The Gas Grain Chemistry of Translucent Molecular Clouds
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1 The Gas Grain Chemistry of Translucent Molecular Clouds Dominique Maffucci Department of Chemistry University of Virginia people.virginia.edu/ dmm2br/tools.html 17 July 2017 / Current and Future Perspectives of Chemical Modelling in Astrophysics
2 Outline Sagittarius B2 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
3 Sagittarius B2: Recent Observations ATCA 40 GHz continuum (Corby et al. 2015)
4 Sagittarius B2: Recent Observations ATCA 40 GHz continuum (Corby et al. 2015) ATCA continuum contours and absorption scale (Corby 2016)
5 Sagittarius B2: Recent Observations ATCA 40 GHz continuum (Corby et al. 2015) ATCA continuum contours and absorption scale (Corby 2016) GBT beams on 18 GHz continuum image (Corby 2016)
6 GBT Beam and Relative Molecular Abundances Angular Resolution / HPBW θ λ D
7 GBT Beam and Relative Molecular Abundances Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz
8 GBT Beam and Relative Molecular Abundances Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz Small-angle Approximation s = θd
9 GBT Beam and Relative Molecular Abundances Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz Small-angle Approximation s = θd Hydrogen Column N(i) N H2 = c
10 GBT Beam and Relative Molecular Abundances Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz Small-angle Approximation s = θd Hydrogen Column N(i) N H2 = c
11 GBT Beam Sagittarius B2 Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz Small-angle Approximation s = θd Hydrogen Column N(i) N H2 = c
12 GBT Beam Sagittarius B2 Angular Resolution / HPBW θ λ D D GBT = 100 m Dish Constant" θ = 740/ ν GHz Small-angle Approximation s = θd Hydrogen Column N(i) N H2 = c
13 Translucent Clouds
14 Translucent Clouds T kin from absorption transition of o-h 2 O at µm with LWS/ISO Satellite (Cernicharo 1997)
15 Translucent Clouds T kin from absorption transition of o-h 2 O at µm with LWS/ISO Satellite (Cernicharo 1997) N H and A V estimated from molecular tracer (Corby 2016)
16 Outline Sagittarius B2 Gas Phase Chemistry Gas-Grain Chemistry 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
17 Gas Phase Chemistry Gas Phase Chemistry Gas-Grain Chemistry Cosmic-ray ionization: H 2 +CR, -CR H e
18 Gas Phase Chemistry Gas Phase Chemistry Gas-Grain Chemistry Cosmic-ray ionization: H 2 +CR, -CR H e Ion-neutral reactions: H 2 + H + 2 H+ 3 + H O +H+ 3, -H OH + +H+ 3, -H H 2 O + +H+ 3, -H H 3 O +
19 Gas Phase Chemistry Gas Phase Chemistry Gas-Grain Chemistry Cosmic-ray ionization: H 2 +CR, -CR H e Ion-neutral reactions: H 2 + H + 2 H+ 3 + H O +H+ 3, -H OH + +H+ 3, -H H 2 O + +H+ 3, -H H 3 O + Radiative association: C + +H 2, -hν CH + +H 2, -H 2 CH + 3 +H 2, -hν CH + 5
20 Gas Phase Chemistry Gas Phase Chemistry Gas-Grain Chemistry Cosmic-ray ionization: H 2 +CR, -CR H e Ion-neutral reactions: H 2 + H + 2 H+ 3 + H O +H+ 3, -H OH + +H+ 3, -H H 2 O + +H+ 3, -H H 3 O + Radiative association: C + +H 2, -hν CH + +H 2, -H 2 CH + 3 +H 2, -hν CH + 5 Dissociative recombination: H 3 O + +e, -H H 2 O CH + 5 +e, -H CH 4 HCO + +e, -H CO
21 Gas Phase Chemistry Carbon-chain molecules: Cyanomethyl radical H 2 CCN Gas Phase Chemistry Gas-Grain Chemistry Butadiynyl C 4 H
