Modeling Ionic Liquids Using a Systematic All-Atom Force Field

José N. Canongia Lopes; Johnny Deschamps; Agílio A.H. Pádua

doi:10.1021/jp0362133

Modeling Ionic Liquids Using a Systematic All-Atom Force Field

José N. Canongia Lopes, Johnny Deschamps, Agílio A.H. Pádua

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

Abstract

A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation-anion.

Original language	English
Pages (from-to)	2038-2047
Number of pages	10
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	6
DOIs	https://doi.org/10.1021/jp0362133
Publication status	Published - 12 Feb 2004
Externally published	Yes

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title = "Modeling Ionic Liquids Using a Systematic All-Atom Force Field",

abstract = "A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation-anion.",

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doi = "10.1021/jp0362133",

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T1 - Modeling Ionic Liquids Using a Systematic All-Atom Force Field

AU - Canongia Lopes, José N.

AU - Deschamps, Johnny

AU - Pádua, Agílio A.H.

PY - 2004/2/12

Y1 - 2004/2/12

N2 - A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation-anion.

AB - A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation-anion.

U2 - 10.1021/jp0362133

DO - 10.1021/jp0362133

M3 - Article

AN - SCOPUS:1342344772

SN - 1520-6106

VL - 108

SP - 2038

EP - 2047

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 6

ER -

Modeling Ionic Liquids Using a Systematic All-Atom Force Field

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