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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 59, 1986 - Issue 4
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Original Articles

Background correlation functions in the hard sphere systems

Tomáˇs Boublík Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02, Prague, Czechoslovakia
Pages 775-793 | Received 30 Apr 1986, Accepted 10 Jun 1986, Published online: 22 Aug 2006

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Fernando del Río, Luis D. Vargas, Gustavo A. Chapela & Orlando Guzmán. (2022) Thermodynamic perturbation theory of square-well dimers of variable width. Molecular Physics 120:17.
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Andrij Trokhymchuk, Andrew J. Schultz & David A. Kofke. (2019) Alternative ensemble averages in molecular dynamics simulation of hard spheres. Molecular Physics 117:23-24, pages 3734-3753.
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César Serna & Alejandro Gil-Villegas. (2016) Molecular thermodynamics of quantum square-well fluids using a path-integral perturbation theory. Molecular Physics 114:18, pages 2700-2716.
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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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Tomáš Boublík. (2006) Hard-sphere radial distribution function from the residual chemical potential. Molecular Physics 104:22-24, pages 3425-3433.
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Aleksandra Dominik, Pallav Jain & Walter G. Chapman . (2005) Modified thermodynamic perturbation theory for fused–sphere dimer fluids. Molecular Physics 103:10, pages 1387-1394.
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J.M. BOMONT & J.L. BRETONNET. (2003) A new approximate bridge function for pure fluids. Molecular Physics 101:22, pages 3249-3261.
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PATRICE PARICAUD, AMPARO GALINDO & GEORGE JACKSON. (2003) Understanding liquid-liquid immiscibility and LCST behaviour in polymer solutions with a Wertheim TPT1 description. Molecular Physics 101:16, pages 2575-2600.
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DAVID A. KOFKE & PETER T. CUMMINGS. (1997) Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation. Molecular Physics 92:6, pages 973-996.
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By PHILIP J. CAMP. (1997) RESEARCH NOTE On the helical twisting power of chiral dopants in liquid crystals. Molecular Physics 91:2, pages 381-384.
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By TOMAS BOUBLIK. (1997) RESEARCH NOTE Radial distribution functions of hard sphere mixtures. Molecular Physics 91:1, pages 161-164.
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By TOMAS BOUBLIK. (1997) Phase equilibria of systems considered in supercritical fluid extraction determined from perturbation theory. Molecular Physics 90:4, pages 585-592.
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W.R. Smith, S. Labík, A. Malijevský & J. Šedlbauer. (1994) A new geometrically based integral equation hierarchy for hard-sphere systems. Molecular Physics 83:6, pages 1223-1231.
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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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W.R. Smith & S. Labík. (1993) Two new exact criteria for hard-sphere mixtures. Molecular Physics 80:6, pages 1561-1564.
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O. Bernard. (2023) Association in electrolyte solution: Implementing inner sphere ion pairing into the mean spherical approximation. Journal of Molecular Liquids 390, pages 123023.
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Vegard G. Jervell & Øivind Wilhelmsen. (2023) Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities. The Journal of Chemical Physics 158:22.
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Rafail V. Abramov. (2022) Creation of turbulence in polyatomic gas flow via an intermolecular potential. Physical Review Fluids 7:5.
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Thijs van Westen & Joachim Gross. (2021) Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv -theory . The Journal of Chemical Physics 155:24.
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Rafail V. Abramov. (2021) Macroscopic turbulent flow via hard sphere potential. AIP Advances 11:8.
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Thijs van Westen & Joachim Gross. (2021) Accurate first-order perturbation theory for fluids: uf -theory . The Journal of Chemical Physics 154:4.
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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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Andrew J. Haslam, Alfonso González-Pérez, Silvia Di Lecce, Siti H. Khalit, Felipe A. Perdomo, Spiros Kournopoulos, Maximilian Kohns, Tom Lindeboom, Malak Wehbe, Sara Febra, George Jackson, Claire S. Adjiman & Amparo Galindo. (2020) Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures. Journal of Chemical & Engineering Data 65:12, pages 5862-5890.
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Giuseppe Graziano. (2020) Shape effect on non-covalent dimer stability using classic scaled particle theory. Chemical Physics Letters 743, pages 137176.
