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Proceedings Paper

Monte Carlo simulations of hydrocarbon oligomeric chains: shape and dimension characteristics
Author(s): Alexander L. Rabinovich; Pauli O. Ripatti
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Paper Abstract

Monte Carlo computer simulations of chain molecules with a predetermined chemical structure 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 method is applied to an investigation of shape and dimension characteristics (and their temperature coefficients at temperatures 278 - 298 K) of unperturbed linear hydrocarbon chains CH3-(CH2)x-(CH equals CH minus CH2)y-(CH2)z-CH3 of 14 - 22 carbons with 1 - 6 methylene-interrupted cis-double bonds. 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: 1 February 2001
PDF: 12 pages
Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); doi: 10.1117/12.417652
Show Author Affiliations
Alexander L. Rabinovich, Institute of Biology (Russia)
Pauli O. Ripatti, Institute of Biology (Russia)


Published in SPIE Proceedings Vol. 4348:
Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

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