Atomistic molecular dynamics simulation of liquid carbon tetrachloride confined in pillared pore materials

Chemical Engineering Science

Volumn 60, Issue 3, 2005, Pages 767-775

  Yang, Qingyuan ^a   Zhong, Chongli ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

Atomistic molecular dynamics simulation; Diffusion; Liquid carbon tetrachloride; Porous material; Statistical thermodynamics

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; DIFFUSION; FLUIDS; MOLECULAR DYNAMICS; POROSITY;

CARBON TETRACHLORIDE (CCL4); PORE MATERIALS; SURFACE HETEROGENEITY;

CARBON INORGANIC COMPOUNDS;

DIFFUSION;

EID: 10044241856     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2004.09.002     Document Type: Article

References (35)

1. Allen, M.P., Tildesley D.J., 1987. Computer Simulation of Liquid. Oxford University, Oxford, pp. 82-88.
2. Arya, G., Chang, H.C., Maginn, E.J., 2001. A critical comparison of equilibrium non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials. The Journal of Chemical Physics 115, 8112-8124.
3. Babaa, M.R., Dupont-Pavlovsky, N., McRae, E., Masenelli-Varlot, K., 2004. Physical adsorption of carbon tetrachloride on as-produced and on mechanically opened single walled carbon nanotubes. Carbon 42, 1549-1554.
4. 4 in activated carbon by a differential permeation method. Chemical Engineering Science 57, 3013-3024.
5. Baksh, M.S., Yang, R.T., 1992. Unique adsorption properties and potential energy profiles of microporous pillared clays. A.I.Ch.E. Journal 38, 1357-1367.
6. Branton, P.J., Sing, K.S.W., White, J.W., 1997. Adsorption of carbon tetrachloride and nitrogen by 3.4nm pore diameter siliceous MCM-41. Journal of the Chemical Society Faraday Transactions 93, 2337-2340.
7. Bródka, A., Zerda, T.W., 1996. Properties of liquid acetone in silica pores: molecular dynamics simulation. The Journal of Chemical Physics 104, 6319-6326.
8. 4 in activated carbon and layered pillared materials at ambient temperature. Physical Chemistry Chemical Physics 4, 3720-3726.
9. Chen, B.Y., Kim, H., Mahanti, S.D., Pinnavaia, T.J., Cai, Z.X., 1994. Percolation and diffusion in two-dimensional microporous media: pillared clays. The Journal of Chemical Physics 100, 3872-3880.
10. Colombani, J., Galliéro, G., Duguay, B., Caltagirone, J.P., Montelk, F., Bopp, P.A., 2003. Molecular dynamics study of thermal diffusion in a binary mixture of alkanes trapped in a slit pore. Philosophical Magazine 83, 2087-2095.
11. 4 in graphitic nanospaces. The Journal of Physical Chemistry B 101, 3037-3042.
12. Jin, W.Z., Wang, W.C., 2001. Computer simulation of adsorption of a Stockmayer molecule chlorodifluoromethane in activated carbon slit pores. The Journal of Chemical Physics 114, 10163-10169.
13. 4 in graphitic micropores. The Journal of Physical Chemistry B 103, 7061-7063.
14. Liu, Y.C., Wang, Q., Lu, L.H., 2003. Water confined in nanopores: its molecular distribution and diffusion at lower density. Chemical Physics Letters 381, 210-215.
15. Magda, J.J., Tirrell, M., Davis, H.T., 1985. Molecular dynamics of narrow, liquid-filled pores. Journal of Chemical Physics 83, 1888-1901.
16. Maginn, E.J., Bell, A.T., Theodorou, D.N., 1993. Transport diffusivity of methane in silicalite from equilibrium and monequilibrium simulations. The Journal of Physical Chemistry 97, 4173-4181.
17. Marry, V., Turq, P., Cartailler, T., Levesque, D., 2002. Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite. The Journal of Physical Chemistry 117, 3454-3463.
18. McCool, M.A., Woolf, L.A., 1972. Pressure and temperature dependence of the self-diffusion of carbon tetrachloride. Journal of the Chemical Society, Faraday Transactions 68, 1971-1981.
19. McDonald, I.R., Bounds, D.G., Klein, M.L., 1982. Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride. Molecular Physics 45, 521-542.
20. Muller, E.A., Rull, L.E, Vega, L.F., Gubbins, K.E., 1996. Adsorption of water on activated carbons: a molecular simulation study. The Journal of Physical Chemistry 100, 1189-1196.
21. Muminov, S.Z., Gulyamova, D.B., Seitova, E.A., 2001. Temperature dependence of the adsorption of carbon tetrachloride on a microporous clay adsorbent. Colloid Journal 63, 746-749.
22. Pereiara, P.R., Pires, J., Brotas de Carvalho, M., 1998. Zirconium pillared clays for carbon dioxide/methane separation. 1. Preparation of adsorbent materials and pure gas adsorption. Langmuir 14, 4584-4588.
23. Radhakrishnan, R., Gubbins, K.E., Watanabe, A., Kaneko, K., 1999. Freezing of simple fluids in microporous activated carbon fibers: comparison of simulation and experiment. The Journal of Chemical Physics 111, 9058-9064.
24. Sahimi, M., 1990. Diffusion, adsorption, and reaction in pillared clays. I. Rod-like molecules in a regular pore space. The Journal of Chemical Physics 92, 5107-5118.
25. Schoen, M., Cushman, J.H., Diestler, D.J., Rhykerd, C.L., 1988. Fluids in micropores. II. Self-diffusion in a simple classical fluid in a slit pore. The Journal of Chemical Physics 88, 1394-1406.
26. Shim, W.G., Lee, J.W., Moon, H., 2003. Adsorption of carbon tetrachloride and chloroform on activated carbon at (300.15, 310.15, 320.15 and 330.15) K. Journal of Chemical Engineering Data 48, 286-290.
27. Somers, S.A., Davis, H.T., 1992. Microscopic dynamics of fluids confined between smooth and atomically structured solid surfaces. The Journal of Chemical Physics 96, 5389-5407.
28. 4 in a graphitic micropore by computer simulation. Langmuir 13, 2545-2549.
29. 4 molecular assemblies in a graphitic nanopore: a grand canonical Monte Carlo simulation. Langmuir 15, 5870-5875.
30. Steel, W.A., 1973. The physical interaction of gases with crystal solids. I. Gas-solid energies and properties of isolated adsorbed atoms. Surface Science 36, 317-352.
31. Takei, T., Onoda, Y., Fuji, M., Watanabe, T., Chikazawa, M., 2000. Anomalous phase transition behavior of carbon tetrachloride in silica pores. Thermochimica Acta 352-353, 199-204.
32. Yang Q., Zhong C., 2004. Computer simulations of adsorption characteristics of carbon dioxide in slit graphite pores. Canadian Journal of Chemical Engineering, in press.
33. Yang Q., Bu, X., Zhong, C., Li, Y., 2004. Molecular simulation of adsorption of HCFC-22 in pillared clays. A.I.Ch.E. Journal, in press.
34. Yi, X.H., Shing, K.S., Sahimi, M., 1995. Molecular dynamics simulation of diffusion in pillared clays. A.I.Ch.E. Journal 41, 456-468.
35. Yi, X.H., Shing, K.S., Sahimi, M., 1996. Molecular simulation of adsorption and diffusion in pillared clays. Chemical Engineering Science 51, 3409-3426.