Spray: dual-fidelity liquid/gas phase coupling (aka Many-to-one) by d-montgomery · Pull Request #633 · AMReX-Combustion/PelePhysics

d-montgomery · 2025-10-23T17:23:32Z

This cleans up the indexing in the spray module, specifically how liquid spray species deposit to corresponding gas-phase species. The changes include:

Relaxation of the SPRAY_FUEL_NUM <= NUM_SPECIES requirement. This requires molecular weights to be read in from the input file for both the GCM and MP models. Users can now have multiple spray species deposit to a single, or multiple gas-phase species.
Removal of fdat.indx. This erroneously mapped species to a gas species with the exact same name regardless of how fdat.dep_indx was defined.
Full adoption of fdat.dep_indx
The addition of a compressed sparse row matrix $L$ which handles the specific mapping from liquid species to gas phase species.

The implementation has been tested with the SingleDropEvap validation cases, specifically WongLin, Daif, and the RungeJP8 tests (see PeleLMeX #593). For the WongLin and Daif cases, a test mechanism was created that mapped multiple species of heptane or decane to a single heptane or decane species (eg. NC7H16_1, NC7H16_2, ... mapped to a single NC7H16).

The RungeJP8 case was tested with 67 liquid fuel components mapping to a single Hychem species for POSF10264 with and without Manifold EOS. The figure below shows results comparing the new "many-to-one" capability to a detailed mechanism for POSF10264. The PeleMP cases demonstrate the impact of using different models for saturated vapor pressure. Note that the PeleMP: Antoine Many-to-One and the PeleGCM: Many-to-One are the same because the Antoine coefficients used in the PeleMP model are generated from FuelLib, so both models have effectively the same saturated vapor pressure implementation.

To do:

Update for use with the manifold model in one-to-one mapping
Update for use with the manifold model with many-to-one mapping
Remove many debug print statements used during development
Needs to be tested with PeleMP model. I think this can also be done with SPRAY_FUEL_NUM > NUM_SPECIES as long as the molecular weights for each species is provided.
Test breakup capabilities with Spray-A-Wbreakup in PeleC with PeleMP model (see PeleC #1007)
Test with CounterFlowSpray in PeleLMeX
Double check docs (remove unused alternative criteria for $X_{g,i} p_g > \bar{p}_{sat,i}$)
Update PeleLMeX to allow SPRAY_FUEL_NUM > NUM_SPECIES (see [PeleLMeX #593](https://github.com/AMReX-Combustion/PeleLMeX/pull/593))
Update SingleDropEvap tests to include many-to-one validation for RungeJP8 (see PeleLMeX #593)

…like

…anges My spray multicomponent changes

…-Combustion#12)

Warnings are printed by every processor.

Copilot

Pull request overview

This PR refactors spray species deposition so multiple liquid spray species can map to a single gas-phase species by removing the erroneous indx mapping, fully adopting dep_indx, and introducing a CSR-form mapping matrix L (plus pc_indx/N_pc) to drive phase-change coupling.

Changes:

Replace legacy fuel→gas indexing (indx) with dep_indx and build a CSR mapping (L_row/L_col) plus a phase-change species set (pc_indx, N_pc).
Update evaporation/source-term accumulation to work over phase-change gas species (N_pc) rather than assuming one-to-one liquid↔gas species.
Update documentation to describe many-to-one mapping and add/adjust visualization assets.

Reviewed changes

Copilot reviewed 10 out of 15 changed files in this pull request and generated 10 comments.

Show a summary per file

File	Description
Source/Spray/SpraySetup.cpp	Builds `dep_indx`, CSR mapping `L`, `pc_indx/N_pc`; adds manifold deposition-name handling and debug prints.
Source/Spray/SprayFuelData.H	Introduces CSR storage and helpers; changes `fluid_Y_dot` sizing; adds manifold index arrays.
Source/Spray/SprayProperties.H	Requires per-species input values when needed; updates MW initialization for many-to-one.
Source/Spray/SprayParticles.cpp	Accumulates species source terms over phase-change set (`N_pc`).
Source/Spray/SprayParticles.H	Applies gas-phase species source terms using `pc_indx/N_pc`; updates helper accessor.
Source/Spray/SprayJet.cpp	Tightens input parsing for jet composition array length.
Source/Spray/SprayInterpolation.H	Uses `dep_indx` when extracting chemical species from the EOS.
Source/Spray/Drag.H	Updates vapor/reference-state calculations to use CSR mapping and phase-change species set.
Source/Spray/BreakupSplash/WallFilm.H	Updates wall-film evaporation/source logic to use CSR mapping and phase-change species set.
Docs/sphinx/Spray.rst	Documents many-to-one mapping and manifold-model considerations; updates inputs/validation text.
Docs/sphinx/Visualization/nomura_res_2025.png	Adds/updates a visualization asset.