22 Gas Phase Chemistry Carbon-chain molecules: Cyanomethyl radical H 2 CCN Gas Phase Chemistry Gas-Grain Chemistry The Cyanopolyynes HC 2n+1 N, n = 1, 2, 3,... Butadiynyl C 4 H Neutral-neutral reactions: +C, -H H 2 CCN HC 3 N C 4 H +N, -C HC 3 N HC 3 N +C, -H C 4 N
23 Gas Phase Chemistry Carbon-chain molecules: Cyanomethyl radical H 2 CCN Gas Phase Chemistry Gas-Grain Chemistry The Cyanopolyynes HC 2n+1 N, n = 1, 2, 3,... Cyanoacetylene HC 3 N Butadiynyl C 4 H Neutral-neutral reactions: +C, -H H 2 CCN HC 3 N C 4 H +N, -C HC 3 N HC 3 N +C, -H C 4 N log(n H2 / cm3 ), Pratap et al. 1997
24 Hydrogen Column Tracers Gas Phase Chemistry Gas-Grain Chemistry Formyl ion HCO + (Greaves and Nyman 1996): CO +H+ 3, -H 2 HCO + H 2 O +C+, -H HCO +
25 Hydrogen Column Tracers Gas Phase Chemistry Gas-Grain Chemistry Formyl ion HCO + (Greaves and Nyman 1996): CO +H+ 3, -H 2 HCO + H 2 O +C+, -H HCO + [HCO + :H 2 ] =
26 Hydrogen Column Tracers Gas Phase Chemistry Gas-Grain Chemistry Formyl ion HCO + (Greaves and Nyman 1996): CO +H+ 3, -H 2 HCO + H 2 O +C+, -H HCO + [HCO + :H 2 ] = Cyclopropenylidene c-c 3 H 2 (Liszt 2012, Corby 2016): c-c 3 H + 3 l-c 3 H + 3 +e, -H c-c 3 H 2 +e, -H c-c 3 H 2 l-c 3 H 2 +H, -H c-c 3 H 2
27 Hydrogen Column Tracers Gas Phase Chemistry Gas-Grain Chemistry Formyl ion HCO + (Greaves and Nyman 1996): CO +H+ 3, -H 2 HCO + H 2 O +C+, -H HCO + [HCO + :H 2 ] = Cyclopropenylidene c-c 3 H 2 (Liszt 2012, Corby 2016): c-c 3 H + 3 l-c 3 H + 3 +e, -H c-c 3 H 2 +e, -H c-c 3 H 2 l-c 3 H 2 +H, -H c-c 3 H 2 [c-c 3 H 2 :H 2 ] =
28 Outline Sagittarius B2 Gas Phase Chemistry Gas-Grain Chemistry 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
29 Gas-Grain Chemistry Gas Phase Chemistry Gas-Grain Chemistry "New Mechanisms" (Ruaud et al. 2015)
30 Gas-Grain Chemistry Gas Phase Chemistry Gas-Grain Chemistry Methanol CO +4H CH 3OH desorb Acetaldehyde CCO +4H CH 3CHO desorb "New Mechanisms" (Ruaud et al. 2015) Reactive desorption (Garrod et al. 2007, Vasyunin 2013)
31 Rate Law Equations System of Differential Rate Laws: d [ A ] dt = [ [ ] k jl B ]j C + [ k l p D ]p j l p [ A ]( [ ] k m F m + ) k q m q
32 Rate Law Equations System of Differential Rate Laws: d [ A ] dt Network Notation = j [ [ ] k jl B ]j C + l p l [ A ]( [ ] k m F m m + q k p [ D ]p k q ) ( ) β T k = α e γ/t (1) 300 K
33 Reaction Network and Rate Solver kida.obs.u-bordeaux1.fr
34 Reaction Network and Rate Solver kida.obs.u-bordeaux1.fr NAUTILUS Ruaud et al. 2015, 2016 Hincelin et al. 2013
35 Outline Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
36 abundance_profile.py abundance_profile.py abundance_module.py grid_fit.py
37 abundance_profile.py abundance_profile.py abundance_module.py grid_fit.py Input number and ranges of free parameters
38 abundance_profile.py abundance_profile.py abundance_module.py grid_fit.py Input number and ranges of free parameters Automates execution of rate solver over grid space
39 abundance_profile.py abundance_profile.py abundance_module.py grid_fit.py Input number and ranges of free parameters Automates execution of rate solver over grid space Output for each molecule in network a single structure {X, t, T gas, n, A V, ζ, T dust }
40 abundance_profile.py abundance_profile.py abundance_module.py grid_fit.py Input number and ranges of free parameters Automates execution of rate solver over grid space Output for each molecule in network a single structure {X, t, T gas, n, A V, ζ, T dust } Four grids for each velocity component by four grids for each sulfur fractional elemental abundance
