A molecular dynamic simulation study on the crystallization of 22,8-polyurethane. Polymer. v. 45, p. 6753-6759, 2004.Hua Yang,Ze-sheng Li Zhong-yuan Lu and Chia-chung Sun.A molecular dynamics simulation study on the crystallization of 22,8-polyurethane. Polymer . 2004...
Tironi, Ilario G.Fontana, Patrickvan Gunsteren, Wilfred F.Taylor & Francis GroupMolecular SimulationTironi, I. G., P. Fontana, and W. F. van Gunsteren. 1996. A molecular dynamics simulation study of liquid carbon tetrachloride. Mol. Sim. 18:1-11....
Molecular packing of a lipid bilayer is described by APL. In molecular dynamics simulation, a pure lipid bilayer has the normal along z direction. The APL can be calculated by following equation: $$ {\text{APL}} = { }\frac{{L_{x} L_{y} }}{{N_{lipid} }} $$ where,\( L_{x}...
In this work, we use molecular dynamics and lattice-Boltzmann simulations to study the properties of charged Janus particles in an electric field. We show that for a relatively small net charge and a thick electrostatic diffuse layer, mobilities of Janus particles and uniformly charged colloids of...
The orientationally disordered phase of sulphur hexafluoride at 150K has been studied here using the molecular dynamics simulation technique, with particular emphasis placed on the origin and nature of the orientational disorder. A model involving the frustration of two competing intermolecular interactions...
Molecular Dynamics Simulation Study of a CO2-Switchable SurfactantMolecular DynamicsQuantum MechanicsSwitchable SurfactantWe computed molecular properties of a long-tail amidine surfactant (Ni-dodecyl-N,N-dimethyl-acetamidinium bicarbonate, DDAB) through quantum mechanics (QM) method. We then used molecular...
Molecular dynamics simulations are applied to investigate the adsorption and diffusion processes of a single hydrophilic poly(vinyl alcohol) (PVA) chain with different chain lengths on a hydrophobic graphite surface. It is expected that the chain and the surface "dislike" each other because one is ...
A molecular dynamics simulation study of the nematic–isotropic interface of a Gay–Berne liquid crystal We present a computer simulation study of the nematic-isotropic interface for a system of elongated molecules interacting via the Gay-Berne intermolecular ... MA Bates,C Zannoni - 《Chemical Phys...
in this work we focused our interest on the study of the effect of the ionic strength of the solution on the properties of the lipids that form an asymmetric membrane composed by dppc and dpps-. the molecular dynamics simulation was the simulation technique chosen to carry out the study. ...
The simulation results are in good agreement with the experimental results, in terms of peak position and intensity. It could arrive at the conclusion that the network system polymer models created in the study, the force field, and the molecular dynamics protocol are valid. In addition, the ...