Nanoporous materials are used widely in industry as adsorbents, particularly for applications where selective adsorption of one fluid component from a mixture is important. Nanoscale structures are of increasing interest for micro- and nanofluidic devices. Computational methods have an important role to play in characterizing, understanding, and designing such materials. Adsorption and Transport at the Nanoscale gives a survey of computational methods and their applications in this burgeoning field.
Beginning with an overview of adsorption and transport phenomena at the nanoscale, this book details several important simulation techniques for characterization and modeling of nanomaterials and surfaces. Expert contributors from Europe, Asia, and the US discuss topics including Monte Carlo simulation for modeling gas adsorption; experimental and simulation studies of aniline in activated carbon fibers; molecular simulation of templated mesoporous materials and adsorption of guest molecules in zeolitic materials; as well as computer simulation of isothermal mass transport in graphitic slit pores. These studies elucidate the chemical and physical phenomena while demonstrating how to perform the simulation techniques, illustrating their advantages, drawbacks, and limitations.
A survey of recent progress in numerical simulation of nanomaterials, Adsorption and Transport at the Nanoscale explains the central role of molecular simulation in characterizing and designing novel materials and devices.
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