Atomistic simulations of the free-energy landscapes of interstellar chemical reactions: the case of methyl isocyanate
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F21%3A00555333" target="_blank" >RIV/68081707:_____/21:00555333 - isvavai.cz</a>
Result on the web
<a href="https://academic.oup.com/mnras/article-abstract/504/2/1565/6219088?redirectedFrom=fulltext" target="_blank" >https://academic.oup.com/mnras/article-abstract/504/2/1565/6219088?redirectedFrom=fulltext</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1093/mnras/stab958" target="_blank" >10.1093/mnras/stab958</a>
Alternative languages
Result language
angličtina
Original language name
Atomistic simulations of the free-energy landscapes of interstellar chemical reactions: the case of methyl isocyanate
Original language description
Although complex organic molecules are observed in a wide variety of environments, chemical reaction networks heading to their formation are higly debated. It is a major endeavour to model the rates of reactions and incorporate them into chemical networks. The vast majority of the computational investigations in astrochemistry take into consideration oversimplified molecular models where chemical reactions are simulated under vacuum conditions (gas phase) and with crudely approximated entropic contributions to the free energy. We use density functional theory-based molecular dynamics techniques coupled with state-of-the-art metadynamics methods to investigate the role of ices embedding the reactants in shaping the free-energy landscape of selected reactions. Ices are chemically defined at the same level of theory of the reactants themselves. We consider as test case the transformation of methane and isocyanic acid into molecular hydrogen and methyl isocyanate, a species bearing similarities with peptide bonds. We examine the thermodynamically unfavoured case of very stable reactants to magnify modifications in the energy configuration induced by a solid amorphous water ice, either pure or mixed with CO. The presence of an active medium modifies significantly the free-energy surface, widening the path connecting reactants and products, and decreasing substantially the energy barriers. Ices not only act as gatherers of reactants, but also create thermodynamic conditions favouring chemical evolution.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10308 - Astronomy (including astrophysics,space science)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Monthly Notices of the Royal Astronomical Society
ISSN
0035-8711
e-ISSN
1365-2966
Volume of the periodical
504
Issue of the periodical within the volume
2
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
1565-1570
UT code for WoS article
000659453800002
EID of the result in the Scopus database
2-s2.0-85106630758