Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
Title: Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
SNIC Project: SNIC 2021/23-393
Project Type: SNIC Small Storage
Principal Investigator: Martin Rahm <martin.rahm@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2021-07-01 – 2022-01-01
Classification: 10407
Homepage: http://www.rahmlab.com
Keywords:

Abstract

This resource request is meant to support the ongoing computational requirements of two VR project 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 largely motivated by the study of Saturn’s moon Titan through a collaboration with planetary scientists at Cornell and NASA-JPL [M. Rahm et al. PNAS, 113, 8121-8126, 2016]. 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.