Monte Carlo simulation for chemical reaction equilibrium of ammonia synthesis in MCM-41 pores and pillared clays

Fluid Phase Equilibria

Volumn 231, Issue 2, 2005, Pages 138-149

  Peng, Xuan ^a   Wang, Wenchuan ^a   Huang, Shiping ^a  

^a BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Ammonia synthesis; Chemical reaction equilibrium; Computer simulation; Monte Carlo simulation; Porous materials

Indexed keywords

CLAY; COMPUTER SIMULATION; MONTE CARLO METHODS; PORE SIZE; POROSITY; PRESSURE EFFECTS; REACTION KINETICS;

CHEMICAL REACTION EQUILIBRIUM; FEED MOLE RATIO; PILLARED CLAYS; REACTIVE CANONICAL MONTE CARLO (RCMC) METHOD;

AMMONIA;

EQUILIBRIUM;

EID: 17644404101     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2005.02.001     Document Type: Article

References (54)

1. C.T. Kresge, M.E. Leonowicz, W.J. Roth, J.C. Vartuli, and J.S. Beck Nature 359 1992 710
2. J.M. Thomas Faraday Dis. 100 1995 5025 5034
3. R.M. Barrer, and D.M. Macleod Trans. Faraday Soc. 51 1955 1290 1300
4. G.W. Brindley, and R.E. Sempels Clay Miner. 12 1977 229 237
5. S. Yamanaka, and G.W. Brindley Clays Clay Miner. 26 1978 21 24
6. H. Lahav, V. Shani, and J. Shabtai Clays Clay Miner. 26 1978 107 115
7. D.E.W. Vaughan, and R.J. Lussier Proceedings of the 5th International Conference on Zeolites Naples 1980
8. A. Vaccari Appl. Clay Sci. 14 1999 161 198
9. S. Cheng Catal. Today 49 1999 303 312
10. D.F. Coker, and R.O. Watts Chem. Phys. Lett. 78 1981 333 341
11. D.F. Coker, and R.O. Watts Mol. Phys. 44 1981 1303 1309
12. D.A. Kofke, and E.D. Glandt Mol. Phys. 64 1988 1105 1131
13. M.S. Shaw J. Chem. Phys. 94 1991 7550 7553
14. M.S. Shaw S.C. Schmidt J.W. Shaner G.A. Samara M. Ross High-Pressure Science and Technology - 1993 1994 American Institute of Physics 65 68
15. M.S. Shaw Proceedings Tenth International Detonation Symposium, July 12-16, 1993 Office of Naval Research, Arlington, VA 1994 401 408
16. C.Y. Shew, and P. Mills J. Phys. Chem. 97 1993 13824 13830
17. B.K. Peterson, and K.E. Gubbins Mol. Phys. 62 1987 215 226
18. J.K. Johnson, Ph.D. dissertation, Cornell Univ., Ithaca, New York, 1992.
19. J.K. Johnson, A.Z. Panagiotopoulos, and K.E. Gubbins Mol. Phys. 81 1994 717 733
20. P. Sindzingre, G. Ciccotti, C. Massobrio, and D. Frenkel Chem. Phys. Lett. 136 1987 35 41
21. J.K. Johnson Monte Carlo methods in chemical physics Adv. Chem. Phys. 1999 105
22. W.R. Smith, and B. Triska J. Chem. Phys. 100 1994 3019 3027
23. A.Z. Panagiotopoulos Mol. Phys. 61 1987 813 826
24. A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, and D.J. Tidesley Mol. Phys. 63 1988 527 545
25. M. Lisal, I. Nezbeda, and W.R. Smith J. Chem. Phys. 110 1999 8597 8604
26. M. Lisal, W.R. Smith, and I. Nezbeda J. Phys. Chem. B 103 1999 10496 10505
27. M. Lisal, W.R. Smith, and I. Nezbeda AIChE. J. 46 2000 866 875
28. M. Lisal, W.R. Smith, and I. Nezbeda Fluid Phase Equilb. 181 2001 127 146
29. M. Borowko, and R. Zagorski J. Chem. Phys. 114 2001 5397 5403
30. C.H. Turner, J.K. Johnson, and K.E. Gubbins J. Chem. Phys. 114 2001 1851 1859
31. C.H. Turner, J.J. Pikunic, and K.E. Gubbins Mol. Phys. 99 2001 1991 2001
32. M.W. Maddox, and K.E. Gubbins Int. J. Thermophys. 15 1994 1115 1123
33. M. Slinwinska-Bartkowiak, and K.E. Gubbins J. Chem. Phys. 114 2 2001 950 962
34. I. Brovchenko, and A. Geiger J. Molec. Liq. 96-97 2002 195 206
35. J.H. Yun, T. Duren, F.J. Keil, and N.A. Sexton Langmuir 18 7 2002 2693 2701
36. B. Liu, W. Wang, and X. Zhang Phys. Chem. Chem. Phys. 6 2004 3985 3990
37. X. Yi, K.S. Shing, and M. Sahimi AICHE J. 41 1995 229 248
38. X. Yi, K.S. Shing, and M. Sahimi Chem. Eng. Sci. 51 1996 3409 3421
39. J. Ghassemzadeh, L. Xu, T.T. Tsotsis, and M. Sahimi J. Phys. Chem. B 104 2000 3892 3905
40. D.P. Cao, and W.C. Wang Acta Chim. Sin. 17 2001 940 943
41. D.P. Cao, and W.C. Wang Phys. Chem. Chem. Phys. 3 2001 3150 3155
42. D.P. Cao, and W.C. Wang Phys. Chem. Chem. Phys. 4 2002 3720 3726
43. J.O. Hirschfelder, C.F. Curtiss, and R.B. Bird Molecular Theory of Gases and Liquids 1954 Wiley New York (Apendix I-A)
44. C.S. McMurthy, K. Singer, M.L. Klein, and I.R. McDonald Mol. Phys. 41 1980 1387
45. J. Talbot, D.J. Tildesley, and W.A. Steele Faraday Dis. Chem. Soc. 80 1985 1
46. A.V. Cheng, and W.A. Steele Langmuir 2 1986 219 226
47. G.J. Tjatjopoulos, D.L. Feke, and J.A. Mann J. Phys. Chem. 92 1988 4006 4007
48. D. Nicholson, and K.E. Gubbins J. Chem. Phys. 104 1996 8126 8134
49. B.K. Peterson, J.P.R.B. Walton, and K.E. Gubbins J. Chem. Soc. Faraday Trans. 2 1986 82 1789-1800
50. X. Zhang, W. Wang, and G. Jiang Fluid Phase Equilb. 218 2004 239 246
51. W.A. Steele Surf. Sci. 36 1973 317 352
52. S.C. McGrother, and K.E. Gubbins Mol. Phys. 97 1999 955 965
53. A.Z. Panagiotopoulos Mol. Phys. 62 1987 701 719
54. C.D. Zhao, and Y.C. Liang Introduction to statistical thermodynamics 1983 Jilin Peoples' Press Jilin, China (in Chinese)