{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T11:47:26Z","timestamp":1791978446579,"version":"4.4.0"},"reference-count":60,"publisher":"AIP Publishing","issue":"14","funder":[{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","doi-asserted-by":"publisher","award":["PIP1220210100546CO"],"award-info":[{"award-number":["PIP1220210100546CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","doi-asserted-by":"publisher","award":["PIP11220220100330CO"],"award-info":[{"award-number":["PIP11220220100330CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,10,14]]},"abstract":"<jats:p>We study the structural, thermophysical, and dynamical properties of molten MgCl2 over a wide temperature range using Ab Initio Molecular Dynamics (AIMD) and molecular dynamics simulations based on machine-learning interaction potentials (MLIPs). MLIPs can achieve near-AIMD accuracy at a fraction of the computational cost, enabling simulations of larger systems and longer timescales. This opens up the possibility of studying the system under out-of-equilibrium conditions, which in turn allows for the calculation of physical properties, such as the thermal conductivity or viscosity, that cannot be obtained reliably for the typical time and length scales accessible to AIMD. We follow two complementary approaches to develop and evaluate the MLIPs. First, we develop a Deep Potential (DP) from scratch using AIMD trajectories at different temperatures. Second, we also evaluate two out-of-the-box foundation models and a fine-tuned version of one of them. The fine-tuning is performed using configurations from the AIMD trajectories originally used to train the DP. We compare the predictions of the trained DP, the foundation models, and AIMD simulations with the available experimental data and provide a comprehensive calculation of the most important physical quantities of molten MgCl2. We compute densities, radial and angular distribution functions, thermal conductivity, heat capacity, viscosity, and diffusion coefficients over the 1000\u20131600\u00a0K temperature range. This range is relevant to important technological applications such as thermal energy storage, generation IV nuclear reactors, and concentrated solar power systems. Finally, we briefly review the accuracy and performance of the different MLIP versions used throughout the work.<\/jats:p>","DOI":"10.1063\/5.0356683","type":"journal-article","created":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T11:01:32Z","timestamp":1791975692000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Material and thermal properties of MgCl2 molten salt by\n                    <i>ab\u00a0initio<\/i>\n                    and machine-learning molecular-dynamics simulations"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-1853-0925","authenticated-orcid":false,"given":"Roberto","family":"Llovera","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsica de Materia Condensada, GIYA, CAC-CNEA 1 , Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina"},{"name":"CEMA, Laboratorio de Metrolog\u00eda de Radiois\u00f3topos, CAE-CNEA 2 , Av. Presb\u00edtero Juan Gonzalez y Arag\u00f3n 15, Ezeiza, Pcia. de Buenos Aires,","place":["Argentina"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7670-2664","authenticated-orcid":false,"given":"Mar\u00eda Andrea","family":"Barral","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica de Materia Condensada, GIYA, CAC-CNEA 1 , Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina"},{"name":"Centro At\u00f3mico Constituyentes, Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina 3"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7412-516X","authenticated-orcid":false,"given":"Ver\u00f3nica","family":"Vildosola","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica de Materia Condensada, GIYA, CAC-CNEA 1 , Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina"},{"name":"Centro At\u00f3mico Constituyentes, Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina 3"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Florencia","family":"Cantargi","sequence":"additional","affiliation":[{"name":"Centro At\u00f3mico Bariloche, Av. E. Bustillo, Km 9500 R8402AGP, San Carlos de Bariloche, R\u00edo Negro, Argentina 4"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4833-5999","authenticated-orcid":false,"given":"Claudio","family":"Pastorino","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica de Materia Condensada, GIYA, CAC-CNEA 1 , Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina"},{"name":"Centro At\u00f3mico Constituyentes, Av. Gral. Paz 1499, San Mart\u00edn B1650KNA, Pcia. de Buenos Aires, Argentina 3"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,10,14]]},"reference":[{"key":"2026101407012511900_c1","doi-asserted-by":"publisher","first-page":"1197","DOI":"10.3390\/en14041197","volume":"14","year":"2021","journal-title":"Energies"},{"key":"2026101407012511900_c2","unstructured":"US Department of Energy, Concentrated Solar Power Basics, https:\/\/www.energy.gov\/cmei\/systems\/concentrating-solar-thermal-power-basics"},{"key":"2026101407012511900_c3","unstructured":"IAEA, What are Molten Salt