Adsorption and Transport at the Nanoscale explains the central role of molecular simulation in characterizing and designing novel materials and devices.

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

Contents

Adsorption and Transport at the Nanoscale

• Adsorption and Characterization
• Transport

Modeling Gas Adsorption in Slit-Pores Using Monte Carlo Simulation

• Methods
• The Gibbs Ensemble
• The Grand-Canonical Ensemble
• Some Thermodynamics
• Phase Coexistence Results
• Isotherm Results
• Characterization

Effect of Confinement of Melting in Slit-Shaped Pores: Experimental and Simulation

• Experimental Method
• Molecular Simulation Method
• Results
• Simulation Results

Synthesis and Characterization of Templated Mesoporous Materials Using Molecular Simulation

• Simulation Technique

Adsorption/Condensation of Xenon in Mesopores Having a Microporous Texture or a Surface Roughness

• Computational Details

Molecular Simulation of Adsorption of Guest Molecules in Zeolitic Materials: A Comparative Study of Intermolecular Potentials

• Computational Methodologies

Molecular Dynamics Simulationf for 1:1 Solvent Primitive Model Electrolyte Solutions

• Model and Computations

Computer Simulation of Isothermal Mass Transport in Graphite Slit Pores

• Transport in Single Micropores
• Calculation of Transport Properties via Computer Simulation
• Simulation Details

Simulation Study of Sorption of CO2 and N2 with Application to the Characterization of Carbon and Adsorbents

• Modeling of the Molecular Interactions
• Simulation Experiments
• GCMC Simulation Results
• Pore Size Characterization

Index

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