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.

Understanding Spectroscopic Features of Trihexyltetradecylphosphonium Chloride

“…Wang et al, on the other hand, proposed a multiscale modelling approach based on an united-atom model for the [P 666 (14) ] + cation. [33] They confirmed the performance of their model on volumetric and transport properties of [P 666 (14) ][Cl], within a wide range of temperature.…”

How Molecular Chiralities of Bis(mandelato)borate Anions Affect Their Binding Structures With Alkali Metal Ions and Microstructural Properties in Tetraalkylphosphonium Ionic Liquids

“…5, respectively. framework [10,44]. The cross interaction parameters between different atom types are obtained from the Lorentz-Berthelot combination rules.…”

The Effect of Phenyl Substitutions on Microstructures and Dynamics of Tetraalkylphosphonium Bis(trifluoro‐ methylsulfonyl)imide Ionic Liquids

“…Besides variations in anion species, tetraalkylphosphonium cation structures and their amphiphilic nature play a fundamental role in determining microstructures and dynamics, mesoscopic liquid morphologies, and even macroscopic functionalities of these ILs in tribological and electrochemical applications . Tetraalkylphosphonium ILs with short alkyl chains in cations exhibit remarkable liquid organization characterized by bicontinuous interpenetrating polar and apolar networks . Lengthening cation alkyl chains leads to polar network consisting of anions and central polar groups in cations being partially broken or totally segregated within apolar framework.…”