Reactors?, https:\/\/www.iaea.org\/newscenter\/news\/what-are-molten-salt-reactors"},{"key":"2026101407012511900_c4","doi-asserted-by":"publisher","first-page":"114090","DOI":"10.1016\/j.solener.2025.114090","volume":"303","year":"2026","journal-title":"Sol. Energy"},{"key":"2026101407012511900_c5","doi-asserted-by":"publisher","first-page":"113531","DOI":"10.1016\/j.solmat.2025.113531","volume":"286","year":"2025","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"2026101407012511900_c6","doi-asserted-by":"publisher","first-page":"6359","DOI":"10.1021\/acs.jpcb.1c01065","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026101407012511900_c7","unstructured":"Oak Ridge National Laboratory, Molten Salt Database, https:\/\/msd.ornl.gov"},{"key":"2026101407012511900_c8","unstructured":"NIST, ACerS-NIST Phase Equilibria Diagrams Database\u2014SRD 31, 2026, https:\/\/data.nist.gov\/od\/id\/mds00gnkqh"},{"key":"2026101407012511900_c9","unstructured":"Thermo-Calc Software, Thermo-Calc Software, 2026, https:\/\/thermocalc.com\/"},{"key":"2026101407012511900_c10","first-page":"311","article-title":"Thermodynamic and transport properties for molten salts","volume":"17","year":"1988","journal-title":"J.\u00a0Phys. Chem. Ref. Data"},{"key":"2026101407012511900_c11","doi-asserted-by":"publisher","first-page":"118147","DOI":"10.1016\/j.molliq.2021.118147","volume":"346","year":"2022","journal-title":"J.\u00a0Mol. Liq."},{"key":"2026101407012511900_c12","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1149\/199941.0313PV","volume":"41","year":"1999","journal-title":"ECS Proc. Vol."},{"key":"2026101407012511900_c13","doi-asserted-by":"publisher","first-page":"1700","DOI":"10.1021\/ja01249a014","volume":"65","year":"1943","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026101407012511900_c14","doi-asserted-by":"publisher","first-page":"977","DOI":"10.1088\/0022-3719\/17\/6\/006","volume":"17","year":"1984","journal-title":"J.\u00a0Phys. C: Solid State Phys."},{"key":"2026101407012511900_c15","first-page":"34","year":"1975","journal-title":"Teplofiz. Issled. Zhidk."},{"key":"2026101407012511900_c16","first-page":"11","article-title":"Thermal conductivity of molten and crystalline alkali-earth chlorides near phase transition temperature","year":"2005","journal-title":"Rasplavy"},{"key":"2026101407012511900_c17","first-page":"677","volume":"24","year":"1992","journal-title":"High Temp.\u2014High Pressures"},{"key":"2026101407012511900_c18","volume-title":"Perry\u2019s Chemical Engineers\u2019 Handbook","author":"Green","year":"2019","edition":"9"},{"key":"2026101407012511900_c19","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1021\/je00030a006","volume":"27","year":"1982","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2026101407012511900_c20","doi-asserted-by":"publisher","first-page":"113409","DOI":"10.1016\/j.commatsci.2024.113409","volume":"246","year":"2025","journal-title":"Comput. Mater. Sci."},{"key":"2026101407012511900_c21","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1016\/j.solmat.2014.03.028","volume":"126","year":"2014","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"2026101407012511900_c22","doi-asserted-by":"publisher","first-page":"111478","DOI":"10.1016\/j.solmat.2021.111478","volume":"236","year":"2022","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"2026101407012511900_c23","doi-asserted-by":"publisher","first-page":"112063","DOI":"10.1016\/j.molliq.2019.112063","volume":"298","year":"2020","journal-title":"J.\u00a0Mol. Liq."},{"key":"2026101407012511900_c24","doi-asserted-by":"publisher","first-page":"111130","DOI":"10.1016\/j.solmat.2021.111130","volume":"228","year":"2021","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"2026101407012511900_c25","doi-asserted-by":"publisher","first-page":"153916","DOI":"10.1016\/j.jnucmat.2022.153916","volume":"570","year":"2022","journal-title":"J.\u00a0Nucl. Mater."},{"key":"2026101407012511900_c26","doi-asserted-by":"publisher","first-page":"154601","DOI":"10.1016\/j.jnucmat.2023.154601","volume":"585","year":"2023","journal-title":"J.\u00a0Nucl. Mater."},{"key":"2026101407012511900_c27","doi-asserted-by":"publisher","first-page":"1120","DOI":"10.1038\/s43588-025-00930-6","volume":"5","year":"2025","journal-title":"Nat. Comput. Sci."},{"key":"2026101407012511900_c28","doi-asserted-by":"publisher","first-page":"143001","DOI":"10.1103\/physrevlett.120.143001","volume":"120","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2026101407012511900_c29","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/physrevlett.98.146401","volume":"98","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2026101407012511900_c30","doi-asserted-by":"publisher","first-page":"12828","DOI":"10.1002\/anie.201703114","volume":"56","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026101407012511900_c31","doi-asserted-by":"publisher","first-page":"124107","DOI":"10.1063\/5.0083669","volume":"156","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026101407012511900_c32","doi-asserted-by":"publisher","first-page":"178","DOI":"10.1016\/j.cpc.2018.03.016","volume":"228","year":"2018","journal-title":"Comput. Phys. Commun."