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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 73, 1991 - Issue 4
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Original Articles

Theory and computer simulations of heteronuclear diatomic hard-sphere molecules (hard dumbbells)

Amanda L. Archer Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
&
George Jackson Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
Pages 881-896 | Received 25 Oct 1990, Accepted 12 Dec 1990, Published online: 26 Oct 2007

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Franklin Ramos, Ana Ramos, Giuseppe Pellicane & Lloyd L. Lee. (2021) Construction of a composite-sphere model for molecules of tetrahedral symmetry. Molecular Physics 119:10.
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Simon Dufal, Thomas Lafitte, Andrew J. Haslam, Amparo Galindo, Gary N.I. Clark, Carlos Vega & George Jackson. (2015) The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids. Molecular Physics 113:9-10, pages 948-984.
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J.R. Solana. (2015) Equations of state of hard-body fluids: a new proposal. Molecular Physics 113:9-10, pages 1003-1013.
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Thomas Lafitte, Carlos Avendaño, Vasileios Papaioannou, Amparo Galindo, Claire S. Adjiman, George Jackson & Erich A. Müller. (2012) SAFT-γ force field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models of n-decylbenzene. Molecular Physics 110:11-12, pages 1189-1203.
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LARGO Lyndon, C. VEGA, L.G. MacDOWELL & J.R. SOLANA. (2002) A computer simulation study of racemic mixtures. Molecular Physics 100:15, pages 2397-2415.
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SZABOLCS VARGA & ISTVÁN SZALAI. (2000) Modified Parsons-Lee theory for fluids of linear fused hard sphere chains. Molecular Physics 98:10, pages 693-698.
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CLARE McCABE, ALEJANDRO GIL-VILLEGAS, GEORGE JACKSON & FERNANDO DEL RIO. (1999) The thermodynamics of heteronuclear molecules formed from bonded square-well (BSW) segments using the SAFT-VR approach. Molecular Physics 97:4, pages 551-558.
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J. LARGO & J.R. SOLANA. (1999) Equation of state for fused-hard-sphere fluid mixtures. Molecular Physics 96:9, pages 1367-1374.
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PAZ PADILLA, CARLOS VEGA, OREST PIZIO & ANDRIJ TROKHYMCHUK. (1998) The structure and adsorption of diatomic fluids in disordered porous media. A Monte Carlo simulation study. Molecular Physics 95:4, pages 701-712.
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SIMONC. McGROTHER, ALEJANDRO GIL-VILLEGAS & GEORGE JACKSON. (1998) The effect of dipolar interactions on the liquid crystalline phase transitions of hard spherocylinders with central longitudinal dipoles. Molecular Physics 95:3, pages 657-673.
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FELIPE J. BLAS and LOURDES F. VEGA. (1997) Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory. Molecular Physics 92:1, pages 135-150.
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M.R. Wilson. (1995) The phase behaviour of short chain molecules: a computer simulation study. Molecular Physics 85:1, pages 193-205.
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Karthik Raghavan. (1995) Molecular dynamics simulation of a needle-sphere binary mixture. Molecular Physics 84:2, pages 345-371.
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M.R. Wilson. (1994) Molecular dynamics simulation of semi-flexible mesogens. Molecular Physics 81:3, pages 675-690.
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RichardP. Sear, MichaelD. Amos & George Jackson. (1993) Bonded hard-sphere theory and computer simulations of polyatomic hard-sphere models of alkanes and their derivatives. Molecular Physics 80:4, pages 777-788.
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M.R. Wilson & M.P. Allen. (1993) Computer simulation study of liquid crystal formation in a semi-flexible system of linked hard spheres. Molecular Physics 80:2, pages 277-295.
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J. Karl Johnson & KeithE. Gubbins. (1992) Phase equilibria for associating Lennard-Jones fluids from theory and simulation. Molecular Physics 77:6, pages 1033-1053.
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M. Calleja & G. Rickayzen. (1992) The structure of a confined fluid of cylindrical ‘molecules’: simulation and theory. Molecular Physics 76:3, pages 693-708.
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MichaelD. Amos & George Jackson. (1991) BHS theory and computer simulations of linear heteronuclear triatomic hard-sphere molecules. Molecular Physics 74:1, pages 191-210.
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Articles from other publishers (49)

Tatiana Yu. Merzliakova, Yulia D. Gordievskaya & Elena Yu. Kramarenko. (2023) Conformational Behavior of a Single Dipolar Chain under Stretching Force. Macromolecules 56:21, pages 8461-8473.
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Cheng Cai, Weiqiang Tang, Chongzhi Qiao, Bo Bao, Peng Xie, Shuangliang Zhao & Honglai Liu. (2022) A reaction density functional theory study of solvent effect in the nucleophilic addition reactions in aqueous solution. Green Energy & Environment 7:4, pages 782-791.
