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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 40, 1980 - Issue 2
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Original Articles

A molecular dynamics simulation of fluid hydrogen chloride

S. Murad School of Chemical Engineering, Cornell University, Ithaca, N.Y., U.S.A.; Energy Engineering Department, University of Illinois, Chicago, 60680, U.S.A.
,
K.E. Gubbins School of Chemical Engineering, Cornell University, Ithaca, N.Y., U.S.A.
&
J.G. Powles Physics Laboratories, University of Kent, Canterbury, England
Pages 253-268 | Received 01 Nov 1979, Published online: 22 Aug 2006

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PETERT. CUMMINGS, GEORGE JACKSON & JOHNS. ROWLINSON. (2002) Keith E. Gubbins: A celebration of statistical mechanics. Molecular Physics 100:13, pages 2003-2016.
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M. Lombardero, C. Martín & E. Lomba. (1994) Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation. Molecular Physics 81:6, pages 1313-1324.
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O. Steinhauser, S. Boresch & H. Bertagnolli. (1991) Nonadditive Monte Carlo Simulation of Liquid Hydrogen Chloride Difference Algorithm and Parallel Implementation. Molecular Simulation 7:1-2, pages 71-88.
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DenisJ. Evans & Sohail Murad. (1989) Thermal conductivity in molecular fluids. Molecular Physics 68:6, pages 1219-1223.
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A.L. Kielpinski & S. Murad. (1987) The effect of molecular polarizability on the properties of fluids. Molecular Physics 61:6, pages 1563-1573.
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S. Murad, A. Papaioannou & J.G. Powles. (1985) A computer simulation for model fluid hydrogen chloride. Molecular Physics 56:2, pages 431-443.
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F. Sokolić, Y. Guissani & B. Guillot. (1985) Molecular dynamics simulations of thermodynamic and structural properties of liquid SO2 . Molecular Physics 56:2, pages 239-253.
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H.J. Böhm, C. Meissner & R. Ahlrichs. (1984) Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2 with new pair potentials. Molecular Physics 53:3, pages 651-672.
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MichaelE. Cournoyer & WilliamL. Jorgensen. (1984) An improved intermolecular potential function for simulations of liquid hydrogen fluoride. Molecular Physics 51:1, pages 119-132.
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C. Andreani, P. Morales & D. Rocca. (1983) Vibrational dephasing in liquid hydrogen chloride. Molecular Physics 48:3, pages 593-597.
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W.A.B. Evans & J.G. Powles. (1982) The computer simulation of the dielectric properties of polar liquids. The dielectric constant and relaxation of liquid hydrogen chloride. Molecular Physics 45:3, pages 695-707.
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C. Andreani, P. Morales & D. Rocca. (1981) On the dynamical properties of liquid hydrogen chloride: a light scattering experiment. Molecular Physics 44:2, pages 445-457.
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A.D.J. Haymet, MichaelD. Morse & StuartA. Rice. (1981) Structural test for intermolecular force models of crystalline HC1. Molecular Physics 43:6, pages 1451-1457.
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J.G. Powles, E.K. Osae, J.C. Dore & P. Chieux. (1981) The structure of liquid deuterium chloride by slow-neutron scattering. Molecular Physics 43:5, pages 1051-1067.
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J.G. Powles & E.J. McGrath. (1981) The second dielectric virial coefficient for hydrogen chloride. Molecular Physics 43:3, pages 641-650.
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AlanK. Soper & P.A. Egelstaff. (1981) The structure of liquid hydrogen chloride. Molecular Physics 42:2, pages 399-410.
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MichaelL. Klein & IanR. McDonald. (1981) Is hydrogen chloride an associated liquid?. Molecular Physics 42:1, pages 243-247.
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J.G. Powles, E. McGrath & K.E. Gubbins. (1980) A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions. Molecular Physics 40:1, pages 179-192.
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Articles from other publishers (28)

