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Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

Wang, Yong-Lei; Sarman, Sten; Li, Bin LU and Laaksonen, Aatto (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)
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author
organization
publishing date
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
ISSN
1463-9084
DOI
10.1039/c5cp02586a
language
English
LU publication?
yes
id
b12ffa74-bcec-4bec-a20a-fcfe7e1931a9 (old id 7972396)
date added to LUP
2015-09-23 13:08:12
date last changed
2017-06-11 04:01:45
@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},
  volume       = {17},
  year         = {2015},
}