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Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study.

Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study.

Authors :
Gontrani L
Russina O
Celso FL
Caminiti R
Annat G
Triolo A
Source :
The journal of physical chemistry. B [J Phys Chem B] 2009 Jul 09; Vol. 113 (27), pp. 9235-40.
Publication Year :
2009

Abstract

We report on an experimental and simulation study done on a representative room temperature ionic liquid, namely tetradecyltrihexylphosphonium chloride, at ambient conditions. The study was conducted using small and wide angle X-ray scattering and molecular dynamics simulations. Both approaches converge in indicating that this material is characterized by the existence of strong P-Cl interactions (with characteristic distances between 3.5 and 5.0 A) and by the occurrence of nanoscale segregation, despite the symmetric nature of the cation and similarly to other room temperature ionic liquids. A good agreement is found between the structure factor and pair correlation functions obtained from MD simulations and the corresponding experimental observables, thus strongly validating the interaction potential used in the simulations.

Details

Language :
English
ISSN :
1520-6106
Volume :
113
Issue :
27
Database :
MEDLINE
Journal :
The journal of physical chemistry. B
Publication Type :
Academic Journal
Accession number :
19527015
Full Text :
https://doi.org/10.1021/jp808333a