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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 98, 2000 - Issue 20
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Original Articles

Monte Carlo simulations of neon and argon using ab initio potentials

K. LEONHARD Institut für Physikalische Chemie, Universität zu Köln, Luxemburger Str. 116, 50939, Köln, Germany
&
U. K. DEITERS Institut für Physikalische Chemie, Universität zu Köln, Luxemburger Str. 116, 50939, Köln, Germany
Pages 1603-1616 | Received 18 Oct 1999, Accepted 29 May 2000, Published online: 01 Sep 2009

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Saeedeh Tashakor, Mohammad R. Noorbala, Pedram Payvandy, Hossein Mohammadi-Manesh & Mansoor Namazian. (2018) Introducing a novel method based on the imperialistic competitive algorithm to determine fluorine intermolecular potential from ab initio calculations and calculation of some properties via MD simulations. Molecular Simulation 44:3, pages 243-253.
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F. Senn, J. Wiebke, P. Schwerdtfeger & E. Pahl. (2015) Long-range contributions for the use of truncated pair potentials of molecular systems – application to nitrogen N2. Molecular Physics 113:13-14, pages 1585-1589.
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S.M. Osman, R.N. Singh & I. Ali. (2008) Stability of the H2–(He, Ne, Ar) fluid mixtures. Molecular Physics 106:14, pages 1721-1732.
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ALEXANDR MALIJEVSKÝ & ANATOL MALIJEVSKÝ. (2003) Monte Carlo simulations of thermodynamic properties of argon, krypton and xenon in liquid and gas state using new ab initio pair potentials. Molecular Physics 101:22, pages 3335-3340.
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K. LEONHARD & U.K. DEITERS. (2002) Monte Carlo simulations of nitrogen using an ab initio potential. Molecular Physics 100:15, pages 2571-2585.
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Articles from other publishers (41)

