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Soft Materials Volume 10, 2012 - Issue 1-3: Molecular Modeling and Simulation in Process and Materials Engineering
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Original Articles

Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study

Thorsten Merker Laboratory of Engineering Thermodynamics, University of Kaiserslautern, Kaiserslautern, Germany
,
Jadran Vrabec Thermodynamics and Energy Technology, University of Paderborn, Paderborn, Germany
&
Hans Hasse Laboratory of Engineering Thermodynamics, University of Kaiserslautern, Kaiserslautern, GermanyCorrespondence[email protected]
Pages 3-25 | Received 16 Mar 2010, Accepted 09 Jun 2010, Published online: 07 Dec 2011

Citations (27)

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Read on this site (4)

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.
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Stephan Werth, Martin Horsch & Hans Hasse. (2015) Long-range correction for dipolar fluids at planar interfaces. Molecular Physics 113:23, pages 3750-3756.
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Andrzej Mlyniec, Lukasz Mazur, Krzysztof A. Tomaszewski & Tadeusz Uhl. (2015) Viscoelasticity and Failure of Collagen Nanofibrils: 3D Coarse-Grained Simulation Studies. Soft Materials 13:1, pages 47-58.
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Stephan Deublein, Patrick Metzler, Jadran Vrabec & Hans Hasse. (2013) Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study. Molecular Simulation 39:2, pages 109-118.
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Articles from other publishers (23)

Denis Saric, Gabriela Guevara-Carrion, Yury Gaponenko, Valentina Shevtsova & Jadran Vrabec. (2023) Diffusion of hydrocarbons diluted in supercritical carbon dioxide. Scientific Reports 13:1.
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Aditya Kulkarni, Maximilian Kohns, Michael Bortz, Karl-Heinz Küfer & Hans Hasse. (2022) Regularities of Pareto sets in low-dimensional practical multi-criteria optimisation problems: analysis, explanation, and exploitation. Optimization and Engineering 24:3, pages 1611-1632.
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Steven Jöns & Claus-Dieter Munz. (2023) Riemann solvers for phase transition in a compressible sharp-interface method. Applied Mathematics and Computation 440, pages 127624.
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Christoph Müller, Pascal Mossier & Claus-Dieter Munz. (2023) A sharp interface framework based on the inviscid Godunov-Peshkov-Romenski equations: Simulation of evaporating fluids. Journal of Computational Physics 473, pages 111737.
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Denis Saric, Gabriela Guevara-Carrion & Jadran Vrabec. (2022) Thermodynamics of supercritical carbon dioxide mixtures across the Widom line. Physical Chemistry Chemical Physics 24:46, pages 28257-28270.
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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.
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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.
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Y. Mauricio Muñoz-Muñoz, Chieh-Ming Hsieh & Jadran Vrabec. (2017) Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. The Journal of Physical Chemistry B 121:21, pages 5374-5384.
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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.
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Maximilian Kohns, Stephan Werth, Martin Horsch, Erik von Harbou & Hans Hasse. (2017) Molecular simulation study of the CO 2 -N 2 O analogy. Fluid Phase Equilibria 442, pages 44-52.
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Monika Thol, Gábor Rutkai, Andreas Köster, Frithjof H. Dubberke, Thorsten Windmann, Roland Span & Jadran Vrabec. (2016) Thermodynamic Properties of Octamethylcyclotetrasiloxane. Journal of Chemical & Engineering Data 61:7, pages 2580-2595.
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Gabriela Guevara-Carrion, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz & Jadran Vrabec. 2016. High Performance Computing in Science and Engineering ´16. High Performance Computing in Science and Engineering ´16 613 634 .
Y. Mauricio Muñoz-Muñoz, Gabriela Guevara-Carrion, Mario Llano-Restrepo & Jadran Vrabec. (2015) Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane. Fluid Phase Equilibria 404, pages 150-160.
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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.
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Stefan Eckelsbach, Tatjana Janzen, Andreas Köster, Svetlana Miroshnichenko, Yonny Mauricio Muñoz-Muñoz & Jadran Vrabec. 2015. High Performance Computing in Science and Engineering ‘14. High Performance Computing in Science and Engineering ‘14 645 659 .
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.
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Stefan Becker, Herbert M. Urbassek, Martin Horsch & Hans Hasse. (2014) Contact Angle of Sessile Drops in Lennard-Jones Systems. Langmuir 30:45, pages 13606-13614.
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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.
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T. Merker, C.‐M. Hsieh, S.‐T. Lin, H. Hasse & J. Vrabec. (2013) Fluid‐phase coexistence for the oxidation of CO 2 expanded cyclohexane: Experiment, molecular simulation, and COSMO ‐ SAC . AIChE Journal 59:6, pages 2236-2250.
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T. Merker, J. Vrabec & H. Hasse. (2012) Gas solubility of carbon dioxide and of oxygen in cyclohexanol by experiment and molecular simulation. The Journal of Chemical Thermodynamics 49, pages 114-118.
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Ekaterina Elts, Thorsten Windmann, Daniel Staak & Jadran Vrabec. (2012) Fluid phase behavior from molecular simulation: Hydrazine, Monomethylhydrazine, Dimethylhydrazine and binary mixtures containing these compounds. Fluid Phase Equilibria 322-323, pages 79-91.
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. (2012) Technische Chemie 2011. Nachrichten aus der Chemie 60:5, pages 519-530.
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T. Merker, J. Vrabec & H. Hasse. (2012) Molecular simulation study on the solubility of carbon dioxide in mixtures of cyclohexane+cyclohexanone. Fluid Phase Equilibria 315, pages 77-83.
Crossref

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