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Updated: Apr 5, 2026

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Published on: January 16, 2016
Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface
Julian Schneider1, Karsten Reuter1
1Chair of Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
Abstract:
We present a molecular simulation approach to efficiently determine quantitative rate constants for rare dissolution events from organic crystals. Metadynamics is employed to generate a tailored bias potential that accelerates the escape from the bound state in subsequent hyperdynamics simulations. The robustness and acceleration obtained in the application to kink site dissolution at the aspirin(001)/water interface suggests this technique as a suitable tool to unravel the atomic-scale mechanisms of crystal dissolution.
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