Software:ms2

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Short description: Molecular simulation program

ms2
ms2 logo white background framed
Original author(s)Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Kai Langenbach, David Celny, Sergei Prokopev, Isabel Nitzke, Thorsten Merker, Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Denis Saric, Joshua Marx, Tatjana Janzen, Michael Schappals, Robin Fingerhut, Maximilian Kohns, Simon Stephan, Hans Hasse, Jadran Vrabec
Developer(s)TU Kaiserslautern, TU Berlin, HLRS Stuttgart
Initial release2011; 13 years ago (2011)
Stable release
01 May 2021 / May 29, 2021; 3 years ago (2021-05-29)
Repositorywww.ms-2.de/home.html
Written inFortran
Operating systemLinux, macOS, Windows
Platformx86, x86-64
Size250 MB
Available inEnglish
TypeMolecular dynamics, Monte Carlo
LicenseCreative commons CC by NC 3.0
Websitewww.ms-2.de/home.html

ms2 is a non-commercial molecular simulation program.[1][2][3][4] It comprises both molecular dynamics and Monte Carlo simulation algorithms. ms2 is designed for the calculation of thermodynamic properties of fluids. A large number of thermodynamic properties can be readily computed using ms2, e.g. phase equilibrium, transport and caloric properties. ms2 is limited to homogeneous state simulations.

Features

ms2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. ms2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in ms2. Furthermore, ms2 is capable of sampling various classical ensembles such as NpT, NVE, NVT, NpH. To evaluate the chemical potential, Widom's test molecule method and thermodynamic integration are implemented. Also, algorithms for the sampling of transport properties are implemented in ms2. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism and the Einstein formalism.

Applications

ms2 has been frequently used for predicting thermophysical properties of fluids for chemical engineering applications[5][6][7][8] as well as for scientific computing and soft matter physics.[9][10] It has been used for modelling both model fluids as well as real substances. A large number interaction potentials are implemented in ms2, e.g. the Lennard-Jones potential, the Mie potential, electrostatic interactions (point charges, point dipoles and point quadrupoles), and external forces. Force fields from databases such as the MolMod database[11] can readily be used in ms2.

See also

References

  1. ↑ Glass, Colin W.; Reiser, Steffen; Rutkai, Gábor; Deublein, Stephan; Köster, Andreas; Guevara-Carrion, Gabriela; Wafai, Amer; Horsch, Martin et al. (December 2014). "ms2: A molecular simulation tool for thermodynamic properties, new version release". Computer Physics Communications 185 (12): 3302–3306. doi:10.1016/j.cpc.2014.07.012. ISSN 0010-4655. Bibcode: 2014CoPhC.185.3302G. http://dx.doi.org/10.1016/j.cpc.2014.07.012. 
  2. ↑ Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin et al. (November 2011). "ms2: A molecular simulation tool for thermodynamic properties". Computer Physics Communications 182 (11): 2350–2367. doi:10.1016/j.cpc.2011.04.026. ISSN 0010-4655. Bibcode: 2011CoPhC.182.2350D. http://dx.doi.org/10.1016/j.cpc.2011.04.026. 
  3. ↑ Fingerhut, Robin; Guevara-Carrion, Gabriela; Nitzke, Isabel; Saric, Denis; Marx, Joshua; Langenbach, Kai; Prokopev, Sergei; Celný, David et al. (May 2021). "ms2: A molecular simulation tool for thermodynamic properties, release 4.0". Computer Physics Communications 262: 107860. doi:10.1016/j.cpc.2021.107860. ISSN 0010-4655. Bibcode: 2021CoPhC.26207860F. http://dx.doi.org/10.1016/j.cpc.2021.107860. 
  4. ↑ Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer et al. (December 2017). "ms2: A molecular simulation tool for thermodynamic properties, release 3.0". Computer Physics Communications 221: 343–351. doi:10.1016/j.cpc.2017.07.025. ISSN 0010-4655. Bibcode: 2017CoPhC.221..343R. http://dx.doi.org/10.1016/j.cpc.2017.07.025. 
  5. ↑ Linnemann, Matthias; Nikolaychuk, Pavel Anatolyevich; Muñoz-Muñoz, Y. Mauricio; Baumhögger, Elmar; Vrabec, Jadran (2020-03-12). "Henry's Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation". Journal of Chemical & Engineering Data 65 (3): 1180–1188. doi:10.1021/acs.jced.9b00565. ISSN 0021-9568. https://doi.org/10.1021/acs.jced.9b00565. 
  6. ↑ Guevara-Carrion, Gabriela; Nieto-Draghi, Carlos; Vrabec, Jadran; Hasse, Hans (2008-12-25). "Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture". The Journal of Physical Chemistry B 112 (51): 16664–16674. doi:10.1021/jp805584d. ISSN 1520-6106. PMID 19367909. https://doi.org/10.1021/jp805584d. 
  7. ↑ Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin et al. (2011-12-20). "ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation". Chemie Ingenieur Technik 84 (1–2): 114–120. doi:10.1002/cite.201100079. ISSN 0009-286X. http://dx.doi.org/10.1002/cite.201100079. 
  8. ↑ Vrabec, Jadran; Bernreuther, Martin; Bungartz, Hans-Joachim; Chen, Wei-Lin; Cordes, Wilfried; Fingerhut, Robin; Glass, Colin W.; Gmehling, Jürgen et al. (2018). "SkaSim – Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie" (in de). Chemie Ingenieur Technik 90 (3): 295–306. doi:10.1002/cite.201700113. ISSN 1522-2640. https://onlinelibrary.wiley.com/doi/abs/10.1002/cite.201700113. 
  9. ↑ Stephan, Simon; Thol, Monika; Vrabec, Jadran; Hasse, Hans (2019-10-28). "Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment" (in en). Journal of Chemical Information and Modeling 59 (10): 4248–4265. doi:10.1021/acs.jcim.9b00620. ISSN 1549-9596. PMID 31609113. https://pubs.acs.org/doi/10.1021/acs.jcim.9b00620. 
  10. ↑ Stephan, Simon; Hasse, Hans (2020-01-23). "Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids". Physical Review E 101 (1): 012802. doi:10.1103/PhysRevE.101.012802. PMID 32069593. Bibcode: 2020PhRvE.101a2802S. https://link.aps.org/doi/10.1103/PhysRevE.101.012802. 
  11. ↑ Stephan, Simon; Horsch, Martin T.; Vrabec, Jadran; Hasse, Hans (2019-07-03). "MolMod – an open access database of force fields for molecular simulations of fluids". Molecular Simulation 45 (10): 806–814. doi:10.1080/08927022.2019.1601191. ISSN 0892-7022. https://doi.org/10.1080/08927022.2019.1601191. 

External links




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