Quantum Chemical Exploration of Nitriles in Prebiotic Chemistry and Astrobiology
Licentiatavhandling, 2020

The Universe hosts countless different chemical environments, such as planets, moons, comets and the interstellar medium. The diverse pressures, temperatures and chemical compositions of these environments make a wide variety of processes possible. Knowledge about the chemical processes that occur in such remote locations is largely limited by what is observable by telescopes or site-specific missions. Gaining a deeper understanding of this chemistry is valuable when testing different hypotheses regarding the history and evolution of our Universe and can be important for informing the design of space missions.

In this thesis we computationally evaluate the thermodynamic and kinetic stability of chemical structures that may be relevant to prebiotic chemistry, the chemistry that preceded life, and astrobiology. The thesis describes the use of steered molecular dynamics to study the formation of iminoacetonitrile, a hydrogen cyanide dimer and a proposed prebiotic intermediate. The mechanism of iminoacetonitrile formation is found to be consistent with an established hypothesis. However, the reaction is predicted to proceed over a timescale of several months near room temperature, two orders of magnitude slower than the rate of polymer appearance. Future studies into the reactivity of iminoacetonitrile are proposed to better delineate a comparison between theory and experiments.

We investigate the plausibility for a different kind of membrane structure, the azotosome, to form in the frigid hydrocarbon lakes of Titan. Comparisons of the stability of azotosomes relative to the crystal structure of their building block acrylonitrile predict that self-assembly of such membranes is unlikely.

metadynamics

astrochemistry

iminoacetonitrile

hydrogen cyanide

acrylonitrile

azotosome

Titan

Online
Opponent: Anders Hellman, Chalmers tekniska högskola, Sverige



Författare

Hilda Sandström

Chalmers, Kemi och kemiteknik, Kemi och biokemi, Fysikalisk kemi

Can polarity-inverted membranes self-assemble on Titan?

Science advances,; Vol. 6(2020)

Artikel i vetenskaplig tidskrift

Sandström, Hilda and Rahm, Martin. The Formation of Iminoacetonitrile, a Missing Prebiotic Intermediate, in Polar Media

Ämneskategorier

Fysikalisk kemi

Teoretisk kemi

Licentiatuppsatser vid Institutionen för kemi och kemiteknik, Chalmers tekniska högskola: 2020:20

Utgivare

Chalmers tekniska högskola

Online

Online

Opponent: Anders Hellman, Chalmers tekniska högskola, Sverige

Mer information

Senast uppdaterat

2020-11-23