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 |
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Keywords
- M41S
- Molecular simulations
- Pore size distribution
- Regularization procedure
- Singular value decomposition
ASJC Scopus subject areas
- Materials Science(all)
Cite this
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 proceeding › Conference contribution
}
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 -