1. Introduction to Astrochemical Modeling
- State of the art
- Standard approaches to modelling
- Known challenges
- Databases, tools, and uncertainties
- About this book as a problem that is growing in complexity
Part I: Chemistry
2. Designing a Gas-Phase Chemical Network
- Gas-phase chemistry (processes): introduction
- Getting started (database and literature)
- Data availability (check and applicability)
- How to deal with laboratory and theoretical data
- Basic network design/implementation
- Spin isomers and isotopologues
- Exercise
- Tutorial
3. Time-Dependent Integration of Chemical Networks
- First order differential equations for kinetics
- Stiffness, sparsity, and solvers stability
- Available numerical solvers: the ODEpack, python solvers, others
- A few tricks to speed-up
- Chemical equilibrium
- Exercise
- Tutorial
4. Dust and Surface Chemistry
- Dust: morphology, composition, size distribution
- Charged dust (simple approach, e.g. grain-, grain+)
- Adsorption of gas-species on the surface of grains
- Desorption: thermal, chemical, CR-induced
- The classic approach for surface chemistry: rate equations (2body reactions)
- H2 formation on dust
- The uncertainties: binding energies and others (data from the laboratory)
- Towards more realistic approaches: multilayer and multi-binding energy
- Exercise
- Tutorial
5. Integrating Astrochemistry in Hydrodynamics
- Briefly on hydrodynamics: equation of state and energy
- Embed chemistry in hydrodynamical codes
- How to initialize chemistry
- Limitations on the size of chemical networks
- Consistent advection and related problems
- Tracer particles in mesh-based codes
- Optimization (tables, solver tolerances, reductions, parallelization, vectorization)
- Exercise
- Tutorial
Part II: Radiation and cosmic rays
6. Optically Thin Atomic Photochemistry
- Radiation in the ISM: ISRF, BB, X-rays
- Cross-sections and photorates
- X-rays and secondary ionizations
- Multifrequency caveats
- Databases and tools
- Exercise
- Tutorial
7. Molecules and Radiation Shielding
- Different photodissociation processes
- Branching ratios
- Effects of ro-vibrationally population
- Cross sections and rates
- Gas shielding and self-shielding
- Databases and tools
- Exercise
- Tutorial
8. Dust-Radiation (Attenuation and Other)
- Dust opacities, refractive index (Mie theory)
- Attenuation and Av-dependent rates
- Photodesorption (yield…)
- The challenges of optically thick photochemistry (Av- vs multifrequency)
- Exercise
- Tutorial
9. Cosmic Rays: Physics, Chemistry, and Computational Challenges
- Cosmic rays physics
- Cross sections and rate calculations (databases)
- Basic cosmic rays chemistry and diagnostic importance (H3+ and additional tracers)
- The computational challenge (parametric vs propagation)
- Secondary UV photons (fluorescence)
- Exercise
- Tutorial
Part III: Thermal processes
10. Implementing Cooling and Heating I: Atomic Gas
- Radiative cooling: theoretical aspects
- Atomic cooling (multi-levels, CII…)
- Recombination, collisional ionization cooling etc.
- Compton, bremsstrahlung, free-free,free-bound
- Equilibrium vs non-equilibrium
- Analytical approaches (cooling tables, ad-hoc)
- Photoheating
- Computational implementation (linear systems, data, interpolation)
- Exercise
- Tutorial
11. Implementing Cooling and Heating II: Molecular Gas
- Molecular cooling (H2, CO, H2O) and tables
- Isomers-dependent cooling (o/p H2)
- Chemical cooling/heating
- Molecular photoheating (H2)
- Cosmic rays heating
- Exercise
- Tutorial
12. Implementing Cooling and Heating III: Dust Grains
- Charged grains calculations (equilibrium)
- Recombination cooling & electron sticking
- Photoelectric heating
- PAH heating
- Dust temperature (Kirchhoff law)
- Dust cooling (collisional and radiative)
- Exercise
- Tutorial
Part IV: Beyond the essentials
13. Extra Complexity
- Weakly ionized plasma: chemistry and microphysics
- Adiabatic index (with partition functions)
- State-to-state chemistry
- Exercise
- Tutorial
14. Synthetic Observations: Bridge the Gap Theory-Observations
- Synthetic observations I: line transfer
- Synthetic observations II: dust
- Beam convolution and instruments-...
- Exercise
- Tutorial
Part VI: Case studies
15. Modelling large scales: galaxy and molecular clouds
16. Modelling small scales: star-formation in filaments, clumps, cores
17. Modelling radiation and chemistry in protostellar environments
18. The challenge: modelling protoplanetary discs
19. Cosmological simulations first stars and SMBHs
20. Conclusions and future perspectives
- Benchmarks
- Caveats and limitations
- Code sharing and open source
- Data availability