Predicting melting points of biofriendly choline-based ionic liquids withmolecular dynamics

Karl Karu; Fred Elhi; Kaija Põhako-Esko; Vladislav Ivaništšev

doi:10.3390/app9245367

Predicting melting points of biofriendly choline-based ionic liquids withmolecular dynamics

Karl Karu
, Fred Elhi
, Kaija Põhako-Esko
, Vladislav Ivaništšev^*

^*Corresponding author for this work

University of Tartu

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

7 Citations (Scopus)

Abstract

In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.

Original language	English
Article number	5367
Journal	Applied Sciences (Switzerland)
Volume	9
Issue number	24
DOIs	https://doi.org/10.3390/app9245367
Publication status	Published - 1 Dec 2019
Externally published	Yes

Keywords

Biofriendly
Choline
Green solvents
Ionic liquids
Melting point
Molecular dynamics

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10.3390/app9245367

Cite this

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title = "Predicting melting points of biofriendly choline-based ionic liquids withmolecular dynamics",

abstract = "In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.",

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author = "Karl Karu and Fred Elhi and Kaija P{\~o}hako-Esko and Vladislav Ivani{\v s}t{\v s}ev",

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AU - Karu, Karl

AU - Elhi, Fred

AU - Põhako-Esko, Kaija

AU - Ivaništšev, Vladislav

PY - 2019/12/1

Y1 - 2019/12/1

N2 - In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.

AB - In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.

KW - Biofriendly

KW - Choline

KW - Green solvents

KW - Ionic liquids

KW - Melting point

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/85077309029

U2 - 10.3390/app9245367

DO - 10.3390/app9245367

M3 - Article

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JO - Applied Sciences (Switzerland)

JF - Applied Sciences (Switzerland)

IS - 24

M1 - 5367

ER -

Predicting melting points of biofriendly choline-based ionic liquids withmolecular dynamics

Abstract

Keywords

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