{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T03:03:57Z","timestamp":1760151837433,"version":"build-2065373602"},"reference-count":74,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2022,4,16]],"date-time":"2022-04-16T00:00:00Z","timestamp":1650067200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/00313\/2020"],"award-info":[{"award-number":["UIDB\/00313\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Computational simulation of colloidal systems make use of empirical interaction potentials that are founded in well-established theory. In this work, we have performed parallel tempering Monte Carlo (PTMC) simulations to calculate heat capacity and to assess structural transitions, which may occur in charged colloidal clusters whose effective interactions are described by a sum of pair potentials with attractive short-range and repulsive long-range components. Previous studies on these systems have shown that the global minimum structure varies from spherical-type shapes for small-size clusters to Bernal spiral and \u201cbeaded-necklace\u201d shapes at intermediate and larger sizes, respectively. In order to study both structural transitions and dissociation, we have organized the structures appearing in the PTMC calculations by three sets according to their energy: (i) low-energy structures, including the global minimum; (ii) intermediate-energy \u201cbeaded-necklace\u201d motifs; (iii) high-energy linear and branched structures that characterize the dissociative clusters. We observe that, depending on the cluster, either peaks or shoulders on the heat\u2013capacity curve constitute thermodynamics signatures of dissociation and structural transitions. The dissociation occurs at T=0.20 for all studied clusters and it is characterized by the appearance of a significant number of linear structures, while the structural transitions corresponding to unrolling the Bernal spiral are quite dependent on the size of the colloidal system.<\/jats:p>","DOI":"10.3390\/molecules27082581","type":"journal-article","created":{"date-parts":[[2022,4,19]],"date-time":"2022-04-19T01:03:01Z","timestamp":1650330181000},"page":"2581","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Thermodynamic Signatures of Structural Transitions and Dissociation of Charged Colloidal Clusters: A Parallel Tempering Monte Carlo Study"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7088-189X","authenticated-orcid":false,"given":"Frederico V.","family":"Prudente","sequence":"first","affiliation":[{"name":"Instituto de F\u00edsica, Universidade Federal da Bahia, Salvador 40170-115, BA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8124-3156","authenticated-orcid":false,"given":"Jorge M. C.","family":"Marques","sequence":"additional","affiliation":[{"name":"CQC\u2013IMS, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2022,4,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0022-0248(01)01053-3","article-title":"Structure of the macromolecular solutions that generate crystals","volume":"232","author":"Tardieu","year":"2001","journal-title":"J. Cryst. Growth"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1016\/j.cocis.2004.01.008","article-title":"Protein interactions and association: An open challenge for colloid science","volume":"8","author":"Piazza","year":"2004","journal-title":"Curr. Opin. 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