Handbook of Porous Materials

The following sections are included:

• Preface by Editors-in-Chief
• Preface by Volume Editor — Vol. 2
• Contents
• List of Abbreviations

The following sections are included:

• Introduction
• Densities
• Gas Adsorption
• Some Tips, Examples, and General Remarks on Adsorption Measurements
• Mercury Porosimetry
  • Introduction
  • Method and theory
  • Contact angle θ
  • Surface tension γ
  • Surface area calculations
  • Particle size determination
  • Densities obtained from mercury porosimetry
  • Compressibility
  • Hysteresis, pore connectivity, entrapment and snap-off
  • Inkbottle pores
  • Scanning or waiting for equilibrium
  • Influence of measuring speed on the result
  • Quality of the mercury
  • Cleanness of the sample
  • Cleanness of the sample holder
  • Size of the sample holder
  • Safety precautions and working environments for safe handling of mercury
• References

The following sections are included:

• Introduction
• Time Domain Nuclear Magnetic Resonance (NMR) — Relaxometry & Diffusometry
  • Introduction and Overview
  • Physical basis of NMR relaxation
  • Dipole-Dipole coupling
  • Paramagnetism
  • Diffusion
• Instrumentation and Methods
  • Low-field instrumentation
  • High-field instrumentation
  • Equipment for in situ time-domain NMR characterization
  • Data collection methods
• Applications of Time Domain NMR for Characterizing Porous Materials under Conditions of Use
• X-ray illuminated characterization — scattering & tomography
• Scattering
  • Introduction
  • Scattering vector
  • Scattering amplitude
  • Scattering intensity & the autocorrelation function of the scattering length density
  • Alternative routes from density to intensity
  • Application to a two-phase system
  • Correlation function of deviations
  • The invariant
  • Porod law
  • Porod length and chord lengths
  • Examples
• X-ray Computed Tomography
  • Introduction
  • The Fourier slice theorem
  • The Filtered Back-Projection (FBP) algorithm
  • Algebraic reconstruction techniques
  • X-ray computed tomography in heterogeneous catalysis
  • X-ray computed tomography in geological samples
  • X-ray computed tomography in electrochemistry
• Outlook/Prospective
• References

The following sections are included:

• Introduction
  • Carbonaceous materials
  • Carbon allotropes
    • Diamond
    • Graphite
    • Fullerenes
  • The functionality of carbonaceous materials
    • Molecular structure of naturally derived carbonaceous materials (van Krevelen diagram)
    • Molecular structure of carbonaceous materials obtained by pyrolysis
    • Surface functionality of porous carbonaceous materials
• Preparation of Carbonaceous Materials
  • Methods of carbonization
    • Carbonization by pyrolysis
    • Hydrothermal carbonization
    • Formation of carbon materials through vapour deposition
  • Nature of precursors
    • Producing bio-char from agricultural waste
    • Producing bio-char from wood biomass
• Creating Carbon Materials Containing Porous Networks
  • Activation processes for micropore formation in carbons
  • Developing of mesoporous carbon materials (MCMs)
    • Templating methods
• References

The following sections are included:

• Introduction
  • Benefits of computational experiments
  • Nanoporous materials
  • Pore system of a material
  • Structure models
  • The unit cell
  • Structure file formats
  • Where can you find zeolite and MOF structural information?
  • Periodic boundary conditions and the minimum-image convention
  • Force fields
  • Running a simulation
  • Units and conversions
  • Outline
• Structural Properties
  • Energy landscapes
  • Characterization of the pore system of a material
  • Surface areas, pore volume and pore-size distributions
  • Molecular Mechanics (MM)
• Monte Carlo (MC) and Adsorption
  • Basics
  • NVT ensemble
  • Adsorption: Gibbs and grand-canonical ensemble
  • Enthalpy of adsorption
  • Mixture adsorption simulations
  • Ideal Adsorbed Solution Theory (IAST)
• Molecular Dynamics (MD) and Diffusion
  • Newton’s equations of motion
  • Thermo- and barostats
  • Radial distribution functions
  • Dynamic correlation functions
  • Mean-squared displacement and single component diffusion
  • Activation energy
  • Free energy analysis and dc-TST
  • Selectivity
• Breakthrough Simulation of Fixed-bed Separation Devices
  • Introduction
  • Modeling the fixed-bed
• Conclusion
• Acknowledgements
• References
• Appendix: RASPA Input for Computing Adsorption and Diffusion Properties
  • Introduction
  • Force field files for CO₂ and CH₄ in zeolites
    • pseudo atoms.def atom definition file
    • CO2.def molecule file
    • methane.def molecule file
    • nitrogen.def molecule file
    • ITQ-29.cif framework definition file
    • force field mixing rules.def force field definition file
    • Blocked pocket definitions
  • Structural properties of ITQ-29
    • Surface area
    • Void-fraction
    • Pore-size distribution
    • Minimization of CO₂ in ITQ-29
    • Gibbs single component adsorption of CO₂ in ITQ-29 using CBMC
    • CO₂ single component adsorption using CBMC
    • CH₄ single component adsorption using CBMC
  • Mixture adsorption of CO₂/CH₄ in ITQ-29
    • Mixture adsorption of CO₂/CH₄ in ITQ-29 using CBMC
  • Dynamical properties of CO₂ and CH₄ in ITQ-29
    • MSD, VACF, and RDF of CH₄ in ITQ-29 using MD
  • Free energy profiles of CH₄ in ITQ-29 at 300 K and 4 molecules per cavity

The following section is included:

• Index