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

Fingerhut, Robin; Guevara-Carrion, Gabriela; Nitzke, Isabel; Saric, Denis; Marx, Joshua; Langenbach, Kai; Prokopev, Sergei; Celný, David; Bernreuther, Martin; Stephan, Simon; Kohns, Maximilian; Hasse, Hans; Vrabec, Jadran

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.
Published in: Computer Physics Communications, 10.1016/j.cpc.2021.107860, Elsevier