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dc.contributor.author
Bertoldi, Dalía Surena
dc.contributor.author
Millán, Emmanuel Nicolás
dc.contributor.author
Fernandez Guillermet, Armando Jorge
dc.date.available
2017-12-28T17:55:18Z
dc.date.issued
2017-08
dc.identifier.citation
Fernandez Guillermet, Armando Jorge; Millán, Emmanuel Nicolás; Bertoldi, Dalía Surena; Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling; Pergamon-Elsevier Science Ltd.; Journal of Physics and Chemistry of Solids; 111; 8-2017; 286-293
dc.identifier.issn
0022-3697
dc.identifier.uri
http://hdl.handle.net/11336/31834
dc.description.abstract
The paper presents a thermodynamic study of the melting transition in Au nano-clusters with a number of atoms (N) in the range 103 < N <106 using a Molecular Dynamics (MD) technique. This range of sizes allows an analysis of the relations between the properties of the clusters and macroscopic Au. Four steps in the progress of the transition occurring upon heating are identified on thermodynamic and structural basis, and the corresponding temperature ranges are determined. In particular, the step where most of the transition takes place (the “melting step”) is identified and described in terms of the change in the relative amount of two kinds of atoms, viz., those forming solid phase-like (SPL) aggregates and those in the liquid phase-like (LPL) aggregates. The energy and entropy change involved in the “melting step” are established as a function of N. These properties are used to evaluate the temperature T0 at which the SPL and the LPL have equal values of the Helmholtz energy. Furthermore, the possibility of describing the thermodynamics of the “melting step” by means of a formalism involving an isomerization-type reaction between the atoms in the SPL and the LPL is explored. To this aim, an equilibrium constant (Keq) involving the concentration of such types of atoms is introduced. Finally, it is shown that a thermodynamic, van't Hoff analysis of the size-dependence of Keq yields values of the T0 temperature which are in very good agreement with those obtained from the energy and entropy values.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd.
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Nanostructures
dc.subject
Metals
dc.subject
Molecular Dynamics
dc.subject
Phase Transitions
dc.subject
Thermodinamics Properties
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-12-19T18:37:56Z
dc.journal.volume
111
dc.journal.pagination
286-293
dc.journal.pais
Países Bajos
dc.journal.ciudad
amsterdam
dc.description.fil
Fil: Bertoldi, Dalía Surena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación y Desarrollo En Ingeniería de Procesos, Biotecnología y Energias Alternativas. Universidad Nacional del Comahue. Instituto de Investigación y Desarrollo En Ingeniería de Procesos, Biotecnología y Energias Alternativas; Argentina
dc.description.fil
Fil: Millán, Emmanuel Nicolás. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina
dc.description.fil
Fil: Fernandez Guillermet, Armando Jorge. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
dc.journal.title
Journal of Physics and Chemistry of Solids
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S002236971730848X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jpcs.2017.08.010
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S002236971730848X?via%3Dihub


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