investigate their conformations using replica-exchange metadynamics simulations. The carbonyl-carbonyl distances belonging to different guanines residues are selected as the main collective variables to determine the free energy surfaces. The surfaces exhibit two main local minima, compatible with experiments on the conformational transformations of HUT1 and HUT2 under substitution of the K+ ions by the Na+ ions. The conformational transitions are not observed in short MD simulations without the use of the metadynamics approach. The results of this work should be of help to understand the formation and stability of human telomeric G-quadruplex in environments including the presence of K+ and Na+ ions.

Keywords: g-quadruplex, metadynamics, molecular dynamics, replica-exchange

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Authors: N. Harun, E. E. Masiren, W. H. W. Ibrahim, F. Adam

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Amine absorption process is an approach for mitigation of CO2 from flue gas that produces from power plant. This process is the most common system used in chemical and oil industries for gas purification to remove acid gases. On the challenges of this process is high energy requirement for solvent regeneration to release CO2. In the past few years, mixed alkanolamines have received increasing attention. In most cases, the mixtures contain N-methyldiethanolamine (MDEA) as the base amine with the addition of one or two more reactive amines such as PZ. The reason for the application of such blend amine is to take advantage of high reaction rate of CO2 with the activator combined with the advantages of the low heat of regeneration of MDEA. Several experimental and simulation studies have been undertaken to understand this process using blend MDEA/PZ solvent. Despite those studies, the mechanism of CO2 absorption into the aqueous MDEA is not well understood and available knowledge within the open literature is limited. The aim of this study is to investigate the intermolecular interaction of the blend MDEA/PZ using Molecular Dynamics (MD) simulation. MD simulation was run under condition 313K and 1 atm using NVE ensemble at 200ps and NVT ensemble at 1ns. The results were interpreted in term of Radial Distribution Function (RDF) analysis through two system of interest i.e binary and tertiary. The binary system will explain the interaction between amine and water molecule while tertiary system used to determine the interaction between the amine and CO2 molecule. For the binary system, it was observed that the –OH group of MDEA is more attracted to water molecule compared to –NH group of MDEA. The –OH group of MDEA can form the hydrogen bond with water that will assist the solubility of MDEA in water. The intermolecular interaction probability of –OH and –NH group of MDEA with CO2 in blended MDEA/PZ is higher than using single MDEA. This findings show that PZ molecule act as an activator to promote the intermolecular interaction between MDEA and CO2.Thus, blend of MDEA with PZ is expecting to increase the absorption rate of CO2 and reduce the heat regeneration requirement.

Keywords: amine absorption process, blend MDEA/PZ, CO2 capture, molecular dynamic simulation, radial distribution function

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Authors: Mahmoud Abdulhamid, Rifan Hardian, Prashant Bhatt, Shuvo Datta, Adrian Ramirez, Jorge Gascon, Mohamed Eddaoudi, Gyorgy Szekely

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Polybenzimidazole (PBI) is a high-performance polymer that exhibits high thermal and chemical stability. However, it suffers from low porosity and low fractional free volume, which hinder its application as separation material. Herein, we demonstrate the molecular engineering of gas separation materials by manipulating a PBI backbone possessing kinked moieties. PBI was selected as it contains NH groups which increase the affinity towards CO₂, increase sorption capacity, and favors CO₂ over other gasses. We have designed and synthesized an intrinsically microporous polybenzimidazole (iPBI) featuring a spirobisindane structure. Introducing a kinked moiety in conjunction with crosslinking enhanced the polymer properties, markedly increasing the gas separation performance. In particular, the BET surface area of PBI increased 30-fold by replacing a flat benzene ring with a kinked structure. iPBI displayed a good CO₂ uptake of 1.4 mmol g⁻¹ at 1 bar and 3.6 mmol g⁻¹ at 10 bar. Gas sorption uptake and breakthrough experiments were conducted using mixtures of CO₂/CH₄ (50%/50%) and CO₂/N₂ (50%/50%), which revealed the high selectivity of CO₂ over both CH₄ and N₂. The obtained CO₂/N₂ selectivity is attractive for power plant flue gas application requiring CO₂ capturing materials. Energy and process simulations of biogas CO₂ removal demonstrated that up to 70% of the capture energy could be saved when iPBI was used rather than the current amine technology (methyl diethanolamine [MDEA]). Similarly, the combination of iPBI and MDEA in a hybrid system exhibited the highest CO₂ capture yield (99%), resulting in nearly 50% energy saving. The concept of enhancing the porosity of PBI using kinked moieties provides new scope for designing highly porous polybenzimidazoles for various separation processes.

Keywords: polybenzimidazole (PBI), intrinsically microporous polybenzimidazole (iPBI), gas separation, pnergy and process simulations

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Authors: A. I. A. Rahman, Sh-Hussain Salleh, K. Ahmad, K. Anuar

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Analysis of vocal fold vibration is essential for understanding the mechanism of voice production and for improving clinical assessment of voice disorders. This paper presents a Dynamic Time Warping (DTW) based approach to analyze and objectively classify vocal fold vibration patterns. The proposed technique was designed and implemented on a Glottal Area Waveform (GAW) extracted from high-speed laryngeal images by delineating the glottal edges for each image frame. Feature extraction from the GAW was performed using Linear Predictive Coding (LPC). Several types of voice reference templates from simulations of clear, breathy, fry, pressed and hyperfunctional voice productions were used. The patterns of the reference templates were first verified using the analytical signal generated through Hilbert transformation of the GAW. Samples from normal speakers’ voice recordings were then used to evaluate and test the effectiveness of this approach. The classification of the voice patterns using the technique of LPC and DTW gave the accuracy of 81%.

