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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 86, 1995 - Issue 6
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Original Articles

Equation of state for the square-well chain fluid based on the dimer version of Wertheim's perturbation theory

Frederico W. Tavares Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE, 19716, USA; Departamento de Engenharia Química, Escola de Química, Universidade Federal do Rio de Janeiro, RJ, Brazil
,
Jaeeon Chang Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE, 19716, USA
&
Stanley I. Sandler Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE, 19716, USA
Pages 1451-1471 | Received 03 Apr 1995, Accepted 12 Jul 1995, Published online: 23 Aug 2006

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B. P. Akhouri, R. Perween & J. R. Solana. (2024) Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids. Molecular Simulation 50:3, pages 236-245.
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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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Francisco Sastre, Maria Guadalupe Sotelo-Serna, Elizabeth Moreno-Hilario & Ana Laura Benavides. (2021) Helmholtz free-energy high-temperature perturbation expansion for square-well and square-shoulder potentials. Molecular Physics 119:9.
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J. R. Solana & B. P. Akhouri. (2018) The role of higher-order terms in perturbation approaches to the monomer and bonding contributions in a SAFT-type equation of state for square-well chain fluids. Molecular Physics 116:13, pages 1706-1721.
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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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YIPING TANG. (2002) A SAFT model for associating Lennard-Jones chain mixtures. Molecular Physics 100:7, pages 1033-1047.
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SOONHO KIM, JAEEON CHANG & HWAYONG KIM. (2001) Perturbation theory for the square-well dimer fluid. Molecular Physics 99:12, pages 1023-1031.
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AMPARO GALINDO LOWRI A. DAVIES ALEJANDRO GIL-VILLEGAS GEORGE JACKSON. (1998) The thermodynamics of mixtures and the corresponding mixing rules in the SAFT-VR approach for potentials of variable range. Molecular Physics 93:2, pages 241-252.
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Samad Matinifard & Hossein Nikoofard. (2022) Structural and Thermodynamic Properties of Van der Waals Fluids via a Hard-Core Sutherland Potential. Russian Journal of Physical Chemistry A 96:13, pages 2823-2828.
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Alejandro Martínez-Borquez, Víctor M. Trejos, Areli J. Hernandez-Guzman & Alejandro Gil-Villegas. (2022) Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids. Journal of Molecular Liquids 367, pages 120434.
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Ehsan Vahabzadeh Asbaghi, Mehdi Assareh & Farzaneh Nazari. (2021) An effective procedure for wax formation modeling using multi-solid approach and PC-SAFT EOS for petroleum fluids with PNA characterization. Journal of Petroleum Science and Engineering 207, pages 109103.
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B.P. Akhouri & J.R. Solana. (2021) Thermodynamic properties of hard-core attractive Yukawa fluids: Single-component monomers, binary mixtures and chains. Journal of Molecular Liquids 338, pages 116493.
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Luís Fernando Mercier Franco, Marcelo Castier & Ioannis G. Economou. (2017) Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid. The Journal of Chemical Physics 147:21.
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L. A. Padilla & A. L. Benavides. (2017) The constant force continuous molecular dynamics for potentials with multiple discontinuities. The Journal of Chemical Physics 147:3.
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Thi-Kim-Hoang Trinh, Jean-Philippe Passarello, Jean-Charles de Hemptinne, Rafael Lugo & Veronique Lachet. (2016) A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation. The Journal of Chemical Physics 144:12.
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Carlos Nieto-Draghi, Guillaume Fayet, Benoit Creton, Xavier Rozanska, Patricia Rotureau, Jean-Charles de Hemptinne, Philippe Ungerer, Bernard Rousseau & Carlo Adamo. (2015) A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews 115:24, pages 13093-13164.
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Thijs van Westen, Thijs J. H. Vlugt & Joachim Gross. (2015) On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility. The Journal of Chemical Physics 142:22.
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Hao Jiang & Hertanto Adidharma. (2014) Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions. The Journal of Chemical Physics 141:17.
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Jaeeon Chang. (2014) Supplementary graphical analysis for the multi-density expansion of associating fluids. Korean Journal of Chemical Engineering 31:3, pages 374-380.
