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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 1
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Original Articles

Theory and simulation for associating chain fluids

D. Ghonasgi Department of Chemical Engineering, Rice University, Houston, Texas, 77251, USA
&
Walter G. Chapman Department of Chemical Engineering, Rice University, Houston, Texas, 77251, USA
Pages 161-176 | Received 12 Sep 1992, Accepted 20 Jan 1993, Published online: 23 Aug 2006

Citations (53)

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Read on this site (14)

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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Amin Haghmoradi, Le Wang & Walter G. Chapman. (2016) A new equation of state for associating Lennard–Jones fluids with two sites: small bond angle. Molecular Physics 114:16-17, pages 2548-2557.
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Alejandro J. García-Cuéllar & Walter G. Chapman. (2011) Theory and simulation for associating cyclic molecules. Molecular Physics 109:14, pages 1813-1820.
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FELIPEJ. BLAS. (2002) Excess thermodynamic properties of chainlike mixtures. II. Self-associating systems: predictions from soft-SAFT and molecular simulation. Molecular Physics 100:14, pages 2221-2240.
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FELIPEJ. BLAS, ELVIRA MARTÍN DEL RÍO, ENRIQUE DE MIGUEL & GEORGE JACKSON. (2001) An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach. Molecular Physics 99:22, pages 1851-1865.
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A. GIL-VILLEGAS, A. GALINDO & G. JACKSON. (2001) A statistical associating fluid theory for electrolyte solutions (SAFT-VRE). Molecular Physics 99:6, pages 531-546.
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N. VON SOLMS & Y.C. CHIEW. (1999) Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation. Molecular Physics 97:9, pages 997-1008.
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ALEJANDROJ. GARCÍA-CUÉLLAR & WALTERG. CHAPMAN. (1999) Solvent effects on model telechelic polymers. Molecular Physics 96:7, pages 1063-1074.
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A. HUERTA, YU. DUDA, O. PIZIO & D. WASAN. (1999) A two-dimensional model associating fluid with spherically symmetric intracore square-well shell. Integral equations and Monte Carlo simulation study. Molecular Physics 96:5, pages 795-804.
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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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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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ErichA. Müller, LourdesF. Vega & KeithE. Gubbins. (1994) Theory and simulation of associating fluids: Lennard-Jones chains with association sites. Molecular Physics 83:6, pages 1209-1222.
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D. Ghonasgi & WalterG. Chapman. (1994) Theory and simulation for associating hard chain fluids. Molecular Physics 83:1, pages 145-158.
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RichardP. Sear & George Jackson. (1994) Thermodynamic perturbation theory for association into doubly bonded dimers. Molecular Physics 82:5, pages 1033-1048.
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Articles from other publishers (39)

