ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

preprint
submitted on 10.08.2020 and posted on 11.08.2020 by Tim Stauch

A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressures. The implementation of the X-HCFF approach is straightforward and the computational cost is practically the same as for a regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately.

History

Email Address of Submitting Author

tstauch@uni-bremen.de

Institution

University of Bremen

Country

Germany

ORCID For Submitting Author

0000-0001-7599-3578

Declaration of Conflict of Interest

There are no conflicts of interest to declare.

Version Notes

Initial submission

Exports

Logo branding

Exports