摘要
A simplified supramolecule MgCl2.6（H2O） is used to investigate the dehydration process of bischofite crystal. The molecular structure is constructed from the crystal data, and retains its original structure after optimization by the first principle calculation. The transition states of dehydration process from MgCl2.6（H2O） to MgCl2-4（H2O） and reformation to MgCl2.4（H2O） were also calculated. The results show that MgCl2.6（H2O） releases its two water molecules successively. We also disclose the recrystallization process of MgCl2.4（H2O）, which explains its disordered structure. This work will help to understand the dehydration process ofbischofite.
A simplified supramolecule MgCl2.6（H2O） is used to investigate the dehydration process of bischofite crystal. The molecular structure is constructed from the crystal data, and retains its original structure after optimization by the first principle calculation. The transition states of dehydration process from MgCl2.6（H2O） to MgCl2-4（H2O） and reformation to MgCl2.4（H2O） were also calculated. The results show that MgCl2.6（H2O） releases its two water molecules successively. We also disclose the recrystallization process of MgCl2.4（H2O）, which explains its disordered structure. This work will help to understand the dehydration process ofbischofite.
