Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

Yong-Lei Wang, Sten Sarman, Bin Li, Aatto Laaksonen

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Sammanfattning

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.
Originalspråkengelska
Sidor (från-till)22125-22135
TidskriftPhysical Chemistry Chemical Physics
Volym17
Nummer34
DOI
StatusPublished - 2015

Bibliografisk information

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)

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