Citation: ZENG Jing-Hui, SONG Jiang-Feng, YANG Yuan-You, HOU Qin, LUO De-Li, LIAO Jia-Li, YANG Ji-Jun, TANG Jun, LIU Ning, WANG Dong-Qi. Simulation of Hydrogen-Deuterium Exchange Behavior in the Sphere Pd-Filled Column[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(8): 1626-1632. doi: 10.3969/j.issn.1001-4861.2013.00.301 shu

Simulation of Hydrogen-Deuterium Exchange Behavior in the Sphere Pd-Filled Column

1.
1 Key Laboratory of Radiation Physics and Technology (Sichuan University), Ministry of Education; Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China;

Received Date: 21 January 2013
Available Online: 28 May 2013
Fund Project: 国际磁约束聚变能计划专项(No.2010GB112001) (No.2010GB112001)特殊学科点 (No.J1210004)资助项目。 (No.J1210004)

A hydrogen-deuterium exchange reaction model was constructed by combining the Sphere Particle Exchange Model (SPEM) and the Gas-Solid Surface Exchange Model, and programmed in terms of numerical algorithm using FORTRAN language to simulate the H-D exchange reaction in a column filled with palladium (Pd) particles. This model was then used to study the influence of the properties of Pd material, including its size and density in the column, the length of the column, the velocity of the gas flow and temperature, etc., on the exchange reaction. The calculation show that low flow velocity, high density and small size of Pd particles, longer column and higher temperature may accelerate the exchange reaction of D by H, while the diameter of column has no effect when the diffusion model used here holds.
- palladium;hydrogen-deuterium exchange;simulate;FORTRAN
1. [1]
  [1] DENG Xiao-Jun(邓潇君), LUO De-Li(罗德礼), QIAN Xiao-Jing(钱晓静). J. Isotopes(Tongweisu), 2010,23(1):53-58
2. [2]
  [2] QIAN Xiao-Jing(钱晓静), XIONG Yi-Fu(熊义富), HUANG Guo-Qiang(黄国强), et al. Atom. Energ. Sci. Tech.(Yuanzineng Kexue Jishu), 2006,40(2):212-217
3. [3]
  [3] TANG Tao(唐涛). Thesis for the Masterate of China Academy of Engineering Physics(中国工程物理研究院硕士论文). 2003.
4. [4]
  [4] Fukada S, Fuchinoue K, Nishikawa M. J. Nucl. Sci. Technol., 1995,32(6):556-564
5. [5]
  [5] Fukada S, Nishikawa M. Fusion Eng. Des., 1998,39(40):995-999
6. [6]
  [6] Fukada S. Separ. Sci. Technol., 1999,34(14):2699-2721
7. [7]
  [7] Fukada S, Fujiwara H. Separ. Sci. Technol., 1999,34(11): 2235-2242
8. [8]
  [8] Fukada S, Fujiwara H. J. Chromatogr. A, 2000,898(1):125-131
9. [9]
  [9] Fujiwara H, Fukada S, Yamaguchi Y. Int. J. Hydrogen Energ., 2000,25(2):127-132
10. [10]
  [10] Ducret D, Ballanger A, Steimetz J, et al. Fusion Eng. Des., 2001,58-59(21):417-421
11. [11]
  [11] QIAN Xiao-Jing(钱晓静), LUO De-Li(罗德礼), HUANG Guo-Qiang(黄国强), et al. J. Nucl. Radiochem.(Hehuaxue Yu Fangshehuaxue), 2007,29(2):65-70
12. [12]
  [12] Heung L, Sessions H, Xiao X, et al. Fusion Sci. Technol., 2009,56(4):1471-1475
13. [13]
  [13] Foltz G, Melius C. J. Catal., 1987,108(2):409-425
14. [14]
  [14] LI Gan(李赣), LU Guang-Da(陆光达), JIANG Guo-Qiang(蒋国强). J. Nucl. Radiochem.(Hehuaxue Yu Fangshehuaxue), 2000,22(4):200-206
15. [15]
  [15] LU Guang-Da(陆光达), LI Gan(李赣), JIANG Guo-Qiang(蒋国强). Chin. J. Nucl. Sci. Eng.(Hekexue Yu Gongcheng), 2001,21(4):356-362
16. [16]
  [16] CHEN Hu-Chi(陈虎翅), LU Guang-Da(陆光达), LI Gan(李赣). Chin. J. Rare Metals(Xiyou Jinshu), 2003,27(6):742-746
17. [17]
  [17] James S, Hamilton J, Wolfer W. Chem. Eng. Sci., 2012,68 (1):250-257
18. [18]
  [18] Majorowski S, Baranowski B. J. Phys. Chem. Solids, 1982, 43(12):1119-1127
19. [19]
  [19] Wicke E, Nernst G. Ber. Bunsenges. Phys. Chem., 1964,68: 224-235
20. [20]
  [20] Sichuan University(四川大学). CN Patent, 2013SR024463. 2012-08-23.
21. [21]
  [21] Carstens D, Encinias P. J. Less-Common Met., 1991,172-174(3):1331-1337
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