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 proceedingConference contribution

2 Citations (Scopus)

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 languageEnglish
Title of host publicationMaterials Science Forum
Pages1396-1400
Number of pages5
Volume514-516
EditionPART 2
Publication statusPublished - 2006
Event3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005 - Aveiro, Portugal
Duration: 20 Mar 200523 Mar 2005

Publication series

NameMaterials Science Forum
NumberPART 2
Volume514-516
ISSN (Print)02555476

Conference

Conference3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005
CountryPortugal
CityAveiro
Period20/03/0523/03/05

Fingerprint

Silicon Dioxide
Silica
Pore size
Molecular modeling
Adsorption isotherms
Structural properties
Adsorption
Geometry
Monte Carlo simulation

Keywords

  • M41S
  • Molecular simulations
  • Pore size distribution
  • Regularization procedure
  • Singular value decomposition

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Herdes, C., Santos, M. A., Medina, F., & Vega, L. F. (2006). Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. In Materials Science Forum (PART 2 ed., Vol. 514-516, pp. 1396-1400). (Materials Science Forum; Vol. 514-516, No. PART 2).

Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. / Herdes, C.; Santos, M. A.; Medina, F.; Vega, L. F.

Materials Science Forum. Vol. 514-516 PART 2. ed. 2006. p. 1396-1400 (Materials Science Forum; Vol. 514-516, No. PART 2).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.
Herdes C, Santos MA, Medina F, Vega LF. Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. In Materials Science Forum. PART 2 ed. Vol. 514-516. 2006. p. 1396-1400. (Materials Science Forum; PART 2).
Herdes, C. ; Santos, M. A. ; Medina, F. ; Vega, L. F. / Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. Materials Science Forum. Vol. 514-516 PART 2. ed. 2006. pp. 1396-1400 (Materials Science Forum; PART 2).
@inproceedings{5d842461dc8a4f3fa170e95db2116808,
title = "Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations",
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",
author = "C. Herdes and Santos, {M. A.} and F. Medina and Vega, {L. F.}",
year = "2006",
language = "English",
isbn = "9780878494026",
volume = "514-516",
series = "Materials Science Forum",
number = "PART 2",
pages = "1396--1400",
booktitle = "Materials Science Forum",
edition = "PART 2",

}

TY - GEN

T1 - Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations

AU - Herdes, C.

AU - Santos, M. A.

AU - Medina, F.

AU - Vega, L. F.

PY - 2006

Y1 - 2006

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.

KW - M41S

KW - Molecular simulations

KW - Pore size distribution

KW - Regularization procedure

KW - Singular value decomposition

UR - http://www.scopus.com/inward/record.url?scp=37848999644&partnerID=8YFLogxK

M3 - Conference contribution

SN - 9780878494026

VL - 514-516

T3 - Materials Science Forum

SP - 1396

EP - 1400

BT - Materials Science Forum

ER -