Calculating the bulk properties of decalins and fatty acids in decalin according to data from molecular dynamics simulation

Pure solutions of decalin with different contents of its isomeric forms are studied by molecular dynamics simulation. Limiting solutions of fatty acids with different carbon chain length in decalin are considered. Comparison of the features of structural organization of decalin isomers in the vicini...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2013-05, Vol.87 (5), p.745-751
Main Authors: Eremin, R. A., Kholmurodov, Kh. T., Petrenko, V. I., Avdeev, M. V.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Physical Chemistry of Solutions
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Summary:Pure solutions of decalin with different contents of its isomeric forms are studied by molecular dynamics simulation. Limiting solutions of fatty acids with different carbon chain length in decalin are considered. Comparison of the features of structural organization of decalin isomers in the vicinity of saturated (myristic, stearic) and unsaturated (oleic) acids molecules are performed. Limiting partial molar volumes of acids are determined using a radial distribution function of atoms in the solution. In contrast to earlier data for benzene, a considerable difference in the volumes of stearic and oleic acids is obtained that is explained by the more complex structure of decalin, which is sensitive to bending of unsaturated acid.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024413040092