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Volumn 44, Issue 12, 2006, Pages 2445-2451

Molecular modeling and adsorption properties of porous carbons

Author keywords

Adsorption; Modeling; Molecular simulation; Porous carbon

Indexed keywords

CARBON; COMPUTER SIMULATION; HEAT TRANSFER; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POROUS MATERIALS;

EID: 33746998449     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2006.04.034     Document Type: Article
Times cited : (44)

References (15)
  • 2
    • 28444478890 scopus 로고
    • Reverse Monte Carlo simulation: a new technique for the determination of disordered structures
    • McGreevy R.L., and Pusztai L. Reverse Monte Carlo simulation: a new technique for the determination of disordered structures. Mol Sim 1 (1988) 359-367
    • (1988) Mol Sim , vol.1 , pp. 359-367
    • McGreevy, R.L.1    Pusztai, L.2
  • 3
    • 33746970035 scopus 로고    scopus 로고
    • Jain SK, Fuhr J, Pellenq RJ-M, Pikunic J, Bichara C, Gubbins KE. Stability of porous carbon structures obtained from Reverse Monte Carlo using tight binding and bond order Hamiltonians. Stud Surf Sci Catal, in press.
  • 4
    • 0141957163 scopus 로고    scopus 로고
    • Structural modeling of porous carbons: constrained Reverse Monte Carlo method
    • Pikunic J., Clinard C., Cohaut N., Gubbins K.E., Guet J.M., Pellenq R.J.-M., et al. Structural modeling of porous carbons: constrained Reverse Monte Carlo method. Langmuir 19 20 (2003) 8565-8582
    • (2003) Langmuir , vol.19 , Issue.20 , pp. 8565-8582
    • Pikunic, J.1    Clinard, C.2    Cohaut, N.3    Gubbins, K.E.4    Guet, J.M.5    Pellenq, R.J.-M.6
  • 5
    • 33746946138 scopus 로고    scopus 로고
    • Jain SK, Gubbins KE, Pellenq RJ-M, Pikunic J. Molecular modeling of porous carbons using Hybrid Reverse Monte Carlo. Langmuir, in press.
  • 6
    • 0041757756 scopus 로고    scopus 로고
    • Hybrid approach for generating realistic amorphous carbon structures using Metropolis and Reverse Monte Carlo
    • Opletal G., Petersen T., O'Malley B., Snook I., McCulloch D.G., Marks N.A., et al. Hybrid approach for generating realistic amorphous carbon structures using Metropolis and Reverse Monte Carlo. Mol Sim 28 10-11 (2002) 927-938
    • (2002) Mol Sim , vol.28 , Issue.10-11 , pp. 927-938
    • Opletal, G.1    Petersen, T.2    O'Malley, B.3    Snook, I.4    McCulloch, D.G.5    Marks, N.A.6
  • 7
    • 4043060990 scopus 로고    scopus 로고
    • Microstructure of an industrial char by diffraction techniques and Reverse Monte Carlo modeling
    • Petersen T., Yarovsky I., Snook I., McCulloch D.G., and Opletal G. Microstructure of an industrial char by diffraction techniques and Reverse Monte Carlo modeling. Carbon 42 (2004) 2457-2469
    • (2004) Carbon , vol.42 , pp. 2457-2469
    • Petersen, T.1    Yarovsky, I.2    Snook, I.3    McCulloch, D.G.4    Opletal, G.5
  • 8
    • 25144509001 scopus 로고    scopus 로고
    • Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation
    • Jain S.K., Pikunic J., Pellenq R.J.-M., and Gubbins K.E. Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation. Adsorption 11 (2005) 355-360
    • (2005) Adsorption , vol.11 , pp. 355-360
    • Jain, S.K.1    Pikunic, J.2    Pellenq, R.J.-M.3    Gubbins, K.E.4
  • 9
    • 33644817086 scopus 로고
    • Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
    • Brenner D.W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Phys Rev B 42 15 (1990) 9458-9471
    • (1990) Phys Rev B , vol.42 , Issue.15 , pp. 9458-9471
    • Brenner, D.W.1
  • 10
    • 26444479778 scopus 로고
    • Optimization by simulated annealing
    • Kirkpatrick S., Gelatt C.D., and Vecchi M.P. Optimization by simulated annealing. Science 220 (1983) 671-680
    • (1983) Science , vol.220 , pp. 671-680
    • Kirkpatrick, S.1    Gelatt, C.D.2    Vecchi, M.P.3
  • 12
    • 0032804118 scopus 로고    scopus 로고
    • Pore size distributions in porous glasses: a computer simulation study
    • Gelb L.D., and Gubbins K.E. Pore size distributions in porous glasses: a computer simulation study. Langmuir 15 (1999) 305-308
    • (1999) Langmuir , vol.15 , pp. 305-308
    • Gelb, L.D.1    Gubbins, K.E.2
  • 14
    • 18844405710 scopus 로고    scopus 로고
    • Argon and nitrogen adsorption in disordered nanoporous carbons: simulation and experiment
    • Pikunic J., Llewellyn P., Pellenq R.J.-M., and Gubbins K.E. Argon and nitrogen adsorption in disordered nanoporous carbons: simulation and experiment. Langmuir 21 (2005) 4431-4440
    • (2005) Langmuir , vol.21 , pp. 4431-4440
    • Pikunic, J.1    Llewellyn, P.2    Pellenq, R.J.-M.3    Gubbins, K.E.4
  • 15
    • 0009004034 scopus 로고
    • Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions
    • Jorgensen W.L., and Nguyen T.B. Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. J Comput Chem 14 2 (1993) 195-205
    • (1993) J Comput Chem , vol.14 , Issue.2 , pp. 195-205
    • Jorgensen, W.L.1    Nguyen, T.B.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.