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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 10
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Original Articles

Intermolecular potentials for simulations of liquid imidazolium salts

C. G. HANKE Atomistic Simulation Group, School of Mathematics and Physics, Queen's University, Belfast, BT7 1NN, UK
,
S. L. PRICE Department of Chemistry, University College, 20 Gordon Street, London, WC1H 0AJ, UK
&
R. M. LYNDEN-BELL Atomistic Simulation Group, School of Mathematics and Physics, Queen's University, Belfast, BT7 1NN, UK
Pages 801-809 | Received 15 Sep 2000, Accepted 04 Nov 2000, Published online: 25 Nov 2009

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R. M. Lynden-Bell. (2020) Comparison of three related imidazolium ionic liquids and their CS2 solutions. Molecular Physics 118:1.
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R. M. Lynden-Bell. (2018) Lennard–Jones Lecture 2017* . Molecular Physics 116:15-16, pages 1915-1920.
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Eleni Androulaki, Niki Vergadou, Javier Ramos & Ioannis G. Economou. (2012) Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations. Molecular Physics 110:11-12, pages 1139-1152.
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Thomas Koller, Javier Ramos, Nuno M. Garrido, Andreas P. Fröba & Ioannis G. Economou. (2012) Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid. Molecular Physics 110:11-12, pages 1115-1126.
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Jan Picálek & Jiří Kolafa. (2009) Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation. Molecular Simulation 35:8, pages 685-690.
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B.L. Bhargava & Michael L. Klein. (2009) Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics. Molecular Physics 107:4-6, pages 393-401.
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Bela Derecskei & Agnes Derecskei-Kovacs. (2008) Molecular modelling simulations to predict density and solubility parameters of ionic liquids. Molecular Simulation 34:10-15, pages 1167-1175.
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Seiji Tsuzuki, Ryuzi Katoh & Masuhiro Mikami. (2008) Analysis of interactions between 1-butyl-3-methylimidazolium cation and halide anions (Cl−, Br− and I−) by calculations: anion size effects on preferential locations of anions. Molecular Physics 106:12-13, pages 1621-1629.
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R. M. Lynden-Bell & T. G. A. Youngs. (2006) Using DL_POLY to study the sensitivity of liquid structure to potential parameters. Molecular Simulation 32:12-13, pages 1025-1033.
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Carlos E. Resende Prado, Mario G. Del Pópolo, T. G. A. Youngs, Jorge Kohanoff & R. M. Lynden-Bell. (2006) Molecular electrostatic properties of ions in an ionic liquid. Molecular Physics 104:15, pages 2477-2483.
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B. Derecskei & A. Derecskei-Kovacs. (2006) Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids. Molecular Simulation 32:2, pages 109-115.
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P. A. Hunt. (2006) The simulation of imidazolium-based ionic liquids† . Molecular Simulation 32:1, pages 1-10.
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C. J. Margulis . (2004) Computational study of imidazolium-based ionic solvents with alkyl substituents of different lengths. Molecular Physics 102:9-10, pages 829-838.
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Jason B. Harper & R. M. Lynden-Bell. (2004) Macroscopic and microscopic properties of solutions of aromatic compounds in an ionic liquid. Molecular Physics 102:1, pages 85-94.
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R.M. LYNDEN-BELL. (2003) Gas—liquid interfaces of room temperature ionic liquids. Molecular Physics 101:16, pages 2625-2633.
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R.M. LYNDEN-BELL, N.A. ATAMAS, A. VASILYUK & C.G. HANKE. (2002) Chemical potentials of water and organic solutes in imidazolium ionic liquids: a simulation study. Molecular Physics 100:20, pages 3225-3229.
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