Citation: WANG Xiao-Juan, LI Zhi-Yi, LIU Zhi-Jun. Molecular Dynamics Simulations on Hydrolysis of Zinc Acetate in Supercritical Water[J]. Acta Physico-Chimica Sinica, ;2013, 29(01): 23-29. doi: 10.3866/PKU.WHXB201210123 shu

Molecular Dynamics Simulations on Hydrolysis of Zinc Acetate in Supercritical Water

1.
Institute of Fluid and Powder Engineering, College of Chemical Machinery, Dalian University of Technology, Dalian 116023, Liaoning Province, P. R. China

Received Date: 9 August 2012
Available Online: 12 October 2012
Fund Project: 中央高校基本科研业务费专项资金(852001)资助项目 (852001)

Zinc oxide (ZnO) is a multifunctional material with wide applications in chemical engineering.Hydrothermal synthesis of ZnO under supercritical conditions from salt solutions containing zinc ions is an environmentally safe process. Two reaction steps are involved, zinc hydroxide sol formation and dehydration from the sol. However, little is known about the underlying mechanism. In this study, molecular dynamics simulations were performed to investigate the structural and thermodynamic changes in the zinc acetate hydrolysis process, i.e., Zn(CH₃COO)₂, in supercritical water (SCW). Our results show that Zn(CH₃COO)₂ is prone to aggregate in SCW. On average, one Zn²⁺ ion coordinates with five CH₃COO^- species and one H₂O molecule, forming an octahedral configuration. WHowever, more water molecules bind Zn²⁺ at the SCW interface to form Zn(CH₃COO)₂ clusters. The total potential energy of each system decreases after the hydrolysis of Zn(CH₃COO)₂, suggesting that it is a thermally favorable process in SCW. The OH^- reaction product incorporates into the amorphous Zn(CH₃COO)₂ cluster and CH₃COOH is in the SCW phase. Our results provide a general theoretical framework for the Zn(CH₃COO)₂ hydrothermal synthesis in SCW.
- Zinc oxide,
- Zinc acetate,
- Supercritical water,
- Hydrothermal synthesis,
- Hydrolysis,
- Molecular dynamics simulation
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