Titel
Navigating the Chemical Space of HCN Polymerization and Hydrolysis: Guiding Graph Grammars by Mass Spectrometry Data
Autor*in
Jakob Andersen
Department of Mathematics and Computer Science, University of Southern Denmark
Autor*in
Tommy Andersen
Institute of Physics, Chemistry and Pharmacy, University of Southern Denmark
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Abstract
Polymers of hydrogen cyanide and their hydrolysis products constitute a plausible, but still poorly understood proposal for early prebiotic chemistry on Earth. HCN polymers are generated by the interplay of more than a dozen distinctive reaction mechanisms and form a highly complex mixture. Here we use a computational model based on graph grammars as a means of exploring the chemical spaces of HCN polymerization and hydrolysis. A fundamental issue is to understand the combinatorial explosion inherent in large, complex chemical systems. We demonstrate that experimental data, here obtained by mass spectrometry, and computationally predicted free energies together can be used to guide the exploration of the chemical space and makes it feasible to investigate likely pathways and chemical motifs even in potentially open-ended chemical systems.
Stichwort
hydrogen cyanidegraph grammarschemical spacemass spectrometrychemical motifpolymerizationautocatalysis
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:501666
Erschienen in
Titel
Entropy
Band
15
Ausgabe
10
Seitenanfang
4066
Seitenende
4083
Verlag
MDPI AG
Erscheinungsdatum
2013
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