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Textural Characterization Using NLDFT - Dec. 2012

Course Name: Advanced Course
Textural Characterization of Porous Materials Using DFT/NLDFT
Availability: Open
Course Date: 12/07/2012  - 12/07/2012
Prerequisites:

This course is for the operators of the following instruments:

  • ASAP 2020 Physi
  • ASAP 2420
  • TriStar 3020
Class Highlights:

Who should attend?

Instrument users who want to better understand the density functional theory (molecular level) modeling of gas adsorption in porous materials and the use of these molecular models for pore structure characterization.

Curriculum

  • Local and Nonlocal density functional theory (NLDFT)
  • Development of molecular models for gas adsorption in pores of various shapes in various materials. One, two and three dimensional pore models
  • Using models (kernels) for the analysis of gas adsorption data to characterize pore structure of materials in terms of their pore size distribution (PSD)
  • Practical examples of using software for NLDFT data analysis
  • Understanding data deconvolution as a fitting procedure or as a solution of the integral equation
    • Regularization and smoothing
    • Balance between noise and goodness of fit

Background

The pore structure charcterization mehods based on classical thermodynamics (eg. Kelvin equation) fail for pores smaller than 3 nm. Molecular models have been used for the pore structure characterization of activated carbons and other porous materials for 20 years. In the first application of the molecular model for the determination of pore size distribution (PSD), the fluid density was calculated using the local density functional theory and the carbon pores were described as slits formed between infinite graphitic walls. PSD analysis methods were subsequently refined by employing more advanced density functional theories such as the nonlocal density functional theory (NLDFT) as well as Monte Carlo simulations.

The NLDFT analysis of PSD is applicable for both micropores and mesopores. Since the results of the analysis depend on the model applied, a number of NLDFT models were derived for various materials, gases and temperature conditions. These models are available in the Micromeritics data analysis software.

Training Fax Number: (770) 662-3696