Monte Carlo simulations of hydrocarbon oligomeric chains. Shape and dimension characteristics

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=CH-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.