Abstract
Chloride based salt hydrates are promising materials for seasonal heat storage.
However, hydrolysis, a side reaction, deteriorates, their cycle stability. To improve the kinetics
and durability, we have investigated the optimum operating conditions of a chemical mixture of CaCl2 and MgCl2 hydrates. In this study, we apply a GGA-DFT to gain insight into the various hydrates of CaMg2Cl6. We have obtained the structural properties, atomic charges and vibrational frequencies of CaMg2Cl6 hydrates. The entropic contribution and the enthalpy change are quantified from ground state energy and harmonic frequencies. Subsequently, the change in the Gibbs free energy of thermolysis was obtained under a wide range of temperature and pressure. The equilibrium product concentration of thermolysis can be used to design the seasonal heat storage system under different operating conditions.
However, hydrolysis, a side reaction, deteriorates, their cycle stability. To improve the kinetics
and durability, we have investigated the optimum operating conditions of a chemical mixture of CaCl2 and MgCl2 hydrates. In this study, we apply a GGA-DFT to gain insight into the various hydrates of CaMg2Cl6. We have obtained the structural properties, atomic charges and vibrational frequencies of CaMg2Cl6 hydrates. The entropic contribution and the enthalpy change are quantified from ground state energy and harmonic frequencies. Subsequently, the change in the Gibbs free energy of thermolysis was obtained under a wide range of temperature and pressure. The equilibrium product concentration of thermolysis can be used to design the seasonal heat storage system under different operating conditions.
| Original language | English |
|---|---|
| Article number | 032003 |
| Pages (from-to) | 1-9 |
| Number of pages | 9 |
| Journal | Journal of Physics: Conference Series |
| Volume | 745 |
| DOIs | |
| Publication status | Published - 2016 |
| Event | 7th European Thermal-Sciences Conference (Eurotherm2016), 19-23 June 2016, Krakow, Poland - Krakow, Poland Duration: 19 Jun 2016 → 23 Jun 2016 http://www.eurotherm2016.agh.edu.pl/ |