Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

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Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid. / Wang, Yong-Lei; Sarman, Sten; Li, Bin; Laaksonen, Aatto.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 34, 2015, p. 22125-22135.

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Wang, Yong-Lei ; Sarman, Sten ; Li, Bin ; Laaksonen, Aatto. / Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid. In: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, No. 34. pp. 22125-22135.

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TY - JOUR

T1 - Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

AU - Wang, Yong-Lei

AU - Sarman, Sten

AU - Li, Bin

AU - Laaksonen, Aatto

N1 - 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)

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

U2 - 10.1039/c5cp02586a

DO - 10.1039/c5cp02586a

M3 - Article

VL - 17

SP - 22125

EP - 22135

JO - Physical chemistry chemical physics : PCCP

T2 - Physical chemistry chemical physics : PCCP

JF - Physical chemistry chemical physics : PCCP

SN - 1463-9084

IS - 34

ER -