Kalendář akcí VŠCHT Praha
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2.12.2022 (pá)


14:30 - 16:00TALK: Ab initio mechanochemistry in condensed phase     

Mechanochemistry is a field with a long history going back at least to year 1892. But only about a decade ago it was transferred from macroscopic milling-type experiments down to the molecular level due to advances in molecular force probes.

I will start with one slide-explanation of a constant-force approach code implemented in the Car-Parrinello Molecular Dynamics (CPMD), to extensively discuss the usage of this technique together with metadynamics and thermodynamic integration.

 Ultimately, the computational tensile force approach was applied to deliver explanation to experimentally observed  a mechanochemical “switch” around 0.5 nN during reduction of the disufide bridge in aqueous solution. Successful application of metadynamics and thermodynamic integration with a series of constant tensile forces result in understanding of the experimentally observed unexpected change in reaction rate. [1, 2]

It is also turned out that some reaction paths…




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