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重新审视扁长旋转硬椭球体的状态方程:使用团簇蒙特卡罗算法的数值模拟以及与维里理论的比较。

Reexamining equations of state of oblate hard ellipsoids of revolution: Numerical simulation utilizing a cluster Monte Carlo algorithm and comparison to virial theory.

作者信息

Marienhagen Philipp, Wagner Joachim

机构信息

Institut für Chemie, Universität Rostock, 18059 Rostock, Germany.

出版信息

Phys Rev E. 2022 Jan;105(1-1):014125. doi: 10.1103/PhysRevE.105.014125.

Abstract

We provide highly accurate equation-of-state data determined by means of cluster Monte Carlo simulations for the isotropic phase of oblate hard ellipsoids of revolution. Both equation-of-state data and phase boundaries of the isotropic phase are obtained from relatively large ensembles with typically 1000 particles. The comparison of simulation data with a virial approach gives evidence for the importance of high-order so-far-unknown virial coefficients and therewith many-particle interactions in dense, isotropic systems of anisotropic particles. While a virial approach with a rescaled Carnahan-Starling correction for the unknown, higher-order virial coefficients reproduces the simulation data of moderately anisotropic particles with high accuracy, we suggest for highly anisotropic shapes a simple, heuristic equation of state as a suitable approach.

摘要

我们通过团簇蒙特卡罗模拟,为扁长旋转硬椭球体的各向同性相提供了高度精确的状态方程数据。状态方程数据和各向同性相的相边界均来自通常包含1000个粒子的相对较大的系综。模拟数据与维里方法的比较证明了高阶(迄今未知的)维里系数以及各向异性粒子的密集各向同性系统中多粒子相互作用的重要性。虽然采用重新缩放的卡纳汉-斯塔林校正来处理未知高阶维里系数的维里方法能够高精度地重现中等各向异性粒子的模拟数据,但对于高度各向异性的形状,我们建议采用一个简单的启发式状态方程作为合适的方法。

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