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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 14
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Original Articles

On the development of a general force field for the molecular simulation of perfluoroethers

H.-C. LI Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA
,
C. MCCABE Department of Chemical Engineering, Colorado School of Mines, Golden, CO, 80401-1887, USA
,
S. T. CUI Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6181, USA
,
P. T. CUMMINGS Department of Chemical Engineering, Vanderbilt University, Nashville, TN, 37235-1604, USA; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6181, USA
&
H. D. COCHRAN Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6181, USA; Department of Chemical Engineering, University of Tennessee, Knoxville, TN, 37996-2200, USA
Pages 2157-2169 | Received 07 Oct 2002, Accepted 07 May 2003, Published online: 23 Nov 2009

Citations (22)

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Read on this site (2)

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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Articles from other publishers (20)

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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Taeil Yi, Uma Shantini Ramasamy, Seth Lichter & Ashlie Martini. (2014) Stability and Structure of Nanometer-Thin Perfluoropolyether Films Using Molecular Simulations. Tribology Letters 54:2, pages 119-127.
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Qianping He, Nethika S. Suraweera, David C. Joy & David J. Keffer. (2013) Structure of the Ionomer Film in Catalyst Layers of Proton Exchange Membrane Fuel Cells. The Journal of Physical Chemistry C 117:48, pages 25305-25316.
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Qianping He, David C. Joy & David J. Keffer. (2013) Nanoparticle adhesion in proton exchange membrane fuel cell electrodes. Journal of Power Sources 241, pages 634-646.
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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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Qianping He, David C. Joy & David J. Keffer. (2013) Impact of oxidation on nanoparticle adhesion to carbon substrates. RSC Advances 3:36, pages 15792.
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Myvizhi Esai Selvan, Qianping He, Elisa M. Calvo-Muñoz & David J. Keffer. (2012) Molecular Dynamic Simulations of the Effect on the Hydration of Nafion in the Presence of a Platinum Nanoparticle. The Journal of Physical Chemistry C 116:23, pages 12890-12899.
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Elisa M. Calvo-Muñoz, Myvizhi Esai Selvan, Ruichang Xiong, Madhusudan Ojha, David J. Keffer, Donald M. Nicholson & Takeshi Egami. (2011) Applications of a general random-walk theory for confined diffusion. Physical Review E 83:1.
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Junwu Liu, Nethika Suraweera, David J. Keffer, Shengting Cui & Stephen J. Paddison. (2010) On the Relationship between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes. The Journal of Physical Chemistry C 114:25, pages 11279-11292.
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Myvizhi Esai Selvan & David J. Keffer. 2010. Theory and Experiment in Electrocatalysis. Theory and Experiment in Electrocatalysis 133 202 .
Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, Stephen J. Paddison, David J. Keffer & Brian J. Edwards. (2008) Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations. The Journal of Physical Chemistry B 112:42, pages 13273-13284.
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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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Xin Li, Yuanzhong Hu, Lan Jiang & Jun Zhang. (2008) Spreading of droplets on lubricant-patterned substrates. The Journal of Chemical Physics 128:19.
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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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Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, David J. Keffer, Brian J. Edwards & William V. Steele. (2007) A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport. The Journal of Physical Chemistry B 111:9, pages 2208-2218.
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James A. Elliott & Stephen J. Paddison. (2007) Modelling of morphology and proton transport in PFSA membranes. Physical Chemistry Chemical Physics 9:21, pages 2602.
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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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B. Marchon, Qing Dai, V. Nayak & R. Pit. (2005) The physics of disk lubricant in the continuum picture. IEEE Transactions on Magnetics 41:2, pages 616-620.
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