The Influence of Numerical Calculation Methods on the Molecular Dynamics Simulation Results

2018 International Conference of Green Buildings and Environmental Management

土木建筑工程;生态环境科学

Xia, Dong-Yu^1

Yanshan University, Hebei

066004, China^1

关键词: 3-d modeling;    Fluid transport;    Molecular dynamics simulations;    Molecular simulations;    Numerical calculation methods;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/186/5/012052/pdf
DOI  :  10.1088/1755-1315/186/5/012052

来源: IOP

【 摘 要 】

In this paper, three kinds of algorithms usually used in molecular simulation are introduced in detail. In order to compare the results of the fluid transport coefficients among different algorithms, uniform fluid 3-D model calculated. With the aim of comparing the temperature adaptability, crystal copper nano-bar model is simulated with MD method. It is very helpful for the choice of different calculating aim.