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Title: A novel energy conversion based method for velocity correction in molecular dynamics simulations

Abstract

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.

Authors:
 [1];  [2];  [1];  [1];  [3]
  1. School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China)
  2. (China)
  3. State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)
Publication Date:
OSTI Identifier:
22622291
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 336; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; COMPUTERIZED SIMULATION; CORRECTIONS; ENERGY CONVERSION; EQUILIBRIUM; FLUIDS; INTERACTIONS; MOLECULAR DYNAMICS METHOD; MOLECULES; SOLIDS; VELOCITY

Citation Formats

Jin, Hanhui, Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027, Liu, Ningning, Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn, and Fan, Jianren. A novel energy conversion based method for velocity correction in molecular dynamics simulations. United States: N. p., 2017. Web. doi:10.1016/J.JCP.2017.02.028.
Jin, Hanhui, Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027, Liu, Ningning, Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn, & Fan, Jianren. A novel energy conversion based method for velocity correction in molecular dynamics simulations. United States. doi:10.1016/J.JCP.2017.02.028.
Jin, Hanhui, Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027, Liu, Ningning, Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn, and Fan, Jianren. Mon . "A novel energy conversion based method for velocity correction in molecular dynamics simulations". United States. doi:10.1016/J.JCP.2017.02.028.
@article{osti_22622291,
title = {A novel energy conversion based method for velocity correction in molecular dynamics simulations},
author = {Jin, Hanhui and Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027 and Liu, Ningning and Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn and Fan, Jianren},
abstractNote = {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.},
doi = {10.1016/J.JCP.2017.02.028},
journal = {Journal of Computational Physics},
number = ,
volume = 336,
place = {United States},
year = {Mon May 01 00:00:00 EDT 2017},
month = {Mon May 01 00:00:00 EDT 2017}
}