Molecular dynamics simulation ionic liquids

Chang TM, Peterson KA, Dang LX (1995) Molecular-dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon-tetrachloride. J Chem Phys 103(17) 7502-7513... 

The application of first-principles molecular dynamics to the study of organome-tallic systems or homogeneous catalytic processes in nmiaqueous solvents is certainly less extended than in water. Nevertheless, a survey of the literature shows that the number of AlMD-based studies in nonaqueous solvents is increasing. In many cases, due to the larger size of the complexes investigated and of the solvent molecules compared to in-water studies, the hybrid QM/MM approach is taken to simulate realistic model systems at a reduced computational cost. Simulations by means of first-principles molecular dynamics on ionic liquids [130] or frustrated Lewis pairs in organic solvents [131] are not covered here. 

Molecular Dynamics Simulations of Liquids with Ionic Interactions... 

Molecular dynamic simulations representing benzene in [MMIM]C1 and [MMIMJPFg established a correlation of the (high) solubility of benzene in ionic liquids with the strong electrostatic field around the aromatic molecule associated with the 7i-electrons. The high polarizability of benzene also contributes to the high solubility 94). 

Del Popolo, M.G., Lynden-Bell, R.M., and Kohanoff, J., Ab initio molecular dynamics simulation of a room temperature ionic liquid, /. Phys. Chem. B, 109, 5895-5902, 2005. 

Bhargava, B.L., and Balasubramanian, S., Intermolecular structure and dynamics in an ionic liquid A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride, Chem. Phys. Lett., 417, 486-491, 2006. 

Table 2 Molar fraction of water in the ionic liquid and of the ionic liquid in water, as well as width of the interface as found in the molecular-dynamics simulations with different force fields. (IL) describes the effective charge of the ions in the ionic liquid used in the force field for this system, and FF(H20) describes the force field for the water. The results for the mixing simulations were obtained by considering a system where the ionic liquid and the water initially were separated, whereas demixing marks results where the two systems initially formed a mixture. All results are from ref 29... 

Alternative approaches to the study of melting points of ionic liquids include molecular dynamics simulations such as that conducted by Alavi and Thompson [35], Here simulations of [C2mim][PF6] over a wide temperature range, which... 

Abstract Theoretical investigations of ionic liquids are reviewed. Three main categories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief. 

Bhargava, B.L., DeVane, R., Klein, M.L., Balasubramanian, S. Nanoscale organization in room temperature ionic liquids a coarse grained molecular dynamics simulation study. Soft Matter 3, 1395-1400 (2007)... 

Vatamanu, J., O. Borodin, D. Bedrov, and G. D. Smith. 2012. Molecular dynamics simulation study of the interfacial structure and differential capacitance of alkylimid-azolium bis (trifluoromethanesulfonyl) imide [C mim][TFSI] ionic liquids at graphite electrodes. Journal of Physical Chemistry C 116 7940-7951. 

Hu, Z. Z., J. Vatamanu, O. Borodin, and D. Bedrov. 2013. A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PFj] and [BMIM] [BF4] room temperature ionic liquids near charged surfaces. Physical Chemistry Chemical Physics 15 14234-14247. 

Li, S., G. Feng, and P. T. Cummings. 2014. Interfaces of dicationic ionic liquids and graphene A molecular dynamics simulation study. Journal of Physics Condensed Matter 26 284106. 

Li, S., G. Feng, P. F. Fnlvio et al. 2012. Molecular dynamics simulation study of the capacitive performance of a binary mixture of ionic liquids near an onion-like carbon electrode. Journal of Physical Chemistry Letters 3 2465-2469. 

Li, Z. Smith, G. D. Bedrov, D., Li+ Solvation and Transport Properties in Ionic Liquid/ Lithium Salt Mixtures A Molecular Dynamics Simulation Study. J. Phys. Chem. B 2012, 116, 12801-12809. 

Smith, G. D. Borodin, O. Russo, S. R Rees, R. J. Hollenkamp, A. F., A Molecular Dynamics Simulation Study of LiFePOVElectrolyte Interfaces Structure and LP Transport in Carbonate and Ionic Liquid Electrolytes. Phys. Chem. Chem. Phys. 2009,11,9884-9897. 

Borodin O (2009) Polarizable force field development and molecular dynamics simulations of ionic liquids. J Phys Chem B 113 11463... 

Smith GD et al (2010) A comparison of fluoroalkyl-derivatized imidazolium TFSI and alkyl-derivatized imidazolium TFSI ionic liquids a molecular dynamics simulation study. Phys Chem Chem Phys 12 7064... 

Koddermann T, Paschek D, Ludwig R (2007) Molecular dynamic simulations of ionic liquids a reliable description of structuic, thermodynamics and dynamics. Chemphyschem... 

Borodin O, Gorecki W, Smith GD, Armand M (2010) Molecular dynamics simulation and pulsed-field gradient NMR studies of Bis(fluorosulfonyl)imide (FSI) and Bis [(trifluoromethyl)sulfonyl]imide (TFSI)-based ionic liquids. J Phys Chem B 114 6786... 

Bedrov D, Borodin O, Li Z, Smith GD (2010) Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations. J Phys Chem B 114 4984... 

Smith GD, Borodin O, Russo SP, Rees RJ, Hollenkamp AF (2009) A molecular dynamics simulation study of LiFeP04/electrolyte interfaces strurture and Li -t- transport in carbonate and ionic liquid electrolytes. Phys Chem Chem Phys 11 9884... 

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