Citations (45)
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Mauricio García-Martínez, Benjamin Ibarra-Tandi, Daniel Porfirio Luis-Jimenez & Jorge López-Lemus. (2019) Surface tension of oxygen–nitrogen mixture: molecular simulation. Molecular Simulation 45:12, pages 958-966.
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Pedro Morgado, Olga Lobanova, Erich A. Müller, George Jackson, Miguel Almeida & Eduardo J. M. Filipe. (2016) SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data. Molecular Physics 114:18, pages 2597-2614.
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Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis G. Economou & Athanassios K. Stubos. (2014) Influence of combining rules on the cavity occupancy of clathrate hydrates by Monte Carlo simulations. Molecular Physics 112:17, pages 2258-2274.
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Suren Moodley, Erik Johansson, Kim Bolton & Deresh Ramjugernath. (2012) Phase-dependent energy cross-parameters in a monatomic binary fluid system. Molecular Simulation 38:10, pages 838-849.
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Cemal Engin, Jadran Vrabec & Hans Hasse. (2011) On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids. Molecular Physics 109:16, pages 1975-1982.
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Articles from other publishers (40)
Ophelia Frotscher, Viktor Martinek, Robin Fingerhut, Xiaoxian Yang, Jadran Vrabec, Roland Herzog & Markus Richter. (2023) Proof of Concept for Fast Equation of State Development Using an Integrated Experimental–Computational Approach. International Journal of Thermophysics 44:7.
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Saqlain Raza, Jixiong He, Hooman V. Tafreshi & Jun Liu. (2022) Molecular dynamics simulation of steady-state droplet condensation on a fiber in direct contact membrane distillation settings. Journal of Molecular Liquids 368, pages 120736.
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Pablo Longone, Ángel Martín & Antonio J. Ramirez-Pastor. (2022)
CO
2
–CH
4
Exchange Process in Structure I Clathrate Hydrates: Calculations of the Thermodynamic Functions Using a Flexible 2D Lattice-Gas Model and Monte Carlo Simulations
. The Journal of Physical Chemistry B 126:4, pages 878-889.
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Aleksey Vishnyakov, Tim Weathers, Ashvin Hosangadi & Yee C. Chiew. (2020) Molecular models for phase equilibria of alkanes with air components and combustion products I. Alkane mixtures with nitrogen, CO2 and water. Fluid Phase Equilibria 514, pages 112553.
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Aditya Kulkarni, Edder J. García, Angelo Damone, Michael Schappals, Simon Stephan, Maximilian Kohns & Hans Hasse. (2020)
A Force Field for Poly(oxymethylene) Dimethyl Ethers (OME
n
)
. Journal of Chemical Theory and Computation 16:4, pages 2517-2528.
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Andreas Köster, Monika Thol & Jadran Vrabec. (2018) Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water. Journal of Chemical & Engineering Data 63:2, pages 305-320.
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G. Torres-García, D.P. Luis, G. Odriozola & J. López-Lemus. (2018) Ethane clathrates using different water–ethane models: Molecular dynamics. Physica A: Statistical Mechanics and its Applications 491, pages 89-100.
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Christian Waibel, Rolf Stierle & Joachim Gross. (2018) Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field. Fluid Phase Equilibria 456, pages 124-130.
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Atsushi Ishikawa, Masahiro Kamata & Hiromi Nakai. (2016) Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules. Chemical Physics Letters 655-656, pages 103-109.
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Olga Lobanova, Andrés Mejía, George Jackson & Erich A. Müller. (2016) SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes. The Journal of Chemical Thermodynamics 93, pages 320-336.
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Zhi Yang, MaoQiong Gong, Yuan Zhou, XueQiang Dong, XiaoDong Li, HuiYa Li & JianFeng Wu. (2015) Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation of state. Science China Technological Sciences 58:4, pages 650-658.
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Ioannis N. Tsimpanogiannis, Nikolaos I. Diamantonis, Ioannis G. Economou, Nikolaos I. Papadimitriou & Athanassios K. Stubos. (2014) Influence of combining rules on the cavity occupancy of clathrate hydrates using van der Waals–Platteeuw-theory-based modelling. Chemical Engineering Research and Design 92:12, pages 2992-3007.
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Christoph Niethammer, Stefan Becker, Martin Bernreuther, Martin Buchholz, Wolfgang Eckhardt, Alexander Heinecke, Stephan Werth, Hans-Joachim Bungartz, Colin W. Glass, Hans Hasse, Jadran Vrabec & Martin Horsch. (2014)
ls1 mardyn
: The Massively Parallel Molecular Dynamics Code for Large Systems
. Journal of Chemical Theory and Computation 10:10, pages 4455-4464.
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Caroline Desgranges & Jerome Delhommelle. (2014) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties. The Journal of Chemical Physics 140:10.
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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.
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Y.-L. Huang, T. Merker, M. Heilig, H. Hasse & J. Vrabec. (2012) Molecular Modeling and Simulation of Vapor–Liquid Equilibria of Ethylene Oxide, Ethylene Glycol, and Water as Well as their Binary Mixtures. Industrial & Engineering Chemistry Research 51:21, pages 7428-7440.
