TY - JOUR
T1 - Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach
T2 - The case of PHTS materials
AU - Herdes, C.
AU - Santos, M. A.
AU - Abelló, S.
AU - Medina, F.
AU - Vega, L. F.
PY - 2005/10/31
Y1 - 2005/10/31
N2 - 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.
AB - 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.
KW - Discrete Picard condition
KW - Molecular simulations
KW - Nitrogen adsorption
KW - Plugged hexagonal templated silica
KW - Regularization procedure
KW - Singular value decomposition
UR - http://www.scopus.com/inward/record.url?scp=26444538826&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1016/j.apsusc.2005.02.069
U2 - 10.1016/j.apsusc.2005.02.069
DO - 10.1016/j.apsusc.2005.02.069
M3 - Article
AN - SCOPUS:26444538826
SN - 0169-4332
VL - 252
SP - 538
EP - 547
JO - Applied Surface Science
JF - Applied Surface Science
IS - 3
ER -