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Mechanochemical Ionization: Differentiating Pressure-, Shear-, and Temperature-Induced Reactions in a Model Phosphate

  • 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.

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Document Type:Article
Author:Sergey SukhomlinovORCiD, Guido KickelbickORCiD, Martin MüserORCiD
Parent Title (English):Tribology letters
First Page:102
Year of first Publication:2022
Release Date:2022/09/28
Tag:ZDDP; mechanochemistry; tribochemistry; triboelectricity
Impact:03.106 (2022)
Funding Information:Deutsche Forschungsgemeinschaft (DFG) through Grant MU 1694/5-2
Groups:Funktionelle Mikrostrukturen
DDC classes:500 Naturwissenschaften und Mathematik / 540 Chemie
Open Access:Open Access
Signature:INM 2022/087
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International