title: Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid.
abstract: A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P6,6,6,14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P6,6,6,14] cation and a tightly bound [P6,6,6,14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P6,6,6,14] 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 [P6,6,6,14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and transport properties of the bulk [P6,6,6,14]Cl IL under varied thermodynamic conditions, it was identified that the proposed united-atom [P6,6,6,14] 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 [P6,6,6,14]Cl IL within a wide temperature range.
authors.affiliation: System and Component Design, Department of Machine Design, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden. wangyonl@gmail.com.
authors.forename: Yong-Lei
authors.initials: YL
authors.lastname: Wang
authors.forename: Sten
authors.initials: S
authors.lastname: Sarman
authors.forename: Bin
authors.initials: B
authors.lastname: Li
authors.forename: Aatto
authors.initials: A
authors.lastname: Laaksonen