Name
Title | ||
|---|---|---|
New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve |
Abstract | ||
|---|---|---|
A force field of the triclinic framework of AlPO4-34, important in methanol-hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO4-34 triclinic framework segment of 1216 atoms, containing the template molecules isopropylamine and water, was performed with explicit consideration of atomic charges. The average RMS difference between instantaneous positions of the framework atoms during 1 ns simulation and their positions in the structure determined from single crystal X-ray diffraction was calculated, and the average structure of the flexible framework was determined. The computed Debye-Waller factors and simulated FTIR spectra are in good agreement with the experimental data. The new force field permits detailed molecular dynamics simulations of flexible, charged aluminophosphate molecular sieves which should lead to a better understanding of the catalytic processes and the crucial role played by templating molecules. (C) 2007 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2008 | 10.1002/jcc.20774 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
all-atom force field,molecular dynamics simulation,AlPO4-34 molecular sieve | Force field (physics),Single crystal,Molecule,Computational chemistry,Atom,Chemistry,Triclinic crystal system,Molecular dynamics,Molecular sieve,Diffraction | Journal |
Volume | Issue | ISSN |
29 | 1 | 0192-8651 |
Citations | PageRank | References |
1 | 0.74 | 1 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Matej Praprotnik | 1 | 10 | 4.40 |
| Stanko Hocevar | 2 | 1 | 0.74 |
| Milan Hodoscek | 3 | 60 | 9.90 |
| Matej Penca | 4 | 11 | 1.64 |
| Dusanka Janezic | 5 | 205 | 34.72 |