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Molecular dynamics simulation studies of CO 2 – [bmim][PF 6 ] solutions: Effect of CO 2 concentration
Author(s) -
Bhargava B. L.,
Krishna A. C.,
Balasubramanian S.
Publication year - 2008
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.11596
Subject(s) - ionic liquid , molecular dynamics , chemistry , diffusion , relaxation (psychology) , ion , molecule , thermodynamics , function (biology) , rotational diffusion , computational chemistry , analytical chemistry (journal) , chromatography , organic chemistry , catalysis , physics , psychology , social psychology , evolutionary biology , biology
Molecular dynamics simulations have been carried out on CO 2 – [bmim][PF 6 ] mixtures using a refined atomistic potential model for the ionic liquid, at different concentrations of CO 2 . The expansion in volume as a function of added CO 2 was found to agree well with experiments at all but the highest concentration. Significant concentration dependent differences in the radial distribution function of CO 2 around the anion have been observed. These differences have been attributed to the specific interaction between CO 2 and the anions. The diffusion coefficients of the ions and of CO 2 have been found to increase with increase in CO 2 concentration. The rotational relaxation of CO 2 molecule in solution is found to be biexponential, and the mean relaxation times decreases with increasing CO 2 concentration. © 2008 American Institute of Chemical Engineers AIChE J, 2008