Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid
(2015) In Physical Chemistry Chemical Physics 17(34). p.22125-22135- Abstract
- A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P-6,P-6,P-6,P-14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P-6,P-6,P-6,P-14] cation and a tightly bound [P-6,P-6,P-6,P-14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P-6,P-6,P-6,P-14] cation based on the corresponding atomistic model. Atomistic and coarse-grained molecular dynamics simulations were performed over a wide temperature range to validate the proposed united-atom [P-6,P-6,P-6,P-14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and... (More)
- A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P-6,P-6,P-6,P-14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P-6,P-6,P-6,P-14] cation and a tightly bound [P-6,P-6,P-6,P-14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P-6,P-6,P-6,P-14] cation based on the corresponding atomistic model. Atomistic and coarse-grained molecular dynamics simulations were performed over a wide temperature range to validate the proposed united-atom [P-6,P-6,P-6,P-14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and transport properties of the bulk [P-6,P-6,P-6,P-14]Cl IL under varied thermodynamic conditions, it was identified that the proposed united-atom [P-6,P-6,P-6,P-14] cationic model could essentially capture the local intermolecular structures and the nonlocal experimental thermodynamics, including liquid density, volume expansivity and isothermal compressibility, and transport properties, such as zero-shear viscosity, of the bulk [P-6,P-6,P-6,P-14]Cl IL within a wide temperature range. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/7972396
- author
- Wang, Yong-Lei ; Sarman, Sten ; Li, Bin LU and Laaksonen, Aatto
- organization
- publishing date
- 2015
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Chemistry Chemical Physics
- volume
- 17
- issue
- 34
- pages
- 22125 - 22135
- publisher
- Royal Society of Chemistry
- external identifiers
-
- wos:000359971300041
- scopus:84939833018
- pmid:26256677
- ISSN
- 1463-9084
- DOI
- 10.1039/c5cp02586a
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- b12ffa74-bcec-4bec-a20a-fcfe7e1931a9 (old id 7972396)
- date added to LUP
- 2016-04-01 13:14:24
- date last changed
- 2023-02-21 21:06:00
@article{b12ffa74-bcec-4bec-a20a-fcfe7e1931a9,
abstract = {{A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P-6,P-6,P-6,P-14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P-6,P-6,P-6,P-14] cation and a tightly bound [P-6,P-6,P-6,P-14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P-6,P-6,P-6,P-14] cation based on the corresponding atomistic model. Atomistic and coarse-grained molecular dynamics simulations were performed over a wide temperature range to validate the proposed united-atom [P-6,P-6,P-6,P-14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and transport properties of the bulk [P-6,P-6,P-6,P-14]Cl IL under varied thermodynamic conditions, it was identified that the proposed united-atom [P-6,P-6,P-6,P-14] cationic model could essentially capture the local intermolecular structures and the nonlocal experimental thermodynamics, including liquid density, volume expansivity and isothermal compressibility, and transport properties, such as zero-shear viscosity, of the bulk [P-6,P-6,P-6,P-14]Cl IL within a wide temperature range.}},
author = {{Wang, Yong-Lei and Sarman, Sten and Li, Bin and Laaksonen, Aatto}},
issn = {{1463-9084}},
language = {{eng}},
number = {{34}},
pages = {{22125--22135}},
publisher = {{Royal Society of Chemistry}},
series = {{Physical Chemistry Chemical Physics}},
title = {{Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid}},
url = {{http://dx.doi.org/10.1039/c5cp02586a}},
doi = {{10.1039/c5cp02586a}},
volume = {{17}},
year = {{2015}},
}