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Monte Carlo simulations of a two-dimensional hard dimer system

Technical Report:

Abstract

Monte Carlo simulations of a system of two-dimensional hard, homonuclear dimers are reported. The equation-of-state, structural and orientational properties, and the free energy were computed for the fluid phase and several crystalline and non-crystalline (non-periodic) solid structures. The differences in the Gibbs free energy between the various solid structures were found not to exceed 0.1k{sub B}T per particle. This is much less than the contribution to the entropy per particle due to degeneracy of the `ground state` of the non-periodic solid which amounts to 0.857k{sub B}T. Hence, the thermodynamically stable solid structure of the system corresponds to a set of non-periodic arrangements of the molecular centres of mass and orientations. The coexistence pressure of the non-periodic solid and fluid is determined; it is located within the observed narrow hysteresis region. It is shown that structures of the crystalline solids are well approximated by a simple lattice model. (author). 40 refs, 15 figs, 7 tabs.
Authors:
Wojciechowski, K W; [1]  Branka, A C; [2]  Frenkel, D [3] 
  1. International Centre for Theoretical Physics, Trieste (Italy)
  2. Polish Academy of Sciences, Poznan (Poland). Inst. of Molecular Physics
  3. F.O.M. Inst. for Atomic and Molecular Physics, Amsterdam (Netherlands)
Publication Date:
Sep 01, 1992
Product Type:
Technical Report
Report Number:
IC-92/278
Reference Number:
SCA: 664000; 665000; PA: AIX-24:009132; SN: 93000933537
Resource Relation:
Other Information: PBD: Sep 1992
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIMERS; EQUATIONS OF STATE; FREE ENERGY; FREE ENTHALPY; MELTING POINTS; MONTE CARLO METHOD; 664000; 665000; ATOMIC AND MOLECULAR PHYSICS; PHYSICS OF CONDENSED MATTER
OSTI ID:
10119783
Research Organizations:
International Centre for Theoretical Physics (ICTP), Trieste (Italy)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE93613535; TRN: XA9233079009132
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
INIS
Size:
[37] p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Wojciechowski, K W, Branka, A C, and Frenkel, D. Monte Carlo simulations of a two-dimensional hard dimer system. IAEA: N. p., 1992. Web.
Wojciechowski, K W, Branka, A C, & Frenkel, D. Monte Carlo simulations of a two-dimensional hard dimer system. IAEA.
Wojciechowski, K W, Branka, A C, and Frenkel, D. 1992. "Monte Carlo simulations of a two-dimensional hard dimer system." IAEA.
@misc{etde_10119783,
title = {Monte Carlo simulations of a two-dimensional hard dimer system}
author = {Wojciechowski, K W, Branka, A C, and Frenkel, D}
abstractNote = {Monte Carlo simulations of a system of two-dimensional hard, homonuclear dimers are reported. The equation-of-state, structural and orientational properties, and the free energy were computed for the fluid phase and several crystalline and non-crystalline (non-periodic) solid structures. The differences in the Gibbs free energy between the various solid structures were found not to exceed 0.1k{sub B}T per particle. This is much less than the contribution to the entropy per particle due to degeneracy of the `ground state` of the non-periodic solid which amounts to 0.857k{sub B}T. Hence, the thermodynamically stable solid structure of the system corresponds to a set of non-periodic arrangements of the molecular centres of mass and orientations. The coexistence pressure of the non-periodic solid and fluid is determined; it is located within the observed narrow hysteresis region. It is shown that structures of the crystalline solids are well approximated by a simple lattice model. (author). 40 refs, 15 figs, 7 tabs.}
place = {IAEA}
year = {1992}
month = {Sep}
}