18 February 2002 Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas
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Proceedings Volume 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2002) https://doi.org/10.1117/12.456255
Event: Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2001, St. Petersburg, Russian Federation
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.
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Alexander L. Rabinovich, Alexander L. Rabinovich, Pauli O. Ripatti, Pauli O. Ripatti, } "Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas", Proc. SPIE 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (18 February 2002); doi: 10.1117/12.456255; https://doi.org/10.1117/12.456255
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