‘Monte Carlo’ computer simulation of chain molecules

Publisher Website
Google Scholar
Abstract
We have argued that for chain molecular models incorporating nonvanishing long-range interactions the trivariate distribution function W(XX, YY, ZZ)—XX, YY and ZZ being the three principal axes of the equivalent elipsoid—would provide a more adequate basis for assessing the chain flexibility. The magnitude of the second moment of the distribution would be a direct indicator of flexibility. This led to the determination of the flexibility behaviour of n-alkane molecules as function of temperature. For the molecules of up to 25 segments, initially flexibility increases rapidly with temperature, but at higher temperatures it declines. The flexibility of the longer molecules is found to be always an increasing function of temperature. The observed flexibility behaviour is interpreted in terms of the temperature-dependent configurational behaviour of the molecules.

This publication has 2 references indexed in Scilit: