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Monte Carlo simulations of phase equilibria for a lattice homopolymer model

J. Chem. Phys. 102, 1014 (1995); doi:10.1063/1.469450

Issue Date: 8 January 1995

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Allan D. Mackie and Athanassios Z. Panagiotopoulos
School of Chemical Engineering, Cornell University, Ithaca, New York 14853-5201

Sanat K. Kumar
Department of Materials Science and Engineering, Polymer Science Program, Pennsylvania State University, University Park, Pennsylvania 16802
Vapor–liquid phase equilibria for lattice homopolymer systems are simulated in the Gibbs ensemble for chains of length n=1, 8, 16, 32, 64, and 128 using a newly proposed methodology for volume change moves [Mackie et al., Europhys. Lett. 27, 549 (1994)]. This is the first time that extensions of the Gibbs ensemble methodology for direct calculation of phase coexistence are presented for lattice models. The simulation results show, in agreement with experiment, that the chain length dependence of the critical temperature of polymer-hole systems follows the Schultz–Flory form. The critical densities obey an n−0.32 scaling relationship over this limited range in chain lengths, an exponent somewhat less than is found from experimental data. We show that both the Flory model and the Guggenheim theory do not agree with the simulation results, although the Guggenheim model permits better agreement in all cases. ©1995 American Institute of Physics.
History: Received 30 August 1994; accepted 4 October 1994
Permalink: http://link.aip.org/link/?JCPSA6/102/1014/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.70.Fx
    Equations of state, phase equilibria, and phase transitions Phase equilibria, phase transitions, and critical points of specific substances Liquidvapor transitions
  • 05.50.+q
    Statistical physics and thermodynamics Lattice theory and statistics; Ising problems
  • 82.20.Wt
    Physical chemistry Chemical kinetics Computational modeling; simulation
  • 05.70.Jk
    Statistical physics and thermodynamics Thermodynamics Critical point phenomena
  • YEAR: 1995

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (45)
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