caa a22 4500 463170423 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9026-4 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9026-4 On the physical adsorption of gases on carbon materials frommolecular simulation [Elektronische Daten] [G. Birkett, D. Do] In this paper we present a series of work covering a range of aspects relating molecular simulation to experiment. The importance of surface mediation type effects to the adsorption of simple and complex gases is demonstrated. Coupled with the adsorption of simple gases is their projection area when used for surface area determination. The pressure dependence of a projection area is demonstrated for argon at 77 and 87.3K. Asimple model is used to account for the degree of graphitisation of a surface is demonstrated and used to account for the isosteric heat behaviour of non-graphitised carbon blacks. Turning from surfaces to porous solids, an alternative treatment of experiment data (either sub or super critical) is presented that avoids the ambiguity of excess amounts adsorbed. Using this method one is able to obtain pore size distributions and amounts adsorbed without relying on such things as helium expansion volumes. Since this type of method is usually applied to composite solids we also demonstrate the correct method for calculating the heat of adsorption using independent sets of simulations. The final topic covered in this paper is an example of the information that can be gained from the heat capacity of an adsorbed phase. Springer Science+Business Media, LLC, 2007 Molecular simulation nationallicence Carbon adsorbents nationallicence Surface interaction nationallicence Pore size distribution nationallicence a m : Molecular projection area nm2 nationallicence C V : Heat capacity J/mol⋅K nationallicence g : Surface mediation factor - nationallicence g ( r ) : Radial distribution - nationallicence k B : Boltzmann's constant J/K nationallicence k sf : Binary interaction parameter - nationallicence L : Length of simulation box nm nationallicence m p : Mass of adsorbent particles in cell kg nationallicence N A : Avogadro's number mol−1 nationallicence N cell : Total amount in adsorption cell mol nationallicence P : Pressure Pa nationallicence q : Partial charge on Coulombs site e nationallicence Q : Heat released J nationallicence q st : Isosteric heat kJ/mol nationallicence r : Separation of interaction sites nm nationallicence S : Particle surface area m2/kg nationallicence V : Volume m3 nationallicence z 0 : Distance from surface at zero potential nm nationallicence ε : LJ well depth J nationallicence σ : LJ collision diameter nm nationallicence ε 0 : Permittivity of a vacuum C2/J⋅m nationallicence ρ s : Surface density of carbon atoms nm−2 nationallicence ρ b : Bulk density kmol/m3 nationallicence ρ : Average pore density kmol/m3 nationallicence Δ : Carbon layer separation nm nationallicence χ : Surface mediation damping constant - nationallicence Γ : Surface adsorption μmol/m2 nationallicence α : Volume of specific pore m3/kg nationallicence φ : Interaction energy J nationallicence Birkett G. School of Engineering, University of Queensland, QLD 4072, St Lucia, Australia aut Do D. School of Engineering, University of Queensland, QLD 4072, St Lucia, Australia aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 407-424 0929-5607 13:5-6<407 2007 13 10450 https://doi.org/10.1007/s10450-007-9026-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9026-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Birkett G. School of Engineering, University of Queensland, QLD 4072, St Lucia, Australia aut NATIONALLICENCE 700 1- Do D. School of Engineering, University of Queensland, QLD 4072, St Lucia, Australia aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 407-424 0929-5607 13:5-6<407 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer