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Simulation of energy storage materials

Why we should focus on energy storage materials? The recent increase in the oil price, collaborated with increased funding from governments had an enhancing effect on research topics related to renewable energy and everything related to that. A few examples are: solar cells, energy storage, batteries, fuel cells, thermoelectrics, supercapacitors, high performance catalysts etc. Even though oil prices suffered a slash in prices in recent months, this will not stop greenhouse gas emissions and the consumption of our limited resources. Solar cells and batteries (together with fuel cells) are gaining traction in wide industrial applications and not only (one example is Tesla Motors). However, renewable energy alternatives based on solar power will have one way or another fix the issue of the storage of the energy they produce. Developing energy storage devices is as important as capturing the energy transmitted by the Sun to us. Based on recently published study, an ordinary material, magnesium chloride, commonly used as de-icer, can hold the secret of energy storage.
MgCl2 Some inorganic salt hydrates are known to be phase change materials. These materials can undergo a phase change, usually solid-liquid, during which thermal energy is absorbed or released. Thus, they are capable of storing and releasing energy. Computer based simulation and molecular modeling showed that thermal energy storage in magnesium chloride hydrates can be an attractive option for solar energy applications. In the study, the structural, electronic, and thermodynamic properties of these materials were computed using density functional theory and good agreement was observed between the computed properties and the experimental data available.

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