Citations (119)
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Joshua Marx, Maximilian Kohns & Kai Langenbach. (2022) Systematic study of vapour–liquid equilibria in binary mixtures of fluids with different polarity from molecular simulations. Molecular Physics 120:24.
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Monika Thol, Gábor Rutkai, Andreas Köster, Svetlana Miroshnichenko, Wolfgang Wagner, Jadran Vrabec & Roland Span. (2017) Equation of state for 1,2-dichloroethane based on a hybrid data set. Molecular Physics 115:9-12, pages 1166-1185.
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Gábor Rutkai, Monika Thol, Roland Span & Jadran Vrabec. (2017) How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?
. Molecular Physics 115:9-12, pages 1104-1121.
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Stephan Werth, Gabor Rutkai, Jadran Vrabec, Martin Horsch & Hans Hasse. (2014) Long-range correction for multi-site Lennard-Jones models and planar interfaces. Molecular Physics 112:17, pages 2227-2234.
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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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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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Stephan Korden, Nguyen Van Nhu, Jadran Vrabec, Joachim Gross & Kai Leonhard. (2012) On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models. Soft Materials 10:1-3, pages 81-105.
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Thorsten Merker, Jadran Vrabec & Hans Hasse. (2012) Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study. Soft Materials 10:1-3, pages 3-25.
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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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Kurt Binder. (2010) Computer simulations of critical phenomena and phase behaviour of fluids. Molecular Physics 108:14, pages 1797-1815.
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Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) An optimised molecular model for ammonia. Molecular Physics 106:8, pages 1039-1046.
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Jadran Vrabec, Gaurav Kumar Kedia, Guido Fuchs & Hans Hasse. (2006) Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties. Molecular Physics 104:9, pages 1509-1527.
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Jadran Vrabec, Jürgen Stoll & Hans Hasse. (2005) Molecular models of unlike interactions in fluid mixtures. Molecular Simulation 31:4, pages 215-221.
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Milad Sharifipour & Ali Nakhaee. Prediction of the CH4-CO2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations. Molecular Physics 0:0.
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Articles from other publishers (105)
Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion & Jadran Vrabec. (2024) Influence of repulsion on entropy scaling and density scaling of monatomic fluids. The Journal of Chemical Physics 160:10.
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Tom Frömbgen, Katrin Drysch, Paul Zaby, Jürgen Dölz, Johannes Ingenmey & Barbara Kirchner. (2024) Quantum Cluster Equilibrium Theory for Multicomponent Liquids. Journal of Chemical Theory and Computation 20:5, pages 1838-1846.
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Erich J. Mace & Jadran Vrabec. (2023) High-Pressure Fluid-Phase Equilibria and Henry’s Constants of Supercritical Gases in Ammonia. Journal of Chemical & Engineering Data 69:2, pages 573-589.
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Joshua Marx, Maximilian Kohns & Kai Langenbach. (2023) Vapor-liquid equilibria of binary mixtures containing Stockmayer-type model fluids from Monte-Carlo simulations. Fluid Phase Equilibria 568, pages 113742.
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Isabel Nitzke, Rolf Stierle, Simon Stephan, Michael Pfitzner, Joachim Gross & Jadran Vrabec. (2023) Phase equilibria and interface properties of hydrocarbon propellant–oxygen mixtures in the transcritical regime. Physics of Fluids 35:3.
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Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec & Roland Span. (2023)
Equation of state for the Mie (
λ
r,6) fluid with a repulsive exponent from 11 to 13
. The Journal of Chemical Physics 158:8.
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Eleonora Ricci, Matteo Minelli & Maria Grazia De Angelis. (2022) Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review. Membranes 12:9, pages 857.
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Ivan Antolović & Jadran Vrabec. (2022) Vapor–Liquid–Liquid Equilibria of Nitrogen + Ethane by Molecular Simulation. Industrial & Engineering Chemistry Research 61:8, pages 3104-3112.
