Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 4
74
Views
71
CrossRef citations to date
0
Altmetric
Original Articles

Simulation of hard triatomic and tetratomic molecules

A test of associating fluid theories

&
Pages 957-976 | Received 26 Apr 1993, Accepted 14 Jun 1993, Published online: 23 Aug 2006

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (18)

O. O. Stepanenko, A. Jamnik, J. Reščič & Y. V. Kalyuzhnyi. (2019) Thermodynamic perturbation theory for a valence-limited model of colloidal systems. Molecular Physics 117:23-24, pages 3695-3702.
Read now
Amulya K. Pervaje, Christopher C. Walker & Erik E. Santiso. (2019) Molecular simulation of polymers with a SAFT-γ Mie approach. Molecular Simulation 45:14-15, pages 1223-1241.
Read now
Julio Jover, Amparo Galindo, George Jackson, Erich A. Müller & Andrew J. Haslam. (2015) Fluid–fluid coexistence in an athermal colloid–polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation. Molecular Physics 113:17-18, pages 2608-2628.
Read now
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.
Read now
J.R. Solana. (2015) Equations of state of hard-body fluids: a new proposal. Molecular Physics 113:9-10, pages 1003-1013.
Read now
Thijs van Westen, Bernardo Oyarzún, Thijs J.H. Vlugt & Joachim Gross. (2014) An equation of state for the isotropic phase of linear, partially flexible and fully flexible tangent hard-sphere chain fluids. Molecular Physics 112:7, pages 919-928.
Read now
I. Guillén-Escamilla, E. Schöll-Paschinger & R. Castañeda-Priego. (2010) A parametrisation of the direct correlation function for the square-shoulder fluid. Molecular Physics 108:2, pages 141-150.
Read now
X. Chen, J. Cai, H. Liu & Y. Hu. (2006) Depletion interaction in colloid/polymer mixtures: application of density functional theory. Molecular Simulation 32:10-11, pages 877-885.
Read now
Soon-Chul Kim & Song Hi Lee. (2005) Weighted-density approaches for polymer structure at solid–polymer interfaces. Molecular Physics 103:14, pages 1875-1884.
Read now
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.
Read now
PETERT. CUMMINGS, GEORGE JACKSON & JOHNS. ROWLINSON. (2002) Keith E. Gubbins: A celebration of statistical mechanics. Molecular Physics 100:13, pages 2003-2016.
Read now
M.J. MAESO & J.R. SOLANA. (2001) Effective volumes of hard homonuclear nonlinear triatomic molecules. Molecular Physics 99:5, pages 371-376.
Read now
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.
Read now
D. Ghonasgi & WalterG. Chapman. (1994) Theory and simulation for associating hard chain fluids. Molecular Physics 83:1, pages 145-158.
Read now
RichardP. Sear & George Jackson. (1994) Thermodynamic perturbation theory for association into doubly bonded dimers. Molecular Physics 82:5, pages 1033-1048.
Read now
Arun Yethiraj. (1994) Monte Carlo simulation of semiflexible hard triatomic fluids. Molecular Physics 82:5, pages 957-972.
Read now
RichardP. Sear & George Jackson. (1994) Theory and computer simulation of hard-sphere site models of ring molecules. Molecular Physics 81:4, pages 801-811.
Read now
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.
Read now

Articles from other publishers (53)

