elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Impressum | Kontakt | English
Schriftgröße: [-] Text [+]

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

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

Dieses Archiv kann nicht den gesamten Text zur Verfügung stellen.

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

Kurzfassung

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.

Dokumentart:Zeitschriftenbeitrag
Titel:Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures
Autoren:
AutorenInstitution oder E-Mail-Adresse der Autoren
Zykova-Timan, TatyanaUniversität Mainz
Horbach, JürgenMP, DLR
Binder, KurtUniversität Mainz
Datum:7 Juli 2010
Erschienen in:Journal of Chemical Physics
Referierte Publikation:Ja
In Open Access:Nein
In SCOPUS:Ja
In ISI Web of Science:Ja
Band:133
DOI :10.1063/1.3455504
Seitenbereich:
ISSN:0021-9606
Status:veröffentlicht
Stichwörter:3-DIMENSIONAL ISING-MODEL; INTERFACIAL FREE-ENERGY; ANISOTROPIC SURFACE-TENSION; CRYSTAL-MELT INTERFACES; COEXISTING PHASES; COMPUTER-SIMULATION; CAPILLARY WAVES; VAPOR INTERFACE; PROFILES; CRYSTALLIZATION
HGF - Forschungsbereich:Verkehr und Weltraum (alt)
HGF - Programm:Weltraum (alt)
HGF - Programmthema:W FR - Forschung unter Weltraumbedingungen (alt)
DLR - Schwerpunkt:Weltraum
DLR - Forschungsgebiet:W FR - Forschung unter Weltraumbedingungen
DLR - Teilgebiet (Projekt, Vorhaben):W - Vorhaben Materialwissenschaftliche Forschung (alt)
Standort: Köln-Porz
Institute & Einrichtungen:Institut für Materialphysik im Weltraum
Hinterlegt von: Dr.rer.nat. Jürgen Horbach
Hinterlegt am:05 Nov 2010 09:58
Letzte Änderung:07 Feb 2013 20:29

Nur für Mitarbeiter des Archivs: Kontrollseite des Eintrags

Blättern
Suchen
Hilfe & Kontakt
Informationen
electronic library verwendet EPrints 3.3.12
Copyright © 2008-2013 Deutsches Zentrum für Luft- und Raumfahrt (DLR). Alle Rechte vorbehalten.