G. Guevara-Carrion, J. Vrabec & H. Hasse. (2012) On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation. Fluid Phase Equilibria 316, pages 46-54.
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C. Toubin, S. Picaud, P. N. M. Hoang, C. Girardet, B. Demirdjian, D. Ferry & J. Suzanne. (2002) Structure and dynamics of ice Ih films upon HCl adsorption between 190 and 270 K. II. Molecular dynamics simulations. The Journal of Chemical Physics 116:12, pages 5150.
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G. Chatzis, M. Chalaris & J. Samios. (1998) Structural and dynamical properties of HCl dissolved in CCl4. A molecular dynamics study. Chemical Physics 228:1-3, pages 241-253.
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Tatsuhiro Yogi. (1997) Structure and Properties of Diatomic Liquid HCl. Journal of the Physical Society of Japan 66:3, pages 641-648.
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M. Lombardero, C. Martín, E. Lomba & F. Lado. (1996) Monte Carlo simulation and reference hypernetted chain equation results for structural, thermodynamic, and dielectric properties of polar heteronuclear diatomic fluids. The Journal of Chemical Physics 104:17, pages 6710-6718.
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G. Strauβ, A. Bassen, H. Zweier, H. Bertagnolli, K. Tödheide, A. K. Soper & J. Turner. (1996) High-pressure neutron diffraction on fluid methane. Physical Review E 53:4, pages 3505-3517.
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D. Gutwerk, T. Bausenwein & H. Bertagnolli. (2010) The determination of Lennard‐Jones potential parameters of fluid hydrogenchloride by RISM calculations over a broad range of densities. Berichte der Bunsengesellschaft für physikalische Chemie 98:7, pages 920-926.
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C. Martín, E. Lomba, M. Lombardero, F. Lado & J. S. Ho/ye. (1994) Integral equation and simulation studies of a realistic model for liquid hydrogen chloride. The Journal of Chemical Physics 100:2, pages 1599-1605.
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C. Andreani, M. Nardone, F. P. Ricci & A. K. Soper. (1992) Neutron-diffraction study of liquid hydrogen iodide. Physical Review A 46:8, pages 4709-4716.
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J.-P. Bouanich. (1992) Site-site Lennard-Jones potential parameters for N2, O2, H2, CO and CO2. Journal of Quantitative Spectroscopy and Radiative Transfer 47:4, pages 243-250.
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C Andreani, J C Dore & F P Ricci. (1991) Structural characterization of diatomic fluids by diffraction studies. Reports on Progress in Physics 54:5, pages 731-788.
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T. Bausenwein, H. Bertagnolli, K. Tödheide & P. Chieux. (2010) Determination of the Structure of Fluid Deuterium Chloride by Neutron Diffraction at High Pressure. Berichte der Bunsengesellschaft für physikalische Chemie 95:5, pages 577-584.
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Enrique Lomba, A Fernández, C Martín & M Lombardero. (1991) A MC Study of the Influence of Electrostatic Interactions on the Orientational Structure of Heteronuclear Fluids. Physica Scripta T38, pages 79-83.
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O. Steinhauser, S. Boresch & H. Bertagnolli. (1990) The effect of density variation on the structure of liquid hydrogen chloride. A Monte Carlo study. The Journal of Chemical Physics 93:4, pages 2357-2363.
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G.Y. Liu, P. Rowntree, G. Scoles & J. Xu. (1989) Low energy helium atom scattering from HCl monolayers physisorbed on graphite. Surface Science 224:1-3, pages 43-59.
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K.A. Mansour & S. Murad. (1987) A computer simulation study of fluid ammonia. Fluid Phase Equilibria 37, pages 305-325.
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D. Levesque, J. J. Weis & J. P. Hansen. 1987. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
A. L. Kielpinski, K. Mansour & S. Murad. (1986) Equilibrium and nonequilibrium computer simulation studies of polar fluids and nonpolar mixtures. International Journal of Thermophysics 7:2, pages 421-430.
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J. P. Houdeau, C. Boulet & D. Robert. (1985) A theoretical and experimental study of the infrared line shape from resonance to the wings for uncoupled lines. The Journal of Chemical Physics 82:4, pages 1661-1673.
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. (1997) Computer Simulation study of polar liquids: static and dynamic properties. Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences 394:1806, pages 137-160.
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D. J. Tildesley. 1984. Molecular Liquids. Molecular Liquids 519 560 .
D. Levesque, J. J. Weis & J. P. Hansen. 1984. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
D. Levesque, J.‐J. Weis & David W. Oxtoby. (1983) A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl. The Journal of Chemical Physics 79:2, pages 917-925.
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Chr. Votava, R. Ahlrichs & A. Geiger. (1983) The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid. The Journal of Chemical Physics 78:11, pages 6841-6848.
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J. G. Powles & M. Wojcik. (1983) The hydrogen chloride dimer energy from the second virial coefficient. The Journal of Chemical Physics 78:8, pages 5277-5278.
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C.G. Gray, K.E. Gubbins, S. Murad & K.S. Shing. (1983) The effect of non-axial quadrupole forces on liquid properties. Chemical Physics Letters 95:6, pages 541-543.
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A. Bellemans. (1982) Computer simulation of molecular liquids. Advances in Molecular Relaxation and Interaction Processes 24:2, pages 107-114.
Crossref
S. M. Thompson, K. E. Gubbins & J. M. Haile. (1981) Orientational structure at a vapor–liquid interface: Effect of electrostatic forces. The Journal of Chemical Physics 75:3, pages 1325-1332.
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