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
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
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.
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://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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