Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations

C. Herdes; M. A. Santos; F. Medina; L. F. Vega

Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We present results concerning the characterization of selected silica-based materials from a molecular modeling approach, together with some physical and mathematical tests to check the reliability of the obtained results. The experimental adsorption data is used in combination with Monte Carlo simulations and a regularization procedure in order to propose a reliable Pore Size Distribution (PSD). Individual adsorption isotherms are obtained by Monte Carlo simulations performed in the Grand Canonical ensemble. The methodology is applied to M41S materials, chosen due to their well defined pore geometry and pore size distribution, obtainable from alternative procedures. Our results are in excellent agreement with previous published results, demonstrating the reliability of this methodology for the characterization of other materials, with less well-defined structural properties.

Original language	English
Title of host publication	Materials Science Forum
Pages	1396-1400
Number of pages	5
Volume	514-516
Edition	PART 2
Publication status	Published - 2006
Event	3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005 - Aveiro, Portugal Duration: 20 Mar 2005 → 23 Mar 2005

Publication series

Name	Materials Science Forum
Number	PART 2
Volume	514-516
ISSN (Print)	02555476

Conference

Conference	3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005
Country	Portugal
City	Aveiro
Period	20/03/05 → 23/03/05

Keywords

M41S
Molecular simulations
Pore size distribution
Regularization procedure
Singular value decomposition

ASJC Scopus subject areas

Materials Science(all)

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Herdes, C, Santos, MA, Medina, F & Vega, LF 2006, Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. in Materials Science Forum. PART 2 edn, vol. 514-516, Materials Science Forum, no. PART 2, vol. 514-516, pp. 1396-1400, 3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005, Aveiro, Portugal, 20/03/05.

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abstract = "We present results concerning the characterization of selected silica-based materials from a molecular modeling approach, together with some physical and mathematical tests to check the reliability of the obtained results. The experimental adsorption data is used in combination with Monte Carlo simulations and a regularization procedure in order to propose a reliable Pore Size Distribution (PSD). Individual adsorption isotherms are obtained by Monte Carlo simulations performed in the Grand Canonical ensemble. The methodology is applied to M41S materials, chosen due to their well defined pore geometry and pore size distribution, obtainable from alternative procedures. Our results are in excellent agreement with previous published results, demonstrating the reliability of this methodology for the characterization of other materials, with less well-defined structural properties.",

keywords = "M41S, Molecular simulations, Pore size distribution, Regularization procedure, Singular value decomposition",

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AU - Santos, M. A.

AU - Medina, F.

AU - Vega, L. F.

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N2 - We present results concerning the characterization of selected silica-based materials from a molecular modeling approach, together with some physical and mathematical tests to check the reliability of the obtained results. The experimental adsorption data is used in combination with Monte Carlo simulations and a regularization procedure in order to propose a reliable Pore Size Distribution (PSD). Individual adsorption isotherms are obtained by Monte Carlo simulations performed in the Grand Canonical ensemble. The methodology is applied to M41S materials, chosen due to their well defined pore geometry and pore size distribution, obtainable from alternative procedures. Our results are in excellent agreement with previous published results, demonstrating the reliability of this methodology for the characterization of other materials, with less well-defined structural properties.

AB - We present results concerning the characterization of selected silica-based materials from a molecular modeling approach, together with some physical and mathematical tests to check the reliability of the obtained results. The experimental adsorption data is used in combination with Monte Carlo simulations and a regularization procedure in order to propose a reliable Pore Size Distribution (PSD). Individual adsorption isotherms are obtained by Monte Carlo simulations performed in the Grand Canonical ensemble. The methodology is applied to M41S materials, chosen due to their well defined pore geometry and pore size distribution, obtainable from alternative procedures. Our results are in excellent agreement with previous published results, demonstrating the reliability of this methodology for the characterization of other materials, with less well-defined structural properties.

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KW - Pore size distribution

KW - Regularization procedure

KW - Singular value decomposition

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