Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

Nuno M. Micaelo; António M. Baptists; Cláudio M. Soares

doi:10.1021/jp061869s

Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

Nuno M. Micaelo, António M. Baptists, Cláudio M. Soares

Instituto de Tecnologia Química e Biológica António Xavier (ITQB)

Research output: Contribution to journal › Article › peer-review

128 Citations (Scopus)

Abstract

A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO ₃]) is developed in the framework of the GROMOS96 43A1¹ force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, π interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.

Original language	English
Pages (from-to)	14444-14451
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	110
Issue number	29
DOIs	https://doi.org/10.1021/jp061869s
Publication status	Published - 27 Jul 2006

Keywords

Vaporization
Viscosity
Compaction
Computer simulation
Diffusion
Enthalpy
Liquids
Molecular dynamics
Phase equilibria

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10.1021/jp061869s

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title = "Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field",

abstract = "A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO 3]) is developed in the framework of the GROMOS96 43A11 force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, π interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.",

keywords = "Vaporization, Viscosity, Compaction, Computer simulation, Diffusion, Enthalpy, Liquids, Molecular dynamics, Phase equilibria",

author = "Micaelo, {Nuno M.} and Baptists, {Ant{\'o}nio M.} and Soares, {Cl{\'a}udio M.}",

year = "2006",

month = jul,

day = "27",

doi = "10.1021/jp061869s",

language = "English",

volume = "110",

pages = "14444--14451",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "ACS - American Chemical Society",

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T1 - Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

AU - Micaelo, Nuno M.

AU - Baptists, António M.

AU - Soares, Cláudio M.

PY - 2006/7/27

Y1 - 2006/7/27

N2 - A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO 3]) is developed in the framework of the GROMOS96 43A11 force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, π interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.

AB - A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO 3]) is developed in the framework of the GROMOS96 43A11 force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, π interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.

KW - Vaporization

KW - Viscosity

KW - Compaction

KW - Computer simulation

KW - Diffusion

KW - Enthalpy

KW - Liquids

KW - Molecular dynamics

KW - Phase equilibria

UR - http://www.scopus.com/inward/record.url?scp=33746915678&partnerID=8YFLogxK

U2 - 10.1021/jp061869s

DO - 10.1021/jp061869s

M3 - Article

AN - SCOPUS:33746915678

SN - 1520-6106

VL - 110

SP - 14444

EP - 14451

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 29

ER -

Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

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Keywords

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