Adsorption and Transport at the Nanoscale

ISBN: 9780415327015 出版年：2005 页码：198 CRC Press

ADSORPTION AND TRANSPORT AT THE NANOSCALE D. Nicholson and N. Quirke Adsorption and Characterization Transport Summary References MODELLING GAS ADSORPTION IN SLIT-PORES USING MONTE CARLO SIMULATION M.B. Sweatman and N. Quirke Introduction Methods The Gibbs Ensemble The Grand-Canonical Ensemble Some Thermodynamics Phase Coexistence Results Isotherm Results Characterization Summary Acknowledgments References EFFECT OF CONFINEMENT ON MELTING IN SLIT-SHAPED PORES: EXPERIMENTAL AND SIMULATION STUDY OF ANILINE IN ACTIVATED CARBON FIBERS M. Sliwinska-Bartkowiak, R. Radhakrishnan, and K.E. Gubbins Introduction Experimental Method Molecular Simulation Method Results Simulation Results Discussion and Conclusions Acknowledgments References SYNTHESIS AND CHARACTERIZATION OF TEMPLATED MESOPOROUS MATERIALS USING MOLECULAR SIMULATION F.R. Siperstein and K.E. Gubbins Introduction Simulation Technique Results Conclusions Acknowledgments References ADSORPTION/CONDENSATION OF XENON IN MESOPORES HAVING A MICROPOROUS TEXTURE OR A SURFACE ROUGHNESS R.J-M. Pellenq, B. Coasne, and P.E. Levitz Introduction Computational Details Result and Discussion Conclusion Acknowledgments References MOLECULAR SIMULATION OF ADSORPTION OF GUEST MOLECULES IN ZEOLITIC MATERIALS: A COMPARATIVE STUDY OF INTERMOLECULAR POTENTIALS A. Boutin, S. Buttefey, A.H. Fuchs, and A.K. Cheetham Introduction Computational Methodologies Results Conclusions Acknowledgments References MOLECULAR DYNAMICS SIMULATIONS FOR 1:1 SOLVENT PRIMITIVE MODEL ELECTROLYTE SOLUTIONS S-H. Suh, J-W. Park, K-R. Ha, S-C. Kim, and J.M.D. Macelroy Introduction Model and Computations Results and Discussion Conclusion Acknowledgments References COMPUTER SIMULATION OF ISOTHERMAL MASS TRANSPORT IN GRAPHITE SLIT PORES K. P. Travis and K.E. Gubbins Introduction Transport in Single Micropores Calculation of Transport Properties via Computer Simulation Simulation Details Results and Discussion Summary and Conclusions Acknowledgments References SIMULATION STUDY OF SORPTION OF CO2 AND N2 WITH APPLICATION TO THE CHARACTERIZATION OF CARBON ADSORBENTS S. Samios, G.K. Papadopoulos, T. Steriotis, and A.K. Stubos Introduction Modeling of the Molecular Interactions Simulation Experiments GCMC Simulation Results Pore Size Characterization Concluding Remarks Acknowledgments References INDEX