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. 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
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.
|Title:||Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures|
|Date:||7 July 2010|
|Journal or Publication Title:||Journal of Chemical Physics|
|In Open Access:||No|
|In ISI Web of Science:||Yes|
|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)|
|Institutes and Institutions:||Institute of Materials Physics in Space|
|Deposited By:||Dr.rer.nat. Jürgen Horbach|
|Deposited On:||05 Nov 2010 09:58|
|Last Modified:||07 Feb 2013 20:29|
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