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- W3048506808 abstract "Hydrogen cyanide (HCN) is a critical reactive source of nitrogen for building key biomolecules relevant for the origin of life. Still, many HCN reactions remain uncharacterized by experiments and theory, and the complete picture of HCN production in planetary atmospheres is not fully understood. To improve this situation, we develop a novel technique making use of computational quantum chemistry, experimental data, and atmospheric numerical simulations. First, we use quantum chemistry simulations to explore the entire field of possible reactions for a list of primary species in N2-, CH4-, and H2-dominated atmospheres. In this process, we discover 33 new reactions with no previously known rate coefficients. From here, we develop a consistent reduced atmospheric hybrid chemical network (CRAHCN) containing experimental values when available and our calculated rate coefficients otherwise. Next, we couple CRAHCN to a 1D chemical kinetic model (ChemKM) to compute the HCN abundance as a function of atmospheric depth on Titan. Our simulated atmospheric HCN profile agrees very well with the Cassini observations. CRAHCN contains 104 reactions; however, nearly all of the simulated atmospheric HCN profile can be obtained using a scaled-down network of only 19 dominant reactions. From here, we form a complete picture of HCN chemistry in Titan's atmosphere, from the dissociation of the main atmospheric species, down to the direct production of HCN along four major channels. One of these channels was first discovered and characterized in Pearce et al. and this work." @default.
- W3048506808 created "2020-08-18" @default.
- W3048506808 creator A5013834382 @default.
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- W3048506808 creator A5063128566 @default.
- W3048506808 creator A5080805971 @default.
- W3048506808 creator A5086025756 @default.
- W3048506808 date "2020-09-28" @default.
- W3048506808 modified "2023-10-06" @default.
- W3048506808 title "HCN Production in Titan’s Atmosphere: Coupling Quantum Chemistry and Disequilibrium Atmospheric Modeling" @default.
- W3048506808 cites W1492439073 @default.
- W3048506808 cites W1550173709 @default.
- W3048506808 cites W156945926 @default.
- W3048506808 cites W1632862684 @default.
- W3048506808 cites W1640577008 @default.
- W3048506808 cites W1641606778 @default.
- W3048506808 cites W1899362626 @default.
- W3048506808 cites W1964277413 @default.
- W3048506808 cites W1964632089 @default.
- W3048506808 cites W1964696746 @default.
- W3048506808 cites W1965340484 @default.
- W3048506808 cites W1965454628 @default.
- W3048506808 cites W1969209996 @default.
- W3048506808 cites W1970510875 @default.
- W3048506808 cites W1971597398 @default.
- W3048506808 cites W1971855427 @default.
- W3048506808 cites W1974229877 @default.
- W3048506808 cites W1977285004 @default.
- W3048506808 cites W1977483385 @default.
- W3048506808 cites W1978530011 @default.
- W3048506808 cites W1980046402 @default.
- W3048506808 cites W1982356449 @default.
- W3048506808 cites W1984423174 @default.
- W3048506808 cites W1984879510 @default.
- W3048506808 cites W1985146227 @default.
- W3048506808 cites W1986138562 @default.
- W3048506808 cites W1987692191 @default.
- W3048506808 cites W1988582784 @default.
- W3048506808 cites W1989071799 @default.
- W3048506808 cites W1990664605 @default.
- W3048506808 cites W1991602826 @default.
- W3048506808 cites W1993077801 @default.
- W3048506808 cites W1994596712 @default.
- W3048506808 cites W1996625756 @default.
- W3048506808 cites W1996812662 @default.
- W3048506808 cites W1997542682 @default.
- W3048506808 cites W199804139 @default.
- W3048506808 cites W2001131209 @default.
- W3048506808 cites W2001526405 @default.
- W3048506808 cites W2002211440 @default.
- W3048506808 cites W2002858958 @default.
- W3048506808 cites W2003943767 @default.
- W3048506808 cites W2006981860 @default.
- W3048506808 cites W2008250541 @default.
- W3048506808 cites W2008860153 @default.
- W3048506808 cites W2009010257 @default.
- W3048506808 cites W2009031704 @default.
- W3048506808 cites W2009389201 @default.
- W3048506808 cites W2009797499 @default.
- W3048506808 cites W2010578670 @default.
- W3048506808 cites W2011689435 @default.
- W3048506808 cites W2014737813 @default.
- W3048506808 cites W2015364324 @default.
- W3048506808 cites W2016033843 @default.
- W3048506808 cites W2016458230 @default.
- W3048506808 cites W2016793761 @default.
- W3048506808 cites W2017511265 @default.
- W3048506808 cites W2018163186 @default.
- W3048506808 cites W2021490852 @default.
- W3048506808 cites W2022640308 @default.
- W3048506808 cites W2022818519 @default.
- W3048506808 cites W2022939605 @default.
- W3048506808 cites W2023271753 @default.
- W3048506808 cites W2023678071 @default.
- W3048506808 cites W2024471196 @default.
- W3048506808 cites W2025285243 @default.
- W3048506808 cites W2026290291 @default.
- W3048506808 cites W2026600944 @default.
- W3048506808 cites W2027010752 @default.
- W3048506808 cites W2028054907 @default.
- W3048506808 cites W2029298181 @default.
- W3048506808 cites W2029896858 @default.
- W3048506808 cites W2031776836 @default.
- W3048506808 cites W2031924952 @default.
- W3048506808 cites W2032086775 @default.
- W3048506808 cites W2033925128 @default.
- W3048506808 cites W2034711044 @default.
- W3048506808 cites W2034797281 @default.
- W3048506808 cites W2038086890 @default.
- W3048506808 cites W2038205272 @default.
- W3048506808 cites W2039174743 @default.
- W3048506808 cites W2039495070 @default.
- W3048506808 cites W2040236500 @default.
- W3048506808 cites W2040400677 @default.
- W3048506808 cites W2042365165 @default.
- W3048506808 cites W2046536088 @default.
- W3048506808 cites W2046910032 @default.
- W3048506808 cites W2046947117 @default.