ms2: A molecular simulation tool for thermodynamic properties, release 4.0

A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al., 2011; Glass et al., 2014; Rutkai et al., 2017) is presented. Version 4.0 of ms2 features two additional potential functions to address the repulsive and dispersive interactions in a more versatile way, i.e. the Mie potential and the Tang-Toennies potential. This version further introduces Kirkwood-Buff integrals based on radial distribution functions, which allow the sampling of the thermodynamic factor of mixtures with up to four components, orientational distribution functions to elucidate mutual configurations of neighboring molecules, thermal diffusion coefficients of binary mixtures for heat, mass as well as coupled heat and mass transport, Einstein relations to sample transport properties with an alternative to the Green-Kubo formalism, dielectric constant of non-polarizable fluid models, vapor-liquid equilibria relying on the second virial coefficient and cluster criteria to identify nucleation. Previous versions of this program (AEJF_v1_0, AEJF_v2_0 and AEJF_v3_0) may be found at http://dx.doi.org/10.1016/j.cpc.2011.04.026, http://dx.doi.org/10.1016/j.cpc.2014.07.012 and http://dx.doi.org/10.17632/9rcrykvkyh.1, respectively

本文介绍了分子模拟工具ms2（Deublein等，2011；Glass等，2014；Rutkai等，2017）的4.0正式版本。ms2 4.0版本新增两款势能函数，以更通用的方式描述排斥作用与色散相互作用，即米氏势能（Mie potential）与唐-托恩尼斯势能（Tang-Toennies potential）。该版本进一步引入基于径向分布函数（radial distribution functions）的柯克伍德-布夫积分（Kirkwood-Buff integrals），可用于采样最多四组分混合物的热力学因子（thermodynamic factor）；新增取向分布函数（orientational distribution functions）以阐释相邻分子间的相对构型；新增二元混合物的热扩散系数（thermal diffusion coefficients），可表征热传递、质量传递及热质耦合传递过程；提供基于爱因斯坦关系（Einstein relations）的输运性质采样方法，作为格林-久保形式（Green-Kubo formalism）的替代方案；新增非极化流体模型（non-polarizable fluid models）的介电常数（dielectric constant）计算模块；支持基于第二维里系数（second virial coefficient）的气液平衡（vapor-liquid equilibria）计算，以及用于识别成核（nucleation）过程的团簇判据（cluster criteria）。该程序的过往版本（AEJF_v1_0、AEJF_v2_0及AEJF_v3_0）可分别通过以下链接获取：http://dx.doi.org/10.1016/j.cpc.2011.04.026、http://dx.doi.org/10.1016/j.cpc.2014.07.012 及 http://dx.doi.org/10.17632/9rcrykvkyh.1。