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Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials.

ABSTRACT: We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO₂. Our molecular dynamics simulations focus on melts of LiNO₃, NaNO₃, KNO₃, and the triple eutectic mixture Li_0.38Na_0.18K_0.44NO₃ on the surface of MgO to provide atomic scale details of adsorbed layers and to rationalize interface energies. On this basis, a thermodynamic model is elaborated to characterize the effect of nitrate melts on the dehydration of Mg(OH)₂ and to quantitatively explain the difference in dehydration temperatures of intact and LiNO₃-doped Mg(OH)₂.

SUBMITTER: Shkatulov A

PROVIDER: S-EPMC9118408 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials.

Shkatulov Alexandr A Becit Bahanur B Zahn Dirk D

ACS omega 20220502 19

We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO2. Our molecular dynamics simulations focus on melts of LiNO3, NaNO3, KNO3, and the triple eutectic mixture Li0.38Na0.18K0.44NO3 on the surface of MgO to provide atomic scale details of adsorbed layers and to rationalize interface ...[more]

PMID: 35601303

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