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Epsomite dehydration: A molecular dynamics study
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DOI：10.1016/j.est.2018.10.005.png)
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摘要
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Salt hydrates such as epsomite (MgSO4 center dot 7H(2)O) has recently found potential applications in the area of seasonal energy storage systems due to its high energy storage density and wide availability. These materials can be used to store solar energy during summer and regenerate it during winter for room/water heating using reversible dehydration/hydration reaction. During dehydration, these materials undergo substantial changes in crystal structure, and it poses a problem with the reusability of the material. Here a molecular dynamics study is presented to understand the changes in crystal structure as a function of dehydration. Besides, the vacant fraction, RDFs are also studied as a function of dehydration. These results show that the dehydration is a diffusion limited process. The effect of hydrogen bonds on dehydration is also tested by switching off the hydrogen bond. The dehydration rates appear to be faster when hydrogen bonds are switched off proving the previous understanding that the hydrogen bonds slow down the dehydration kinetics in salts hydrates.
Keyword:
ReaxFF
Epsomite
Molecular dynamics
Energy storage
Salt hydrates
Epsomite
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9.8
论文数:
2.3W
被引数:
10.1W
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