HNCO-based synthesis of formamide in planetary atmospheres
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00495088" target="_blank" >RIV/61388955:_____/18:00495088 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/68081707:_____/18:00495088 RIV/00216208:11310/18:10387197
Výsledek na webu
<a href="http://dx.doi.org/10.1051/0004-6361/201833003" target="_blank" >http://dx.doi.org/10.1051/0004-6361/201833003</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1051/0004-6361/201833003" target="_blank" >10.1051/0004-6361/201833003</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
HNCO-based synthesis of formamide in planetary atmospheres
Popis výsledku v původním jazyce
Time-resolved Fourier transform infrared emission spectroscopy, Fourier transform absorption infrared spectroscopy, and high-resolution UV-ViS emission spectroscopy have been used to characterize the chemistry of isocyanic acid (HNCO) under glow discharge conditions in planetary atmospheres. HNCO mixtures (i.e., composed of di-hydrogen or ammonia) have been investigated in order to unveil the possible reaction pathways leading to the synthesis of the key prebiotic molecule formamide (HCONH2), upon planetary atmospheres containing isocyanic acid in presence of di-hydrogen and, separately, of ammonia. In addition, ab initio molecular dynamics simulations coupled with a modern metadynamics technique have been performed in order to identify the most likely chemical pathways connecting HNCO to formamide. It turned out that the direct hydrogenation of HNCO is thermodynamically favored. Incidentally, the experimental results supplied by a simplified kinetic model also proved the favorability of the reaction HNCO + H-2> HCONH2 which, moreover, spontaneously takes place in unbiased ab initio molecular dynamics simulations carried out under the effect of intense electric fields.
Název v anglickém jazyce
HNCO-based synthesis of formamide in planetary atmospheres
Popis výsledku anglicky
Time-resolved Fourier transform infrared emission spectroscopy, Fourier transform absorption infrared spectroscopy, and high-resolution UV-ViS emission spectroscopy have been used to characterize the chemistry of isocyanic acid (HNCO) under glow discharge conditions in planetary atmospheres. HNCO mixtures (i.e., composed of di-hydrogen or ammonia) have been investigated in order to unveil the possible reaction pathways leading to the synthesis of the key prebiotic molecule formamide (HCONH2), upon planetary atmospheres containing isocyanic acid in presence of di-hydrogen and, separately, of ammonia. In addition, ab initio molecular dynamics simulations coupled with a modern metadynamics technique have been performed in order to identify the most likely chemical pathways connecting HNCO to formamide. It turned out that the direct hydrogenation of HNCO is thermodynamically favored. Incidentally, the experimental results supplied by a simplified kinetic model also proved the favorability of the reaction HNCO + H-2> HCONH2 which, moreover, spontaneously takes place in unbiased ab initio molecular dynamics simulations carried out under the effect of intense electric fields.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2018
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Astronomy & Astrophysics
ISSN
1432-0746
e-ISSN
—
Svazek periodika
616
Číslo periodika v rámci svazku
SEP 5 2018
Stát vydavatele periodika
FR - Francouzská republika
Počet stran výsledku
11
Strana od-do
—
Kód UT WoS článku
000444015000001
EID výsledku v databázi Scopus
—