Compressive shear may play a significant role in chemical reactions. The combination of high pressure with mechanical shearing conditions can significantly alter reaction mechanisms and lead to a decrease in the onset pressure of structural transformations. In this work, we investigate amino acids under compressive shear due to their importance in the fields of chemistry and biology. First principles structure searches are performed using USPEX to investigate phase transitions under compressive shear. Metadynamics simulations are also performed to study condensation reaction barriers and pathways. A comparison to experiments is provided when available.

Modeling peptides under simultaneous application of high pressure and plastic shear

2019 Spring National Meeting

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