Monte Carlo simulation of liquid n-alkanes. I. Intramolecular structure and thermodynamics
- 15 March 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (6) , 4625-4632
- https://doi.org/10.1063/1.462798
Abstract
The conformational properties of liquid n‐alkanes (ranging from n‐pentane to n‐decane) have been investigated using Monte Carlo computer simulation techniques. The method of simulation combines the ‘‘reptation’’ method with a scheme of preferential sampling, which leads to an improvement of the simulation efficiency. The change of internal properties and structure as an effect of the density is studied.Keywords
This publication has 31 references indexed in Scilit:
- High pressure study on molecular conformational equilibria of n-pentaneThe Journal of Chemical Physics, 1991
- Local structure of polyethylene meltsThe Journal of Chemical Physics, 1991
- X-ray diffraction study of liquid n-butane at 140 and 267 KThe Journal of Chemical Physics, 1989
- Contribution of covalent bond force to pressure in polymer meltsThe Journal of Chemical Physics, 1989
- Theory of polymer melts: an integral equation approachMacromolecules, 1987
- Molecular dynamics computer simulation of chain molecule liquidsMolecular Physics, 1986
- Local Structure of Fluids Containing Short-Chain Molecules via Monte Carlo SimulationPublished by American Chemical Society (ACS) ,1986
- Effects of pressure on conformer equilibria in liquid n-hexaneThe Journal of Chemical Physics, 1983
- Pressure dependence of the structure and properties of liquid n-butaneJournal of the American Chemical Society, 1981
- Investigations of static properties of model bulk polymer fluidsThe Journal of Chemical Physics, 1980