SNIC SUPR
Material and Reactivity Predictions under Extreme Conditions
Dnr:

SNIC 2021/1-17

Type:

SNIC Large Compute

Principal Investigator:

Martin Rahm

Affiliation:

Chalmers tekniska högskola

Start Date:

2021-07-01

End Date:

2022-01-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry

Allocation

Abstract

This resource request is meant to support the ongoing computational requirements of two VR projects called "Functional Materials Prediction with Implications for the Origin of Life and Planetary Science" (2016-04127), its continuation "Beräkning av astrobiologi: makromolekylernas uppkomst" (2020-04305), as well as a project funded by Åforsk, "Concepts and Predictions for New High Pressure Materials" (20-330). Our research involves the use of quantum mechanical calculations to predict and design advanced functional materials, several of which are based on hydrogen cyanide (HCN), and to investigate the possible role of HCN polymers in the origin of life. The research is motivated by the study low temperaturer chemistry on Saturn’s moon Titan through a collaboration with planetary scientists at Cornell and NASA-JPL [M. Rahm et al. PNAS, 113, 8121-8126, 2016]. Our expanded research is additionally motivated by the possibilities of entirely new kinds of materials and phenomenon under high pressure [e.g. M. Rahm et al. JACS, 141, 10253-10271, 2019]. The research has now progressed to a point where we perform computationally retro-synthesis of those materials most promising. To do this we utilize steered molecular dynamics simulations and structure prediction methodology. To accurately determine the properties we need, a fully quantum mechanical treatment of the electronic degrees of freedom is necessary.