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Robin Fingerhut, Gabriela Guevara-Carrion, Isabel Nitzke, Denis Saric, Joshua Marx, Kai Langenbach, Sergei Prokopev, David Celný, Martin Bernreuther, Simon Stephan, Maximilian Kohns, Hans Hasse & Jadran Vrabec. (2021) ms2: A molecular simulation tool for thermodynamic properties, release 4.0. Computer Physics Communications 262, pages 107860.
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Aditya Kulkarni, Robin Fingerhut, Maximilian Kohns, Hans Hasse & Jadran Vrabec. (2020) Correction to “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 59:45, pages 20232-20234.
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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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Cassiano G. Aimoli, Danilo P. de Carvalho, Pedro A. Pessoa Filho, Edward J. Maginn & Charlles R.A. Abreu. (2020) Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs. Journal of Natural Gas Science and Engineering 79, pages 103337.
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Eleonora Ricci, Niki Vergadou, Georgios G. Vogiatzis, Maria Grazia De Angelis & Doros N. Theodorou. (2020)
Molecular Simulations and Mechanistic Analysis of the Effect of CO
2
Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene
. Macromolecules 53:10, pages 3669-3689.
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Martin Thomas Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia ChiacchieraMara ChiricottoJoshua D. Elliott, Vladimir Lobaskin, Philipp Neumann, Peter Schiffels, Michael A. SeatonIlian T. TodorovJadran Vrabec & Welchy Leite Cavalcanti. (2019) Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering. Journal of Chemical & Engineering Data 65:3, pages 1313-1329.
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Martin R. Schenk, Thorsten Köddermann, Karl N. Kirschner, Sandra Knauer & Dirk Reith. (2019)
Molecular Dynamics in the Energy Sector: Experiment and Modeling of the CO
2
/CH
4
Mixture
. Journal of Chemical & Engineering Data 65:3, pages 1117-1123.
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Simon Stephan, Monika Thol, Jadran Vrabec & Hans Hasse. (2019) Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. Journal of Chemical Information and Modeling 59:10, pages 4248-4265.
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Niki Vergadou & Doros N. Theodorou. (2019) Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers. Membranes 9:8, pages 98.
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Gernot BauerJoachim Gross. (2019) Phase Equilibria of Solid and Fluid Phases from Molecular Dynamics Simulations with Equilibrium and Nonequilibrium Free Energy Methods. Journal of Chemical Theory and Computation 15:6, pages 3778-3792.
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Kaiqiang Zhang, Na Jia & Lirong Liu. (2018) Adsorption Thicknesses of Confined Pure and Mixing Fluids in Nanopores. Langmuir 34:43, pages 12815-12826.
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K. Langenbach, M. Heilig, M. Horsch & H. Hasse. (2018) Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory. The Journal of Chemical Physics 148:12.
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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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Kai Langenbach. (2017) Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE). Chemical Engineering Science 174, pages 40-55.
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Golandam Faramarzi & Nargess Mehdipour. (2017) Metal–Nonmetal Transition in Fluid Cesium: A Many-Body Dissipative Particle Dynamics Simulation Approach. Journal of Chemical & Engineering Data 62:11, pages 3938-3945.
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Alexander Keller, Kai Langenbach & Hans Hasse. (2017) Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures. Fluid Phase Equilibria 444, pages 31-36.
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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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Ivan Anashkin & Alexander Klinov. (2017) Thermodynamic behavior of charged Lennard-Jones fluids. Journal of Molecular Liquids 234, pages 424-429.
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Ivo Nezbeda. (2016) Simulations of Vapor–Liquid Equilibria: Routine versus Thoroughness. Journal of Chemical & Engineering Data 61:12, pages 3964-3969.
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Stephan Werth, Maximilian Kohns, Kai Langenbach, Manfred Heilig, Martin Horsch & Hans Hasse. (2016) Interfacial and bulk properties of vapor-liquid equilibria in the system toluene + hydrogen chloride + carbon dioxide by molecular simulation and density gradient theory + PC-SAFT. Fluid Phase Equilibria 427, pages 219-230.
