Crystal Growth & Design
Crystal Growth & Design
5 years ago

Tracking Dehydration Mechanisms in Crystalline Hydrates with Molecular Dynamics Simulations

Tracking Dehydration Mechanisms in Crystalline Hydrates with Molecular Dynamics Simulations
Kristoffer E. Johansson, Jukka Rantanen, Michael T. Ruggiero, J. Axel Zeitler, Anders S. Larsen
The dehydration of naproxen sodium dihydrate was investigated at the molecular level using the molecular dynamics based simulation. The partial dehydration of this dihydrate into the correct, experimentally reported, monohydrate was observed and the results indicate that the energy landscape crossed during this dehydration process is highly rugged. It was further observed that the computational dehydration rates at different faces of the crystal were not identical and indicated the complexity of the involved diffusion and nucleation processes.

Publisher URL: http://dx.doi.org/10.1021/acs.cgd.7b00889

DOI: 10.1021/acs.cgd.7b00889

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