Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid
Koller TM, Ramos J, Garrido NM, Fröba AP, Economou IG (2012)
Publication Language: English
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2012
Journal
Publisher: Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis
Book Volume: 110
Pages Range: 1115-1126
DOI: 10.1080/00268976.2011.648965
Abstract
Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM](+)[B(CN)(4)](-). The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN)(4)](-) anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.
Authors with CRIS profile
Thomas Manfred Koller
Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)
Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)
Additional Organisation(s)
Involved external institutions
Spanish National Research Council / Consejo Superior de Investigaciones Científicas (CSIC)
Spain (ES)
Petroleum Institute University and Research Center (PI)
Saudi Arabia (SA)
Spain (ES)
Petroleum Institute University and Research Center (PI)
Saudi Arabia (SA)
How to cite
APA:
Koller, T.M., Ramos, J., Garrido, N.M., Fröba, A.P., & Economou, I.G. (2012). Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid. Molecular Physics, 110, 1115-1126. https://dx.doi.org/10.1080/00268976.2011.648965
MLA:
Koller, Thomas Manfred, et al. "Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid." Molecular Physics 110 (2012): 1115-1126.
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