A Computational Investigation of Hydrated Magnesium Sulfate Clusters and their FAU Composites for Improved Thermochemical Energy Storage
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Date
2024-06
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Addis Ababa University
Abstract
The effective use of renewable energy sources and the decrease of greenhouse gas emissions are greatly dependent on thermal energy storage, or TES. We report a computational method for examining the hydrate clusters of hydrated magnesium sulfate (MgSO4) and their compounds with faujasite zeolite (FAU) for enhanced performance in thermoelectric sensing (TES). The optimal hydration states and structural characteristics of the hydrated MgSO4 clusters were revealed through modeling with density functional theory (DFT) calculations. Molecular dynamics techniques were used for optimization of composite structure implemented by Vienna Ab initio Simulation Package (VASP) software. After this, the TES capacity, reversibility, and thermal conductivity of the MgSO4 hydrate-FAU composites were assessed. As a result of their superior heat storage properties over their constituent parts, composite materials are a strong contender for advanced thermal energy storage applications, according to the research. This method of computational research gives a logical way to create high-performance thermoelectric solar materials while also shedding light on the interactions at the molecular level.
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Composite Structure, DFT, FAU-Zeolite, Hydrated Magnesium Sulfate, MD, Thermal Energy Storage