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Proceedings Paper

Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas
Author(s): Alexander L. Rabinovich; Pauli O. Ripatti
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Paper Abstract

Monte Carlo (MC) computer simulations of hydrocarbon chain molecules were carried out; variations of all torsion angles of the chains were considered to be continuous from 0 to 360 deg in contrast to the rotational isomeric scheme. The MC method is applied to an investigation of different molecule properties such as carbon skeleton cross sectional areas and their temperature coefficients at temperatures 278 - 298 K; more than 200 unperturbed linear hydrocarbon chains CH3- (CH2)x-(CHequalsCH-CH2)y- (CH2)z-CH3 of 14 - 22 carbons with 1 - 6 methylene-interrupted cis- double bonds were studied. The molecule-fixed coordinate system with the axes along principal axes of inertia of each molecule conformation was used. A close relationship between these characteristics and the structure of the molecules was elucidated.

Paper Details

Date Published: 18 February 2002
PDF: 11 pages
Proc. SPIE 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (18 February 2002); doi: 10.1117/12.456255
Show Author Affiliations
Alexander L. Rabinovich, Karelian Research Ctr. (Russia)
Pauli O. Ripatti, Karelian Research Ctr. (Russia)


Published in SPIE Proceedings Vol. 4627:
Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

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