Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 25: Focus Session: Structure, Chemistry, and Ion Solvation at Solid-Liquid Interfaces II

O 25.1: Topical Talk

Dienstag, 17. März 2015, 14:00–14:30, HE 101

First-Principles Microkinetic Modeling at Solid-Liquid Interfaces: First Steps — •Karsten Reuter — Technische Universität München, Germany

Over the last decade first-principles based microkinetic models have become a common tool to describe solid-gas processes like heterogeneous catalysis or crystal growth. For processes at solid-liquid interfaces such modeling is in its infancy. Challenges arise already in the efficient treatment of solvation effects or in the determination of individual rate constants, where extended time-scale simulations are required to capture the often complex and rough free energy barriers.

In this talk I will review our first steps to address corresponding challenges, focusing on water/aspirin as a showcase application. For corresponding active pharmaceutical ingredients knowledge of their intrinsic dissolution rates is a cornerstone to optimize the pharmacokinetics. We achieve this goal within a spiral-growth microkinetic model that draws on dissolution rate constants obtained within a novel hyperdynamics-metadynamics molecular simulation approach.