Amin Haghmoradi, Deepti Ballal, Wael A. Fouad, Le Wang & Walter G. Chapman. (2021) Combination of monovalent and divalent sites on an associating species: Application to water. AIChE Journal 67:3.
Crossref
Shahin Negahban, Mohammad Kazemi, Masoud Kalantari, Birol Dindoruk & Hani Elshahawi. (2020) “Digital Fluid Physics”: Prediction of phase equilibria for several mixtures of CO2 with petroleum fluid systems. Journal of Petroleum Science and Engineering 187, pages 106752.
Crossref
Christopher C. Walker, Jan Genzer & Erik E. Santiso. (2020) Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers. The Journal of Chemical Physics 152:4.
Crossref
Joshua F. Robinson, Francesco Turci, Roland Roth & C. Patrick Royall. (2019) Many-body correlations from integral geometry. Physical Review E 100:6.
Crossref
Kesong Yu, Hongfu Zhou, Xiangdong Wang, Zhongjie Du & Jianguo Mi. (2019) From thermodynamics to kinetics: Theoretical study of CO2 dissolving in poly (lactic acid) melt. Journal of Molecular Liquids 280, pages 97-103.
Crossref
Christopher C. Walker, Jan Genzer & Erik E. Santiso. (2019) Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene). The Journal of Chemical Physics 150:3.
Crossref
Yu V Kalyuzhnyi & V Vlachy. (2018) Modeling the depletion effect caused by an addition of polymer to monoclonal antibody solutions. Journal of Physics: Condensed Matter 30:48, pages 485101.
Crossref
Carmelo Herdes, Åsmund Ervik, Andrés Mejía & Erich A. Müller. (2018) Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field. Fluid Phase Equilibria 476, pages 9-15.
Crossref
Erich A. Müller & Andrés Mejía. (2017) Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States. Langmuir 33:42, pages 11518-11529.
Crossref
Amin Haghmoradi, Le Wang & Walter G Chapman. (2016) A density functional theory for colloids with two multiple bonding associating sites. Journal of Physics: Condensed Matter 28:24, pages 244009.
Crossref
J. M. Garrido, J. Algaba, J. M. Míguez, B. Mendiboure, A. I. Moreno-Ventas Bravo, M. M. Piñeiro & F. J. Blas. (2016) On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation. The Journal of Chemical Physics 144:14.
Crossref
Bennett D. Marshall & Walter G. Chapman. 2016. Advances in Chemical Physics. Advances in Chemical Physics 1 47 .
Carmelo Herdes, Tim S. Totton & Erich A. Müller. (2015) Coarse grained force field for the molecular simulation of natural gases and condensates. Fluid Phase Equilibria 406, pages 91-100.
Crossref
Andrés Mejía, Carmelo HerdesErich A. Müller. (2014) Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation. Industrial & Engineering Chemistry Research 53:10, pages 4131-4141.
Crossref
Bennett D. Marshall & Walter G. Chapman. (2014) Thermodynamic perturbation theory for self-assembling mixtures of divalent single patch colloids. Soft Matter 10:28, pages 5168-5176.
Crossref
Lloyd L. Lee. (2013) The test-particle induced inhomogeneous direct correlation functions and extensions of Widom's theorem: Impacts on the incremental chemical potentials and high-order correlation functions. The Journal of Chemical Physics 139:15.
Crossref
Y. V. Kalyuzhnyi, B. D. Marshall, W. G. Chapman & P. T. Cummings. (2013) Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models. The Journal of Chemical Physics 139:4.
Crossref
J Solana. 2013. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids.
Bennett D. Marshall & Walter G. Chapman. (2013) A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition. The Journal of Chemical Physics 138:4.
Crossref
J. Jover, A. J. Haslam, A. Galindo, G. Jackson & E. A. Müller. (2012) Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules. The Journal of Chemical Physics 137:14.
Crossref
Bennett D. Marshall, Deepti Ballal & Walter G. Chapman. (2012) Wertheim's association theory applied to one site patchy colloids: Beyond the single bonding condition. The Journal of Chemical Physics 137:10.
Crossref
Bennett D. Marshall, Chris Emborsky, Kenneth Cox & Walter G. Chapman. (2012) Effect of Bond Rigidity and Molecular Structure on the Self-Assembly of Amphiphilic Molecules Using Second-Order Classical Density Functional Theory. The Journal of Physical Chemistry B 116:9, pages 2730-2738.
Crossref
Bennett D. Marshall & Walter G. Chapman. (2011) Higher Order Classical Density Functional Theory for Branched Chains and Rings. The Journal of Physical Chemistry B 115:50, pages 15036-15047.
Crossref
