Adsorption and Transport at the Nanoscale

Adsorption and Transport at the Nanoscale

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Features

  • Provides a timely overview of key computational methods and applications underpinning progress in the field
  • Discusses modeling and simulation of adsorption and transport phenomena in a variety of materials
  • Explores capabilities, drawbacks, and limitations of selected computational methods
  • Summary

    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.

    Table of Contents

    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

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