Simulation of chain molecules for prediction of thermodynamic properties

This paper describes novel Monte Carlo simulation techniques to generate molecular rearrangements, volume changes and to calculate the chemical potential of flexible or semi-flexible polymers. The relevance of these methods is shown by studying the volumetric properties of long square-well and Lennard-Jones chains and by generating liquid-vapor coexistence diagrams for square-well chains. a comparison is also presented between een our results and the predictions of several theoretical approaches.