},{"key":"2026101407012511900_c33","doi-asserted-by":"publisher","first-page":"5559","DOI":"10.1021\/acs.jctc.2c00102","volume":"18","year":"2022","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026101407012511900_c34","doi-asserted-by":"publisher","first-page":"4375","DOI":"10.1021\/acs.jctc.5c00340","volume":"21","year":"2025","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026101407012511900_c35","doi-asserted-by":"publisher","first-page":"184110","DOI":"10.1063\/5.0297006","volume":"163","year":"2025","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026101407012511900_c36","doi-asserted-by":"publisher","first-page":"17598","DOI":"10.1021\/jacs.4c07099","volume":"147","year":"2025","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026101407012511900_c37","doi-asserted-by":"publisher","first-page":"7280","DOI":"10.1038\/s41467-025-62450-1","volume":"16","year":"2025","journal-title":"Nat. Commun."},{"key":"2026101407012511900_c38","doi-asserted-by":"publisher","first-page":"1031","DOI":"10.1038\/s42256-023-00716-3","volume":"5","year":"2023","journal-title":"Nat. Mach. Intell."},{"key":"2026101407012511900_c39","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/physrevb.47.558","volume":"47","year":"1993","journal-title":"Phys. Rev. B"},{"key":"2026101407012511900_c40","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"2026101407012511900_c41","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/physrevb.54.11169","volume":"54","year":"1996","journal-title":"Phys. Rev. B"},{"key":"2026101407012511900_c42","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2026101407012511900_c43","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026101407012511900_c44","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","year":"2011","journal-title":"J.\u00a0Comput. Chem."},{"key":"2026101407012511900_c45","doi-asserted-by":"publisher","first-page":"809","DOI":"10.1103\/physrev.71.809","volume":"71","year":"1947","journal-title":"Phys. Rev."},{"key":"2026101407012511900_c46","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1073\/pnas.30.9.244","volume":"30","year":"1944","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026101407012511900_c47","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2026101407012511900_c48","doi-asserted-by":"publisher","first-page":"6082","DOI":"10.1063\/1.473271","volume":"106","year":"1997","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026101407012511900_c49","first-page":"11423","volume-title":"Advances in Neural Information Processing Systems","author":"Koyejo","year":"2022"},{"key":"2026101407012511900_c50","doi-asserted-by":"publisher","first-page":"011002","DOI":"10.1063\/1.4812323","volume":"1","year":"2013","journal-title":"APL Mater."},{"key":"2026101407012511900_c51","unstructured":"A. D.\n            Kaplan\n          , R.Liu, J.Qi, T. W.Ko, B.Deng, J.Riebesell, G.Ceder, K. A.Persson, and S. P.Ong, arXiv:2503.04070 [cond-mat.mtrl-sci] (2025)."},{"key":"2026101407012511900_c52","unstructured":"I.\n            Batatia\n          , C.Lin, J.Hart, E.Kasoar, A. M.Elena, S. W.Norwood, T.Wolf, and G.Cs\u00e1nyi, \u201cCross learning between electronic structure theories for unifying molecular, surface, and inorganic crystal foundation force fields,\u201d arXiv:2510.25380 [physics.chem-ph] (2025)."},{"key":"2026101407012511900_c53","doi-asserted-by":"publisher","first-page":"642","DOI":"10.1038\/s43588-026-00996-w","volume":"6","year":"2026","journal-title":"Nat. Comput. Sci."},{"key":"2026101407012511900_c54","unstructured":"M. M.\n            Bronstein\n          , J.Bruna, T.Cohen, and P.Velickovic, arXiv:2104.13478 (2021)."},{"key":"2026101407012511900_c55","doi-asserted-by":"publisher","first-page":"6833","DOI":"10.1088\/0953-8984\/5\/37\/004","volume":"5","year":"1993","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2026101407012511900_c56","doi-asserted-by":"publisher","article-title":"Challenging the reliability of experimental data in materials design for thermal energy storage: The need for predictive approaches","year":"2026","DOI":"10.2139\/ssrn.6334064"},{"key":"2026101407012511900_c57","doi-asserted-by":"publisher","first-page":"746","DOI":"10.3390\/en14030746","volume":"14","year":"2021","journal-title":"Energies"},{"key":"2026101407012511900_c58","doi-asserted-by":"publisher","first-page":"123273","DOI":"10.1016\/j.ijheatmasstransfer.2022.123273","volume":"196","year":"2022","journal-title":"Int. J. Heat Mass Transfer"},{"key":"2026101407012511900_c59","doi-asserted-by":"publisher","first-page":"125821","DOI":"10.1016\/j.molliq.2024.125821","volume":"412","year":"2024","journal-title":"J.\u00a0Mol. Liq."},{"key":"2026101407012511900_c60","doi-asserted-by":"publisher","first-page":"2000180","DOI":"10.1002\/adts.202000180","volume":"3","year":"2020","journal-title":"Adv. Theory Simul."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0356683\/21170336\/144503_1_5.0356683.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0356683\/21170336\/144503_1_5.0356683.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T11:01:38Z","timestamp":1791975698000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/165\/14\/144503\/3406499\/Material-and-thermal-properties-of-MgCl2-molten"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,14]]},"references-count":60,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2026,10,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0356683","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2026,10,14]]},"published":{"date-parts":[[2026,10,14]]},"article-number":"144503"}}