Vahideh Alizadeh, Marco Garofalo, Carsten Urbach & Barbara Kirchner. (2024) A Hybrid Monte Carlo study of argon solidification. Zeitschrift für Naturforschung B 79:4, pages 283-291.
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Kristian Kříž, Paul J. van Maaren & David van der Spoel. (2024) Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases. Journal of Chemical Theory and Computation 20:6, pages 2362-2376.
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Li Zuo, Pan Xu, Yan-Hui Wang & Bo Song. (2024) Accurate thermodynamic properties of the neon fluid from ab initio potentials and uncertainty assessments of simulation data. Journal of Molecular Liquids 397, pages 124132.
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Sana Dridi, Mounir Ben Amar, Manef Abderraba & Jean-Philippe Passarello. (2022) Development of a fully analytical equation of state using ab initio interaction potentials. Application to pure simple fluids: Noble gases Ne, Ar, Kr, and Xe. Fluid Phase Equilibria 562, pages 113563.
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Philipp Ströker, Robert Hellmann & Karsten Meier. (2022) Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials . The Journal of Chemical Physics 157:11.
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Philipp Ströker, Robert Hellmann & Karsten Meier. (2022) Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials . Physical Review E 105:6.
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Ulrich K. Deiters & Richard J. Sadus. (2021) Interatomic Interactions Responsible for the Solid–Liquid and Vapor–Liquid Phase Equilibria of Neon. The Journal of Physical Chemistry B 125:30, pages 8522-8531.
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Akshay Krishna A.K.Eddie Wadbro, Christof Köhler, Pavlin Mitev, Peter Broqvist & Jolla Kullgren. (2021) CCS: A software framework to generate two-body potentials using Curvature Constrained Splines. Computer Physics Communications 258, pages 107602.
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Pham Van Tat & Tran Thai Hoa. (2020) Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N 2 -NO . ACS Omega 5:21, pages 12539-12549.
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Qing-Yao Luo & Bo Song. (2019) Assessment of the “methodological” uncertainty of molecular dynamics simulations based on an ultra-accurate potential of helium-4 dimers. Results in Physics 15, pages 102679.
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Qing-Yao Luo & Bo Song. (2019) Accurate internal energy of argon fluid from a state-of-the-art ab initio potential with uncertainty estimations. Journal of Molecular Liquids 288, pages 110980.
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Ulrich K. Deiters & Richard J. Sadus. (2019) Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data . The Journal of Chemical Physics 150:13.
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Richard J. Sadus. (2019) Two-body intermolecular potentials from second virial coefficient properties. The Journal of Chemical Physics 150:2.
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Caroline Desgranges & Jerome Delhommelle. (2019) Determination of mixture properties via a combined Expanded Wang-Landau simulations-Machine Learning approach. Chemical Physics Letters 715, pages 1-6.
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Pham Van Tat & Ulrich K. Deiters. (2019) Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2. Chemical Physics 517, pages 208-221.
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A. Eskandari Nasrabad & R. Laghaei. (2018) Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations. Chemical Physics 506, pages 36-44.
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A.N. Akour, A.S. Sandouqa, B.R. Joudeh & H.B. Ghassib. (2018) Equation of State of 20 Ne gas in the temperature-range 27–36 K. Chinese Journal of Physics 56:1, pages 411-422.
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Eric Detmar, Simin Yazdi Nezhad & Ulrich K. Deiters. (2017) Determination of the Residual Entropy of Simple Mixtures by Monte Carlo Simulation. Langmuir 33:42, pages 11603-11610.
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Tat Pham Van & Ulrich K. Deiters. (2017) Calculation of second virial coefficients using ab initio intermolecular pair potentials for F2-F2 and H2-F2 dimers. Chemical Physics 485-486, pages 67-80.
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G. G. Malenkov. (2017) Helium, neon, and water. Journal of Structural Chemistry 58:1, pages 159-166.
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Maryna Vlasiuk, Federico Frascoli & Richard J. Sadus. (2016) Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon. The Journal of Chemical Physics 145:10.
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Caroline Desgranges & Jerome Delhommelle. (2016) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of silicon. The Journal of Chemical Physics 144:12.
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Caroline Desgranges & Jerome Delhommelle. (2015) Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids. Journal of Chemical Theory and Computation 11:11, pages 5401-5414.
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Tat Pham Van & Ulrich K. Deiters. (2015) Calculation of intermolecular potentials for H 2 H 2 and H 2 O 2 dimers ab initio and prediction of second virial coefficients. Chemical Physics 457, pages 171-179.
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M. Bárcenas, Y. Reyes, A. Romero-Martínez, G. Odriozola & P. Orea. (2015) Coexistence and interfacial properties of a triangle-well mimicking the Lennard-Jones fluid and a comparison with noble gases. The Journal of Chemical Physics 142:7.
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Yueqiang Zhao, Zhengming Wu & Weiwei Liu. (2014) Statistical mechanical theory of fluid mixtures. Physica A: Statistical Mechanics and its Applications 393, pages 62-75.
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Richard Hatz, Markus Korpinen, Vesa Hänninen & Lauri Halonen. (2012) Characterization of the Dispersion Interactions and an ab Initio Study of van der Waals Potential Energy Parameters for Coinage Metal Clusters. The Journal of Physical Chemistry A 116:47, pages 11685-11693.
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S. V. Lishchuk. (2012) Role of three-body interactions in formation of bulk viscosity in liquid argon. The Journal of Chemical Physics 136:16.
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Mohsen Abbaspour & Elaheh K. Goharshadi. (2010) Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation. Theoretical Chemistry Accounts 127:5-6, pages 573-585.
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Stanley I. Sandler & Marcelo Castier. (2007) Computational quantum mechanics: An underutilized tool in thermodynamics. Pure and Applied Chemistry 79:8, pages 1345-1359.
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Krzysztof Szalewicz, Robert Bukowski & Bogumil Jeziorski. 2005. Theory and Applications of Computational Chemistry. Theory and Applications of Computational Chemistry 919 962 .
Stephen L. Garrison & Stanley I. Sandler. (2004) An Accurate Acetylene Intermolecular Potential for Phase Behavior Predictions from Quantum Chemistry. The Journal of Physical Chemistry B 108:49, pages 18972-18979.
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A. E. Nasrabad, R. Laghaei & U. K. Deiters. (2004) Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials . The Journal of Chemical Physics 121:13, pages 6423-6434.
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Muthusamy Venkatraj, Christoph Bratschi, Hanspeter Huber & Robert J Gdanitz. (2004) Monte Carlo simulations of vapor–liquid equilibria of neon using an accurate ab initio pair potential. Fluid Phase Equilibria 218:2, pages 285-289.
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Gabriele Raabe & Richard J. Sadus. (2003) Molecular simulation of the vapor–liquid coexistence of mercury. The Journal of Chemical Physics 119:13, pages 6691-6697.
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Afshin Eskandari Nasrabad & Ulrich K. Deiters. (2003) Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials . The Journal of Chemical Physics 119:2, pages 947-952.
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Eric M. Mas, Robert Bukowski & Krzysztof Szalewicz. (2003) Ab initio three-body interactions for water. II. Effects on structure and energetics of liquid . The Journal of Chemical Physics 118:10, pages 4404-4413.
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Muthusamy Venkatraj, Markus G. Müller, Hanspeter Huber & Robert J. Gdanitz. (2003) Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential. Collection of Czechoslovak Chemical Communications 68:3, pages 627-643.
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Stephen L. Garrison & Stanley I. Sandler. (2002) On the use of ab initio interaction energies for the accurate calculation of thermodynamic properties . The Journal of Chemical Physics 117:23, pages 10571-10580.
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Jadran Vrabec, Jürgen Stoll & Hans Hasse. (2001) A Set of Molecular Models for Symmetric Quadrupolar Fluids. The Journal of Physical Chemistry B 105:48, pages 12126-12133.
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Robert Bukowski & Krzysztof Szalewicz. (2001) Complete ab initio three-body nonadditive potential in Monte Carlo simulations of vapor–liquid equilibria and pure phases of argon . The Journal of Chemical Physics 114:21, pages 9518-9531.
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