Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
KAUST Grant NumberShaheen Cray XC40 project k1310.
Embargo End Date2022-06-30
Permanent link to this recordhttp://hdl.handle.net/10754/666854
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AbstractDehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.
CitationGulati, S., Tabassum, Z., Schwingenschlogl, U., & Iype, E. (2020). Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O). Materials Today: Proceedings, 28, 1013–1017. doi:10.1016/j.matpr.2019.12.341
SponsorsThe simulations were performed at the super computing facility (Shaheen) at King Abdullah University of Science and Technology. The authors are grateful for the grant: Shaheen Cray XC40 Supercomputer project k1310.
JournalMaterials Today: Proceedings