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César Serna, Sergio Contreras & Alejandro Gil-Villegas. (2019) The radial and background distribution functions of Quantum Hard Spheres. Journal of Molecular Liquids 279, pages 88-93.
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Yu. Kalyuzhnyi, J. Škvára & I. Nezbeda. (2019) Analytic results for the three- and four-particle correlation functions of the fluid of hard disks. The Journal of Chemical Physics 150:3.
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Muhammad S. Waseem & Nayef M. Alsaifi. (2018) Prediction of vapor-liquid-hydrate equilibrium conditions for single and mixed guest hydrates with the SAFT-VR Mie EOS. The Journal of Chemical Thermodynamics 117, pages 223-235.
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Y. Kalyuzhnyi & A. Jamnik. (2017) Shielded attractive shell model of polymerizing hard spheres of different size. Resummed thermodynamic perturbation theory and computer simulation. Journal of Molecular Liquids 228, pages 133-142.
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J Reščič, Y V Kalyuzhnyi & P T Cummings. (2016) Shielded attractive shell model again: resummed thermodynamic perturbation theory for central force potential. Journal of Physics: Condensed Matter 28:41, pages 414011.
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Y.T. Florence Chow, Daniel K. Eriksen, Amparo Galindo, Andrew J. Haslam, George Jackson, Geoffrey C. Maitland & J.P. Martin Trusler. (2016) Interfacial tensions of systems comprising water, carbon dioxide and diluent gases at high pressures: Experimental measurements and modelling with SAFT-VR Mie and square-gradient theory. Fluid Phase Equilibria 407, pages 159-176.
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Hervé Guérin. (2015) Unified SAFT-VR theory for simple and chain fluids formed of square-well, triangular-well, Sutherland and Mie segments. Journal of Molecular Liquids 203, pages 187-197.
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Simon Dufal, Vasileios Papaioannou, Majid Sadeqzadeh, Thomas Pogiatzis, Alexandros Chremos, Claire S. Adjiman, George Jackson & Amparo Galindo. (2014) Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-γ Mie Group-Contribution Equation of State. Journal of Chemical & Engineering Data 59:10, pages 3272-3288.
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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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Thomas Lafitte, Anastasia Apostolakou, Carlos Avendaño, Amparo Galindo, Claire S. Adjiman, Erich A. Müller & George Jackson. (2013) Accurate statistical associating fluid theory for chain molecules formed from Mie segments. The Journal of Chemical Physics 139:15.
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Carlos Avendaño, Thomas Lafitte, Claire S. Adjiman, Amparo Galindo, Erich A. Müller & George Jackson. (2013) SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes. The Journal of Physical Chemistry B 117:9, pages 2717-2733.
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J. Janeček. (2013) Influence of the Periodic Boundary Conditions on the Fluid Structure and on the Thermodynamic Properties Computed from the Molecular Simulations. Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles 68:2, pages 271-279.
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Carlos AvendañoThomas LafitteAmparo GalindoClaire S. AdjimanGeorge JacksonErich A. Müller. (2011) SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide. The Journal of Physical Chemistry B 115:38, pages 11154-11169.
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Tomáš Boublík. (2010) Hard spheres in tubes: Density profile from a simple analytical method. Journal of Molecular Liquids 155:1, pages 37-41.
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F. Paragand, F. Feyzi & B. Behzadi. (2010) Application of the SAFT-VR equation of state to vapor–liquid equilibrium calculations for pure components and binary mixtures using the Sutherland potential. Fluid Phase Equilibria 290:1-2, pages 181-194.
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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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J. R. Solana. (2008) Thermodynamic properties of double square-well fluids: Computer simulations and theory. The Journal of Chemical Physics 129:24.
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Tomáš Boublík. (2008) Distribution Functions in Systems of Hard Dumbbells and Linear Hard Triatomics near a Hard Wall. The Journal of Physical Chemistry B 112:48, pages 15391-15397.
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F.F. Betancourt-Cárdenas, L.A. Galicia-Luna & S.I. Sandler. (2008) Equation of state for the Lennard–Jones fluid based on the perturbation theory. Fluid Phase Equilibria 264:1-2, pages 174-183.
