Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies

References

• Opletal , G. , Petersen , T. , O'Malley , B. , Snook , I. , McCulloch , D.G. , Marks , N.A. and Yarovsky , I. 2002 . Hybrid approach for generating realistic amorphous carbon structure using Metropolis and reverse Monte Carlo . Mol. Simul. , 28 : 927
   Web of Science ®Google Scholar
• Marks , N.A. 2000 . Generalizing the environment-dependent interaction potential for carbon . Phys. Rev. B , 63 : 035401
   Google Scholar
• Marks , N.A. 2002 . Modelling diamond-like carbon with the environment-dependent interaction potential . J. Phys.: Condens. Matter , 14 : 2901
   Web of Science ®Google Scholar
• Nguyen , T.X. and Bhatia , S.K. 2004 . Probing the pore wall structure of nanoporous carbons using adsorption . Langmuir , 20 : 3532
   Google Scholar
• Pikunic , J. and Gubbins , K.E. 2003 . Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons . Eur. Phys. J. E , 12 : 35
   PubMedGoogle Scholar
• Nguyen , T.X. and Bhatia , S.K. 2005 . Characterization of activated carbon fibers using argon adsorption . Carbon , 43 : 775
   Web of Science ®Google Scholar
• Olivier , J.P. 1995 . Modeling physical adsorption on porous and nonporous solids using density functional theory . J. Porous Mater. , 2 : 9
   Web of Science ®Google Scholar
• Ravikovitch , P.I. , Jagiello , J. , Tolles , D. and Neimark , A.V. DFT methods for micropore size characterization of activated carbons: role of pore wall heterogeneity . Carbon'01, International Conference on Carbon . Lexington
   Google Scholar
• Nguyen , T.X. and Bhatia , S.K. 2004 . Characterization of pore wall heterogeneity in nanoporous carbons using adsorption: the slit–pore model revisited . J. Phys. Chem. B , 108 : 14032
   Web of Science ®Google Scholar
• Nguyen , T.X. and Bhatia , S.K. 2005 . Characterization of heat-treated porous carbons using argon adsorption . Carbon , 44 : 646
   Google Scholar
• Nguyen , T.X. , Bhatia , S.K. and Nicholson , D. 2005 . Prediction of high-pressure adsorption equilibrium of supercritical gases using density functional theory . Langmuir , 21 : 3187
   PubMed Web of Science ®Google Scholar
• Malek , K. and Coppens , M.-O. 2001 . Effects of surface roughness on self- and transport diffusion in porous media in the Knudsen regime . Phys. Rev. Lett. , 87 : 125505
   PubMedGoogle Scholar
• McGreevy , R.L. and Putsai , L. 1988 . Reverse Monte Carlo simulation: a new technique for the determination of disordered structures . Mol. Simul. , 1 : 359
   Web of Science ®Google Scholar
• Thomson , K.T. and Gubbins , K.E. 2000 . Modelling structural morphology of microporous carbons by reverse Monte Carlo . Langmuir , 16 : 5761
   Web of Science ®Google Scholar
• Pikunic , J. , Clinard , C. , Cohaut , N. , Gubbins , K.E. , Guet , J.-M. , Pellenq , R.J.-M. , Rannou , I. and Rouzaud , J.-N. 2003 . Structural modeling of porous carbons: constrained reverse Monte Carlo method . Langmuir , 19 : 8565
   Web of Science ®Google Scholar
• Pikunic , J. , Gubbins , K.E. , Pellenq , R.J.-M. , Cohaut , N. , Rannou , I. , Guet , J.-M. , Clinard , C. and Rouzaud , J.-N. 2002 . Realistic molecular models for saccharose-based carbons . Appl. Surf. Sci. , 196 : 98
   Google Scholar
• Pikunic , J. , Llewellyn , P. , Pellenq , R.J.-M. and Gubbins , K.E. 2005 . Argon and nitrogen adsorption in disordered nanoporous carbons: simulation and experiment . Langmuir , 21 : 4431
   PubMed Web of Science ®Google Scholar
• Jain , S.K. , Fuhr , J. , Pellenq , R.J.-M. , Pikunic , J. , Bichara , C. and Gubbins , K.E. 2006 . Stability study of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians . Stud. Surf. Sci. Catal. , (in press)
   Google Scholar
• Jain , S.K. , Pikunic , J. , Pellenq , R.J.-M. and Gubbins , K.E. 2005 . Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation . Adsorption , 11 : 355
   Web of Science ®Google Scholar
• Opletal , G. , Petersen , T.C. , McCulloch , D.G. , Snook , I.K. and Yarovsky , I. 2005 . The structure of disordered carbon solids studied using a hybrid reverse Monte Carlo algorithm . J. Phys.: Condens. Matter , 17 : 2605
   Web of Science ®Google Scholar
• Petersen , T.C. , Yarovsky , I. , Snook , I. , McCulloch , D.G. and Opletal , G. 2003 . Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm . Carbon , 41 : 2403
   Web of Science ®Google Scholar
• Petersen , T. , Yarovsky , I. , Snook , I. , McCulloch , D.G. and Opletal , G. 2004 . Microstructure of an industrial char by diffraction techniques and reverse Monte Carlo modeling . Carbon , 42 : 2457
   Web of Science ®Google Scholar
• S.K. Jain, K.E. Gubbins, R.J.-M. Pellenq, J.P. Pikunic. Molecular modeling of porous carbons using hybrid reverse Monte Carlo. Langmuir, (in press).
