Multilayer adsorption of benzene on graphitised thermal carbon black-The importance of quadrupole and explicit hydrogen in the potential model

Chemical Engineering Science

Volumn 69, Issue 1, 2012, Pages 472-482

  Klomkliang, Nikom ^a,b   Do, D D ^a   Nicholson, D ^a   Tangsathitkulchai, C ^b   Wongkoblap, A ^b  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

Author keywords

Adsorption; Benzene; Computation; Graphite; Separation; Simulation

Indexed keywords

BENZENE MOLECULES; EXPERIMENTAL DATA; GRAND CANONICAL MONTE CARLO SIMULATION; HYDROGEN ATOMS; ISOSTERIC HEATS; LOCAL DENSITY; MULTILAYER ADSORPTION; PARALLEL ORIENTATION; POTENTIAL MODEL; QUADRUPOLE MOMENTS; QUADRUPOLES; SIMULATION; THERMAL CARBON BLACK; THREE MODELS;

ADSORPTION; BENZENE; CALCULATIONS; CARBON BLACK; GRAPHITE; HYDROGEN; MOLECULES; MONOLAYERS; MULTILAYERS; SEPARATION;

COMPUTER SIMULATION;

EID: 83955165308     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2011.11.001     Document Type: Article

References (38)

1. Avgul N.N., Berzin G.I., Kiselev A.V., Korolev A.Ia. Heat of adsorption of hydrocarbons by carbon blacks of different degrees of graphitization. Kolloidnyi Zhurnal 1958, 20:298-304.
2. Ahunbay M.G., Perez-Pellitero J., Contreras-Camacho R.O., Teuler J.M., Ungerer P., Mackie A.D., Lachet V. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. polyaromatic and naphthenoaromatic hydrocarbons. J. Phys. Chem. B 2005, 109(7):2970-2976.
3. Allen M.P., Tildesley T.P. Computer simulation of liquids 1987, Clarendon, Oxford.
4. Berezin G.I., Kiselev A.V., Sinitsyn V.A. Adsorption of benzene and n-hexane on graphitised carbon black. Russ. J. Phys. Chem. 1970, 44(3):408-411.
5. Berezin G.I., Kiselev A.V., Sagatelyan R.T., Sinitsyn V.A. A thermodynamic evaluation of the state of the benzene and ethanol on a homogeneous surface of a nonspecific adsorbent. J. Colloid Interface Sci. 1972, 38(2):335-340.
6. Belyakova L.D., Kiselev A.V., Kovaleva N.V. Gas-chromotographic determination of isotherms and heats of adsorption of water, benzene and methanol vapours on graphitised carbon black. Russ. J. Phys. Chem. 1968, 42(9):1204-1208.
7. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollman P.A A second generation force field for the simulation of proteins, nucleic acids, and organic molecules (vol 117, page 5179, 1995). J. Am. Chem. Soc. 1996, 118(9). 2309-2309.
8. Contreras-Camacho R.O., Ungerer P., Boutin A., Mackie A.D. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 1. Benzene. J. Phys. Chem. B 2004, 108(37):14109-14114.
9. Davis B.W., Pierce C. A study of stepwise adsorption. J. Phys. Chem. 1966, 70(4):1051-1058.
10. Do D.D., Do H.D. Adsorption of benzene on graphitized thermal carbon black: reduction of the quadrupole moment in the adsorbed phase. Langmuir 2006, 22(3):1121-1128.
11. Errington J.R., Panagiotopoulos A.Z. New intermolecular potential models for benzene and cyclohexane. J. Chem. Phys. 1999, 111(21):9731-9738.
12. Feller S.E., MacKerell A.D. An improved empirical potential energy function for molecular simulations of phospholipids. J. Phys. Chem. B 2000, 104(31):7510-7515.
13. Hill T. Statistical Mechanics 1956.
14. Isirikyan A.A., Kiselev A.V. The absolute adsorption isotherms of vapors of nitrogen, benzene and n-hexane, and the heats of adsorption of benzene and n-hexane on graphitized carbon blacks. I Graphitized thermal blacks. J. Phys. Chem. 1961, 65(4):601-607.
15. Isirikyan A.A., Kiselev A.V. Isotherms and heats of adsorption of nitrogen, benzene, and n-hexane vapours on graphitised carbon blacks. III. thermodynamic quantities. Russ. J. Phys. Chem. 1963, 37(8):957-961.
16. Jorgensen W.L., Severance D.L. Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene. J. Am. Chem. Soc. 1990, 112(12):4768-4774.
