Talk
Abstract:
Real World Issues in the Implementation of Efficient Photochemical
Chemistry Solvers
Ralph
Morris
ENVIRON International Corporation
rmorris@environ.org
Joint
work with Greg Yarwood.
Numerically solving a photochemical kinetic mechanism is a computational
demanding task because photochemistry is a "stiff"
system. The stiffness is due to the wide range of time constants
in photochemistry; from micro-seconds for fast reacting radicals,
to minutes for other key species (e.g., ozone), to days for
more stable compounds (e.g., Carbon Monoxide). Photochemical
box models tend to use the GEAR/LSODE predictor/corrector (Adams-Bashford)
method that uses a history of the solution to explicitly solve
the equations for all species. However, in three-dimensional
grid model, such methods are too slow and typically the fast-
reacting radicals are solved using steady-state approximation
and a faster numerical scheme is used to solve for the less
stiff species (e.g., Crank-Nicholson). In the past, the photochemistry
solution required a majority (approximately 80%) of the computational
requirements in a three- dimensional photochemical grid model
(e.g., the EPA UAM). More recently, for its Comprehensive Air-quality
Model with extensions (CAMx) photochemical grid model, ENVIRON
developed an adaptive hybrid fast solver for solving the chemical
kinetics that runs approximately 10 times faster than standard
chemistry solvers (e.g., the Crank-Nicholson scheme in the UAM).
The fast solver is coded with a chemical mechanism compiler
(CMC) that reads in a chemical mechanism and writes Fortran
code of the solution scheme using the fast solver technology.
The CAMx CMC and fast solver has been used with several different
forms of the Carbon Bond Mechanism (e.g., CBM-IV and CBM99).
For the implementation of the SPARC97 mechanism in CAMx, the
CMC was used to compile the SPARC97 chemistry into the fast
solver solution scheme. However, it became apparent that some
of the fast solver numerical solution procedures were not appropriate
for use with the SPARC97. In particular, because the SAPRC97
chemical mechanism contains many more radical species many of
which are very similar to each other they frequently become
co-linear so that the matrix manipulations used to solve for
the radical concentrations become indeterminate. Thus, the implementation
of the SAPRC97 chemistry in CAMx required using an alternative
solver, the Implicit/Explicit Hybrid (IEH) solver. This discussion
will detail the techniques behind the adaptive hybrid fast solver
and comparisons with solutions using the IEH and GEAR/LSODE
solvers. The hands-on experiences in tailoring the chemical
numerical solution scheme to the chemical mechanism for use
in three-dimensional grid models is also discussed.
Back to Workshop Schedule
Back to Atmospheric Modeling
Back
to top of page
|