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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 6
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Original Articles

Ab initio intermolecular potentials of methane, nitrogen and methane + nitrogen and their use in Monte Carlo simulations of fluids and fluid mixtures

H. Schindler Lehrstuhl für Theoretische Chemie, Ruhr-University Bochum, D44780, Bochum, Germany
,
R. Vogelsang Lehrstuhl für Theoretische Chemie, Ruhr-University Bochum, D44780, Bochum, Germany
,
V. Staemmler Lehrstuhl für Theoretische Chemie, Ruhr-University Bochum, D44780, Bochum, Germany
,
M.A. Siddiqi Institut für Thermo- und Fluiddynamik, Ruhr-University Bochum, P.O. Box 102148, D44780, Bochum, Germany
&
P. Svejda Institut für Thermo- und Fluiddynamik, Ruhr-University Bochum, P.O. Box 102148, D44780, Bochum, Germany
Pages 1413-1429 | Received 18 Mar 1993, Accepted 21 Apr 1993, Published online: 23 Aug 2006

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FRANCIS MARINELLI, YVES GRILLET & ROLAND J.-M. PELLENQ. (1999) The adsorption of argon on ZnO at 77 K. Molecular Physics 97:11, pages 1207-1224.
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R. J.-M. PELLENQ & D. NICHOLSON. (1998) A simple method for calculating dispersion coefficients for isolated and condensed-phase species. Molecular Physics 95:3, pages 549-570.
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David Nicholson, Anne Boutin & RonaldJ.-M. Pellenq. (1996) Intermolecular Potential Functions for Adsorption in Zeolites: State of the Art and Effective Models. Molecular Simulation 17:4-6, pages 217-238.
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Jenö Nagy, DonaldF. Weaver & VedeneH. Smith$suffix/text()$suffix/text(). (1995) Ab initio methane dimer intermolecular potentials. Molecular Physics 85:6, pages 1179-1192.
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Articles from other publishers (25)

