Monte Carlo Simulations of the Equilibrium Polymerization in the Stockmayer Model

Published

February 1, 2004

Author(s)

K Van Workum, Jack F. Douglas

Abstract

We investigate the relationship between the thermodynamic properties and the physical structure of the Stockmayer fluid in the regime of strong association. We utilize parallel tempering Monte Carlo methods to determine the location of unassociated monomer and polymeric structures in the gas phase under thermodynamic conditions above the critical point for phase separation. These polymer structures are dynamic in both their degree of association and internal configuration; the spatial extend of the polymers grow upon lowering the temperature. The transition temperature is indicated by a broad peak in the constant-volume heat capacity and by a relatively flattened region in the pressure-volume isotherms.

Proceedings Title

Sigma Xi Postdoctoral Poster Presentations, 2004

Conference Dates

February 19-20, 2004

Pub Type

Conferences

Keywords

equilibrium, Monte Carlo, polymerization, Stockmayer

Citation

Van, K. and Douglas, J. (2004), Monte Carlo Simulations of the Equilibrium Polymerization in the Stockmayer Model, Sigma Xi Postdoctoral Poster Presentations, 2004 (Accessed April 18, 2024)