Keywords: dynamic time warping, glottal area waveform, linear predictive coding, high-speed laryngeal images, Hilbert transform

Procedia PDF Downloads 214

Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

Abstract:

The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

Procedia PDF Downloads 233

Authors: D. He, Y. Pang, G. Lodewijks

Abstract:

Belt conveyors play an important role in continuous dry bulk material transport, especially at the mining industry. Speed control is expected to reduce the energy consumption of belt conveyors. Transient operation is the operation of increasing or decreasing conveyor speed for speed control. According to literature review, current research rarely takes the conveyor dynamics in transient operation into account. However, in belt conveyor speed control, the conveyor dynamic behaviors are significantly important since the poor dynamics might result in risks. In this paper, the potential risks in transient operation will be analyzed. An existing finite element model will be applied to build a conveyor model, and simulations will be carried out to analyze the conveyor dynamics. In order to realize the soft speed regulation, Harrison’s sinusoid acceleration profile will be applied, and Lodewijks estimator will be built to approximate the required acceleration time. A long inclined belt conveyor will be studied with two major simulations. The conveyor dynamics will be given.

Keywords: belt conveyor , speed control, transient operation, dynamics

Procedia PDF Downloads 301

Authors: Ambrish Singh

Abstract:

The corrosion inhibition performance of pyran (AP) and benzimidazole (BI) derivatives on J55 steel in 3.5% NaCl solution saturated with CO₂ was investigated by electrochemical, weight loss, surface characterization, and theoretical studies. The electrochemical studies included electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), electrochemical frequency modulation (EFM), and electrochemical frequency modulation trend (EFMT). Surface characterization was done using contact angle, scanning electron microscopy (SEM), and atomic force microscopy (AFM) techniques. DFT and molecular dynamics (MD) studies were done using Gaussian and Materials Studio softwares. All the studies suggested the good inhibition by the synthesized inhibitors on J55 steel in 3.5% NaCl solution saturated with CO₂ due to the formation of a protective film on the surface. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface.

Keywords: corrosion, inhibitor, EFM, AFM, DFT, MD

Procedia PDF Downloads 80

Authors: Dae-Hee Son, Sang-Hee Kang, Soon-Ryul Nam

Abstract:

In this paper, we develop a dynamic modeling of wind farms in the Jeju power system. The dynamic model of wind farms is developed to study their dynamic effects on the Jeju power system. PSS/E is used to develop the dynamic model of a wind farm composed of 1.5-MW doubly fed induction generators. The output of a wind farm is regulated based on pitch angle control, in which the two controllable parameters are speed and power references. The simulation results confirm that the pitch angle is successfully controlled, regardless of the variation in wind speed and output regulation.

Keywords: dynamic model, Jeju power system, online limitation, pitch angle control, wind farm

Procedia PDF Downloads 300

Authors: Mogens Saberi

Abstract:

This paper presents different design approaches for the design of turbine foundations. In the design process, several unknown factors must be considered such as the soil stiffness at the site. The main static and dynamic loads are presented and the results of a dynamic simulation are presented for a turbine foundation that is currently being built. A turbine foundation is an important part of a power plant since a non-optimal behavior of the foundation can damage the turbine itself and thereby stop the power production with large consequences.

Keywords: dynamic turbine design, harmonic response analysis, practical turbine design experience, concrete foundation

Procedia PDF Downloads 283

Authors: Mahesh K. Chudasama, Harit K. Raval

Abstract:

3-roller conical bending process is widely used in the industries for manufacturing of conical sections and shells. It involves static as well dynamic bending stages. Analytical models for prediction of bending force during static as well as dynamic bending stage are available in the literature. In this paper, bending forces required for static bending stage and dynamic bending stages have been compared using the analytical models. It is concluded that force required for dynamic bending is very less as compared to the bending force required during the static bending stage.

Keywords: analytical modeling, cone frustum, dynamic bending, static bending

Procedia PDF Downloads 278

Authors: M. Wasy Akhtar

Abstract:

Multi-modal film boiling simulations are carried out on adaptive octree grids. The liquid-vapor interface is captured using the volume-of-fluid framework adjusted to account for exchanges of mass, momentum, and energy across the interface. Surface tension effects are included using a volumetric source term in the momentum equations. The phase change calculations are conducted based on the exact location and orientation of the interface; however, the source terms are calculated using the mixture variables to be consistent with the one field formulation used to represent the entire fluid domain. The numerical model on octree representation of the computational grid is first verified using test cases including advection tests in severely deforming velocity fields, gravity-based instabilities and bubble growth in uniformly superheated liquid under zero gravity. The model is then used to simulate both single and multi-modal film boiling simulations. The octree grid is dynamically adapted in order to maintain the highest grid resolution on the instability fronts using markers of interface location, volume fraction, and thermal gradients. The method thus provides an efficient platform to simulate fluid instabilities with or without phase change in the presence of body forces like gravity or shear layer instabilities.

Keywords: boiling flows, dynamic octree grids, heat transfer, interface capturing, phase change

Procedia PDF Downloads 223