An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl2

Duemmler, Kai; Woods, Michael Ellis; Karlsson, Toni Y.; Gakhar, Ruchi; Beeler, Benjamin W.

doi:10.1016/j.jnucmat.2022.153916

An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl₂

Journal Article · Thu Jul 21 00:00:00 EDT 2022 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2022.153916· OSTI ID:1903510

Duemmler, Kai ^[1]; ^[2]; ^[2]; ^[2]; Beeler, Benjamin W. ^[3]

North Carolina State Univ., Raleigh, NC (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)
North Carolina State Univ., Raleigh, NC (United States); Idaho National Lab. (INL), Idaho Falls, ID (United States)

Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl₂ is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl₂ are computed via AIMD calculations to supplement the limited experimental studies in the literature. Here a wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl₂ were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl₂ as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl₂ composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl₂ at a rate of 2.85 J/mol-K per 10 mol% of MgCl₂. Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1903510

Alternate ID(s):: OSTI ID: 1962108

Report Number(s):: INL/JOU-22-66001-Rev001

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 570; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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