TY - JOUR
T1 - Toward Consistent Modeling of Atmospheric Chemistry and Dynamics in Exoplanets
T2 - Validation and Generalization of the Chemical Relaxation Method
AU - Tsai, Shang-Min
AU - Kitzmann, Daniel
AU - Lyons, James R.
AU - Do Carmo Fialho Mendonca, Joao M
AU - Grimm, Simon L.
AU - Heng, Kevin
PY - 2018/7/20
Y1 - 2018/7/20
N2 - Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical kinetics calculations by replacing the chemical network with a handful of independent source/sink terms. Chemical relaxation solves the evolution of the system and can treat disequilibrium chemistry, as the source/sink terms are driven toward chemical equilibrium on a prescribed chemical timescale, but it has surprisingly never been validated. First, we generalize the treatment by forgoing the use of a single chemical timescale, instead developing a pathway analysis tool that allows us to identify the rate-limiting reaction as a function of temperature and pressure. For the interconversion between methane and carbon monoxide, and between ammonia and molecular nitrogen, we identify the key rate-limiting reactions for conditions relevant to currently characterizable exo-atmospheres (500-3000 K, 0.1 mbar to 1 kbar). Second, we extend chemical relaxation to include carbon dioxide and water. Third, we examine the role of metallicity and the carbon-to-oxygen ratio in chemical relaxation. Fourth, we apply our pathway analysis tool to diagnose the differences between our chemical network and that of Moses and Venot. Finally, we validate the chemical relaxation method against full chemical kinetics calculations in one dimension. For WASP-18b-, HD 189733b-, and GJ 1214-b-like atmospheres, we show that chemical relaxation is mostly accurate to within an order of magnitude, a factor of 2, and ∼10%, respectively. The level of accuracy attained allows for the chemical relaxation method to be included in three-dimensional general circulation models.
AB - Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical kinetics calculations by replacing the chemical network with a handful of independent source/sink terms. Chemical relaxation solves the evolution of the system and can treat disequilibrium chemistry, as the source/sink terms are driven toward chemical equilibrium on a prescribed chemical timescale, but it has surprisingly never been validated. First, we generalize the treatment by forgoing the use of a single chemical timescale, instead developing a pathway analysis tool that allows us to identify the rate-limiting reaction as a function of temperature and pressure. For the interconversion between methane and carbon monoxide, and between ammonia and molecular nitrogen, we identify the key rate-limiting reactions for conditions relevant to currently characterizable exo-atmospheres (500-3000 K, 0.1 mbar to 1 kbar). Second, we extend chemical relaxation to include carbon dioxide and water. Third, we examine the role of metallicity and the carbon-to-oxygen ratio in chemical relaxation. Fourth, we apply our pathway analysis tool to diagnose the differences between our chemical network and that of Moses and Venot. Finally, we validate the chemical relaxation method against full chemical kinetics calculations in one dimension. For WASP-18b-, HD 189733b-, and GJ 1214-b-like atmospheres, we show that chemical relaxation is mostly accurate to within an order of magnitude, a factor of 2, and ∼10%, respectively. The level of accuracy attained allows for the chemical relaxation method to be included in three-dimensional general circulation models.
U2 - 10.3847/1538-4357/aac834
DO - 10.3847/1538-4357/aac834
M3 - Journal article
SN - 0004-637X
VL - 862
JO - Astrophysical Journal
JF - Astrophysical Journal
IS - 1
M1 - 31
ER -