Carl T. Lira, J. Richard Elliott, Sumnesh Gupta & Walter G. Chapman. (2022) Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice. Industrial & Engineering Chemistry Research 61:42, pages 15678-15713.
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Simon Stephan, Jens Staubach & Hans Hasse. (2020) Review and comparison of equations of state for the Lennard-Jones fluid. Fluid Phase Equilibria 523, pages 112772.
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Bennett D. Marshall & Walter G. Chapman. 2016. Advances in Chemical Physics. Advances in Chemical Physics 1 47 .
Monir Hosseini Anvari, Gholamreza Pazuki, Saeed Seyfi Kakhki & Babak Bonakdarpour. (2013) Application of the SAFT-VR equation of state in estimation of physiochemical properties of amino acid solutions. Journal of Molecular Liquids 184, pages 24-32.
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Hye Min Kim, Andrew J. Schultz & David A. Kofke. (2012) Virial Equation of State of Water Based on Wertheim’s Association Theory. The Journal of Physical Chemistry B 116:48, pages 14078-14088.
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Zhengzheng Feng, Adam Bymaster, Chris Emborsky, Deepti Ballal, Bennett Marshall, Kai Gong, Alejandro Garcia, Kenneth R. Cox & Walter G. Chapman. (2011) Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory. Journal of Statistical Physics 145:2, pages 467-480.
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Honglai Liu, Hui Xu, Houyang Chen, Changjun Peng & Ying Hu. 2009. Molecular Thermodynamics of Complex Systems. Molecular Thermodynamics of Complex Systems 109 142 .
Chul Soo Lee, Jeong Won Kang, Ju Ho Lee & Ki-Pung Yoo. (2008) Hydrogen-bonding athermal lattice chains compared with associating hard-sphere chains. Fluid Phase Equilibria 265:1-2, pages 215-222.
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Honglai Liu, Hui Xu, Houyang Chen, Changjun Peng & Ying Hu. 2008.
María Carolina dos Ramos & Felipe J. Blas. (2005) Examination of the Excess Thermodynamic Properties of n -Alkane Binary Mixtures:  A Molecular Approach . The Journal of Physical Chemistry B 109:24, pages 12145-12153.
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Walter G Chapman, Sharon G Sauer, David Ting & Auleen Ghosh. (2004) Phase behavior applications of SAFT based equations of state—from associating fluids to polydisperse, polar copolymers. Fluid Phase Equilibria 217:2, pages 137-143.
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Sandeep Tripathi & Walter G. Chapman. (2003) A density functional approach to chemical reaction equilibria in confined systems: Application to dimerization. The Journal of Chemical Physics 118:17, pages 7993-8003.
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Amparo Galindo & Felipe J. Blas. (2002) Theoretical Examination of the Global Fluid Phase Behavior and Critical Phenomena in Carbon Dioxide + n -Alkane Binary Mixtures . The Journal of Physical Chemistry B 106:17, pages 4503-4515.
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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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Patrice Paricaud, Amparo Galindo & George Jackson. (2002) Recent advances in the use of the SAFT approach in describing electrolytes, interfaces, liquid crystals and polymers. Fluid Phase Equilibria 194-197, pages 87-96.
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Prasanna K. Jog & Walter G. Chapman. (2001) An Algorithm for Calculation of Phase Equilibria in Polydisperse Polymer Solutions Using the SAFT Equation of State. Macromolecules 35:3, pages 1002-1011.
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Clare McCabeAmparo GalindoM. Nieves García-LisbonaGeorge Jackson. (2001) Examining the Adsorption (Vapor−Liquid Equilibria) of Short-Chain Hydrocarbons in Low-Density Polyethylene with the SAFT-VR Approach. Industrial & Engineering Chemistry Research 40:17, pages 3835-3842.
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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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Felipe J. Blas. (2000) Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft −SAFT Equation of State and Molecular Simulation . The Journal of Physical Chemistry B 104:39, pages 9239-9248.
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 .
Krzysztof Stepniak, Andrzej Patrykiejew, Zofia Sokołowska & Stefan Sokołowski. (1999) Capillary Condensation of Associating Fluids in Slit-Like Pores: A Density Functional Theory. Journal of Colloid and Interface Science 214:1, pages 91-100.
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Donald P. ViscoJr.Jr. & David A. Kofke. (1999) Modeling the Monte Carlo simulation of associating fluids. The Journal of Chemical Physics 110:12, pages 5493-5502.
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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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Honglai Liu & Ying Hu. (1998) Equation of state for polymer systems. Fluid Phase Equilibria 150-151, pages 667-677.
Crossref
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
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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N. A. Busch, M. S. Wertheim & M. L. Yarmush. (1996) Monte Carlo simulation of n -member associating fluids: Application to antigen–antibody systems . The Journal of Chemical Physics 104:11, pages 3962-3975.
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Ioannis G. Economou & Marc D. Donohue. (1996) Equations of state for hydrogen bonding systems. Fluid Phase Equilibria 116:1-2, pages 518-529.
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Alejandro Garcia-Cuellar, Dhananjay Ghonasgi & Walter G. Chapman. (1996) Competition between intermolecular and intramolecular association in polyatomic molecules: Theory and simulation. Fluid Phase Equilibria 116:1-2, pages 275-281.
Crossref
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.
Crossref
Jin-Xing Liu & J. Richard Elliott. (1996) Screening Effects on Hydrogen Bonding in Chain Molecular Fluids:  Thermodynamics and Kinetics. Industrial & Engineering Chemistry Research 35:7, pages 2369-2377.
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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.
Crossref
D. Ghonasgi, V. Perez & W. G. Chapman. (1995) Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids. International Journal of Thermophysics 16:3, pages 715-722.
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E. A. M�ller, L. F. Vega & K. E. Gubbin. (1995) Molecular simulation and theory of associating chain molecules. International Journal of Thermophysics 16:3, pages 705-713.
Crossref
Dhananjay Ghonasgi & Walter G. Chapman. (1995) Competition between intermolecular and intramolecular association in flexible hard chain molecules. The Journal of Chemical Physics 102:6, pages 2585-2592.
Crossref
Dhananjay Ghonasgi, Victor Perez & Walter G. Chapman. (1994) Intramolecular association in flexible hard chain molecules. The Journal of Chemical Physics 101:8, pages 6880-6887.
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Xiao-Jian Li & Yee C. Chiew. (1994) Monte Carlo simulation of Lennard-Jones chains. The Journal of Chemical Physics 101:3, pages 2522-2531.
Crossref
D. Ghonasgi & Walter G. Chapman. (2004) Prediction of the properties of model polymer solutions and blends. AIChE Journal 40:5, pages 878-887.
Crossref

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