Assessing the dispersive and electrostatic components of the cohesive energy of ionic liquids using molecular dynamics simulations and molar refraction data

Karina Shimizu; Mohammad Tariq; Margarida F Costa Gomes; Luís P N Rebelo; José N Canongia Lopes

doi:10.1021/jp101910c

Assessing the dispersive and electrostatic components of the cohesive energy of ionic liquids using molecular dynamics simulations and molar refraction data

J Phys Chem B. 2010 May 6;114(17):5831-4. doi: 10.1021/jp101910c.

Authors

Karina Shimizu¹, Mohammad Tariq, Margarida F Costa Gomes, Luís P N Rebelo, José N Canongia Lopes

Affiliation

¹ Centro de Química Estrutural, Instituto Superior Técnico, 1049 001 Lisboa, Portugal.

PMID: 20392094
DOI: 10.1021/jp101910c

Abstract

Molecular dynamics simulations were used to calculate the density and the cohesive molar internal energy of seventeen different ionic liquids in the liquid phase. The results were correlated with previously reported experimental density and molar refraction data. The link between the dispersive component of the total cohesive energy of the fluid and the corresponding molar refraction was established in an unequivocal way. The results have shown that the two components of the total cohesive energy (dispersive and electrostatic) exhibit strikingly different trends and ratios along different families of ionic liquids, a notion that may help explain their diverse behavior toward different molecular solutes and solvents.