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dc.contributor.authorSibug-Aga, Rachel
dc.contributor.authorLaird, Brian Bostian
dc.date.accessioned2014-12-17T15:39:09Z
dc.date.available2014-12-17T15:39:09Z
dc.date.issued2002-10-15
dc.identifier.citationSibug-Aga, Rachel; Laird, Brian Bostian. (2002). "Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid." Physical Review B, 66(14):14106. http://dx.doi.org/10.1103/PhysRevB.66.144106.
dc.identifier.issn1098-0124
dc.identifier.urihttp://hdl.handle.net/1808/16141
dc.descriptionThis is the publisher's version, also available electronically from http://journals.aps.org/prb/abstract/10.1103/PhysRevB.66.144106.
dc.description.abstractMolecular-dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with an NaCl structure and its coexisting binary hard-sphere fluid. The diameter ratio of the two types of hard spheres making up the mixture is α=0.414. This work complements our earlier interface simulations [J. Chem. Phys. 116, 3410 (2002)] for the same diameter ratio at lower pressures where the smaller component is immiscible in the solid and the fluid mixture coexists with a pure fcc crystal of large particles. Density profiles and diffusion coefficient profiles are presented for the AB interfacial system. We find that for this system, the transition from crystallike to fluidlike behavior of both the density and diffusion constant profiles occurs over a narrower region than that seen in our previous studies of the fcc/binary fluid system. But similar to what was found in the fcc/binary fluid interface the transition region for the large particle diffusion constant is shifted about 1.0σA toward the fluid phase relative to that for the small particles.
dc.publisherAmerican Physical Society
dc.titleStructure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid
dc.typeArticle
kusw.kuauthorSibug-Aga, Rachel
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistry
dc.identifier.doi10.1103/PhysRevB.66.144106
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item does not meet KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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