Trends in two- and three-body effects in multiscale clusters of ionic liquids

Research output: Contribution to journalArticleResearchpeer-review

Abstract

Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of Møller-Plesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [C1mim]X, [C1mpyr]X, [C2py]X, and [NMe4]X, where X = chloride and tetrafluoroborates, BF4 -, with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol-1. The importance of two-body and three-body interactions in ionic liquids is also discussed.

Original languageEnglish
Pages (from-to)577-588
Number of pages12
JournalJournal of Physical Chemistry B
Volume121
Issue number3
DOIs
Publication statusPublished - 2017

Cite this

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title = "Trends in two- and three-body effects in multiscale clusters of ionic liquids",
abstract = "Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of M{\o}ller-Plesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [C1mim]X, [C1mpyr]X, [C2py]X, and [NMe4]X, where X = chloride and tetrafluoroborates, BF4 -, with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol-1. The importance of two-body and three-body interactions in ionic liquids is also discussed.",
author = "Peter Halat and Seeger, {Zoe L} and {Barrera Acevedo}, Santiago and Izgorodina, {Ekaterina I}",
year = "2017",
doi = "10.1021/acs.jpcb.6b10101",
language = "English",
volume = "121",
pages = "577--588",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
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}

Trends in two- and three-body effects in multiscale clusters of ionic liquids. / Halat, Peter; Seeger, Zoe L; Barrera Acevedo, Santiago; Izgorodina, Ekaterina I.

In: Journal of Physical Chemistry B, Vol. 121, No. 3, 2017, p. 577-588.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Trends in two- and three-body effects in multiscale clusters of ionic liquids

AU - Halat, Peter

AU - Seeger, Zoe L

AU - Barrera Acevedo, Santiago

AU - Izgorodina, Ekaterina I

PY - 2017

Y1 - 2017

N2 - Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of Møller-Plesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [C1mim]X, [C1mpyr]X, [C2py]X, and [NMe4]X, where X = chloride and tetrafluoroborates, BF4 -, with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol-1. The importance of two-body and three-body interactions in ionic liquids is also discussed.

AB - Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of Møller-Plesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [C1mim]X, [C1mpyr]X, [C2py]X, and [NMe4]X, where X = chloride and tetrafluoroborates, BF4 -, with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol-1. The importance of two-body and three-body interactions in ionic liquids is also discussed.

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U2 - 10.1021/acs.jpcb.6b10101

DO - 10.1021/acs.jpcb.6b10101

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