Inside Back Cover: Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics (Chem. Eur. J. 26/2015). Issue 26 (22nd June 2015)

• Record Type: Journal Article
• Authors: De Wispelaere, Kristof; Ensing, Bernd; Ghysels, An; Meijer, Evert Jan; Van Speybroeck, Veronique
• Is Part Of: Chemistry. Volume 21:Issue 26(2015)
• Page Start: 9571
• Page End: 9571
• Publication Date: 2015-06-22
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201590115
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>The free energy surface</bold> 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 <ext-link ext-link-type="doi" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">page 9385</ext-link> by B. Ensing, V. Van Speybroeck et al.<graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgjwxhmfmp" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></p> </abstract>