Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
||Functional Materials Prediction with Implications for the Origin of Life and Planetary Science|
||SNIC Small Storage|
||Martin Rahm <firstname.lastname@example.org>|
||Chalmers tekniska högskola|
||2022-12-21 – 2024-01-01|
This resource request is meant to support the ongoing computational requirements of one VR project called "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) and Vinnova "Utforska trycket för upptäckt av nya material" (2021-020405). 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 second research direction aims to explore novel materials and properties under conditions of extreme pressure. This line of research is motivated by previous SNIC-sponsored work which revealed the changing properties of atoms with compression [e.g., M. Rahm et al., J. Am. Chem. Soc. 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, activities that intermittently generate large amounts of data. I re-apply ahead of time for an enlargement of our current allocation, from 500GB to 1TB, as we now frequently hit the allocation sealing.