Document Detail


Assessing the dispersive and electrostatic components of the cohesive energy of ionic liquids using molecular dynamics simulations and molar refraction data.
MedLine Citation:
PMID:  20392094     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
Karina Shimizu; Mohammad Tariq; Margarida F Costa Gomes; Luís P N Rebelo; José N Canongia Lopes
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  114     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2010 May 
Date Detail:
Created Date:  2010-04-29     Completed Date:  2010-07-21     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  5831-4     Citation Subset:  -    
Affiliation:
Centro de Química Estrutural, Instituto Superior Técnico, 1049 001 Lisboa, Portugal.
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