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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 2
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Original Articles

Development of a force field for molecular simulation of the phase equilibria of perfluoromethylpropyl ether

H.-C. LI Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6224, USA
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C. MCCABEL Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6224, USA
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S. T. CUI Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6224, USA
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P. T. CUMMINGS Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6224, USA; Departments of Chemical Engineering, Chemistry, and Computer Science, University of Tennessee, Knoxville, TN, 37996-2200, USA
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H. D. COCHRAN Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6224, USA
Pages 265-272 | Received 03 May 2001, Accepted 24 Jul 2001, Published online: 23 Nov 2009

Citations (16)

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B. Jiang, J.M. Kim, D.J. Keffer & B.J. Edwards. (2008) Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation. Molecular Simulation 34:2, pages 231-242.
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B. Jiang, N. J. Crawford, D. J. Keffer, B. J. Edwards & J. L. Adcock. (2007) Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment. Molecular Simulation 33:9-10, pages 871-878.
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H.-C. LI, C. MCCABE, S.T. CUI, P.T. CUMMINGS & H.D. COCHRAN. (2003) On the development of a general force field for the molecular simulation of perfluoroethers. Molecular Physics 101:14, pages 2157-2169.
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Articles from other publishers (13)

Ali Aminian & Václav Vinš. (2023) Molecular simulations of transport properties of polar hydrofluoroethers: Force field development, fractional Stokes-Einstein and free volume relations. Journal of Molecular Liquids 389, pages 122847.
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Jana E. Black, Gonçalo M. C. Silva, Christoph Klein, Christopher R. Iacovella, Pedro Morgado, Luís F. G. Martins, Eduardo J. M. Filipe & Clare McCabe. (2017) Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities. The Journal of Physical Chemistry B 121:27, pages 6588-6600.
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Shengting Cui & Stephen J. Paddison. (2015) A Molecular Dynamics Study of the Effects of V 2+ and V 3+ on the Local Structure of Hydrated Nafion . The Journal of Physical Chemistry C 119:23, pages 12848-12855.
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Ming-Tsung Lee, Aleksey Vishnyakov, Gennady Yu. Gor & Alexander V. Neimark. (2012) Interactions of Sarin with Polyelectrolyte Membranes: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B 117:1, pages 365-372.
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Xiaobo Ji, Liuming Yan & Wencong Lu. (2008) New torsion potential expression for molecules without rotational symmetry. The Journal of Chemical Physics 128:22.
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Bangwu Jiang, David J. Keffer & Brian J. Edwards. (2008) A Quantum Mechanical Study of the Decomposition of CF 3 OCF 3 and CF 3 CF 2 OCF 2 CF 3 in the Presence of AlF 3 . The Journal of Physical Chemistry A 112:12, pages 2604-2609.
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Bangwu Jiang, David J. Keffer & Brian J. Edwards. (2006) Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation. Journal of Fluorine Chemistry 127:6, pages 787-795.
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Shingo Urata, Jun Irisawa, Akira Takada, Wataru Shinoda, Seiji Tsuzuki & Masuhiro Mikami. (2005) Molecular Dynamics Study of the Methanol Effect on the Membrane Morphology of Perfluorosulfonic Ionomers. The Journal of Physical Chemistry B 109:36, pages 17274-17280.
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Shingo Urata, Jun Irisawa, Akira Takada, Wataru Shinoda, Seiji Tsuzuki & Masuhiro Mikami. (2005) Molecular Dynamics Simulation of Swollen Membrane of Perfluorinated Ionomer. The Journal of Physical Chemistry B 109:9, pages 4269-4278.
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Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami & Shingo Urata. (2004) Magnitude and orientation dependence of intermolecular interaction of perfluoropropane dimer studied by high-level ab initio calculations: Comparison with propane dimer . The Journal of Chemical Physics 121:20, pages 9917-9924.
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W. Song, P. J. Rossky & M. Maroncelli. (2003) Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules. The Journal of Chemical Physics 119:17, pages 9145-9162.
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Maurizio Fermeglia, Marco Ferrone & Sabrina Pricl. (2003) Development of an all-atoms force field from ab initio calculations for alternative refrigerants. Fluid Phase Equilibria 210:1, pages 105-116.
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Satoru Izumisawa & Myung S. Jhon. (2002) Molecular simulation of thin polymer films with functional endgroups. The Journal of Chemical Physics 117:8, pages 3972-3977.
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