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Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec & Thomas D. Kühne. (2016)
Assessing the accuracy of improved force‐matched water models derived from
Ab initio
molecular dynamics simulations
. Journal of Computational Chemistry 37:19, pages 1828-1838.
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Mahinder Ramdin, Sayee Prasaad Balaji, José Manuel Vicent-Luna, Ariana Torres-Knoop, Qu Chen, David Dubbeldam, Sofía Calero, Theo W. de Loos & Thijs J.H. Vlugt. (2016) Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations. Fluid Phase Equilibria 418, pages 100-107.
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Maximilian Kohns, Steffen Reiser, Martin Horsch & Hans Hasse. (2016) Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure. The Journal of Chemical Physics 144:8.
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Alexander J. Cresswell, Richard J. Wheatley, Richard D. Wilkinson & Richard S. Graham. (2016)
Molecular simulation of the thermophysical properties and phase behaviour of impure CO
2
relevant to CCS
. Faraday Discussions 192, pages 415-436.
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Carlos Nieto-Draghi, Guillaume Fayet, Benoit Creton, Xavier Rozanska, Patricia Rotureau, Jean-Charles de Hemptinne, Philippe Ungerer, Bernard Rousseau & Carlo Adamo. (2015) A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews 115:24, pages 13093-13164.
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Gábor Rutkai & Jadran Vrabec. (2015) Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data. Journal of Chemical & Engineering Data 60:10, pages 2895-2905.
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Maria-José Tenorio, Andrew J. Parrott, James A. Calladine, Yolanda Sanchez-Vicente, Alexander J. Cresswell, Richard S. Graham, Trevor C. Drage, Martyn Poliakoff, Jie Ke & Michael W. George. (2015) Measurement of the vapour–liquid equilibrium of binary and ternary mixtures of CO2, N2 and H2, systems which are of relevance to CCS technology. International Journal of Greenhouse Gas Control 41, pages 68-81.
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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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Taisuke Sugii, Eiji Ishii & Florian Müller-Plathe. (2015) Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant–Lubricant Oil System. The Journal of Physical Chemistry B 119:37, pages 12274-12280.
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Kai Langenbach, Cemal Engin, Steffen Reiser, Martin Horsch & Hans Hasse. (2015) On the simultaneous description of h‐bonding and dipolar interactions with point charges in force field models. AIChE Journal 61:9, pages 2926-2932.
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Martin Horsch & Hans Hasse. (2015) Molecular Modeling and Simulation in Fluid Process Engineering. ChemBioEng Reviews 2:4, pages 303-310.
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Y. Mauricio Muñoz-Muñoz & Mario Llano-Restrepo. (2015) Vapor–liquid equilibria for the binary systems ethylene+water, ethylene+ethanol, and ethanol+water, and the ternary system ethylene+water+ethanol from Gibbs-ensemble molecular simulation. Fluid Phase Equilibria 394, pages 1-11.
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Stephan Werth, Martin Horsch & Hans Hasse. (2015) Surface tension of the two center Lennard-Jones plus quadrupole model fluid. Fluid Phase Equilibria 392, pages 12-18.
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Matthew Lasich, Amir H. Mohammadi, Kim Bolton, Jadran Vrabec & Deresh Ramjugernath. (2014) Influence of unlike dispersion interactions in modeling methane clathrate hydrates. Fluid Phase Equilibria 381, pages 108-115.
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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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William R. Smith, Susana Figueroa-Gerstenmaier & Magda Skvorova. (2014) Molecular Simulation for Thermodynamic Properties and Process Modeling of Refrigerants. Journal of Chemical & Engineering Data 59:10, pages 3258-3271.
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Martin Horsch & Hans Hasse. (2014) Reprint of: Molecular simulation of nano-dispersed fluid phases. Chemical Engineering Science 115, pages 195-204.
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Martin Horsch & Hans Hasse. (2014) Molecular Modelling and Simulation in Fluid Process Engineering. Chemie Ingenieur Technik 86:7, pages 982-990.
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Magda Skvorova & William R. Smith. (2014) Molecular-level simulation of bubble and dew points of fluid mixtures and application to refrigerant cycle design. International Journal of Refrigeration 42, pages 1-7.
