用于研究受限超临界 Lennard-Jones 流体结构的可传递粗粒化势能。

A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids.

机构信息

Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

出版信息

J Chem Phys. 2010 Jan 28;132(4):044703. doi: 10.1063/1.3289722.

DOI:10.1063/1.3289722

PMID:20113055

Abstract

In this paper, we develop a transferable coarse-grained interatomic potential to study the structure of simple (spherical and nonpolar) Lennard-Jones (LJ) fluids confined at supercritical temperatures. The potential is used in empirical potential based quasicontinuum theory, [A. V. Raghunathan et al., J. Chem. Phys. 127, 174701 (2007)] to study the structure of three simple LJ fluids (oxygen, methane, and argon) confined in slitlike geometries. The results obtained using the coarse-grained interatomic potential are found to be in good agreement with those predicted by equilibrium molecular dynamics simulations.

摘要

在本文中，我们开发了一种可转移的粗粒化原子间势来研究简单（球形和非极性）Lennard-Jones（LJ）流体在超临界温度下的结构。该势被用于基于经验势的准连续体理论中，[A. V. Raghunathan 等人，J. Chem. Phys. 127, 174701 (2007)] 来研究三种简单 LJ 流体（氧气、甲烷和氩气）在狭缝几何形状中的结构。使用粗粒化原子间势得到的结果与平衡分子动力学模拟预测的结果吻合良好。