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Docs/sphinx/Spray.rst

Source/Spray/SprayFuelData.H

Source/Spray/SpraySetup.cpp

Docs/sphinx/Spray.rst

Source/Spray/Drag.H

Source/Spray/SpraySetup.cpp

Source/Spray/BreakupSplash/WallFilm.H

Resolved conflicts in: - Source/Spray/Drag.H: Kept many-to-one variable naming (mn_dot, X_vn, L_n) and added template syntax for amrex::min/max - Source/Spray/BreakupSplash/WallFilm.H: Kept many-to-one variable naming and added template syntax for amrex::min/max

Manifold with dual fidelity spray model

Copilot

Pull request overview

Copilot reviewed 12 out of 17 changed files in this pull request and generated 3 comments.

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Source/Spray/SpraySetup.cpp

Source/Spray/Drag.H

Source/Spray/SpraySetup.cpp

…into many-to-one

baperry2

This capability should still be viewed as being in beta, but the validation looks good for various mappings for both detailed and manifold gas phase chemistry:

baperry2 and others added 30 commits August 28, 2025 15:50

first pass at documenting what multicomponent spray stuff would look …

de746a3

…like

start to manifold Spray stuff

a7d8a23

Swap all \chi with X

7ea69ef

subtract 1 in sum indexing, add matrix L

36e5566

Remove sums to Npc, add comment about mixture vapor pres

02d71de

Remove remaining Npc, other minor changes

2aac452

Missed a couple Ng's

e055e7b

Replace \forall var \in N, update rhoD

29e1dfe

Fix L^T indexing

c4c4626

use \in instead of = in \forall statements

5053b44

define different species sets to simplify notation

daef603

Update set notation, edits for consistency

e1cf702

spray docs: conditioning on Y_vi>0 where appropriate

2e1b8a7

Merge pull request #4 from dmontgomeryNREL/my-spray-multicomponent-ch…

3bca999

…anges My spray multicomponent changes

Merge branch 'development' into spray-multicomponent-changes

e458e80

fix spelling errors

22a6110

some progress on manifold docs

9867f85

Manifold documentation mostly finished

3628dea

Merge branch 'development' into spray-multicomponent-changes

2f423da

document that cp in phi is cp of fuel, not skin mix (see PeleMP AMReX…

0b5f3a8

…-Combustion#12)

Merge branch 'development' into spray-multicomponent-changes

ae0ef1c

Update link in docs, add fuel_names member to BaseLiqProps

778bb48

Merge branch 'AMReX-Combustion:development' into many-to-one

39b86da

Add many-to-one mechanism

e51bd4e

Revert SprayProperties.H

4651187

Replace all indx with dep_indx, add mapping matrix

cb53db1

Add dynamically alocated pc_indx

bdcf43a

Make csr functions const.

7b19274

Progress. Works for WongLin but not Daif...

39b9336

Working many-to-one with Daif, needs cleaning/justification

ec8b84a

baperry2 and others added 3 commits January 20, 2026 15:26

for spray + manifold EOS, species in table are only spray species

ac1fecc

semi-working Many-to-one + Manifold

2756516

Swap amrex::Warning with amrex::Print

f6eef93

Warnings are printed by every processor.

Copilot AI review requested due to automatic review settings February 4, 2026 15:11

Copilot started reviewing on behalf of d-montgomery February 4, 2026 15:12 View session

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d-montgomery and others added 8 commits February 12, 2026 15:25

Fix warnings

66ff923

clang-format

a0055ee

slight update to yspec fluid indexing - maybe wrong

16f036d

Merge branch 'many-to-one' into many-to-one-fixes

f04c72d

remove extraneous comment in code

639367f

Merge pull request #5 from baperry2/many-to-one-fixes

cd986b1

Manifold with dual fidelity spray model

Merge branch 'development' into many-to-one

2918b85

d-montgomery requested a review from Copilot February 16, 2026 23:09

Copilot started reviewing on behalf of d-montgomery February 16, 2026 23:09 View session

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Source/Spray/SpraySetup.cpp Show resolved Hide resolved

Source/Spray/Drag.H Show resolved Hide resolved

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baperry2 changed the title ~~Spray: many liquid species to depositing to a single gas species~~ Spray: dual-fidelity liquid/gas phase coupling (aka Many-to-one) Feb 16, 2026

baperry2 and others added 8 commits February 16, 2026 16:17

clang-format

d1d0997

some suggestions from copilot: check dep_manifold_names size

f8fa333

fix indexing for source term deposition

e6cecb4

more minor fixes from copilot

d3f9745

re-fix fuel indexing so it works for both manifold and nonmanifold

dc3c805

Avoid division by zero in WallFilm.H

0f29dd5

Merge branch 'many-to-one' of github.com:dmontgomeryNREL/PelePhysics …

4754311

…into many-to-one

fix error checking that applies for only manifold

1911889

baperry2 approved these changes Feb 17, 2026

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baperry2 and others added 2 commits February 17, 2026 17:09

add versioning explainer to README

a22c80d

Merge branch 'development' into many-to-one

217789f

baperry2 merged commit 46793dd into AMReX-Combustion:development Feb 18, 2026
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Spray: dual-fidelity liquid/gas phase coupling (aka Many-to-one)#633

Spray: dual-fidelity liquid/gas phase coupling (aka Many-to-one)#633
baperry2 merged 120 commits intoAMReX-Combustion:developmentfrom
d-montgomery:many-to-one

d-montgomery commented Oct 23, 2025 •

edited

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d-montgomery commented Oct 23, 2025 •

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