Dynamical properties of heterogeneous nucleation of parallel hard squares

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dc.contributor.author González Pinto, Miguel
dc.contributor.author Martínez-Ratón, Yuri
dc.contributor.author Velasco, Enrique
dc.date.accessioned 2020-05-26T07:36:40Z
dc.date.available 2020-05-26T07:36:40Z
dc.date.issued 2017-11-22
dc.identifier.bibliographicCitation Soft Matter, (2017), 13(48), 9246-9258.
dc.identifier.issn 1744-683X
dc.identifier.uri http://hdl.handle.net/10016/30499
dc.description.abstract We use the Dynamic Density-Functional Formalism and the Fundamental Measure Theory as applied to a fluid of parallel hard squares to study the dynamics of heterogeneous growth of non-uniform phases with columnar and crystalline symmetries. The hard squares are (i) confined between soft repulsive walls with a square symmetry, or (ii) exposed to external potentials that mimic the presence of obstacles with circular, square, rectangular or triangular symmetries. For the first case the final equilibrium profile of a well commensurated cavity consists of a crystal phase with highly localized particles in concentric square layers at the nodes of a slightly deformed square lattice. We characterize the growth dynamics of the crystal phase by quantifying the interlayer and intralayer fluxes and the non-monotonicity of the former, the saturation time, and other dynamical quantities. The interlayer fluxes are much more monotonic in time, and dominant for poorly commensurated cavities, while the opposite is true for well commensurated cells: although smaller, the time evolution of interlayer fluxes is much more complex, presenting strongly damped oscillations which dramatically increase the saturation time. We also study how the geometry of the obstacle affects the symmetry of the final equilibrium non-uniform phase (columnar vs. crystal). For obstacles with fourfold symmetry, (circular and square) the crystal is more stable, while the columnar phase is stabilized for obstacles without this symmetry (rectangular or triangular). We find that, in general, density waves of columnar symmetry grow from the obstacle. However, additional particle localization along the wavefronts gives rise to a crystalline structure which is conserved for circular and square obstacles, but destroyed for the other two obstacles where columnar symmetry is restored.
dc.description.sponsorship Financial support from MINECO (Spain) under grants FIS2013-47350-C5-1-R and FIS2015-66523-P are acknowledged.
dc.format.extent 12
dc.language.iso eng
dc.publisher Royal Society of Chemistry
dc.rights This journal is © The Royal Society of Chemistry 2017
dc.subject.other Dynamic Density Functional Theory
dc.subject.other Fundamental Measure Theory
dc.subject.other Hard squares
dc.subject.other Heterogeneous nucleation
dc.title Dynamical properties of heterogeneous nucleation of parallel hard squares
dc.type article
dc.description.status Publicado
dc.subject.eciencia Matemáticas
dc.subject.eciencia Materiales
dc.identifier.doi http://dx.doi.org/10.1039/C7SM01857F
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. FIS2013-47350-C5-1-R
dc.relation.projectID Gobierno de España. FIS2015-66523-P
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 9246
dc.identifier.publicationissue 48
dc.identifier.publicationlastpage 9258
dc.identifier.publicationtitle Soft Matter
dc.identifier.publicationvolume 13
dc.identifier.uxxi AR/0000022363
dc.contributor.funder Ministerio de Economía y Competitividad (España)
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