Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach. The case of PHTS materials
作者： C. Herdes , M.A. Santos , S. Abelló , F. Medina , L.F. Vega
DOI: 10.1016/J.APSUSC.2005.02.069
关键词:
摘要: We present here a methodology for searching robust pore size distribution (PSD) adsorbent materials. The method is based on combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, regularization procedure to invert the integral equation (Tikhonov solved by singular value decomposition), and needed experimental isotherm. selection several parameters available choices start are discussed here: kernel (number pores number points be included), fulfillment Discrete Picard condition, L-curve criteria, all leading find reliable PSD. applied plugged hexagonal templated silicas (PHTS), synthesized, characterized in our laboratory.
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