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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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Yang Liu, Athanassios Z. Panagiotopoulos & Pablo G. Debenedetti. (2011)
Monte Carlo Simulations of High-Pressure Phase Equilibria of CO
2
–H
2
O Mixtures
. The Journal of Physical Chemistry B 115:20, pages 6629-6635.
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Yow‐Lin Huang, Manfred Heilig, Hans Hasse & Jadran Vrabec. (2011) Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation. AIChE Journal 57:4, pages 1043-1060.
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Christian S. Schacht, Thijs J. H. Vlugt & Joachim Gross. (2011)
Using an Analytic Equation of State to Obtain Quantitative Solubilities of CO
2
by Molecular Simulation
. The Journal of Physical Chemistry Letters 2:5, pages 393-396.
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Martin Horsch, Martina Heitzig, Thorsten Merker, Thorsten Schnabel, Yow-Lin Huang, Hans Hasse & Jadran Vrabec. 2010. High Performance Computing in Science and Engineering '09. High Performance Computing in Science and Engineering '09
471
483
.
Kurt Binder, Bortolo Mognetti, Wolfgang Paul, Peter Virnau & Leonid Yelash. 2011. Polymer Thermodynamics. Polymer Thermodynamics
329
387
.
Yow-lin Huang, Jadran Vrabec & Hans Hasse. (2009) Prediction of ternary vapor–liquid equilibria for 33 systems by molecular simulation. Fluid Phase Equilibria 287:1, pages 62-69.
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Jadran Vrabec, Yow-lin Huang & Hans Hasse. (2009) Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach. Fluid Phase Equilibria 279:2, pages 120-135.
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B. M. Mognetti, P. Virnau, L. Yelash, W. Paul, K. Binder, M. Müller & L. G. MacDowell. (2009) Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment. The Journal of Chemical Physics 130:4.
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Thorsten Schnabel, Jadran Vrabec & Hans Hasse. (2008) Molecular simulation study of hydrogen bonding mixtures and new molecular models for mono- and dimethylamine. Fluid Phase Equilibria 263:2, pages 144-159.
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B. Eckl, J. Vrabec & H. Hasse. (2008) Molekulare Modellierung und Simulation für das Prozessdesign. Chemie Ingenieur Technik 80:1-2, pages 25-33.
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Jadran Vrabec & Joachim Gross. (2007) Vapor−Liquid Equilibria Simulation and an Equation of State Contribution for Dipole−Quadrupole Interactions. The Journal of Physical Chemistry B 112:1, pages 51-60.
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Fiona H. Case, John Brennan, Anne Chaka, Kerwin D. Dobbs, Daniel G. Friend, David Frurip, Peter A. Gordon, Jonathan Moore, Raymond D. Mountain, James Olson, Richard B. Ross, Martin Schiller & Vincent K. Shen. (2007) The third industrial fluid properties simulation challenge. Fluid Phase Equilibria 260:2, pages 153-163.
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Bernhard Eckl, Yow-Lin Huang, Jadran Vrabec & Hasse Hans. (2007) Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation. Fluid Phase Equilibria 260:2, pages 177-182.
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Jadran Vrabec, Ashish Kumar & Hans Hasse. (2007) Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example. Fluid Phase Equilibria 258:1, pages 34-40.
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Thorsten Schnabel, Anupam Srivastava, Jadran Vrabec & Hans Hasse. (2007)
Hydrogen Bonding of Methanol in Supercritical CO
2
: Comparison between
1
H NMR Spectroscopic Data and Molecular Simulation Results
. The Journal of Physical Chemistry B 111:33, pages 9871-9878.
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Thorsten Schnabel, Jadran Vrabec & Hans Hasse. (2007) Unlike Lennard–Jones parameters for vapor–liquid equilibria. Journal of Molecular Liquids 135:1-3, pages 170-178.
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G.A. Fernández, J. Vrabec & H. Hasse. (2006) Transport properties of anisotropic polar fluids. Fluid Phase Equilibria 249:1-2, pages 120-130.
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Ganesh Kamath & Jeffrey J. Potoff. (2006) Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures. Fluid Phase Equilibria 246:1-2, pages 71-78.
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Martin Bernreuther & Jadran Vrabec. 2006. High Performance Computing on Vector Systems. High Performance Computing on Vector Systems
187
195
.
Thorsten Schnabel, Jadran Vrabec & Hans Hasse. 2006. High Performance Computing in Science and Engineering’ 05. High Performance Computing in Science and Engineering’ 05
319
328
.
G. A. Fernández, J. Vrabec & H. Hasse. (2005) Self-Diffusion and Binary Maxwell–Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation. International Journal of Thermophysics 26:5, pages 1389-1407.
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Thorsten Schnabel, Jadran Vrabec & Hans Hasse. (2005) Henry’s law constants of methane, nitrogen, oxygen and carbon dioxide in ethanol from 273 to 498 K: Prediction from molecular simulation. Fluid Phase Equilibria 233:2, pages 134-143.
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Jadran Vrabec, Gaurav Kumar Kedia & Hans Hasse. (2005) Prediction of Joule–Thomson inversion curves for pure fluids and one mixture by molecular simulation. Cryogenics 45:4, pages 253-258.
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