Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4

The data that support the findings of this study are available from the GitHub repository at https://github.com/hobdaylab/choline_based_plastic_crystals

Detalhes bibliográficos
Autores: Levinsky, Joshua J. B., Grover, Shivani, Partridge, Phillippa, Dempsey, Eliza K., Charkiolakis, Emmanouil K., Gracia, David, Evangelisti, Marco, McMonagle, Charles J., Hobday, Claire L.
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2026
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::cd148c1470b987074fbf15a70bc2447e
Acesso em linha:http://hdl.handle.net/10261/429707
Access Level:Acceso aberto
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dc.title.none.fl_str_mv Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
title Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
spellingShingle Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
Levinsky, Joshua J. B.
title_short Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
title_full Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
title_fullStr Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
title_full_unstemmed Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
title_sort Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4
dc.creator.none.fl_str_mv Levinsky, Joshua J. B.
Grover, Shivani
Partridge, Phillippa
Dempsey, Eliza K.
Charkiolakis, Emmanouil K.
Gracia, David
Evangelisti, Marco
McMonagle, Charles J.
Hobday, Claire L.
author Levinsky, Joshua J. B.
author_facet Levinsky, Joshua J. B.
Grover, Shivani
Partridge, Phillippa
Dempsey, Eliza K.
Charkiolakis, Emmanouil K.
Gracia, David
Evangelisti, Marco
McMonagle, Charles J.
Hobday, Claire L.
author_role author
author2 Grover, Shivani
Partridge, Phillippa
Dempsey, Eliza K.
Charkiolakis, Emmanouil K.
Gracia, David
Evangelisti, Marco
McMonagle, Charles J.
Hobday, Claire L.
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv UK Research and Innovation
University of Edinburgh
Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Gobierno de Aragón
Engineering and Physical Sciences Research Council (UK)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description The data that support the findings of this study are available from the GitHub repository at https://github.com/hobdaylab/choline_based_plastic_crystals
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
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dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/429707
url http://hdl.handle.net/10261/429707
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2024-2027/PID2024-159457OB-C21
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001286-S
The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.1039/D5TA05423K
https://doi.org/10.1039/D5TA05423K
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (UK)
publisher.none.fl_str_mv Royal Society of Chemistry (UK)
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
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spelling Understanding the barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4and [choline]2ZnCl4Levinsky, Joshua J. B.Grover, ShivaniPartridge, PhillippaDempsey, Eliza K.Charkiolakis, Emmanouil K.Gracia, DavidEvangelisti, MarcoMcMonagle, Charles J.Hobday, Claire L.The data that support the findings of this study are available from the GitHub repository at https://github.com/hobdaylab/choline_based_plastic_crystalsTraditional refrigeration methods based on vapour compression are environmentally damaging, prompting a need for greener alternatives. Hybrid ionic plastic crystals that exhibit order–disorder structural phase transitions around room temperature with large pressure-driven entropy and temperature changes have been identified as viable solid-state refrigerants. The characteristic dynamic disorder of plastic crystals complicates experimental structural probes and requires molecular dynamics simulations to gain insight into the disorder. However, the dynamics of the disordered phase are seldom unambiguously characterized and rarely linked to how they drive the phase transition. In this work, we investigate the barocaloric properties of choline-based plastic crystals [choline]2CoCl4 and [choline]2ZnCl4. Through comprehensive characterization via variable pressure–temperature diffraction and ab initio molecular dynamics simulations we show that the microscopic mechanism for the observed crystallographic disorder and entropy changes can be attributed to hydrogen bonding competition in the disordered orthorhombic (Pmcn) and ordered monoclinic (P21/c) phases. Our study illustrates the potential of choline-based plastic crystals as viable candidates for barocaloric refrigeration and shows that the combination of theoretical and experimental approaches presented here provides a comprehensive insight into the structural dynamics that drive competitive reversible adiabatic temperature and entropy changes at low working pressures.We acknowledge financial support from UK Research and Innovation (Future Leaders Fellowship MR/V026070/1 to C. L. H.) and the University of Edinburgh (Chancellor's Fellowship to C. L. H., doctoral studentships to P. P. and E. K. D.), Spanish Ministry of Science, Innovation and Universities (MICIU/AEI/10.13039/501100011033/FEDER, UE (PID2024-159457OB-C21, CEX2023-001286-S to M. E.). EKC and DG acknowledge financial supports from MICIU and Gobierno de Aragón, respectively, through their doctoral fellowships. We acknowledge further support in the form of access to the UK's ARCHER2 supercomputer through the UK Car-Parrinello consortium, which is funded by the Engineering and Physical Sciences Research Council (EP/X035891/1). We gratefully acknowledge the provision of synchrotron beamtime at the Swiss Norwegian Beamline at the European Synchrotron Radiation Facility (CH-6537).With funding from the Spanish government through the "Severo Ochoa Centre of Excellence" accreditation (CEX2023-001286-S).Peer reviewedRoyal Society of Chemistry (UK)UK Research and InnovationUniversity of EdinburghAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)Gobierno de AragónEngineering and Physical Sciences Research Council (UK)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/429707reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2024-2027/PID2024-159457OB-C21info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001286-SThe underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.1039/D5TA05423Khttps://doi.org/10.1039/D5TA05423KSíinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::cd148c1470b987074fbf15a70bc2447e2026-05-22T06:33:51Z
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