期刊
ENTROPY
卷 15, 期 10, 页码 4066-4083出版社
MDPI
DOI: 10.3390/e15104066
关键词
hydrogen cyanide; graph grammars; chemical space; mass spectrometry; chemical motif; polymerization; autocatalysis
资金
- Volkswagen Stiftung [I/82719]
- COST-Action [CM0703]
- Danish Council for Independent Research, Natural Sciences
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.
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