To demonstrate advantages of the proposed model, we perform a nonequilibrium MD simulation assuming a doped semiconductor at room or higher temperature. In the linear response regime, we confirm Ohm's law, the dispersion relations and the fluctuation-dissipation relation. Furthermore, we obtain ...
In the non-equilibrium MD simulations, one force which is several magnitude orders larger than the actual force was added on all gas molecules. Its very necessary to study whether such large force added in non-equilibrium MD simulation will affect the simulation results. The present paper carried...
Molecular dynamics Molecular simulation Additives Boundary 1. Introduction The requirement to reduce the energy consumption and thus CO2 emissions from engineering systems has resulted in a general lowering of lubricant viscosity in order to minimise hydrodynamic friction losses. However, this means that an...
I found, when I adjust the temperature of CO2in this, the temperature increases with simulation time. More specifically the temperature goes up to thousands Kelvins when the simulation runs for 100 ns. However, the streaming velocity in this case stays steadily around 40 m/s (i.e. 4.0E-4...
Molecular dynamics (MD), where the equations of motion of up to thousands of interacting atoms are solved on the computer, has proven to be a powerful tool... BL Holian - 《Physical Review A General Physics》 被引量: 179发表: 1988年 Structure of a Shock-Wave Front in a Liquid of the...
MD simulation parameters The simulation parameters used were identical to those used in the earlier bromodomain studies, which are publicly available7,12. The proteins were parameterized with the Amber99SB-ILDN force field46,47. The General Amber force field (GAFF)48 was used to parameterize the ...
The results of extensive nonequilibrium molecular dynamics (MD) simulations of flow and transport of several binary mixtures of CO 2 and an n-alkane chain,... M Firouzi,TT Tsotsis,M Sahimi - 《Chemical Engineering Science》 被引量: 83发表: 2007年 Nonequilibrium molecular dynamics simulation of...
In this method, the energy conductivity was evaluated by the time-correlation function of the inter-residue energy flux, which was numerically computed from the long MD simulation trajectories12. However, strictly speaking, the process of intra-protein energy transport is a non-equilibrium behavior,...
A nonequilibrium molecular dynamics (MD) simulation study is reported of the structural and rheological properties of confinedn-decane between two Au(111) ... L Zhang,R Balasundaram,SH Gehrke,... - 《Journal of Chemical Physics》 被引量: 41发表: 2001年 Non-equilibrium point defect phenomena...
The implementation of molecular dynamics (MD) with our physics-based protein united-residue (UNRES) force field, described in the accompanying paper, was e... M Khalili,A Liwo,A Jagielska,... - 《Journal of Physical Chemistry B》 被引量: 391发表: 2005年 Effective dynamics of soft non-...