1 February 2001 Monte Carlo simulations of hydrocarbon oligomeric chains: shape and dimension characteristics
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Proceedings Volume 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2001) https://doi.org/10.1117/12.417652
Event: Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2000, St. Petersburg, Russian Federation
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.
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Alexander L. Rabinovich, Alexander L. Rabinovich, Pauli O. Ripatti, Pauli O. Ripatti, } "Monte Carlo simulations of hydrocarbon oligomeric chains: shape and dimension characteristics", Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); doi: 10.1117/12.417652; https://doi.org/10.1117/12.417652
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