A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

Nikos Ch. Karayiannis; Vlasis G. Mavrantzas; Doros N. Theodorou

doi:10.1103/PhysRevLett.88.105503

A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

Nikos Ch. Karayiannis, Vlasis G. Mavrantzas, and Doros N. Theodorou

Phys. Rev. Lett. 88, 105503 – Published 25 February 2002

Abstract

Two novel connectivity-altering atomistic Monte Carlo moves are presented for the fast equilibration of condensed phases of long-chain systems with a variety of chain architectures. With the new moves, isotropic or oriented melts of linear or long-chain branched polymers, dense brushes of terminally grafted macromolecules, and cyclic peptides can be simulated. Results concerning the structural, conformational, and volumetric properties of linear, monodisperse polyethylene melts, simulated with a new united-atom molecular model, are in excellent agreement with experimental data.

Received 3 August 2001

DOI:https://doi.org/10.1103/PhysRevLett.88.105503

Authors & Affiliations

Nikos Ch. Karayiannis², Vlasis G. Mavrantzas^1,*, and Doros N. Theodorou^1,2

¹Institute of Chemical Engineering and High Temperature Chemical Processes, ICE/HT-FORTH, GR 26500 Patras, Greece
²Department of Chemical Engineering, University of Patras, GR 26500 Patras, Greece