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
1. [1]
  
  (1) Wang, X. J.; Hu, S. J.; Liu, X.W.; Li, Z. Y.; Hu, D. P. Chem.Eng. Oil. Gas 2007, 36, 362. [王晓娟, 胡施俊, 刘学武,李志义, 胡大鹏. 石油与天然气化工, 2007, 36, 362.]
2. [2]
  (2) Wang, X. J.; Liu, X.W.; Xia, Y. J.; Li, Z. Y. J. Chem. Ind. Eng.2007, 28, 18. [王晓娟, 刘学武, 夏远景, 李志义. 化学工业与工程技术, 2007, 28, 18.]
3. [3]
  (3) Dai, L.; Cheong,W. C.; Sow, C. H.; Lim, C. T.; Tan, V. B.Langmuir 2010, 26, 1165. doi: 10.1021/la9022739
4. [4]
  (4) Matubayasi, N.;Wakai, C.; Nakahara, M. J. Chem. Phys. 1999,110, 8000. doi: 10.1063/1.478728
5. [5]
  (5) Zhou, J.; Lu, X. H.;Wang, Y. R.; Shi, J. Acta Phys. -Chim. Sin.1999, 15, 1017. [周健, 陆小华, 王延儒, 时钧. 物理化学学报, 1999, 15, 1017. ] doi: 10.3866/PKU.WHXB19991112
6. [6]
  (6) Sue, K.; Murata, K.; Kimura, K.; Arai, K. Green Chem. 2003, 5,6 59. doi: 10.1039/b306544h
7. [7]
  (7) Viswanathan, R.; Gupta, R. B. J. Supercrit. Fluids 2003, 27,1 87. doi: 10.1016/S0896-8446(02)00236-X
8. [8]
  (8) Sue, K.; Kimura, K.; Yamamoto, M.; Arai, K. Mater. Lett. 2004,58, 3350. doi: 10.1016/j.matlet.2004.06.036
9. [9]
  (9) Ma, H. B. J. Chem. Phys. 2012, 136, 214501. doi: 10.1063/1 .4720575
10. [10]
  (10) Lümmen, N.; Kvamme, B. Phys. Chem. Chem. Phys. 2007, 9,3 251. doi: 10.1039/b703430j
11. [11]
  (11) Nahtigal, I. G.; Zasetsky, A. Y.; Svishchev, I. M. J. Phys. Chem.B 2008, 112, 7537. doi: 10.1021/jp709688g
12. [12]
  (12) Nahtigal, I. G.; Svishchev, I. M. J. Phys. Chem. B 2009, 113,1 4681. doi: 10.1021/jp9039572
13. [13]
  (13) Zhou, J.; Zhu, Y.;Wang,W. C.; Lu, X. H.;Wang, Y. R.; Shi, J.Acta Phys. -Chim. Sin. 2002, 18, 207. [周健, 朱宇, 汪文川 , 陆小华, 王延儒, 时钧. 物理化学学报, 2002, 18, 207.]d oi: 10.3866/PKU.WHXB20020304
14. [14]
  (14) Lümmen, N.; Kvamme, B. J. Phys. Chem. B 2008, 112, 12374.d oi: 10.1021/jp710156b
15. [15]
  (15) Lümmen, N.; Kvamme, B. J. Supercrit. Fluids 2008, 47, 270.d oi: 10.1016/j.supflu.2008.07.017
16. [16]
  (16) Lümmen, N.; Kvamme, B. J. Chem. Phys. 2010, 132, 014702.d oi: 10.1063/1.3270158
17. [17]
  (17) Zhang, J. L.; He, Z. H.; Han, Y.; Li,W.;Wu, J. J. X.; Gan, Z. X.;G u, J. J. Acta Phys. -Chim. Sin. 2012, 28, 1691. [张金利, 何正华 , 韩优, 李韡, 武江洁星, 甘中学, 谷俊杰. 物理化学学报 , 2012, 28, 1691.] doi: 10.3866/PKU.WHXB201205032
18. [18]
  (18) Jorgensen,W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R.W .; Klein, M. L. J. Chem. Phys. 1983, 79, 926. doi: 10.1063/1 .445869
19. [19]
  (19) Mizan, T. I.; Savage, P. E.; Ziff, R. M. J. Phys. Chem. 1994, 98,1 3067. doi: 10.1021/j100100a042
20. [20]
  (20) Jorgensen,W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem.Soc. 1996, 118, 11225. doi: 10.1021/ja9621760
21. [21]
  (21) Wang, J.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 2000,21, 1049. doi: 10.1002/(ISSN)1096-987X
22. [22]
  (22) Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark,A . E.; Berendsen, H. J. J. Comput. Chem. 2005, 26, 1701. doi: 1 0.1002/jcc.20291
23. [23]
  (23) Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98,1 0089. doi: 10.1063/1.464397
24. [24]
  (24) Steven, S. Z. Chemical Principles, 6th ed.; Houghton MifflinC ompany: Boston, 2009.
25. [25]
  (25) Hughes, J. T.; Navrotsky, A. J. Chem. Thermodynamics 2011,43, 980. doi: 10.1016/j.jct.2011.02.004
26. [26]
  (26) Discovery Studio 2.5; Accelrys Software Inc.: San Die , CA,2 008.
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沈阳化工大学材料科学与工程学院沈阳 110142