41 Outline Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
42 abundance_module.py abundance_profile.py abundance_module.py grid_fit.py
43 abundance_module.py abundance_profile.py abundance_module.py grid_fit.py
44 abundance_module.py abundance_profile.py abundance_module.py grid_fit.py
45 Outline Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py 1 Sagittarius B2 2 Gas Phase Chemistry Gas-Grain Chemistry 3 4 abundance_profile.py abundance_module.py grid_fit.py 5
46 grid_fit.py Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py Traditional Best Time F min = i [ log ( )] 2 X model (T ) (2) X obs
47 grid_fit.py Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py Traditional Best Time F min = i [ log ( )] 2 X model (T ) (2) X obs Unweighted Fit Measure A(p, t) = 1 n { n i [ log ( )] 2 } 1/2 X model (p, t) (3) X obs
48 grid_fit.py Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py
49 grid_fit.py Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py
50 grid_fit.py Sagittarius B2 abundance_profile.py abundance_module.py grid_fit.py
51 Summary Sagittarius B2 Single-dish observations introduce biases and uncertainties into homogeneous column densities of heterogeneous regions.
52 Summary Sagittarius B2 Single-dish observations introduce biases and uncertainties into homogeneous column densities of heterogeneous regions. Grids of abundances allow for easy inspection and full characterization of rate law solution set.
53 Summary Sagittarius B2 Single-dish observations introduce biases and uncertainties into homogeneous column densities of heterogeneous regions. Grids of abundances allow for easy inspection and full characterization of rate law solution set. Interactive tools make large data sets available to the public for parsing and data mining.
54 Summary Sagittarius B2 Single-dish observations introduce biases and uncertainties into homogeneous column densities of heterogeneous regions. Grids of abundances allow for easy inspection and full characterization of rate law solution set. Interactive tools make large data sets available to the public for parsing and data mining. Coming soon... How can we treat a heterogeneous molecular interstellar medium in light of interferometric observations and chemical kinetics models?
55 Reaction Rate Constants: Ion-Neutral and Neutral-Neutral Reactions Reaction r H 0 k(10 K) Reference (kj/mol) (cm 3 s 1 ) H 2 + H + 2 H + H (-9) OSU O + H 3 H 2 + OH (-9) Klippenstein et al J. Phys. Chem. OH + + H 2 H + H 2 O (-9) OSU H 2 O + + H 2 H + H 3 O (-10) OSU CH H 2 H + CH (-9) OSU C + H 2 CCN H + HC 3 N (-10) Loison et al MNRAS N + C 4 H C + HC 3 N (-11) Loison et al MNRAS C + HC 3 N H + C 4 N 1.00(-10) Loison et al MNRAS
56 Reaction Rate Constants: Radiative Association and Dissociative Recombination Reaction k(10 K) Reference (cm 3 s 1 ) C + + H 2 CH + + hν (-15) Gerlich 2008 World Scientific CH H 2 CH hν 1.10(-13) Smith 1989 ApJ H 3 O + + e H + H 2 O 6.02(-7) Jensen et al ApJ CH e H + CH (-8) OSU HCO + + e H + CO 2.93(-6) *Amano et al J. Chem. Phys.
57 Elemental Abundances Element Fractional Abundance H He 9.0(-2) O 1.4(-4) N 6.2(-5) C + 1.7(-4) S + 8.0(-9) Fe + 3.0(-9) Na + 2.0(-9) Mg + 7.0(-9) P + 2.0(-10) Cl + 1.0(-9) F 6.68(-9)
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