Jump to main content
Jump to site search

Issue 34, 2015
Previous Article Next Article

Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

Author affiliations

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.

Graphical abstract: Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

Back to tab navigation

Supplementary files

Publication details

The article was received on 05 May 2015, accepted on 27 Jul 2015 and first published on 27 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP02586A
Author version
available:
Download author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 22125-22135

  •   Request permissions

    Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

    Y. Wang, S. Sarman, B. Li and A. Laaksonen, Phys. Chem. Chem. Phys., 2015, 17, 22125
    DOI: 10.1039/C5CP02586A

Search articles by author

Spotlight

Advertisements