Co-crystal structure of HCN:ethane

• Mode of collection: Simulation
• Description of the mode of collection: Co-crystal structures have been predicted with CALYPSO v6 coupled to Density Functional Theory calculations using the Vienna Ab initio Software Package (VASP) version 5.4.4, details of which are provided in https://doi.org/10.26434/chemrxiv-2024-t8l8v. Molecular dynamics simulations have been performed with CP2K, v2024.1, at the PBE-D3(BJ)/DZVP level of theory.
• Time period(s) for data collection: 2020-01-01 – 2024-10-25
• Source of the data: Research data: Unpublished, Research data

Funding 1

• Funding agency: Swedish Research council
• Funding agency's reference number: 2020-04305
• Project name on the application: Computational Astrobiology: The Rise of Macromolecules
• Funding information: The goal of this project is to enhance our knowledge of chemical structures and processes that may play a role in life’s possible origins. We will apply quantum chemical calculations to study the properties and reactions of in particular hydrogen cyanide, one of the most abundant and widely distributed organic molecules in astrochemical environments. Together with collaborators, we aim to answer the following questions: How can heterocycles, including nucleobase-analogs, form from HCN polymers? What is the catalytic potential of HCN nanocrystals? What role might co-crystals have on worlds such as Saturn’s moon Titan? What are the next steps in the development of computational astrobiology? State-of-the-art computational methods, including steered ab initio molecular dynamics and structure prediction algorithms will be applied to several of these questions for the first time. Outcomes of this research will be concrete predictions of chemical structures and phenomena that will be amenable for verification by low temperature experiments by collaborating groups, by ongoing and future sample-return missions to asteroids and comets, as well as the recently selected Dragonfly mission to Saturn’s moon Titan.

Funding 2

• Funding agency: Swedish Research Council
• Funding agency's reference number: 2016-04127_VR
• Project name on the application: Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
• Funding information: This research marks a beginning aimed at identifying entirely new classes of materials, starting with what can be made from one of nature’s simplest building blocks, hydrogen cyanide (HCN). It also intends to further the development of methods for analyzing chemical bonding and predicting material properties. I will combine structure search algorithms with quantum mechanical calculations to explore unknown materials, calculate their properties and seek ways to synthesize those most interesting. HCN is, of course, toxic, and whereas chemists are used to handling dangerous chemicals this is often unpractical, making computational studies ideal for its exploration. The combinatorial possibilities of HCN-based materials are incredibly diverse, varying in mechanical, electronic and chemical properties. Several are expected to be nontoxic; others will be able to teach us structure – function relationships and provide us with design rules for emergent properties such as semiconduction, ferroelectricity and catalytic activity. HCN is ubiquitous in the Universe and molecules and materials made thereof have long been suspected key to the chemistry that gave rise to life. HCN is, for instance, found in ample amounts in the atmosphere of Saturn’s moon Titan, where it has mysteriously vanished at the surface. By collaborating with planetary scientists I will investigate if HCN-based polymers can explain part of the surface chemistry, and, maybe, provide a base for prebiotic chemistry.

Funding 3

• Funding agency: Council of Government of the Principality of Asturias
• Funding agency's reference number: AYUD/2021/58773

Funding 4

• Funding agency: Agencia Estatal de Investigación
• Funding agency's reference number: PID2021-122585NB-C22

Funding 5

• Funding agency: National Aeronautics and Space Administration (NASA)
• Funding agency's reference number: 80NM0018D0004