| Chapter title |
Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity
|
|---|---|
| Chapter number | 648 |
| Book title |
Polymer Mechanochemistry
|
| Published in |
Topics in current chemistry, January 2015
|
| DOI | 10.1007/128_2015_648 |
| Pubmed ID | |
| Book ISBNs |
978-3-31-922824-2, 978-3-31-922825-9
|
| Authors |
Gurpaul S. Kochhar, Gavin S. Heverly-Coulson, Nicholas J. Mosey |
| 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. |
Mendeley readers
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Spain | 1 | 6% |
| Unknown | 15 | 94% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 7 | 44% |
| Student > Postgraduate | 2 | 13% |
| Lecturer > Senior Lecturer | 1 | 6% |
| Lecturer | 1 | 6% |
| Student > Bachelor | 1 | 6% |
| Other | 3 | 19% |
| Unknown | 1 | 6% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 8 | 50% |
| Engineering | 3 | 19% |
| Biochemistry, Genetics and Molecular Biology | 1 | 6% |
| Materials Science | 1 | 6% |
| Unspecified | 1 | 6% |
| Other | 0 | 0% |
| Unknown | 2 | 13% |