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S. P. Hlushak, P. T. Cummings & C. McCabe. (2013) Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores. The Journal of Chemical Physics 139:23.
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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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Farzad Alavi & Farzaneh Feyzi. (2013) A new perturbed-chain equation of state for square-well chains in fluid and solid phases. The Journal of Chemical Physics 139:7.
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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.
Hervé Guérin. (2010) A new simple analytic equation of state for square-well chain fluids with variable width, 1.1<λ<2, based on perturbation theory and an analytic representation of the hard-sphere radial distribution function gHS(r). Journal of Molecular Liquids 156:2-3, pages 179-183.
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Márcio Luis Lyra Paredes, Rodrigo Azevedo dos Reis & Frederico Wanderley Tavares. (2009) Inner segment radial distribution functions at contact point for chain-like molecules. Journal of Molecular Liquids 147:3, pages 198-210.
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Jinlong Li, Haihua He, Changjun Peng, Honglai Liu & Ying Hu. (2009) A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3. Fluid Phase Equilibria 276:1, pages 57-68.
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Hui Xu, Tengfang Wang, Yongmin Huang & Ying Hu. (2008) Microphase Separation and Morphology of the Real Polymer System by Dynamic Density Functional Theory, Based on the Equation of State. Industrial & Engineering Chemistry Research 47:17, pages 6368-6373.
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Hossein Farrokhpour & Ensieh Mojtabaie. (2008) Fluids containing hard-chain molecules with attractive potential of variable range: Extension to mixtures and heteronuclear chain fluids. Chemical Physics 352:1-3, pages 157-166.
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Hossein Farrokhpour & Elham Satarinezhad. (2008) A new analytical perturbed equation of state for hard chain fluids with attractive potentials of variable range. Chemical Physics 348:1-3, pages 1-10.
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Luca F. Cameretti, Gabriele Sadowski & Jørgen M. Mollerup. (2005) Modeling of Aqueous Electrolyte Solutions with Perturbed-Chain Statistical Associated Fluid Theory. Industrial & Engineering Chemistry Research 44:9, pages 3355-3362.
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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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James A. Porter, Sergey V. Fridrikh & J. E. G. Lipson. (2003) Square-well chain fluids: The thermodynamic properties of hexamers, octamers, and hexadecamers. The Journal of Chemical Physics 119:7, pages 3883-3890.
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Shiqiang Liang, Bingjian Zhang, Shijun Han, Wenxuan Hu & Zhijun Jin. (2002) Calculating thermodynamic properties from perturbation theory. Fluid Phase Equilibria 200:2, pages 337-348.
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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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P.M. Ndiaye, C. Dariva, J.Vladimir Oliveira & F.W. Tavares. (2002) Improving the SAFT-EOS by using an effective WCA segment diameter. Fluid Phase Equilibria 194-197, pages 531-539.
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Chang‐Jun Peng, Hong‐Lai Liu & Ying Hu. (2010) Molecular thermodynamic model for associated polymers. Chinese Journal of Chemistry 19:12, pages 1165-1171.
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Hertanto Adidharma & Maciej Radosz. (2001) SAFT1 for Associating Fluids:  Alkanols. The Journal of Physical Chemistry B 105:40, pages 9822-9827.
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Xiao-Yan Wang & Y. C. Chiew. (2001) Thermodynamic and structural properties of Yukawa hard chains. The Journal of Chemical Physics 115:9, pages 4376-4386.
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Jung-Chin Tsai & Yan-Ping Chen. (2001) Development of an equation of state for the square-well chain molecules of variable well width based on a modified coordination number model. Fluid Phase Equilibria 187-188, pages 39-59.
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Ivo Nezbeda. (2001) On molecular-based equations of state: rigor versus speculations. Fluid Phase Equilibria 182:1-2, pages 3-15.
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Erich A. Müller & Keith E. Gubbins. (2001) Molecular-Based Equations of State for Associating Fluids: A Review of SAFT and Related Approaches. Industrial & Engineering Chemistry Research 40:10, pages 2193-2211.