I. Guillén-Escamilla, E. Schöll-Paschinger & R. Castañeda-Priego. (2011) A modified soft-core fluid model for the direct correlation function of the square-shoulder and square-well fluids. Physica A: Statistical Mechanics and its Applications 390:21-22, pages 3637-3644.
Crossref
Ju Ho Lee, Jong Sung Lim, Hwayong Kim & Ki-Pung Yoo. (2010) Semi-empirical insertion probability for hard-spheres and hard-sphere chains. Fluid Phase Equilibria 299:1, pages 65-74.
Crossref
Xiaofei Xu & Dapeng Cao. (2010) Communication: Density-functional theory for inhomogeneous hyperbranched polymeric fluids: Polydisperse effect of degree of branching. The Journal of Chemical Physics 133:12.
Crossref
Soon-Chul Kim & Baek-Seok Seong. (2010) Adsorption of the heteronuclear AB diblock copolymers confined in the slitlike pores. The Journal of Chemical Physics 132:2.
Crossref
Marta K. Kozłowska, Bas F. Jürgens, Christian S. Schacht, Joachim Gross & Theo W. de Loos. (2009) Phase Behavior of Hyperbranched Polymer Systems: Experiments and Application of the Perturbed-Chain Polar SAFT Equation of State. The Journal of Physical Chemistry B 113:4, pages 1022-1029.
Crossref
Norman F. Carnahan & Erich A. Müller. (2006) Shape factors in equations of state : Part II. Repulsion phenomena in multicomponent chain fluids. Phys. Chem. Chem. Phys. 8:22, pages 2619-2623.
Crossref
J. Richard Elliott & Neil H. Gray. (2005) Asymptotic trends in thermodynamic perturbation theory. The Journal of Chemical Physics 123:18.
Crossref
A. Malijevský, P. Bryk & S. Sokołowski. (2005) Density functional approach for inhomogeneous star polymer fluids. Physical Review E 72:3.
Crossref
Carlos Vega, Carl McBride & Luis G. MacDowell. (2001) Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations. The Journal of Chemical Physics 115:9, pages 4203-4211.
Crossref
Felipe J. Blas & Lourdes F. Vega. (2001) Thermodynamic properties and phase equilibria of branched chain fluids using first- and second-order Wertheim’s thermodynamic perturbation theory. The Journal of Chemical Physics 115:8, pages 3906-3915.
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. (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.
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 .
Jianwen Jiang, Honglai Liu & Ying Hu. (1999) Polyelectrolyte solutions with stickiness between polyions and counterions. The Journal of Chemical Physics 110:10, pages 4952-4962.
Crossref
Yaoqi Zhou. (1998) Salt Effects on Protein Titration and Binding. The Journal of Physical Chemistry B 102:51, pages 10615-10621.
Crossref
Honglai Liu & Ying Hu. (1996) Molecular thermodynamic theory for polymer systems part II. Equation of state for chain fluids. Fluid Phase Equilibria 122:1-2, pages 75-97.
Crossref
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.
Crossref
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
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
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
Sameer D. Mehta & Kevin G. Honnell. (1996) Equations of State and Virial Coefficients for Rigid Linear Chains. The Journal of Physical Chemistry 100:24, pages 10408-10413.
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
Leo Lue & Daniel Blankschtein. (1995) Analytical solutions of the proper integral equations for interaction site fluids: Molecules composed of hard-sphere interaction sites. The Journal of Chemical Physics 103:16, pages 7086-7097.
Crossref
Erich A. Müller, Keith E. Gubbins, Dimitrios M. Tsangaris & Juan J. de Pablo. (1995) Comment on the accuracy of Wertheim’s theory of associating fluids. The Journal of Chemical Physics 103:9, pages 3868-3869.
Crossref
Jaeeon Chang & Stanley I. Sandler. (1995) The Wertheim integral equation theory with the ideal chain approximation and a dimer equation of state: Generalization to mixtures of hard-sphere chain fluids. The Journal of Chemical Physics 103:8, pages 3196-3211.
Crossref
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.
Crossref
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
S. Phan, E. Kierlik, M. L. Rosinberg, A. Yethiraj & R. Dickman. (1995) Perturbation density functional theory and Monte Carlo simulations for the structure of hard triatomic fluids in slitlike pores. The Journal of Chemical Physics 102:5, pages 2141-2150.
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.
Crossref
Christopher J. Grayce & Juan J. de Pablo. (1994) The effect of solvation on the conformation of freely jointed repulsive trimers. The Journal of Chemical Physics 101:7, pages 6013-6023.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.