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

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