Artem A. Finenko, Daniil N. Chistikov, Yulia N. Kalugina, Eamon K. Conway & Iouli E. Gordon. (2021) Fitting potential energy and induced dipole surfaces of the van der Waals complex CH 4 –N 2 using non-product quadrature grids . Physical Chemistry Chemical Physics 23:34, pages 18475-18494.
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Victor N. Cherepanov, Yulia N. Kalugina & Mikhail A. BuldakovVictor N. Cherepanov, Yulia N. Kalugina & Mikhail A. Buldakov. 2017. Interaction-induced Electric Properties of van der Waals Complexes. Interaction-induced Electric Properties of van der Waals Complexes 83 101 .
Victor N. Cherepanov, Yulia N. Kalugina & Mikhail A. BuldakovVictor N. Cherepanov, Yulia N. Kalugina & Mikhail A. Buldakov. 2017. Interaction-induced Electric Properties of van der Waals Complexes. Interaction-induced Electric Properties of van der Waals Complexes 17 50 .
L. R. Fokin & A. N. Kalashnikov. (2016) Transport Properties of a Rarefied Ch4?N2 Gas Mixture. Journal of Engineering Physics and Thermophysics 89:1, pages 249-259.
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Robert Hellmann, Eckard Bich, Eckhard Vogel & Velisa Vesovic. (2014) Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system. The Journal of Chemical Physics 141:22.
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Yulia N. Kalugina, Mikhail A. Buldakov & Victor N. Cherepanov. (2012) Static hyperpolarizability of the van der Waals complex CH 4 N 2 . Journal of Computational Chemistry 33:32, pages 2544-2553.
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George Firanescu, David Luckhaus, Grenfell N. Patey, Sushil K. Atreya & Ruth Signorell. (2011) The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations. Icarus 212:2, pages 779-789.
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Natalia Zvereva-Loëte, Yulia N. Kalugina, Vincent Boudon, Mikhail A. Buldakov & Victor N. Cherepanov. (2010) Dipole moment surface of the van der Waals complex CH4–N2. The Journal of Chemical Physics 133:18, pages 184302.
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Mikhail A. Buldakov, Victor N. Cherepanov, Yulia N. Kalugina, Natalia Zvereva-Loëte & Vincent Boudon. (2010) Static polarizability surfaces of the van der Waals complex CH4–N2. The Journal of Chemical Physics 132:16, pages 164304.
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Yulia N. Kalugina, Victor N. Cherepanov, Mikhail A. Buldakov, Natalia Zvereva-Loëte & Vincent Boudon. (2009) Theoretical investigation of the potential energy surface of the van der Waals complex CH4–N2. The Journal of Chemical Physics 131:13.
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D. Yamano, Y. Sakamoto, A. Yabushita, M. Kawasaki, I. Morino & G. Inoue. (2009) Buffer-gas pressure broadening for the 2ν 3 band of methane measured with continuous-wave cavity ring-down spectroscopy. Applied Physics B 97:2, pages 523-528.
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José Alfredo González-Calderón & Fernando del Río. (2009) A new combining rule for fluid mixtures. Collection of Czechoslovak Chemical Communications 74:2, pages 363-391.
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Muhammad Shadman, Saeed Yeganegi & Farhood Ziaie. (2009) Ab initio interaction potential of methane and nitrogen. Chemical Physics Letters 467:4-6, pages 237-242.
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Markus Kreitmeir, Helmut Bertagnolli, Klaus Tödheide & Alan K. Soper. (2007) Investigations on the Structure of Fluid Methane by Neutron Diffraction Experiments. Zeitschrift für Physikalische Chemie 221:6, pages 801-813.
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Chi Zhang, Zhenhao Duan & Zhigang Zhang. (2007) Molecular dynamics simulation of the CH4 and CH4–H2O systems up to 10GPa and 2573K. Geochimica et Cosmochimica Acta 71:8, pages 2036-2055.
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N. Tchouar, M. Benyettou & F. Ould Kadour. (2005) Quantum computation of the thermodynamics, structural and transport properties of Lennard–Jones liquid systems: The Feynman–Hibbs approach. Journal of Molecular Liquids 122:1-3, pages 69-73.
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Joseph M. Hayes, James C. Greer & David A. Morton-Blake. (2004) A force-field description of short-range repulsions for high density alkane molecular dynamics simulations. Journal of Computational Chemistry 25:16, pages 1953-1966.
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Michael Buser, Lothar Frommhold, Magnus Gustafsson, Massimo Moraldi, Mark H. Champagne & K. L. C. Hunt. (2004) Far-infrared absorption by collisionally interacting nitrogen and methane molecules. The Journal of Chemical Physics 121:6, pages 2617-2621.
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N. Tchouar, M. Benyettou & F. Kadour. (2003) Thermodynamic, Structural and Transport Properties of Lennard-Jones Liquid Systems. A Molecular Dynamics Simulations of Liquid Helium, Neon, Methane and Nitrogen. International Journal of Molecular Sciences 4:12, pages 595-606.
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Richard L. Rowley, Yan Yang & Tapani A. Pakkanen. (2001) Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations . The Journal of Chemical Physics 114:14, pages 6058-6067.
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H. Stassen. (1999) On the pair potential in dense fluid methane. Journal of Molecular Structure: THEOCHEM 464:1-3, pages 107-119.
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Ralph Jaquet. 1999. Potential Energy Surfaces. Potential Energy Surfaces 97 175 .
Axel Friedrich & Rolf Lustig. (1996) Thermodynamic properties of model molecules with hexagonal symmetry from statistical mechanical theory. The Journal of Chemical Physics 105:21, pages 9597-9614.
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Roland J-M Pellenq, Bernard Tavitian, Didier Espinat & Alain H. Fuchs. (1996) Grand Canonical Monte Carlo Simulations of Adsorption of Polar and Nonpolar Molecules in NaY Zeolite. Langmuir 12:20, pages 4768-4783.
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Rolf Eggenberger, Hanspeter Huber & Marc Welker. (1994) Neon in condensed phase: quantitative calculations of structural, thermodynamic and transport properties from pure theory. Chemical Physics 187:3, pages 317-327.
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