Monte Carlo properties of the hydrocarbon chains of phospholipid molecules

Properties of 65 chain hydrocarbon molecules in the unperturbed state are investigated using the Monte Carlo method at temperatures of 293, 303, and 313 K. Chains with the general structure CH 3 -(CH 2 ) a -(CH=CH-CH 2 ) d -(CH 2 ) b -CH 3 are considered. The number of carbon atoms in a skeleton N =...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2015-02, Vol.89 (2), p.242-249
Main Authors: Zhurkin, D. V., Rabinovich, A. L.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Structure of Matter and Quantum Chemistry
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Summary:Properties of 65 chain hydrocarbon molecules in the unperturbed state are investigated using the Monte Carlo method at temperatures of 293, 303, and 313 K. Chains with the general structure CH 3 -(CH 2 ) a -(CH=CH-CH 2 ) d -(CH 2 ) b -CH 3 are considered. The number of carbon atoms in a skeleton N = 16, 18, 20, and 22; the number of cis -double bonds d = 0, 1, ..., 6. Conformations are generated with continuous varying of the angles of internal rotation around simple C-C bonds in the range of 0°–360°, the interdependence of each three angles along the chain is allowed for, and essential sampling is performed. Different properties of molecules are considered: the average maximum projections of hydrocarbon chains on their main axes of inertia, average squares of the radii of inertia, and relative fluctuations in the squares of the radii of inertia. The dependence of the calculated characteristics on the structural parameters of the chains is investigated.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024415020387