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Matthew Lasich, Amir H. Mohammadi, Kim Bolton, Jadran Vrabec & Deresh Ramjugernath. (2014) Phase equilibria of methane clathrate hydrates from Grand Canonical Monte Carlo simulations. Fluid Phase Equilibria 369, pages 47-54.
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Martin Horsch & Hans Hasse. (2014) Molecular simulation of nano-dispersed fluid phases. Chemical Engineering Science 107, pages 235-244.
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S. Reiser, S. Deublein, J. Vrabec & H. Hasse. (2014) Molecular dispersion energy parameters for alkali and halide ions in aqueous solution. The Journal of Chemical Physics 140:4.
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Thorsten Windmann, Matthias Linnemann & Jadran Vrabec. (2013) Fluid Phase Behavior of Nitrogen + Acetone and Oxygen + Acetone by Molecular Simulation, Experiment and the Peng–Robinson Equation of State. Journal of Chemical & Engineering Data 59:1, pages 28-38.
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Hossein Eslami, Melis Kesik, Hossein Ali Karimi-Varzaneh & Florian Müller-Plathe. (2013) Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate). The Journal of Chemical Physics 139:12.
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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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Xin Liu, Sondre K. Schnell, Jean-Marc Simon, Peter Krüger, Dick Bedeaux, Signe Kjelstrup, André Bardow & Thijs J. H. Vlugt. (2013) Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures. International Journal of Thermophysics 34:7, pages 1169-1196.
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Juan Manuel Castillo Sanchez, Timo Danner & Joachim Gross. (2013) Grand canonical Monte Carlo simulations of vapor-liquid equilibria using a bias potential from an analytic equation of state. The Journal of Chemical Physics 138:23.
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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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Stephan Werth, Sergey V. Lishchuk, Martin Horsch & Hans Hasse. (2013) The influence of the liquid slab thickness on the planar vapor–liquid interfacial tension. Physica A: Statistical Mechanics and its Applications 392:10, pages 2359-2367.
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Ole Hölck, Martin Böhning, Matthias Heuchel, Martin R. Siegert & Dieter Hofmann. (2013) Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations. Journal of Membrane Science 428, pages 523-532.
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Andreas Köster, Prabir Nandi, Thorsten Windmann, Deresh Ramjugernath & Jadran Vrabec. (2012) Vapor–liquid equilibria of ethylene (C2H4)+decafluorobutane (C4F10) at 268–298K from experiment, molecular simulation and the Peng–Robinson equation of state. Fluid Phase Equilibria 336, pages 104-112.
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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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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.
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Stefan Eckelsbach, Martin Bernreuther, Cemal Engin, Gabriela Guevara-Carrion, Yow-Lin Huang, Thorsten Merker, Hans Hasse & Jadran Vrabec. 2012. High Performance Computing in Science and Engineering '11. High Performance Computing in Science and Engineering '11
567
579
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Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara‐Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse & Jadran Vrabec. (2011)
ms
2: A Molecular Simulation Tool for Thermodynamic Properties
. Chemie Ingenieur Technik 84:1-2, pages 114-120.
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Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara-Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse & Jadran Vrabec. (2011) ms2: A molecular simulation tool for thermodynamic properties. Computer Physics Communications 182:11, pages 2350-2367.
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M. Horsch, Z. Lin, T. Windmann, H. Hasse & J. Vrabec. (2011) The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation. Atmospheric Research 101:3, pages 519-526.
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Nigel B. Wilding. (2011) Accurate Simulation Estimates of Phase Behavior in Ternary Mixtures with Prescribed Composition. Journal of Statistical Physics 144:3, pages 652-662.
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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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G. Tsolou & V. G. Mavrantzas. 2011. Process Systems Engineering. Process Systems Engineering
85
134
.
Sonal Patel, W. Vincent Wilding & Richard L. Rowley. (2011) The use of two-phase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models. The Journal of Chemical Physics 134:2.
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Hossein Eslami & Nargess Mehdipour. (2011) Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6. Phys. Chem. Chem. Phys. 13:2, pages 669-673.
