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.

New version programm summary

Program Title: ms2

Program Files doi: http://dx.doi.org/10.17632/nsfj67wydx.3

Licensing provisions: CC by NC 3.0

Programming language: Fortran95

Supplemental material: A detailed description of the parameter setup for the introduced methods, properties, functionalities etc. is given in the supplemental material. Furthermore, all molecular force field models developed by our group are provided by the MolMod Database: Stephan et al., Mol. Sim. 45 (2019) 806

Journal reference of previous version: Deublein et al., Comput. Phys. Commun. 182 (2011) 2350 and Glass et al., Comput. Phys. Commun. 185 (2014) 3302 and Rutkai et al., Comput. Phys. Commun. 221 (2017) 343

Does the new version supersede the previous version?: Yes

Reasons for the new version: Introduction of new features as well as enhancement of computational efficiency

Summary of revisions: Two new potential functions to address repulsive and dispersive interactions (Mie and Tang–Toennies potential), new properties (Helmholtz energy, Kirkwood–Buff integrals, thermodynamic factor, thermal diffusion coefficients, dielectric constant, mean squared displacement and non-Gaussian parameter), new functionalities (Kirkwood–Buff integration with extrapolation to the thermodynamic limit, van der Vegt correction for the radial distribution function, orientational distribution function, Einstein relations, vapor–liquid equilibria estimations, cluster criteria to identify nucleation).

Nature of problem: Calculation of application-oriented thermodynamic properties: vapor–liquid equilibria of pure fluids and multi-component mixtures, thermal, caloric and entropic data as well as transport properties and data on microscopic structure

Solution method: Molecular dynamics, Monte Carlo, various ensembles, Grand equilibrium method, Green–Kubo formalism, Einstein formalism, Lustig formalism, OPAS method, smooth-particle mesh Ewald summation.

中文翻译：

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ms 2：具有热力学性质的分子模拟工具，版本4.0

提出了分子模拟工具ms 2的新版本（4.0）（Deublein等人2011; Glass等人2014; Rutkai等人2017）。ms的4.0版2具有两个附加的势能函数，以更通用的方式解决排斥和分散的相互作用，即Mie势和Tang-Toennies势。此版本进一步引入了基于径向分布函数的Kirkwood-Buff积分，该采样允许对具有最多四个成分的混合物的热力学因子进行采样，用于阐明相邻分子的相互结构的方向分布函数，用于加热的二元混合物的热扩散系数，质量以及热与质量的耦合输运，爱因斯坦与Green-Kubo形式主义的替代品，非极化流体模型的介电常数，依赖于第二维里系数的汽-液平衡和聚类标准来确定样品的输运性质之间的关系成核。

新版本程序摘要

节目标题：ms 2

程序文件doi： http : //dx.doi.org/10.17632/nsfj67wydx.3

许可条款： CC by NC 3.0

编程语言： Fortran95

补充材料：补充材料中详细介绍了所介绍方法，属性，功能等的参数设置。此外，我们小组开发的所有分子力场模型均由MolMod数据库提供：Stephan等。，Mol。辛 45（2019）806

先前版本的期刊参考： Deublein等。，计算。物理 社区 182（2011）2350和Glass等。，计算。物理 社区 185（2014）3302和Rutkai等。，计算。物理 社区 221（2017）343

新版本会取代旧版本吗？：是

新版本的原因：引入了新功能并提高了计算效率

修订摘要：两种新的势函数可解决排斥和色散相互作用（米氏和唐·汤尼势），新特性（亥姆霍兹能量，柯克伍德-布夫积分，热力学因子，热扩散系数，介电常数，均方位移和非高斯参数），新功能（柯克伍德–巴夫积分与热力学极限的外推，径向分布函数的范德维格校正，取向分布函数，爱因斯坦关系，气液平衡估计，用于确定成核的聚类标准）。

问题性质：计算面向应用的热力学性质：纯流体和多组分混合物的汽液平衡，热，热和熵数据以及传输性能和微观结构数据

求解方法：分子动力学，蒙特卡洛，各种合奏，大平衡法，格林库伯形式论，爱因斯坦形式论，卢斯蒂格形式论，OPAS方法，光滑粒子网格Ewald总和。