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CDSD-4000: high-temperature spectroscopic CO2 databank
S.A. Tashkun, V.I. Perevalov
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics,
Russian Academy of Sciences, 1, Zuev square, 634021, Tomsk, RUSSIA
The 11th HITRAN Database Conference June 16 – June 18, 2010
Motivation
The exoplanet COROT-7b is close enough to its star that its "day-face" is hot enough to melt rock. ScienceDaily (Oct. 1, 2009)
The 11th HITRAN Database Conference June 16 – June 18, 2010
Aerothermal modeling for Mars entry missions
Exoplanents
Industrial applications
High-temperature lab spectraCO2 ↔ (1-x)CO2 + xCO +x/2*O2
Does CO2 exist at 4000 K ?
T (K) CO2 CO O2
1500 1. 0. 0.
2000 .986 0.0014 .007
2500 .876 .124 .062
3000 .575 .425 .213
3500 .261 .739 .370
4000 .106 .894 .447
molar composition x [moles], p=1 atm
www.engr.colostate.edu/~allan/thermo/page11/co2/CO2reaction.html
S. Depraz et al, An experimental setup for IR gas radiative property measurementsat temperatures up to 6000 K: Application to CO2 and CO2-N2 mixtures 2009 Proceedings of the ASME Summer Heat Transfer Conference 2009, HT2009, 1 pp. 363 - 370 .
History• R.B. Wattson, L.S. Rothman JMS 119, 83 (1986); JQSRT
48, 763 (1992): HITEMP, Tref=1000 K, Icut ~ 10-27 cm/mol
• J.B. Pollack et al, Icarus 103, 1 (1993): HOT-CO2, Tref=750 K, Icut = 10-30 cm/mol
• S.A. Tashkun et al, JQSRT 82, 165 (2003): CDSD-1000, Tref=1000 K, Icut = 10-27 cm/mol
• S.A. Tashkun, V.I. Perevalov (2008): CDSD-296, CDSD-1000, CDSD-Venus
• L.S. Rothman et al, JQSRT, (2010): CDSD-HITEMP, update and merge of CDSD-296, CDSD-Venus, CDSD-1000 ftp.iao.ru /pub/CDSD_HITEMP
The 11th HITRAN Database Conference June 16 – June 18, 2010
How CDSD is created
EffectiveHamiltonian
model (Teffo, Perevalov)
Effectivedipole moment
model (Teffo, Perevalov)
Line broadening model(Bykov, Lavrientieva)
Observed positions
Observed intensities
RITZ code:checking assignments and
recalibration of data
GIP code:Line by line fit of an effective
operator parameters to observed data
CDSD code:create a databank using given
Tref and Icutoff
CDSD databank
The 11th HITRAN Database Conference June 16 – June 18, 2010
A. Campargueand coworkers2005 – 2010R.A. Toth
and coworkers2008
CDSD-4000Tcalc = 4000 K, Intensity cutoff = 10-27 cm/molecule @ TcalcFour isotopologues: 12C16O2, 13C16O2, 16O12C18O, 16O12C17O
Tref = 296 K, Number of entries: 628 324 454Format of the databank: HITRAN-2008
isotopologue entries vmin vmax smin smax emax
cm-1 cm-1 cm/mol cm/mol cm-1
12C16O2 573 881 316 226 8310 7.3E-109 3.5E-18 4352213C16O2 30 805 168 406 6797 2.9E-105 3.7E-20 4142316O12C18O 18 282 396 394 5140 2.2E-095 6.9E-21 3635916O12C17O 5 355 574 457 4976 6.1E-085 1.3E-21 31011Distributive of CDSD-4000:2770 ascii files sorted by frequencySize of the distributive: ~ 20 Gb in zipped formatDatabank location: Institute of Atmospheric Optics, HITEMP site ???, …
The 11th HITRAN Database Conference June 16 – June 18, 2010
CDSD-4000 will be available via
CDSD ingredients( )
shcE
kTs
s
Q T d e
12C16O2 : Qour(4000) = 379231.; QOsipov(4000) = 379960.; D = 43 869 cm-1
The 11th HITRAN Database Conference June 16 – June 18, 2010
Partition function: direct summation
Linewidths and temperature exponents: gair, gself, nair, nself : a semi-empirical model
V. M. Osipov, Mol Phys 102, 1785 (2004)
A.D. Bykov, N.N. Lavrentieva, and L.N. Sinitsa, Proceedings of SPIE 4678, 29 (2002)
Lineshifts : sair,: an empirical model
J.-M. Hartmann, JQSRT 110, 2019 (2009)
Enegry cutoff = 44000 cm-1
4.3 μm regionFig 2. Experimental conditions:T = 2850 K, P = 2 atm, L = 2.34 cm0.24 CO2, 0.18 CO, 0.35 H2O, 0.09 O2
Spectral slitwidth ~ 3cm-1
Simulation conditions:Icutoff = 10-25 cm/molecule, Lorentz contourWing length 2 cm-1 Apparatus function: triangle, 3cm-1
Dependence on IcutoffIcutoff = 10-25 : 6.9*106 linesIcutoff = 10-27: 71.7*106 lines
The 11th HITRAN Database Conference June 16 – June 18, 2010
C.C. Ferriso et al, JOSA 56, 171 (1966)
T- dependence
15μm regionC.B. Ludwig et al, JOSA 56, 1685 (1966)Fig 4. Experimental conditions:T = 2300 K, P = 1 atm, L = 1.67 cm0.49 CO2
Spectral slitwidth ~ 5cm-1
Simulation conditions:Icutoff = 10-25 cm/moleculeLorentz contourWing length 2 cm-1 Apparatus function: triangle, 5 cm-1
The 11th HITRAN Database Conference June 16 – June 18, 2010
S.P. Bharadwaj, M.F. Modest JQSRT 103 146 (2007)
2.7 μm regionEtude expérimentale et modélisation des propriétés radiativesde mélanges gazeux de type CO2-N2 à très haute température.Applications aux rentrées atmosphériques martiennes.Sébastien DEPRAZ (DEFA)Directeur s de thèse : Anouar SOUFIANI (EM2C) Marie-Yvonne PERRIN (EM2C)
The 11th HITRAN Database Conference June 16 – June 18, 2010
Simulation withCDSD-1000 (green line)CDSD-4000 (black line)
Future workAdd less abundant isotopologues 16O13C18O, … Add pressure self-shiftsEfficient software for LBL calculationsRefitting models with new measurements (an endless loop …)
The 11th HITRAN Database Conference June 16 – June 18, 2010
Acknowledgement• A. Campargue • L. Rothman• I. Gordon• L. Brown• S.-M. Hu