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2015 | OriginalPaper | Buchkapitel

Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity

verfasst von : Gurpaul S. Kochhar, Gavin S. Heverly-Coulson, Nicholas J. Mosey

Erschienen in: Polymer Mechanochemistry

Verlag: Springer International Publishing

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Abstract

The use of mechanical stresses to induce chemical reactions has attracted significant interest in recent years. Computational modeling can play a significant role in developing a comprehensive understanding of the interplay between stresses and chemical reactivity. In this review, we discuss techniques for simulating chemical reactions occurring under mechanochemical conditions. The methods described are broadly divided into techniques that are appropriate for studying molecular mechanochemistry and those suited to modeling bulk mechanochemistry. In both cases, several different approaches are described and compared. Methods for examining molecular mechanochemistry are based on exploring the force-modified potential energy surface on which a molecule subjected to an external force moves. Meanwhile, it is suggested that condensed phase simulation methods typically used to study tribochemical reactions, i.e., those occurring in sliding contacts, can be adapted to study bulk mechanochemistry.

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Vorheriges Kapitel Molecular Mechanochemistry: Engineering and Implications of Inherently Strained Architectures

Nächstes Kapitel Supramolecular Chemistry and Mechanochemistry of Macromolecules: Recent Advances by Single-Molecule Force Spectroscopy

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Titel: Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity
verfasst von: Gurpaul S. Kochhar
Gavin S. Heverly-Coulson
Nicholas J. Mosey
Verlag: Springer International Publishing
Buch: Polymer Mechanochemistry
Print ISBN: 978-3-319-22824-2

Electronic ISBN: 978-3-319-22825-9

Copyright-Jahr: 2015
DOI: https://doi.org/10.1007/128_2015_648

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