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Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures

Zykova-Timan, Tatyana and Horbach, Jürgen and Binder, Kurt (2010) Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures. Journal of Chemical Physics, 133 (1), 014705. American Institute of Physics (AIP). DOI: 10.1063/1.3455504 ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v133/i1/p014705_s1

Abstract

Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component Asakura-Oosawa (AO) model where the polymer's degrees of freedom are incorporated via an attractive part in the effective potential for the colloid-colloid interactions. For the considered AO model, the polymer reservoir packing fraction is eta(r)(p)=0.1 and the colloid-polymer size ratio is q sigma(p)/sigma=0.15 (with sigma(p) and sigma as the diameter of polymers and colloids, respectively). Inhomogeneous solid-liquid systems are prepared by placing the solid fcc phase in the middle of a rectangular simulation box, creating two interfaces with the adjoined bulk liquid. By analyzing the growth of the crystalline region at various pressures and for different system sizes, the coexistence pressure p(co) is obtained, yielding p(co)=11.576 k(B)T/sigma(3) for the hard-sphere system and p(co)=8.00 k(B)T/sigma(3) for the AO model (with k(B) as the Boltzmann constant and T as the temperature). Several order parameters are introduced to distinguish between solid and liquid phases and to describe the interfacial properties. From the capillary-wave broadening of the solid-liquid interface, the interfacial stiffness is obtained for the (100) crystalline plane, giving the values (gamma) over tilde approximate to 0.49 k(B)T/sigma(2) for the hard-sphere system and (gamma) over tilde approximate to 0.95 k(B)T/sigma(2) for the AO model.

Item URL in elib:https://elib.dlr.de/66110/
Document Type:Article
Title:Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Zykova-Timan, TatyanaUniversität MainzUNSPECIFIED
Horbach, JürgenMP, DLRUNSPECIFIED
Binder, KurtUniversität MainzUNSPECIFIED
Date:7 July 2010
Journal or Publication Title:Journal of Chemical Physics
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:133
DOI :10.1063/1.3455504
Page Range:014705
Publisher:American Institute of Physics (AIP)
ISSN:0021-9606
Status:Published
Keywords:3-DIMENSIONAL ISING-MODEL; INTERFACIAL FREE-ENERGY; ANISOTROPIC SURFACE-TENSION; CRYSTAL-MELT INTERFACES; COEXISTING PHASES; COMPUTER-SIMULATION; CAPILLARY WAVES; VAPOR INTERFACE; PROFILES; CRYSTALLIZATION
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W FR - Forschung unter Weltraumbedingungen (old)
DLR - Research area:Space
DLR - Program:W FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):W - Vorhaben Materialwissenschaftliche Forschung (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Horbach, Dr.rer.nat. Jürgen
Deposited On:05 Nov 2010 09:58
Last Modified:08 Mar 2018 18:42

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