Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2007-01-15
Physics
Condensed Matter
Statistical Mechanics
9 pages, accepted for publication in Phys. Chem. Chem. Phys. for the special issue of the CECAM workshop: Computational aspect
Scientific paper
10.1039/b614980d
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.
Caremans Tom P.
Kirschhock Christine E. A.
Martens Johan A.
van Erp Titus S.
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