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

被引：10
作者：
Herdes, C
Santos, MA
Abelló, S
Medina, F
Vega, LF
机构：
[1] CSIC, ICMAB, Barcelona 08193, Spain
[2] Univ Libre Bruxelles, SCMBB, B-1050 Brussels, Belgium
[3] Univ Rovira & Virgili, Dept Engn Quim, ETSEQ, Tarragona 43007, Spain
来源：
APPLIED SURFACE SCIENCE | 2005年 / 252卷 / 03期
关键词：
plugged hexagonal templated silica; nitrogen adsorption; molecular simulations; regularization procedure; singular value decomposition; Discrete Picard condition;
D O I：
10.1016/j.apsusc.2005.02.069
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：538 / 547
页数：10
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