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Inside Back Cover: Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics (Chem. Eur. J. 26/2015)
Author(s) -
De Wispelaere Kristof,
Ensing Bernd,
Ghysels An,
Meijer Evert Jan,
Van Speybroeck Veronique
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201590115
Subject(s) - cover (algebra) , zeolite , catalysis , molecular dynamics , chemistry , nanotechnology , computational chemistry , materials science , organic chemistry , engineering , mechanical engineering
The free energy surface of zeolite‐catalyzed reactions at real operating conditions is typically complex. As such, techniques that allow sampling of larger portions of the potential and free energy landscape are required to mimic experimental conditions as closely as possible. Various points on the free energy surface can be connected by a multitude of reaction paths. Mapping the free energy surface by advanced molecular dynamics simulations of a zeolite‐catalyzed reaction can hence be compared with studying a map in an atlas to discover the possible means of transport to travel between two cities. For the complete story see the Full Paper on page 9385 by B. Ensing, V. Van Speybroeck et al.