SNIC SUPR
Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
Dnr:

SNIC 2019/3-211

Type:

SNIC Medium Compute

Principal Investigator:

Martin Rahm

Affiliation:

Chalmers tekniska högskola

Start Date:

2019-04-03

End Date:

2020-04-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry

Allocation

Abstract

This resource request is meant to support the ongoing computational requirements of a VR project called Functional Materials Prediction with Implications for the Origin of Life and Planetary Science (2016-04127). The project involves the use of quantum mechanical calculations to predict and design advanced functional materials based on hydrogen cyanide (HCN) and related molecules, 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 project has now progressed to the point where a switch in the methodology is required. We have now transitioned into computational retro-synthesis of those materials most promising. To do this we utilize steered molecular dynamics simulations. To accurately determine the properties we need, a fully quantum mechanical treatment of the electronic degrees of freedom is necessary.