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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 91, 1997 - Issue 2
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Original Articles

Determination of the potential parameters of a site model from calculations of second virial coefficients of linear and branched alkanes

By ANTONIO PONCELA
,
ANA M. RUBIO
&
JUAN J. FREIRE
Pages 189-202 | Published online: 03 Dec 2010

Citations (19)

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Stephan Deublein, Patrick Metzler, Jadran Vrabec & Hans Hasse. (2013) Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study. Molecular Simulation 39:2, pages 109-118.
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JÉRÔME DELHOMMELLE, ANNE BOUTIN, BERNARD TAVITIAN, ALLAND. MACKIE & ALAINH. FUCHS. (1999) Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures. Molecular Physics 96:10, pages 1517-1524.
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Articles from other publishers (17)

A. E. Galashev & O. R. Rakhmanova. (2016) Computer simulation of a forced drift of lithium ions through graphene membranes. High Temperature 54:1, pages 11-19.
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Juan J. Freire, Ana M. Rubio & Carl McBride. (2015) Coarse‐Grained and Atomistic Simulations for the G  = 4 PAMAM‐EDA Dendrimer . Macromolecular Theory and Simulations 24:5, pages 432-441.
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F. Darkrim Lamari & D. Levesque. (2011) Hydrogen adsorption on functionalized graphene. Carbon 49:15, pages 5196-5200.
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Gabriela Guevara-Carrion, Hans Hasse & Jadran Vrabec. 2012. Multiscale Molecular Methods in Applied Chemistry. Multiscale Molecular Methods in Applied Chemistry 201 249 .
Amirhossein Ahmadi & Juan J. Freire. (2009) Prediction of polymer mixture compatibility by Monte Carlo simulation of intermolecular binary interactions. Polymer 50:15, pages 3871-3876.
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Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data. The Journal of Physical Chemistry B 112:40, pages 12710-12721.
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Georgia Tsolou, Vlasis G. Mavrantzas, Zoi A. Makrodimitri, Ioannis G. Economou & Rafiqul Gani. (2008) Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene. Macromolecules 41:16, pages 6228-6238.
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Sven P. K. Köhler, Stewart K. Reed, Robin E. Westacott & Kenneth G. McKendrick. (2006) Molecular Dynamics Study to Identify the Reactive Sites of a Liquid Squalane Surface. The Journal of Physical Chemistry B 110:24, pages 11717-11724.
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Ernesto Estrada. (2004) Three-Dimensional Generalized Graph Matrix, Harary Descriptors, and a Generalized Interatomic Lennard-Jones Potential. The Journal of Physical Chemistry A 108:25, pages 5468-5473.
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A Loisruangsin, S Fritzsche & S Hannongbua. (2004) Newly developed ab initio fitted potentials for molecular dynamics simulations of n-pentane in the zeolite silicalite-1. Chemical Physics Letters 390:4-6, pages 485-490.
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Uwe Hohm & Lydia Zarkova. (2004) Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2. Chemical Physics 298:1-3, pages 195-203.
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Jukka-Pekka Jalkanen, Tapani A. Pakkanen, Yan Yang & Richard L. Rowley. (2003) Interaction energy surfaces of small hydrocarbon molecules. The Journal of Chemical Physics 118:12, pages 5474-5483.
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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.
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L. G. MacDowell, C. Vega & A. López-Rodríguez. (1999) Critical properties of mixtures of alkanes from perturbation theory. The Journal of Chemical Physics 111:7, pages 3183-3191.
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A. Lopez Rodriguez, C. Vega & J. J. Freire. (1999) Determination of potential parameters for alkanes. The Journal of Chemical Physics 111:1, pages 438-439.
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Marcus G. Martin & J. Ilja Siepmann. (1999) Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes. The Journal of Physical Chemistry B 103:21, pages 4508-4517.
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L. G. MacDowell & C. Vega. (1998) Vapor–liquid equilibria of linear and branched alkanes from perturbation theory. The Journal of Chemical Physics 109:13, pages 5681-5690.
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