Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface.
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.
Chair of Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
Julian
J
Schneider
Chair of Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
Karsten
K
Reuter
accelerated simulation; drug delivery; kinetics; molecular dynamics; solid/liquid interfaces