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Tomáš Boublík. (2008) Radial Distribution Function in the Hard Sphere Mixtures. Collection of Czechoslovak Chemical Communications 73:3, pages 388-400.
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Prateek P. Shah & Christopher J. Roberts. (2008) Solvation in Mixed Aqueous Solvents from a Thermodynamic Cycle Approach. The Journal of Physical Chemistry B 112:4, pages 1049-1052.
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Tomáš Boublík. (2007) Structure of Hard Spheres near a Hard Wall and in a Pore from the Residual Chemical Potential. The Journal of Physical Chemistry C 111:43, pages 15505-15512.
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D. Scott Wilson & Lloyd L. Lee. (2005) Chemical potentials and phase equilibria of Lennard-Jones mixtures: A self-consistent integral equation approach. The Journal of Chemical Physics 123:4.
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Dor Ben-Amotz & George Stell. (2003) Analytical implementation and critical tests of fluid thermodynamic perturbation theory. The Journal of Chemical Physics 119:20, pages 10777-10788.
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Patrice Paricaud, Szabolcs Varga & George Jackson. (2003) Study of the demixing transition in model athermal mixtures of colloids and flexible self-excluding polymers using the thermodynamic perturbation theory of Wertheim. The Journal of Chemical Physics 118:18, pages 8525-8536.
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Paula R. Davis-SearlesAleister J. SaundersDorothy A. ErieDonald J. WinzorGary J. Pielak. (2001) Interpreting the Effects of Small Uncharged Solutes on Protein-Folding Equilibria. Annual Review of Biophysics and Biomolecular Structure 30:1, pages 271-306.
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Lloyd L. Lee & Anatol Malijevsky. (2001) Structures and properties of hard sphere mixtures based on a self-consistent integral equation. The Journal of Chemical Physics 114:16, pages 7109-7117.
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J. M. Bomont & J. L. Bretonnet. (2001) Renormalization of the indirect correlation function to extract the bridge function of simple fluids. The Journal of Chemical Physics 114:9, pages 4141-4148.
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Tomáš Boublík. 2000. Equations of State for Fluids and Fluid Mixtures. Equations of State for Fluids and Fluid Mixtures 127 168 .
Byoung Jip Yoon, Kyoung K. Baeck & Sang Il Jeon. (1999) Calculation of the chemical potentials of hard-sphere solutes solvated in hard-sphere solvents using the radial free-space distribution function. Chemical Physics Letters 301:5-6, pages 481-486.
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Milan Šindelka & Tomáš Boublı́k. (1998) Simulations in ternary hard sphere mixtures. Fluid Phase Equilibria 143:1-2, pages 13-27.
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Lloyd L. Lee. (1997) The potential distribution-based closures to the integral equations for liquid structure: The Lennard-Jones fluid. The Journal of Chemical Physics 107:18, pages 7360-7370.
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Dor Ben-Amotz, Argyroula Stamatopoulou & B. J. Yoon. (1997) Three-body distribution functions in hard sphere fluids. Comparison of excluded-volume-anisotropy model predictions and Monte Carlo simulation. The Journal of Chemical Physics 107:17, pages 6831-6838.
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Dor Ben-Amotz. (1997) Excluded volume anisotropy and two-cavity distribution functions in hard sphere fluids. The Journal of Chemical Physics 106:13, pages 5631-5637.
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Alejandro Gil-Villegas, Amparo Galindo, Paul J. Whitehead, Stuart J. Mills, George Jackson & Andrew N. Burgess. (1997) Statistical associating fluid theory for chain molecules with attractive potentials of variable range. The Journal of Chemical Physics 106:10, pages 4168-4186.
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Argyroula Stamatopoulou & Dor Ben-Amotz. (1997) Chemical potentials of hard polyatomic solutes in hard sphere fluids. The Journal of Chemical Physics 106:3, pages 1181-1186.
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Alejandro Gil-Villegas, Fernando del Río & Ana Laura Benavides. (1996) Deviations from corresponding-states behavior in the vapor-liquid equilibrium of the square-well fluid. Fluid Phase Equilibria 119:1-2, pages 97-112.
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Lloyd L. Lee. (1995) A potential distribution approach to fused heterochain molecules. I. Mixtures of hard dumbbells and spheres. The Journal of Chemical Physics 103:10, pages 4221-4233.
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