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^*

^*Šī darba korespondējošais autors

University of Tartu

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

7 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	5367
Žurnāls	Applied Sciences (Switzerland)
Sējums	9
Izdevuma numurs	24
DOIs	https://doi.org/10.3390/app9245367
Publikācijas statuss	Publicēts - 1 dec. 2019
Ārēji publicēts	Jā

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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.",

keywords = "Biofriendly, Choline, Green solvents, Ionic liquids, Melting point, Molecular dynamics",

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

note = "Publisher Copyright: {\textcopyright} 2019 by the authors.",

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doi = "10.3390/app9245367",

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T1 - Predicting melting points of biofriendly choline-based ionic liquids withmolecular dynamics

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

AN - SCOPUS:85077309029

SN - 2076-3417

VL - 9

JO - Applied Sciences (Switzerland)

JF - Applied Sciences (Switzerland)

IS - 24

M1 - 5367

ER -

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

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