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A unified formulation of the constant temperature molecular dynamics methods.
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Fast parallel algorithms for short-range molecular dynamics. Poly(ethylene glycol) Chemistry: Biotechnical and Biomedical Applications.
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Development of the PEO based solid polymer electrolytes for all-solid state lithium ion batteries. Jiang Y, Yan X, Ma Z, Mei P, Xiao W, You Q, et al. A poly (ethylene oxide)–mercuric chloride complex. Polymer therapeutics: concepts and applications. Uncertainty quantification in molecular dynamics studies of the glass transition temperature. Patrone PN, Dienstfrey A, Browning AR, Tucker S, Christensen S. Microsecond atomic-scale molecular dynamics simulations of polyimides. Lyulin S, Gurtovenko A, Larin S, Nazarychev V, Lyulin A. Material property prediction of thermoset polymers by molecular dynamics simulations. Thermal properties of bulk polyimides: insights from computer modeling versus experiment. Lyulin SV, Larin SV, Gurtovenko AA, Nazarychev VM, Falkovich SG, Yudin VE, et al. Molecular simulation on structure–property relationship of polyimides with methylene spacing groups in biphenyl side chain. Prediction of polyimide materials with high glass‐transition temperatures. Confinement effect of chain dynamics in micrometer thick layers of a polymer melt below the critical molecular weight. Kausik R, Mattea C, Fatkullin N, Kimmich R. Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrix. 1950 21:581–91.ĭurand M, Meyer H, Benzerara O, Baschnagel J, Vitrac O. Second‐order transition temperatures and related properties of polystyrene. Cooling rate dependence of the glass transition temperature of polymer melts: molecular dynamics study. Molecular dynamics simulations of glassy polymers. Glass transition of polymers: atomistic simulation versus experiments. Molecular dynamics simulations and experimental studies of the thermomechanical response of an epoxy thermoset polymer.
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Li C, Medvedev GA, Lee E-W, Kim J, Caruthers JM, Strachan A. Molecular dynamics simulation on glass transition temperature of isomeric polyimide. Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations. Influence of specific intermolecular interactions on the thermal and dielectric properties of bulk polymers: atomistic molecular dynamics simulations of Nylon 6. Lukasheva N, Tolmachev D, Nazarychev V, Kenny J, Lyulin S. Simulated glass transition of poly (ethylene oxide) bulk and film: a comparative study. An introduction to the mechanical properties of solid polymers. As a result, of the simulation, the diffusion coefficient function versus temperature and concentration was developed.Ward IM, Hadley DW. The impact of temperature as well as concentration on diffusion coefficient were investigated and results showed that the diffusion coefficient had linear relationship with temperature and third-degree polynomial relationship with concentration. The simulation duration for equilibrium of amorphous cell in both state of NVT and NVE was assumed 5ps. In addition, Universal force field was used to optimize of amorphous cell, while Ewald and Atom-Based methods were applied for modeling and calculation of van der Waals and electrostatic potential energy at constant temperatures. COMPASS force field was also used for optimization of atomic structures of methane and water, and Group-Based method was applied to model to calculate both van der Waals and electrostatic forces.
#Molecular dynamics viscosity materials studio software
In this study, Material Studio software was used to simulate the diffusion coefficient of methane in water through molecular dynamics. Diffusion coefficient is one the most effective factors in mass transfer calculation, which plays an important role in study at the molecular scale.