Advanced search
Publication Cover
Molecular Simulation Volume 39, 2013 - Issue 2
Submit an article Journal homepage
224
Views
17
CrossRef citations to date
0
Altmetric
Original Articles

Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study

Stephan Deublein Lehrstuhl für Thermodynamik, Universität Kaiserslautern, 67653, Kaiserslautern, Germany
,
Patrick Metzler Institut für Automatisierungsinformatik, Hochschule RheinMain, 65428, Rüsselsheim, Germany
,
Jadran Vrabec Lehrstuhl für Thermodynamik und Energietechnik, Universität Paderborn, 33098, Paderborn, Germany
&
Hans Hasse Lehrstuhl für Thermodynamik, Universität Kaiserslautern, 67653, Kaiserslautern, GermanyCorrespondence[email protected]
Pages 109-118 | Received 18 Feb 2012, Accepted 19 Jun 2012, Published online: 17 Aug 2012

Citations (17)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

Simon Stephan, Martin T. Horsch, Jadran Vrabec & Hans Hasse. (2019) MolMod – an open access database of force fields for molecular simulations of fluids. Molecular Simulation 45:10, pages 806-814.
Read now
Stephan Werth, Martin Horsch & Hans Hasse. (2015) Long-range correction for dipolar fluids at planar interfaces. Molecular Physics 113:23, pages 3750-3756.
Read now

Articles from other publishers (15)

Samuel R. Cohen, Marie Plazanet, Stéphane Rols, David J. Voneshen, John T. Fourkas & Benoit Coasne. (2022) Structure and dynamics of acetonitrile: Molecular simulation and neutron scattering. Journal of Molecular Liquids 348, pages 118423.
Crossref
Amine Erradi, Samira Touhtouh, Abdessamad El Ballouti & Abdelowahed Hajjaji. (2021) Study of the ageing mechanisms of activated carbon supercapacitors by electrothermal simulation and experimental analysis. Carbon Letters 31:6, pages 1179-1189.
Crossref
Aditya Kulkarni, Michael Bortz, Karl-Heinz Küfer, Maximilian Kohns & Hans Hasse. (2020) Multicriteria Optimization of Molecular Models of Water Using a Reduced Units Approach. Journal of Chemical Theory and Computation 16:8, pages 5127-5138.
Crossref
Ubaya A. Higgoda, Chathura J. Kankanamge, Robert Hellmann, Thomas M. Koller & Andreas P. Fröba. (2019) Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields. Fluid Phase Equilibria 502, pages 112257.
Crossref
Stephan Werth, Simon Stephan, Martin Thomas Horsch & Hans Hasse. (2019) Corrigendum to “Molecular simulation of the surface tension of 33 multi-site models for real fluids” [J. Mol. Liq. 235 (2017) 126–134]. Journal of Molecular Liquids 286, pages 110877.
Crossref
Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael K. Gilson, Michael R. Shirts, John D. Chodera & David L. Mobley. (2018) Toward Learned Chemical Perception of Force Field Typing Rules. Journal of Chemical Theory and Computation 15:1, pages 402-423.
Crossref
Y. Mauricio Muñoz-Muñoz, Gabriela Guevara-Carrion & Jadran Vrabec. (2018) Molecular Insight into the Liquid Propan-2-ol + Water Mixture. The Journal of Physical Chemistry B 122:37, pages 8718-8729.
Crossref
Mohammad H. Kowsari & Leila Tohidifar. (2018) Systematic evaluation and refinement of existing all‐atom force fields for the simulation of liquid acetonitrile. Journal of Computational Chemistry 39:23, pages 1843-1853.
Crossref
Stephan Werth, Martin Horsch & Hans Hasse. (2017) Molecular simulation of the surface tension of 33 multi-site models for real fluids. Journal of Molecular Liquids 235, pages 126-134.
Crossref
Volodymyr A. Koverga, Oleksandr M. Korsun, Oleg N. Kalugin, Bogdan A. Marekha & Abdenacer Idrissi. (2017) A new potential model for acetonitrile: Insight into the local structure organization. Journal of Molecular Liquids 233, pages 251-261.
Crossref
Stephan Werth, Katrin Stöbener, Peter Klein, Karl-Heinz Küfer, Martin Horsch & Hans Hasse. (2015) Molecular modelling and simulation of the surface tension of real quadrupolar fluids. Chemical Engineering Science 121, pages 110-117.
Crossref
Andreas Krämer, Marco Hülsmann, Thorsten Köddermann & Dirk Reith. (2014) Automated parameterization of intermolecular pair potentials using global optimization techniques. Computer Physics Communications 185:12, pages 3228-3239.
Crossref
K. Stöbener, P. Klein, S. Reiser, M. Horsch, K.-H. Küfer & H. Hasse. (2014) Multicriteria optimization of molecular force fields by Pareto approach. Fluid Phase Equilibria 373, pages 100-108.
Crossref
Svetlana Miroshnichenko, Thomas Grützner, Daniel Staak & Jadran Vrabec. (2013) Molecular simulation of the vapor–liquid phase behavior of cyanides and their binary mixtures. Fluid Phase Equilibria 354, pages 286-297.
Crossref
Stefan Eckelsbach, Svetlana Miroshnichenko, Gabor Rutkai & Jadran Vrabec. 2013. High Performance Computing in Science and Engineering ‘13. High Performance Computing in Science and Engineering ‘13 635 646 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.