Regensburg 2025 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.29: Poster
Monday, March 17, 2025, 19:00–21:00, P4
Mechanochemical Behavior and Flow Dynamics of Glycerol Aqueous Solutions Confined between Ferrous Surfaces: Atomic-scale Insights from Reactive Molecular Dynamics Simulations — •Vahid Fadaei Naeini1,2, Andreas Larsson1, and Roland Larsson2 — 1Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Sweden. — 2Machine Elements, Division of Machine Elements, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Sweden.
This study explores the tribochemical behavior of glycerol and its aqueous solutions confined between ferrous surfaces using reactive non-equilibrium molecular dynamics simulations. Results show that glycerol reduces friction effectively, with viscosity decreasing as water content increases. Pure glycerol achieves lower friction but exhibits significant wall slip and deviations from a linear velocity profile near the surfaces. Glycerol dissociation, influenced by shear stress and pressure, produces water and organic acid by-products, with dissociation rates decreasing at higher water concentrations. Atomic-scale analysis reveals increased surface wear and iron atom dissociation under elevated stresses. These findings highlight the balance between friction reduction, viscosity, and tribochemical reactivity in glycerol-water mixtures, offering insights for sustainable lubricant design under extreme conditions.
Keywords: Glycerol; Dissociation Rate; Mechanochemistry; Friction; Reactive MD Simulation