Functional Materials Prediction with Implications for the Origin of Life and Planetary Science

Dnr:

SNIC 2017/1-240

Type:

SNAC Medium

Principal Investigator:

Martin Rahm

Affiliation:

Chalmers tekniska högskola

Start Date:

2017-08-01

End Date:

2018-02-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10403: Materialkemi

Webpage:

http://www.chalmers.se/en/staff/Pages/rahmma.aspx

Allocation

Abstract

This resource request is meant to support the initial computational requirements of a VR start-up 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, which has begun by studying polymorphs of polyisocyanide [M. Rahm et al. PNAS, 113, 8121-8126, 2016]. We will couple different structure search algorithms to large scale quantum mechanical calculations to predict different materials, and proceed to calculate properties and perform in silico retro synthesis of those materials most promising. To accurately determine the properties we need, a fully quantum mechanical treatment of the electronic degrees of freedom is necessary.