Monte Carlo simulations of hydrocarbon oligomeric chains: shape and dimension characteristics

Alexander L. Rabinovich; Pauli O. Ripatti

doi:10.1117/12.417652

1 February 2001 Monte Carlo simulations of hydrocarbon oligomeric chains: shape and dimension characteristics

Alexander L. Rabinovich, Pauli O. Ripatti

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.

Citation Download Citation

Alexander L. Rabinovich and 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); https://doi.org/10.1117/12.417652

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