Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

C. Herdes, M. A. Santos, S. Abelló, F. Medina, L. F. Vega

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We present here a methodology for searching a robust pore size distribution (PSD) for adsorbent materials. The method is based on a combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, a regularization procedure to invert the adsorption integral equation (Tikhonov regularization solved by singular value decomposition), and the needed experimental adsorption isotherm. The selection of several parameters from the available choices to start the procedure are discussed here: the size of the kernel (number of individual pores and number of experimental adsorption points to be included), the fulfillment of the Discrete Picard condition, and the L-curve criteria, all leading to find a reliable and robust PSD. The procedure is applied to plugged hexagonal templated silicas (PHTS), synthesized, and characterized in our laboratory.

Original languageEnglish
Pages (from-to)538-547
Number of pages10
JournalApplied Surface Science
Volume252
Issue number3
DOIs
Publication statusPublished - 31 Oct 2005

Keywords

  • Discrete Picard condition
  • Molecular simulations
  • Nitrogen adsorption
  • Plugged hexagonal templated silica
  • Regularization procedure
  • Singular value decomposition

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