Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations
Choline chloride (ChCl) is used extensively as a hydrogen bond donor in deep eutectic solvents (DESs). However, determining its melting properties experimentally is challenging due to decomposition upon melting, leading to widely varying literature values. Accurate melting properties are crucial for understanding the solid-liquid phase behavior of ChCl-containing DESs. Here, we employ molecular dynamics simulations to compute the phase transitions of ChCl, testing a variety of atomistic force fields. We find that the results are sensitive to the choice of force field, but a melting temperature of 627 K and a melting enthalpy of 7.8 kJ/mol seem most reasonable, in good agreement with some literature values. We suggest these as the likely melting properties of ChCl, though the results are tentative due to limited experimental data for the liquid ChCl phase.
Authors
- Gabriela B. Correa (ORCID: https://orcid.org/0000-0003-1974-7502)
- Dinis O. Abranches (ORCID: https://orcid.org/0000-0003-0097-2072)
- Eliseo Marin‐Rimoldi (ORCID: https://orcid.org/0000-0003-1721-4366)
- Edward Joseph Maginn (ORCID: https://orcid.org/0000-0002-6309-1347)
- Frederico Wanderley Tavares (ORCID: https://orcid.org/0000-0001-8108-1719)
- Yong Zhang (ORCID: https://orcid.org/0000-0003-3988-5961)
Institutions
- University of Notre Dame (US)
- Universidade Federal do Rio de Janeiro (BR)
- University of Aveiro (PT)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2024-11-18
- DOI
- https://doi.org/10.1021/acs.jpclett.4c03051
- Citations
- 3
- Primary Topic
- Ionic liquids properties and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.32
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro
- Ministério da Ciência, Tecnologia e Ensino Superior
- Agência Nacional do Petróleo, Gás Natural e Biocombustíveis
- Fundação para a Ciência e a Tecnologia
- Basic Energy Sciences