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Monte Carlo Simulations of the Equilibrium Polymerization in the Stockmayer Model


Kevin Van Workum and 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.
 
 

Kevin Van Workum

Polymers Division

Material Science and Engineering Laboratory

B228/224

Mail Stop 8542

301-975-4631

vanw@nist.gov

Not a Sigma Xi member

Poster Category: Physics (Physical Chemistry)