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O. Bernard. (2021) Relationship between thermodynamic perturbation and scaled particle theories for fused dimers fluids. Condensed Matter Physics 24:3, pages 33504.
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Yu. D. Gordievskaya, Yu. A. Budkov & E. Yu. Kramarenko. (2018) An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations. Soft Matter 14:17, pages 3232-3235.
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Vasileios Papaioannou, Thomas Lafitte, Carlos Avendaño, Claire S. Adjiman, George Jackson, Erich A. Müller & Amparo Galindo. (2014) Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. The Journal of Chemical Physics 140:5.
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J Solana. 2013. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids.
V. Papaioannou, C. S. Adjiman, G. Jackson & A. Galindo. 2011. Process Systems Engineering. Process Systems Engineering 135 172 .
Clare McCabe & Amparo Galindo. 2010. Applied Thermodynamics of Fluids. Applied Thermodynamics of Fluids 215 279 .
V. Papaioannou, C. S. Adjiman, G. Jackson & A. Galindo. 2010. Process Systems Engineering. Process Systems Engineering 135 172 .
Tomáš Boublík. (2010) Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall. Collection of Czechoslovak Chemical Communications 75:3, pages 289-302.
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G. Munaò, D. Costa & C. Caccamo. (2009) Reference interaction site model investigation of homonuclear hard dumbbells under simple fluid theory closures: Comparison with Monte Carlo simulations. The Journal of Chemical Physics 130:14.
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G. Munaò, D. Costa & C. Caccamo. (2009) Thermodynamically consistent reference interaction site model theory of the tangent diatomic fluid. Chemical Physics Letters 470:4-6, pages 240-243.
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Alexandros Lymperiadis, Claire S. Adjiman, George Jackson & Amparo Galindo. (2008) A generalisation of the SAFT- group contribution method for groups comprising multiple spherical segments. Fluid Phase Equilibria 274:1-2, pages 85-104.
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Astrid S. de Wijn, Velisa Vesovic, George Jackson & J. P. Martin Trusler. (2008) A kinetic theory description of the viscosity of dense fluids consisting of chain molecules. The Journal of Chemical Physics 128:20.
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Alexandros Lymperiadis, Claire S. Adjiman, Amparo Galindo & George Jackson. (2007) A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-γ). The Journal of Chemical Physics 127:23.
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Pavan Kumar Verma, Ashutosh Tiwari & K.N. Khanna. (2006) A modified thermodynamic perturbation theory of Wertheim for heteronuclear molecules. Journal of Molecular Liquids 123:2-3, pages 56-60.
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Sofiane Tamouza, J.-Philippe Passarello, Pascal Tobaly & J.-Charles de Hemptinne. (2004) Group contribution method with SAFT EOS applied to vapor liquid equilibria of various hydrocarbon series. Fluid Phase Equilibria 222-223, pages 67-76.
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Ming-Jer Lee, Clare McCabe & Peter T. Cummings. (2004) Square-well chain molecules: a semi-empirical equation of state and Monte Carlo simulation data. Fluid Phase Equilibria 221:1-2, pages 63-72.
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J. Largo, M. J. Maeso, J. R. Solana, C. Vega & L. G. MacDowell. (2003) Bonded hard-sphere theory and computer simulation of the equation of state of linear fused–hard-sphere fluids. The Journal of Chemical Physics 119:18, pages 9633-9639.
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Ioannis G. Economou. (2001) Statistical Associating Fluid Theory:  A Successful Model for the Calculation of Thermodynamic and Phase Equilibrium Properties of Complex Fluid Mixtures. Industrial & Engineering Chemistry Research 41:5, pages 953-962.
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Erich KlausErich Klaus. 2002. Vertrauen in Unternehmensnetzwerken. Vertrauen in Unternehmensnetzwerken 69 237 .
Till Pfleiderer, Helmut Bertagnolli, Klaus Tödheide & Alan K. Soper. (2001) High pressure neutron diffraction on fluid propane and a mixture of propane and methane. The Journal of Chemical Physics 115:1, pages 331-338.
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Peter A. Gordon. (2001) Statistical Associating Fluid Theory. 1. Application toward Describing Isoparaffins. Industrial & Engineering Chemistry Research 40:13, pages 2947-2955.
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C. Barrio & J. R. Solana. (2000) Theory and computer simulation for the equation of state of additive hard-disk fluid mixtures. Physical Review E 63:1.
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Erich A. Müller & Keith E. Gubbins. 2000. Equations of State for Fluids and Fluid Mixtures. Equations of State for Fluids and Fluid Mixtures 435 477 .
Philip J. Camp, Michael P. Allen & Andrew J. Masters. (1999) Theory and computer simulation of bent-core molecules. The Journal of Chemical Physics 111:21, pages 9871-9881.
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J. Largo & J. R. Solana. (1998) Equation of state for fluid mixtures of hard spheres and linear homonuclear fused hard spheres. Physical Review E 58:2, pages 2251-2258.
