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CDSD-4000: high-temperature spectroscopic CO 2 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

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slide1

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
Motivation

Exoplanents

Aerothermal modeling for Mars entry missions

The exoplanet COROT-7b is close enough to

its star that its "day-face" is hot enough to

melt rock. ScienceDaily (Oct. 1, 2009)

Does CO2 exist at 4000 K ?

High-temperature lab spectra

CO2 ↔ (1-x)CO2 + xCO +x/2*O2

molar composition x [moles], p=1 atm

S. Depraz et al, An experimental setup for IR gas radiative property measurements

at 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 .

Industrial applications

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

www.engr.colostate.edu/~allan/thermo/page11/co2/CO2reaction.html

history
History
  • R.B. Wattson, L.S. Rothman JMS119, 83 (1986); JQSRT48, 763 (1992): HITEMP, Tref=1000 K, Icut ~ 10-27 cm/mol
  • J.B. Pollack et al, Icarus103, 1 (1993): HOT-CO2, Tref=750 K, Icut = 10-30 cm/mol
  • S.A. Tashkunet al, JQSRT82, 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

slide4

How CDSD is created

A. Campargue

and coworkers

2005 – 2010

R.A. Toth

and coworkers

2008

Observed intensities

Observed positions

RITZ code:

checking assignments and

recalibration of data

Effective

dipole moment

model (Teffo, Perevalov)

GIP code:

Line by line fit of an effective operator parameters to observed data

Effective

Hamiltonian

model (Teffo, Perevalov)

CDSD databank

CDSD code:

create a databank using given

Tref and Icutoff

Line broadening model

(Bykov, Lavrientieva)

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

cdsd 4000
CDSD-4000

Tcalc = 4000K, Intensity cutoff = 10-27cm/molecule @ Tcalc

Four isotopologues: 12C16O2, 13C16O2, 16O12C18O, 16O12C17O

Tref = 296 K, Number of entries: 628 324 454

Format of the databank: HITRAN-2008

Distributiveof CDSD-4000:

2770 ascii files sorted by frequency

Size of the distributive: ~ 20 Gb in zipped format

Databank location: Institute of Atmospheric Optics, HITEMP site ???, …

CDSD-4000 will be available via

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

cdsd ingredients
CDSD ingredients

Partition function: direct summation

12C16O2 : Qour(4000) = 379231.; QOsipov(4000) = 379960.; D = 43 869 cm-1

V. M. Osipov, Mol Phys102, 1785 (2004)

Linewidths and temperature exponents: gair, gself, nair, nself: a semi-empirical model

A.D. Bykov, N.N. Lavrentieva, and L.N. Sinitsa, Proceedings of SPIE4678, 29 (2002)

Lineshifts : sair,: an empirical model

J.-M. Hartmann, JQSRT110, 2019 (2009)

Enegry cutoff = 44000 cm-1

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

4 3 m region
4.3 μm region

C.C. Ferriso et al, JOSA 56, 171 (1966)

Fig 2. Experimental conditions:

T = 2850 K, P = 2 atm, L = 2.34 cm

0.24 CO2, 0.18 CO, 0.35 H2O, 0.09 O2

Spectral slitwidth ~ 3cm-1

T- dependence

Simulation conditions:

Icutoff = 10-25 cm/molecule, Lorentz contour

Wing length 2 cm-1

Apparatus function: triangle, 3cm-1

Dependence on Icutoff

Icutoff = 10-25 : 6.9*106 lines

Icutoff = 10-27: 71.7*106 lines

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

15 m region
15μm region

C.B. Ludwig et al, JOSA 56, 1685 (1966)

Fig 4. Experimental conditions:

T = 2300 K, P = 1 atm, L = 1.67 cm

0.49 CO2

Spectral slitwidth ~ 5cm-1

S.P. Bharadwaj, M.F. Modest JQSRT 103 146(2007)

Simulation conditions:

Icutoff = 10-25 cm/molecule

Lorentz contour

Wing length 2 cm-1

Apparatus function: triangle, 5 cm-1

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

2 7 m region
2.7 μm region

Etude expérimentale et modélisation des propriétés radiatives

de 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)

Simulation with

CDSD-1000 (green line)

CDSD-4000 (black line)

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

future work
Future work
  • Add less abundant isotopologues16O13C18O, …
  • Add pressure self-shifts
  • Efficient software for LBL calculations
  • Refitting models with new measurements (an endless loop …)

Acknowledgement

  • A. Campargue
  • L. Rothman
  • I. Gordon
  • L. Brown
  • S.-M. Hu

The 11th HITRAN

Database Conference

June 16 – June 18, 2010

financial support
Financial support

RFBR - CNRS grant

09-05-93105-НЦНИЛ_а.

S.A. Tashkun acknowledges support from a joint RFBR (09-05-92508-ИК_а) and CRDF (RUG1-2954-TO-09) grant.

The 11th HITRAN

Database Conference

June 16 – June 18, 2010