Single Droplet Evaporation Validation

This case compares results from PeleLMeX against experimental literature data. Additional details and case descriptions are provided in the PelePhysics documentation at https://amrex-combustion.github.io/PelePhysics/Spray.html#single-droplet-tests

There are two general input files:

• single-drop-evap.inp
• single-drop-evap-manifold.inp Both are set up for the WongLin case with the original PeleMP liquid properties model. The non-manifold case can be run by compiling make TPL && make -j, then running

mpirun -np 4 ./PeleLMeX2d.<comp>.MPI.liquid_fuels_nonreacting.2SprayFuel.SprayMP.ex single-drop-evap.inp

Similarly, the case can be run with the group contribution method (GCM) liquid properties model by compiling with SPRAY_FUEL_NUM = 2 and SPRAY_GCM = TRUE, then running:

mpirun -np 4 ./PeleLMeX2d.<comp>.MPI.liquid_fuels_nonreacting.2SprayFuel.SprayGCM.ex single-drop-evap.inp FILE=sprayPropsGCM_heptane-decane.inp

All cases provided in the PelePhysics documentation can be run using the Validate.py script. Because many of the necessary options for each case must be set at compile time, the Validate.py script can be used to compile the code with the necessary options if a valid executable does not exist already. The relevant compile time options are indicated in the executable name. The following options are available with the Validate.py script:

Option	Description	Choices/Defaults
-c	Case name	WongLin, Nomura, Daif, RungeHep, RungeDec, RungeMix, RungeJP8
-l	Liquid properties model	gcm, mp
-p	$P_{sat}$ model for PeleMP	Antoine, Clausius-Clapeyron (or CC)
-m	Use Manifold chemistry/EOS
--cmlm_path	Path to CMLM install for Manifold table generation	Only needed with -m if installed outside of SingleDropEvap
-b	Build executable for case
-d	Don't run new simulation	Use to plot previously computed data
-n	Number of processors for parallel runs	Any machine-valid integer, default is 6

For example, the following command runs the Daif case with the PeleMP liquid properties model with the Clasius-Clapeyron model for estimating saturated vapor pressure on 4 processors

python Validate.py -c Daif -l mp -p CC -n 4 -b

Users can compare the results from the various tests/configurations by running the CompareResults.py script with the desired case_name. The script will search the current directory for all available data for each case. For example:

python CompareResults.py -c Daif

Note that multicomponent evaporation is a work in progress as illustrated by the RungeJP8 test case.

Droplet Evaporation with Manifold-based Chemistry Models

This case setup also supports single droplet evaporation validation for spray modeling capability coupled to manifold based chemistry models. These models replace the EOS and Transport property models from PelePhysics with tabulated (or neural network) reduced-order representations. These models require additional files containing the tabulated data and associated metadata, which are generated with the separate CMLM repository. For example purposes, we include the necessary files to run the WongLin case (spray_wonglin.ctb and manifold_metadata_wonglin.text). To run the sample case, which uses PeleMP liquid properties with Antoine coefficients, first compile with USE_MANIFOLD=TRUE, Manifold_Dim=1, SPRAY_FUEL_NUM=1 and SPRAY_GCM=FALSE. Then run:

mpirun -np 4 ./<PeleLMeX_EXE> single-drop-evap-mp-manifold.inp

The Validate.py script can also be used to run any of the cases with manifold-based chemistry. This requires an installed version of CMLM (including dependencies), which can be obtained within this directory using:

git clone [email protected]:NREL/cmlm.git
pip install -e cmlm

Then run Validate.py with the option --use_manifold (or the shorthand -m) and the appropriate --cmlm_path if downloaded elsewhere. For example:

python Validate.py -b -c Daif -m -n 4 --cmlm_path $PATH_TO_CMLM

Note that the key script within CMLM that generates the tables for spray vaporization cases is located at cmlm/run_scripts/ctable/create_spray_table_nd.py.