ms2: A molecular simulation tool for thermodynamic properties, release 4.0
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F21%3A00354091" target="_blank" >RIV/68407700:21340/21:00354091 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cpc.2021.107860" target="_blank" >https://doi.org/10.1016/j.cpc.2021.107860</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2021.107860" target="_blank" >10.1016/j.cpc.2021.107860</a>
Alternative languages
Result language
angličtina
Original language name
ms2: A molecular simulation tool for thermodynamic properties, release 4.0
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computer Physics Communications
ISSN
0010-4655
e-ISSN
1879-2944
Volume of the periodical
262
Issue of the periodical within the volume
107860
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
11
Pages from-to
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UT code for WoS article
000633365000009
EID of the result in the Scopus database
2-s2.0-85101049858