   Google Scholar
• Brenner , D.W. 1990 . Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films . Phys. Rev. B. , 42 : 9458
   PubMed Web of Science ®Google Scholar
• Soper , A.K. 1990 . An amateur guide to the pitfalls of maximum entropy . Inst. Phys. Conf. Ser. , 107 : 57
   Google Scholar
• Kilpatrick , S. 1983 . Optimization by simulated annealing . Science , 220 : 671
   PubMedGoogle Scholar
• Marks , N.A. , McKenzie , D.R. and Pailthorpe , B.A. 1996 . Microscopic structure of tetrahedral amorphous carbon . Phys. Rev. Lett. , 76 : 768
   PubMed Web of Science ®Google Scholar
• Franzblau , D.S. 1991 . Computation of ring statistics for network models of solids . Phys. Rev. B , 44 : 4925
   PubMed Web of Science ®Google Scholar
• Stuart , S.J. , Tutein , A.B. and Harrison , J.A. 2000 . A reactive potential for hydrocarbon with intermolecular interactions . J. Chem. Phys. , 112 : 6472
   Web of Science ®Google Scholar
• Marks , N.A. , Cooper , N.C. and McKenzie , D.R. 2002 . Comparison of density-functional, tight-binding and empirical methods for the simulation of amorphous carbon . Phys. Rev. B , 65 : 075411
   Web of Science ®Google Scholar
• Knippenberg , M.T. , Kum , O. and Stuart , S.J. Structural study of amorphous carbon using adaptive interatomic reactive empirical bond-order potential model . NSTI Nanotechnology Conference and Trade Show . Anaheim
   Google Scholar
• Los , J.H. and Fasolino , A. 2003 . Intrinsic long-range bond-order potential for carbon: Performance in Monte Carlo simulations of graphitization . Phys. Rev. B , 68 : 024107
   Web of Science ®Google Scholar
• Gelb , L.D. and Gubbins , K.E. 1999 . Pore size distribution in porous glasses: a computer simulation study . Langmuir , 15 : 305
   Web of Science ®Google Scholar
• Dombrowski , R.J. , Hyduke , D.R. and Lastoskie , C.M. 2000 . Pore size analysis of activated carbons from argon and nitrogen porosimetry using density functional theory . Langmuir , 16 : 5041
   Web of Science ®Google Scholar
• Figueroa-Gerstenmaier , S. , Avalos , J.B. , Gelb , L.D. , Gubbins , K.E. and Vega , L.F. 2003 . Pore size distribution of porous glasses: a test of the independent pore model . Langmuir , 19 : 8592
   Google Scholar
• Evans , D.J. and Morriss , G.P. 1990 . Statistical Mechanics of Nonequilibrium Liquids , London : Academic .
   Google Scholar
• Nicholson , D. and Parsonage , N.G. 1982 . Computer simulation and the statistical mechanics of adsorption , 97 London : Academic Press .
   Google Scholar
• Olivier , J.P. 2000 . Comparison of the experimental isosteric heat of adsorption of argon on mesoporous silica with density functional theory calculations . Stud. Surf. Sci. Catal. , 128 : 81
   Google Scholar
• Krishnan , S.H. and Ayappa , K.G. 2003 . Modeling velocity autocorrelation functions of confined fluids: a memory function approach . J. Chem. Phys. , 118 : 690
   Web of Science ®Google Scholar