Cantera Outline: Difference between revisions
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** Transport | ** Transport | ||
** ZeroD - classes relating to zero-dimensional Reactors (Reactor, Wall, etc.) | ** ZeroD - classes relating to zero-dimensional Reactors (Reactor, Wall, etc.) | ||
=Kinetics= | |||
* Discussion of kinetics | |||
** Separate from reactors themselves | |||
** Reaction rate source terms | |||
** Kinetic mechanisms | |||
** Single phase kinetics | |||
*** Source code abstraction | |||
*** Examples of obtaining reaction rates | |||
*** Graphene - how to really USE this information | |||
** Multiphase surface kientics | |||
*** Surface coverage, site density, formulation of approach | |||
*** Source code abstraction - Walls vs. SurfPhase vs. (etc.) | |||
* Kinetics for reactor design | |||
** Integral reactors (canonical CHE reactors) | |||
** Differential reactors (initial value problems, marching in time) | |||
** Integral catalytic reactors | |||
** Differential catalytic reactors | |||
=Thermodynamics= | |||
* Somewhere in our algorithm, looping over domain (or for the single reactor control volume), and we're saying, "update thermo and transport parameters" - focus on how this is being done, what classes its using, what capabilities are available | |||
* Single phase | |||
** Mixtures | |||
** Equations of state | |||
** Equilibrium | |||
** Piston-cylinder systems | |||
* Multiphase | |||
** What thermodynamics is there for multiphase systems? | |||
** Heat transfer to-from surface | |||
Revision as of 19:03, 10 January 2014
Overview of Cantera
- Capabilities
- High level division of Cantera's capabilities
- Zero-D, One-D, phase objects, numerics
- Division of capabilities should roughly follow how Cantera source code is divided
- Apps - utilities for converting between Chemkin and Cantera file formats, parsing input files, comparing output files, etc.
- Base - more utilities for array storage, printing and logging, XML file parsing, Cantera errors/exceptions,
- Clib - code for C API
- Converters
- Equil
- Fortran - code for Fortran API
- Kinetics - classes for getting/setting/calculating reaction network quantities (net production rate source terms, reaction rate parameters, etc.)
- Matlab - code for Matlab API
- Numerics - classes for solving ordinary differential equations, evaluating Jacobians, Newton methods, constructing and solving matrices, etc.
- OneD - classes relating to one-dimensional simulations (domains, stacks, one-dimensional flame simulations, etc.)
- Python - code for Python API
- Spectra
- Thermo
- TPX
- Transport
- ZeroD - classes relating to zero-dimensional Reactors (Reactor, Wall, etc.)
Kinetics
- Discussion of kinetics
- Separate from reactors themselves
- Reaction rate source terms
- Kinetic mechanisms
- Single phase kinetics
- Source code abstraction
- Examples of obtaining reaction rates
- Graphene - how to really USE this information
- Multiphase surface kientics
- Surface coverage, site density, formulation of approach
- Source code abstraction - Walls vs. SurfPhase vs. (etc.)
- Kinetics for reactor design
- Integral reactors (canonical CHE reactors)
- Differential reactors (initial value problems, marching in time)
- Integral catalytic reactors
- Differential catalytic reactors
Thermodynamics
- Somewhere in our algorithm, looping over domain (or for the single reactor control volume), and we're saying, "update thermo and transport parameters" - focus on how this is being done, what classes its using, what capabilities are available
- Single phase
- Mixtures
- Equations of state
- Equilibrium
- Piston-cylinder systems
- Multiphase
- What thermodynamics is there for multiphase systems?
- Heat transfer to-from surface