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Mark P. Taylor, Jutta Luettmer-Strathmann & J. E. G. Lipson. (2001) Structure and phase behavior of square-well dimer fluids. The Journal of Chemical Physics 114:13, pages 5654-5662.
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Bing-Jian Zhang, Shiqiang Liang & Yinghong Lu. (2001) Calculating thermodynamic properties from perturbation theory. Fluid Phase Equilibria 180:1-2, pages 183-194.
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Márcio L.L. Paredes, Ronaldo Nobrega & Frederico W. Tavares. (2001) Square-well chain mixture: analytic equation of state and Monte Carlo simulation data. Fluid Phase Equilibria 179:1-2, pages 245-267.
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Márcio L.L. Paredes, Ronaldo Nobrega & Frederico W. Tavares. (2001) An analytic equation-of-state for mixture of square-well chain fluids of variable well width. Fluid Phase Equilibria 179:1-2, pages 231-243.
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Travis B. Peery & Glenn T. Evans. (2001) Interface profiles in a dimerizing system. The Journal of Chemical Physics 114:5, pages 2387-2394.
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Elena Mileva & Glenn T. Evans. (2000) Dimerization and solvation equilibria: The direct correlation function. The Journal of Chemical Physics 113:9, pages 3766-3771.
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Yiping Tang & Benjamin C.-Y. Lu. (2000) A study of associating Lennard–Jones chains by a new reference radial distribution function. Fluid Phase Equilibria 171:1-2, pages 27-44.
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Joachim Gross & Gabriele Sadowski. (2000) Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains. Fluid Phase Equilibria 168:2, pages 183-199.
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Min Sun Yeom, Jaeeon Chang & Hwayong Kim. (2000) Development of the semi-empirical equation of state for square-well chain fluid based on the Statistical Associating Fluid Theory (SAFT). Korean Journal of Chemical Engineering 17:1, pages 52-57.
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Ya Song Wei & Richard J. Sadus. (2004) Equations of state for the calculation of fluid‐phase equilibria. AIChE Journal 46:1, pages 169-196.
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Hertanto Adidharma & Maciej Radosz. (1999) A study of square-well statistical associating fluid theory approximations. Fluid Phase Equilibria 161:1, pages 1-20.
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Felipe J. Blas & Lourdes F. Vega. (1998) Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory. The Journal of Chemical Physics 109:17, pages 7405-7413.
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Jaeeon Chang & Hwayong Kim. (1998) Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids. Korean Journal of Chemical Engineering 15:5, pages 544-551.
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Fernando A. Escobedo. (1998) Novel pseudoensembles for simulation of multicomponent phase equilibria. The Journal of Chemical Physics 108:21, pages 8761-8772.
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Harpreet S. Gulati & Carol K. Hall. (1998) Generalized Flory equations of state for copolymers modeled as square-well chain fluids. The Journal of Chemical Physics 108:17, pages 7478-7492.
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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.
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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.
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Frederico W. Tavares, Jaeeon Chang & Stanley I. Sandler. (1997) A completely analytic equation of state for the square-well chain fluid of variable well width. Fluid Phase Equilibria 140:1-2, pages 129-143.
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Harpreet S. Gulati & Carol K. Hall. (1997) Fluids and fluid mixtures containing square-well diatomics: Equations of state and canonical molecular dynamics simulation. The Journal of Chemical Physics 107:10, pages 3930-3946.
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Robin J. Speedy. (1997) Third virial coefficients for saturated square well particles. The Journal of Chemical Physics 106:23, pages 9793-9798.
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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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Fernando A. Escobedo & Juan J. de Pablo. (1997) Pseudo-ensemble simulations and Gibbs–Duhem integrations for polymers. The Journal of Chemical Physics 106:7, pages 2911-2923.
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Amparo GalindoPaul J. WhiteheadGeorge Jackson. (1996) Predicting the High-Pressure Phase Equilibria of Water + n -Alkanes Using a Simplified SAFT Theory with Transferable Intermolecular Interaction Parameters . The Journal of Physical Chemistry 100:16, pages 6781-6792.
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