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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 4
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Original Articles

Bonded hard-sphere theory and computer simulations of polyatomic hard-sphere models of alkanes and their derivatives

Richard P. Sear Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, England
,
Michael D. Amos Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, England
&
George Jackson Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, England
Pages 777-788 | Received 25 Mar 1993, Accepted 13 May 1993, Published online: 23 Aug 2006

Citations (27)

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Read on this site (11)

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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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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Yun Peng, Honggang Zhao & Clare Mccabe. (2006) On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range. Molecular Physics 104:4, pages 571-586.
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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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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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H. BERTAGNOLLI, I. WALDNER, K. TODHEIDE & H. FISCHER. (1998) Neutron diffraction experiments on ethane under high pressure. Molecular Physics 94:2, pages 325-333.
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K. P. SHUKLA W. G. CHAPMAN. (1998) A two-fluid theory for chain fluid mixtures from thermodynamic perturbation theory. Molecular Physics 93:2, pages 287-293.
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K. P. SHUKLA & W. G. CHAPMAN. (1997) SAFT equation of state for fluid mixtures of hard chain copolymers. Molecular Physics 91:6, pages 1075-1082.
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CARLOS VEGA & LUISG. MACDOWELL. (1996) Understanding the critical properties of chain molecules. Molecular Physics 88:6, pages 1575-1602.
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RichardP. Sear & George Jackson. (1996) The ring integral in a thermodynamic perturbation theory for association. Molecular Physics 87:2, pages 517-521.
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RichardP. Sear & George Jackson. (1994) Theory and computer simulation of hard-sphere site models of ring molecules. Molecular Physics 81:4, pages 801-811.
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Articles from other publishers (16)

Alexandros Chremos, Esther Forte, Vasileios Papaioannou, Amparo Galindo, George Jackson & Claire S. Adjiman. (2016) Modelling the phase and chemical equilibria of aqueous solutions of alkanolamines and carbon dioxide using the SAFT-γ SW group contribution approach. Fluid Phase Equilibria 407, pages 280-297.
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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.
Crossref
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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Stephen D. Bond & Benedict J. Leimkuhler. (2008) Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints. SIAM Journal on Scientific Computing 30:1, pages 134-147.
Crossref
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.
Crossref
Guy J. Gloor, George Jackson, F. J. Blas, E. Martín del Río & E. de Miguel. (2007) Prediction of the Vapor−Liquid Interfacial Tension of Nonassociating and Associating Fluids with the SAFT-VR Density Functional Theory. The Journal of Physical Chemistry C 111:43, pages 15513-15522.
Crossref
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.
Crossref
Guy J. Gloor, George Jackson, Felipe J. Blas, Elvira Martı́n del Rı́o & Enrique de Miguel. (2004) An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range. The Journal of Chemical Physics 121:24, pages 12740-12759.
Crossref
Luis G. MacDowell, Carlos Vega & Eduardo Sanz. (2001) Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations. The Journal of Chemical Physics 115:13, pages 6220-6235.
Crossref
Peter A. Gordon. (2001) Statistical Associating Fluid Theory. 1. Application toward Describing Isoparaffins. Industrial & Engineering Chemistry Research 40:13, pages 2947-2955.
Crossref
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 .
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
G. T. Evans. (1996) The nematic transition of bendable ellipsoids. The Journal of Chemical Physics 104:17, pages 6654-6658.
Crossref
C. Vega, L. G. MacDowell & P. Padilla. (1996) Equation of state for hard n -alkane models: Long chains . The Journal of Chemical Physics 104:2, pages 701-713.
Crossref
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.
Crossref

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