Adsorption and Transport at the Nanoscale: 1st Edition (Hardback) book cover

Adsorption and Transport at the Nanoscale

1st Edition

Edited by Nick Quirke

CRC Press

200 pages | 90 B/W Illus.

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pub: 2005-12-15
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Description

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

Subject Categories

BISAC Subject Codes/Headings:
SCI013060
SCIENCE / Chemistry / Industrial & Technical
TEC027000
TECHNOLOGY & ENGINEERING / Nanotechnology & MEMS