A novel energy conversion based method for velocity correction in molecular dynamics simulations
- School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China)
- State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)
Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, the difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.
- OSTI ID:
- 22622291
- Journal Information:
- Journal of Computational Physics, Journal Name: Journal of Computational Physics Vol. 336; ISSN JCTPAH; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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