|
| | | | |
| | | |
| Stat |
Members: 3665
Articles: 2'599'751
Articles rated: 2609
25 January 2025 |
|
| | | | |
|
Article overview
| |
|
|
Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis | | Titus S. van Erp
; Tom P. Caremans
; Christine E. A. Kirschhock
; Johan A. Martens
; | | Date: |
15 Jan 2007 | | Subject: | Statistical Mechanics | | Abstract: | The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an importance sampling of true dynamical pathways. Recently, it was shown that the efficiency of TIS to calculate reaction rates is less sensitive to the choice of reaction coordinate than those of the standard free energy based techniques. This could be an important advantage in complex systems for which a good reaction coordinate is usually very difficult to find. We explain the principles of this method and discuss some of the promising applications related to zeolite formation. | | Source: | arXiv, cond-mat/0701335 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
|
| |
|
|
|
REGISTER