文献类型：期刊文献

英文题名：Accurate estimation of transport coefficients using time correlation functions without fitting any analytic forms in equilibrium simulations

作者：Liu, Xin[1];Guo, Xuhong[1];Liao, Qi[2]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China

年份：2024

卷号：290

外文期刊名：POLYMER

收录：;EI(收录号：20234915145310);WOS:【SCI-EXPANDED(收录号:WOS:001127749900001)】；

基金：We acknowledge financial support from the National Natural Science Foundation of China under Grant 21574139, 21973103. The simulation was supported by the National Supercomputing Center of Tianjin.

语种：英文

外文关键词：Transport coefficients; Viscosity; Molecular dynamics simulation; Time correlation functions; Green-kubo formula

摘要：Transport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the accurate estimation of viscosity, as an example of transport coefficients, is determined by using the Green-Kubo formula without fitting any analytic forms for the stress decay function. The related algorithm is given by the estimation of the viscosities of polyethylene oxide solutions by using a molecular dynamics simulation for testing. The algorithm can be used in the simulations of complex systems with a long tail of correlations typically found in macromolecular and biological simulation systems.