Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autor(en): Koller TM, Ramos J, Garrido NM, Fröba AP, Economou IG
Zeitschrift: Molecular Physics
Verlag: Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis
Jahr der Veröffentlichung: 2012
Band: 110
Seitenbereich: 1115-1126
ISSN: 0026-8976
Sprache: Englisch


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.



FAU-Autoren / FAU-Herausgeber

Fröba, Andreas Paul Prof. Dr.-Ing.
Lehrstuhl für Advanced Optical Technologies - Thermophysical Properties
Koller, Thomas Manfred Dr.-Ing.
Professur für Advanced Optical Technologies - Thermophysical Properties


Zusätzliche Organisationseinheit(en)
Erlangen Graduate School in Advanced Optical Technologies


Autor(en) der externen Einrichtung(en)
Petroleum Institute University and Research Center (PI)
Spanish National Research Council / Consejo Superior de Investigaciones Científicas (CSIC)


Zitierweisen

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.

BibTeX: 

Zuletzt aktualisiert 2018-18-07 um 01:23