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Showing 1 to 19 of 19 for “"Molecular Dynamic Simulation"”.
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Molecular Dynamic Simulation of Polysiloxane
… and SiliconOxycarbide are not well understood. Simulation provides a route to understanding the phenomenon behind these phase formations. Specifically, Molecular dynamics simulation paired with the Reaxff forcefield provides a framework to simulate the complex processes involved in pyrolysis …
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Molecular dynamic simulation of pool boiling process
Following work presents molecular dynamic simulation of the pool boiling process of water molecules with heater modelled as lattice of copper atoms. Heat transfer coefficient was calculated, and the results were compared to existing correlations for pool boiling heat transfer. The purpose of the …
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Molecular Dynamic Simulation of Bio-molecular Dynamics, Folding, and Assembly
A major goal in molecular biophysics is to understand how biomolecules fold into specific structures to carry out cellular processes to result in a functioning organism. Computational molecular dynamics (MD) simulations can characterize biomolecules at a microscopic level. These indispensable …
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Molecular dynamic simulation of xenon bubble re-solution in uranium dioxide
… of fission gas bubble re-solution in UO2 by molecular dynamics (MD) simulations: homogeneous re-solution and heterogeneous re-solution. For the homogeneous mechanism, a hybrid approach is employed whereby Monte Carlo (MC) simulations are used to obtain the full recoil energy spectrum of …
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Using Persistent Homology for Topological Analysis of Protein Interaction Network of Candida Antarctica Lipase B Molecular Dynamic Simulation Model
… To this end, we first conduct a series of Molecular Dynam- ics Simulations on CalB in different conditions to analyze the conformational changes of the protein and probe its unusual high-temperature activity. Next, we build the protein interaction network of amino acids for CalB to study …
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Extraordinary Temperature Amplification in Ion-Stimulated Surface Diffusion
Molecular Dynamic simulation of low-energy noble gas atoms impacting semiconductor surfaces revealed a new, unexpectedly strong tradeoff between the energy threshold for point defect formation and substrate temperature. Experimental measurements of Ge and In surface diffusion on Si(111) by optical …
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Investigation on Transport Mechanisms and Interfacial Properties of Solar Cells By Simulation
… of photovoltaic components. The introduction of simulation approaches to experimental researchers provides a new method to analyze the experimental results and guide the research directions for dye sensitized solar cells. As the mainstream materials simulation technique, molecular dynamics …
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ULTRA-FAST LASER ENHANCED PRINTING OF NANOMATERIAL FOR HIGH QUALITY TRANSPARENT ELECTRODE
… induced localized nanowelding was simulated by Molecular Dynamic simulation. The SEM, TEM and XRD results show that microstructure of nanomaterials film was improved significantly after laser induced nanowelding. The performance evaluation confirms the improved optoelectronic property of …
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Advanced Dispersion Strategies of Carbon Nanofillers and their use to enhance Mechanical and Electrical Properties of Polyacrylonitrile Fibers
… studied experimentally and theoretically (using molecular dynamic simulation). It is shown that PMMA wrapping can be used to increase filler-matrix interaction in the polymer fiber. It is further shown that PMMA wrapping is not detrimental to the filler-matrix interaction in the resulting carbon …
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Molecular dynamics and self-diffusion in supercritical water
… high temperatures and high pressures. Computer simulation is one of the best tools to predict and analyze the properties which are difficult to be experimentally obtained. The goals of this research is to gain a better understanding as to self-diffusivity of SCW, of which experimental data is …
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Molecular Docking With Haptic Guidance and Path Planning
Molecular docking drives many important biological processes including immune system recognition and cellular signalling. Molecular docking occurs when molecules interact and form complexes. Predicting how specific molecules dock with each other using computational methods has several applications …
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CHARACTERIZATION OF THE INTERACTION BETWEEN HEPARAN SULFATE AND THE SPIKE (S) PROTEIN OF THE LATEST SARS-COV-2 VARIANTS
… to understand how the role of HS in these early molecular recognition events differs in the latest and most widespread variants of SARS-CoV-2, through the application of complementary computational and experimental approaches that combine NMR spectroscopy and different computational tools. We …
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Synthesis and application of specifically sulfated carbohydrates containing methacrylate functionality
… such as fibroblast growth factor (FGF). We used molecular docking as well as molecular dynamic simulation to predict binding ability of our final polymers with HBPs and provide a detailed description of these systems at the molecular level. In an endeavor to improve the chemical and biological …
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Study of Polyethylene Crystallization
… de chaînes alcanes en utilisant tant des simulations de dynamique moléculaire afin de représenter au mieux des composés réels ainsi que des techniques expérimentales pour étudier les conditions de traitement sur leur tension interfaciale. Il a été montré que la loi de Gibbs-Thomson peut …
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Hepatitis B core (HBc) virus like particle (VLP) as a platform for innovation of chimeric adjuvant-free VLP vaccines targeting oncoviruses
Immunotherapy is an advanced technology for treatment of oncoviruses leading cancers. However, lack of effective and safe vaccines against the oncoviruses has limited the development. This thesis aims to apply Hepatitis B core (HBc) virus like particle (VLP) as a platform for innovation of chimeric …
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Multiscale Modeling of the Effects of Nanoscale Load Transfer on the Effective Elastic Properties of Carbon Nanotube-Polymer Nanocomposites
… CNTs and polymer matrix using force field based molecular dynamic simulations at the nanoscale. Polyethylene (PE) as a thermoplastic material is adopted and studied first because of its simplicity. Characterization of the nanoscale load transfer has been done through the identification of …
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Microscopic description of gas permeation and delivery pathways in biological macromolecules
… To fulfill these purposes, I have employed molecular dynamics (MD) simulation to characterize delivery pathways of O2, NO and CO2 in aerobic respiratory terminal oxidases (cytochrome ba3 and cytochrome aa3), nitric oxide reductase (cNOR) and bacterial carboxysome, and to describe the …