Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface

被引：16

作者：

Schneider, Julian

Reuter, Karsten ^{[1
]}

机构：

[1] Tech Univ Munich, Chair Theoret Chem, D-85747 Garching, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2014年 / 5卷 / 21期

关键词：

ACCELERATED MOLECULAR-DYNAMICS; CRYSTAL-GROWTH; SIMULATION; CLASSIFICATION;

D O I：

10.1021/jz501939c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. [GRAPHICS]

引用

收藏

页码：3859 / 3862

页数：4

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