17. Jorgensen W.L., McDonald N.A. Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes. Theochem. J. Mol. Struct. 1998, 424(1-2):145-155.
18. Klochko A.V., Brodskaya E.N., Piotrovskaya E.M. Computer simulations of dependence of adsorption characteristics of ethane on the size of graphite micropores. Langmuir 1999, 15(2):545-552.
19. Lai M.H., Shin Y.L., Chen Y.H., Shu S.H., Chung T.W. Equilibrium isotherms of the adsorption of pyrolysis gases from polymer products. J. Chem. Eng. Data 2010, 55(2):723-727.
20. Matties M.A., Hentschke R. Molecular dynamics simulation of benzene on graphite. 1. phase behavior of an adsorbed monolayer. Langmuir 1996, 12(10):2495-2500.
21. Matties M.A., Hentschke R. Molecular dynamics simulation of benzene on graphite. 2. Phase behavior of adsorbed multilayers. Langmuir 1996, 12(10):2501-2504.
22. Masenelli-Varlot K., McRae E., Dupont-Pavlovsky N. Comparative adsorption of simple molecules on carbon nanotubes-dependence of the adsorption properties on the nanotube morphology. Appl. Surf. Sci. 2002, 196(1-4):209-215.
23. Morishige K. Freezing and melting of Kr in hexagonally shaped pores of turbostratic carbon: lack of hysteresis between freezing and melting. J. Phys. Chem. C 2011, 115(6):2720-2726.
24. Morishige K. Layer-by-layer freezing of Kr confined in hexagonal pores with crystalline carbon walls. J. Phys. Chem. C 2011, 115(24):12158-12162.
25. Nicholson D., Parsonage N. Computer Simulation and the Statistical Mechanics of Adsorption 1982, Academic Press, London.
26. Pierotti R.A., Smallwood R.E. The adsorption of benzene on homogeneous substrates. J. Colloid Interface Sci. 1966, 22(5):469-481.
27. Pierce C., Ewing B. Localized adsorption on graphite surfaces. J. Phys. Chem. 1967, 71(11):3408-3413.
28. Rai N., Siepmann J.I. Transferable potentials for phase equilibria. 9. explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. J. Phys. Chem. B 2007, 111(36):10790-10799.
29. Steele W.A. Physical interaction of gases with crystalline solids.1. gas-solid energies and properties of isolated adsorbed atoms. Surf. Sci. 1973, 36(1):317-352.
30. Terzyk A.P., Gauden P.A., Furmaniak S., Wesolowski R.P., Harris P.J.F., Kowalczyk P. Adsorption from aqueous solutions on opened carbon nanotubes-organic compounds speed up delivery of water from inside. Phys. Chem. Chem. Phys. 2009, 11(41):9341-9345.
31. Tauer T.P., Sherrill C.D. Beyond the benzene dimer: an investigation of the additivity of π-π interactions. J. Phys. Chem. A 2005, 109(46):10475-10478.
32. Vernov A., Steele W.A. Computer-simulations of benzene adsorbed on graphite. 1. 85K. Langmuir 1991, 7(12):3110-3117.
33. Vernov A., Steele W.A. Comperter-simulations of benzene adsorbed on graphite 2. 298K. Langmuir 1991, 7(11):2817-2820.
34. Wang Y., Nguyen P.T.M., Sakao N., Horikawa T., Do D.D., Morishige K., Nicholson D. Characterization of a new solid having graphitic hexagonal pores with a GCMC technique. J. Phys. Chem. C 2011, 115(27):13361-13372.
35. Wick C.D., Martin M.G., Siepmann J.I. Transferable potentials for phase equilibria. 4. united-atom description of linear and branched alkenes and alkylbenzenes. J. Phys. Chem. B 2000, 104(33):8008-8016.
36. Wick C.D., Siepmann J.I., Klotz W.L., Schure M.R. Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: experiment and molecular simulation. J. Chromatogr. A 2002, 954(1-2):181-190.
37. Yun J.H., Choi D.K., Kim S.H. Equilibria and dynamics for mixed vapors of BTX in an activated carbon bed. AIChE J. 1999, 45(4):751-760.
38. Zhao Y., Truhlar D.G. Multicoefficient extrapolated density functional theory studies of π-π interactions: the benzene dimer. J. Phys. Chem. A 2005, 109(19):4209-4212.