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doi:10.22028/D291-37709
Titel: | Mechanochemical Ionization: Differentiating Pressure-, Shear-, and Temperature-Induced Reactions in a Model Phosphate |
VerfasserIn: | Sukhomlinov, Sergey V. Kickelbick, Guido Müser, Martin H. |
Sprache: | Englisch |
Titel: | Tribology Letters |
Bandnummer: | 70 |
Heft: | 4 |
Verlag/Plattform: | Springer Nature |
Erscheinungsjahr: | 2022 |
Freie Schlagwörter: | Tribochemistry Mechanochemistry ZDDP Triboelectricity |
DDC-Sachgruppe: | 500 Naturwissenschaften 540 Chemie |
Dokumenttyp: | Journalartikel / Zeitschriftenartikel |
Abstract: | Using density-functional theory-based molecular dynamics simulations, we study stress and temperature-induced chemical reactions in bulk systems containing triphosphoric acid and zinc phosphate molecules. The nature of the products depends sensitively on the imposed conditions, e.g., isotropic and even more so shear stress create (zwitter-) ionic products. Free ions also emerge from thermal cycles, but the reactions are endothermic rather than exothermic as for stress-induced transitions and zinc atoms remain four-coordinated. Hydrostatic stresses required for reactions to occur lie well below those typical for tribological micro-contacts of stiff solids and are further reduced by shear. Before zinc atoms change their coordination under stress, proton mobility increases, i.e., hydrogen atoms start to change the oxygen atom they are bonded to within 10 ps time scales. The hydrostatic stress for this to occur is reduced with increasing shear. Our finding suggests that materials for which number, nature, and mobility of ions are stress sensitive cannot have a well-defined position in the triboelectric series, since local contact stresses generally depend on the stiffness of the counter body. Moreover, our simulations do not support the idea that chemical reactions in a tribo-contact are commonly those that would be obtained through heating alone. |
DOI der Erstveröffentlichung: | 10.1007/s11249-022-01644-w |
URL der Erstveröffentlichung: | https://link.springer.com/article/10.1007/s11249-022-01644-w |
Link zu diesem Datensatz: | urn:nbn:de:bsz:291--ds-377094 hdl:20.500.11880/34111 http://dx.doi.org/10.22028/D291-37709 |
ISSN: | 1023-8883 1573-2711 |
Datum des Eintrags: | 26-Okt-2022 |
Fakultät: | NT - Naturwissenschaftlich- Technische Fakultät |
Fachrichtung: | NT - Chemie |
Professur: | NT - Prof. Dr. Guido Kickelbick |
Sammlung: | SciDok - Der Wissenschaftsserver der Universität des Saarlandes |
Dateien zu diesem Datensatz:
Datei | Beschreibung | Größe | Format | |
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s11249-022-01644-w.pdf | 1,51 MB | Adobe PDF | Öffnen/Anzeigen |
Diese Ressource wurde unter folgender Copyright-Bestimmung veröffentlicht: Lizenz von Creative Commons