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William R. Smith, Ivo Nezbeda, Martin Strnad, Bohumil Třı́ska, Stanislav Labı́k & Anatol Malijevský. (1998) Generalized thermodynamic perturbation theory for polyatomic fluid mixtures. I. Formulation and results for chemical potentials. The Journal of Chemical Physics 109:3, pages 1052-1061.
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Dave C. Williamson & George Jackson. (1998) Liquid crystalline phase behavior in systems of hard-sphere chains. The Journal of Chemical Physics 108:24, pages 10294-10302.
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Lowri A. Davies, Alejandro Gil-Villegas, George Jackson, Sofía Calero & Santiago Lago. (1998) Phase equilibria of a square-well monomer-dimer mixture: Gibbs ensemble computer simulation and statistical associating fluid theory for potentials of variable range. Physical Review E 57:2, pages 2035-2044.
Crossref
Felipe J. Blas & Lourdes F. Vega. (1998) Prediction of Binary and Ternary Diagrams Using the Statistical Associating Fluid Theory (SAFT) Equation of State. Industrial & Engineering Chemistry Research 37:2, pages 660-674.
Crossref
Jian Chen, Jiufang Lu & Yigui Li. (1997) Mixing rules for hardsphere chain mixtures and their extension to heteronuclear hardsphere polyatomic fluids and mixtures. Fluid Phase Equilibria 140:1-2, pages 37-51.
Crossref
Ho-mu Lin, Jui-Tang Chen & Ming-Jer Lee. (1996) A cubic perturbed hard-chain equation of state. Fluid Phase Equilibria 126:1, pages 29-52.
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Simon C. McGrother, Dave C. Williamson & George Jackson. (1996) A re-examination of the phase diagram of hard spherocylinders. The Journal of Chemical Physics 104:17, pages 6755-6771.
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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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M. J. Maeso & J. R. Solana. (1996) Equation of state for fluids of hard heteronuclear diatomic and symmetric triatomic molecules. The Journal of Chemical Physics 104:12, pages 4728-4735.
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Ying Hu, Honglai Liu & John M. Prausnitz. (1996) Equation of state for fluids containing chainlike molecules. The Journal of Chemical Physics 104:1, pages 396-404.
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A. L. Archer, M. D. Amos, G. Jackson & I. A. McLure. (1996) The theoretical prediction of the cricital points of alkanes, perfluoroalkanes, and their mixtures using bonded hard-sphere (BHS) theory. International Journal of Thermophysics 17:1, pages 201-211.
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Fernando A. Escobedo & Juan J. de Pablo. (1995) Chemical potential and equations of state of hard core chain molecules. The Journal of Chemical Physics 103:5, pages 1946-1956.
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Lorenza A. Costa, Yaoqi Zhou, Carol K. Hall & Sergio Carrà. (1995) Fused hard-sphere chain molecules: Comparison between Monte Carlo simulation for the bulk pressure and generalized Flory theories. The Journal of Chemical Physics 102:15, pages 6212-6223.
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Richard P. Sear & George Jackson. (1995) The gas, liquid, and solid phases of dimerizing hard spheres and hard-sphere dumbbells. The Journal of Chemical Physics 102:2, pages 939-946.
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Yang-Xin Yu, Jiu-Fang Lu, Jing-Shan Tong & Yi-Gui Li. (1994) Equation of state for hard-sphere chain molecules. Fluid Phase Equilibria 102:2, pages 159-172.
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S. Phan, E. Kierlik & M. L. Rosinberg. (1994) An equation of state for fused hard-sphere polyatomic molecules. The Journal of Chemical Physics 101:9, pages 7997-8003.
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A. C. Brańka & D. M. Heyes. (1993) Thermodynamic properties of planar square-well dumbbell fluids: Monte Carlo simulations and perturbation theory. The Journal of Chemical Physics 99:12, pages 9882-9889.
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Yu.V. Kalyuzhnyi, I.A. Protsykevytch & M.F. Holovko. (1993) Solution of the associative Percus—Yevick approximation for the n-component mixture of dimerizing hard spheres. Chemical Physics Letters 215:1-3, pages 1-4.
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N.A. Smirnova & A.I. Victorova. (1993) Molecular modeling in the search of improved equation of state. Fluid Phase Equilibria 82, pages 333-344.
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M. P. Allen, G. T. Evans, D. Frenkel & B. M. Mulder. 1993. Advances in Chemical Physics. Advances in Chemical Physics 1 166 .
Daron G. Green & George Jackson. (1992) Theory of phase equilibria and closed-loop liquid–liquid immiscibility for model aqueous solutions of associating chain molecules: Water +alkanol mixtures. The Journal of Chemical Physics 97:11, pages 8672-8691.
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Michael D. Amos & George Jackson. (1992) Bonded hard-sphere (BHS) theory for the equation of state of fused hard-sphere polyatomic molecules and their mixtures. The Journal of Chemical Physics 96:6, pages 4604-4618.
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