نتایج جستجو برای: md simulations

تعداد نتایج: 275658  

Journal: :Journal of Computer Chemistry, Japan 2018

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2005
S V Nedea A J H Frijns A A van Steenhoven A J Markvoort P A J Hilbers

We combine molecular dynamics (MD) and Monte Carlo (MC) simulations to study the properties of gas molecules confined between two hard walls of a microchannel or nanochannel. The coupling between MD and MC simulations is introduced by performing MD near the boundaries for accuracy and MC in the bulk because of the low computational cost. We characterize the influence of different densities and ...

Journal: :Proceedings. Mathematical, physical, and engineering sciences 2016
Radek Erban

Molecular dynamics (MD) simulations of ions (K+, Na+, Ca2+ and Cl-) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration....

Journal: :Journal of Chemical Theory and Computation 2016

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