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Gabriela Guevara-Carrion, Hans Hasse & Jadran Vrabec. 2012. Multiscale Molecular Methods in Applied Chemistry. Multiscale Molecular Methods in Applied Chemistry
201
249
.
N. Ferrando, D. Defiolle, V. Lachet & A. Boutin. (2010) Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling. Fluid Phase Equilibria 299:1, pages 132-140.
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G. Tsolou & V. G. Mavrantzas. 2010. Process Systems Engineering. Process Systems Engineering
85
134
.
Hossein Eslami, Fatemeh Mojahedi & Jalil Moghadasi. (2010) Molecular dynamics simulation with weak coupling to heat and material baths. The Journal of Chemical Physics 133:8.
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Nicolas Ferrando, Véronique Lachet & Anne Boutin. (2010) Monte Carlo Simulations of Mixtures Involving Ketones and Aldehydes by a Direct Bubble Pressure Calculation. The Journal of Physical Chemistry B 114:26, pages 8680-8688.
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Thorsten Merker, Cemal Engin, Jadran Vrabec & Hans Hasse. (2010) Molecular model for carbon dioxide optimized to vapor-liquid equilibria. The Journal of Chemical Physics 132:23.
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Farkhondeh Mozaffari, Hossein Eslami & Jalil Moghadasi. (2010) Molecular dynamics simulation of diffusion and permeation of gases in polystyrene. Polymer 51:1, pages 300-307.
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Ekaterina Elts, Ioan Lucian Muntean & Hans-Joachim Bungartz. 2010. High Performance Computing in Science and Engineering, Garching/Munich 2009. High Performance Computing in Science and Engineering, Garching/Munich 2009
651
662
.
Hossein Eslami & Florian Müller-Plathe. (2009) Water permeability of poly(ethylene terephthalate): A grand canonical ensemble molecular dynamics simulation study. The Journal of Chemical Physics 131:23.
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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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Hossein Eslami, Ali Dargahi & Hassan Behnejad. (2009) Molecular dynamics simulation of liquid–vapor phase equilibria in polar fluids. Chemical Physics Letters 473:1-3, pages 66-71.
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Jadran Vrabec, Gaurav Kumar Kedia, Ulrich Buchhauser, Roland Meyer-Pittroff & Hans Hasse. (2009) Thermodynamic models for vapor–liquid equilibria of nitrogen+oxygen+carbon dioxide at low temperatures. Cryogenics 49:2, pages 72-79.
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Gabriela Guevara-Carrion, Carlos Nieto-Draghi, Jadran Vrabec & Hans Hasse. (2008) Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture. The Journal of Physical Chemistry B 112:51, pages 16664-16674.
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Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example. Fluid Phase Equilibria 274:1-2, pages 16-26.
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Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data. The Journal of Physical Chemistry B 112:40, pages 12710-12721.
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Thorsten Merker, Jadran Vrabec & Hans Hasse. (2008) Comment on “An optimized potential for carbon dioxide” [J. Chem. Phys. 122, 214507 (2005)]. The Journal of Chemical Physics 129:8.
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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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I. L. Muntean, E. Elts, M. Buchholz & H. -J. Bungartz. 2008. Computational Science – ICCS 2008. Computational Science – ICCS 2008
45
55
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Hossein Eslami & Florian MÜller-Plathe. 2008. Solvation Effects on Molecules and Biomolecules. Solvation Effects on Molecules and Biomolecules
279
320
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Jared T. Fern, David J. Keffer & William V. Steele. (2007) Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation. The Journal of Physical Chemistry B 111:46, pages 13278-13286.
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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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Hossein Eslami & Florian Müller-Plathe. (2007) Molecular Dynamics Simulation of Sorption of Gases in Polystyrene. Macromolecules 40:17, pages 6413-6421.
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Hossein Eslami & Florian Müller‐Plathe. (2007) Molecular dynamics simulation in the grand canonical ensemble. Journal of Computational Chemistry 28:10, pages 1763-1773.
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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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