Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/91174
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dc.contributor.authorGuimarães, M. N.-
dc.contributor.authorAlmeida, M. M. de-
dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorPrudente, F. V.-
dc.date.accessioned2020-10-10T19:22:14Z-
dc.date.available2020-10-10T19:22:14Z-
dc.date.issued2020-05-20-
dc.identifier.urihttp://hdl.handle.net/10316/91174-
dc.description.abstractWe present a thermodynamic perspective of the microsolvation of ions by rare gas atoms, which is based on parallel tempering Monte Carlo (PTMC) simulations. This allows the establishment of a clear relationship between the structure of the solvation shells and the heat capacity (CV) as a function of the number of individual solvent species. The dependence of CV on the temperature allows the identification of the internal structure rearrangements and the onset of partial or total melting of the clusters. As an application, we have employed the PTMC technique to study the thermodynamic properties of clusters resulting from the microsolvation of Li+ by argon atoms. Specifically, calculations have been carried out for the clusters Li+Arn (n = 4-18, 33, 34, and 38) by applying two different potential energy surfaces (PESs): one includes only two-body interactions, while the other also incorporates three-body contributions. Whenever possible, we compare the present thermodynamic results with global optimization studies carried out previously (F. V. Prudente, J. M. C. Marques and F. B. Pereira, Phys. Chem. Chem. Phys., 2017, 19, 25707; W. S. Jesus et al., Int. J. Quantum Chem., 2019, 119, e25860). We conclude that the melting process arises for lower temperatures when the model PES accounts for three-body interactions. Additionally, we characterize the melting processes of the first and second solvation shells. For some specific clusters, structural rearrangements of the most external argon atoms are observed at very low temperatures.pt
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico” (CNPq) for grants (311093/2016-7). Laboratório de Computação Avançada, Universidade de Coimbra. Centro Nacional de Computação, Universidade Federal do Rio Grande do Sul.pt
dc.language.isoengpt
dc.publisherRoyal Society of Chemistrypt
dc.relationinfo:eu-repo/grantAgreement/FCT/UID/QUI/00313/2019pt
dc.rightsembargoedAccesspt
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt
dc.titleA thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argonpt
dc.typearticle-
degois.publication.firstPage10882pt
degois.publication.lastPage10892pt
degois.publication.issue19pt
degois.publication.titlePhysical Chemistry Chemical Physics : PCCPpt
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP01283A#!divAbstractpt
dc.peerreviewedyespt
dc.identifier.doi10.1039/d0cp01283apt
degois.publication.volume22pt
dc.date.embargo2021-05-20*
uc.date.periodoEmbargo365pt
item.grantfulltextembargo_20210520-
item.fulltextCom Texto completo-
item.languageiso639-1en-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.parentresearchunitFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.orcid0000-0002-8124-3156-
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais
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