Merge branch 'feature.thermionicEmission' into 'master.dev'

[feature.thermionicEmission] Thermionic emission modelling

See merge request piclas/piclas!656

docs/documentation/userguide/features-and-models/particle-initialization-and-emission.md

@@ -294,6 +294,21 @@ given below
     Part-Species1-Surfaceflux1-TempVib=300.
     Part-Species1-Surfaceflux1-TempElec=300.
 
+### Emission Current & Mass Flow
+
+Instead of the particle number density `PartDensity`, an emission current $I$ [A] (e.g. to model a thermionic emission) or a mass
+flow $\dot{m}$ [kg/s] (e.g. to model outgassing) can be given:
+
+    Part-Species1-Surfaceflux1-EmissionCurrent=2
+    ! or
+    Part-Species1-Surfaceflux1-Massflow=1e-11
+
+In this case, the number of simulation particles to be inserted each time step $\Delta t$ is determined directly from the rate. The
+emission current only allows charged species and determines the number of particles according to the charge.
+The velocity magnitude can be zero (per default) or a defined value (through `VeloIC` and `VeloVecIC`). The respective boundary can
+be `open` or `reflective`. An example can be found in the regression test `regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow`
+For subsonic boundary conditions, where the velocity at the boundary is unknown, refer to Section {ref}`sec:particle-emission-adaptive`.
+
 ### Circular Inflow
 
 The emission of particles from a surface flux can be limited to the area within a circle or a ring. The respective boundary has to
@@ -323,7 +338,8 @@ The absolute coordinates are defined as follows for the respective normal direct
 
 Multiple circular inflows can be defined on a single boundary through multiple surface fluxes, e.g. to enable the simulation of multiple inlets on a chamber wall. Circular inflows are also supported with axisymmetric simulations, under the assumptions that the chosen surface is in the yz-plane (and thus has a normal direction in x) and the minimal and maximum radii are in the positive y-direction.
 
-### Adaptive Boundaries
+(sec:particle-emission-adaptive)=
+### Adaptive/Subsonic Boundaries
 
 Different adaptive boundaries can be defined as a part of a surface flux to model subsonic in- and outflows, where the emission is
 adapted based on the prevalent conditions at the boundary. The modelling is based on the publications by {cite}`Farbar2014` and {cite}`Lei2017`.
@@ -380,15 +396,17 @@ simulation is then determined by
 $$\dot{m} = \frac{QM}{1000RT},$$
 
 where $R=8.314$ J mol$^{-1}$K$^{-1}$ is the gas constant, $M$ the molar mass in [g mol$^{-1}$] and $T$ is the gas temperature [K].
+It should be noted that while multiple adaptive boundaries are possible, adjacent boundaries that share a mesh element should be avoided or treated carefully.
+
+### Verification
 
-To verify the resulting mass flow rate of an adaptive surface flux, the following option can be enabled
+To verify the resulting current [A], mass flow rate [kg s$^{-1}$] or the pressure at an adaptive surface flux [Pa], the following option can be enabled
 
-    CalcAdaptiveBCInfo = T
+    CalcSurfFluxInfo = T
 
-This will output a species-specific mass flow rate [kg s$^{-1}$] and the average pressure in the adjacent cells [Pa] for each
-surface flux condition in the `PartAnalyze.csv`, which gives the current values for the time step. For the former, positive values
-correspond to a net mass flux into the domain and negative values vice versa. It should be noted that while multiple adaptive
-boundaries are possible, adjacent boundaries that share a mesh element should be avoided or treated carefully.
+This will output a species-specific rate and/or the average pressure in the adjacent cells (in case of an adaptive/subsonic BC)
+for each surface flux condition in the `PartAnalyze.csv`. It gives the current values for the time step. For the former, positive values
+correspond to a net flux into the domain and negative values vice versa.
 
 ### Missing descriptions
 

regressioncheck/CHE_DSMC/BC_InnerReflective_36elems/DSMC.ini

@@ -6,29 +6,4 @@ Part-Species1-InteractionID=1
 Part-Species1-Tref = 273
 Part-Species1-dref = 4.17E-10
 Part-Species1-omega=0.24
-Part-Species1-HeatOfFormation_K=0.0
-! =============================================================================== !
-! Species2, e
-! =============================================================================== !
-Part-Species2-SpeciesName=electron
-Part-Species2-InteractionID = 4
-Part-Species2-Tref = 273
-Part-Species2-dref = 2.817920E-15
-Part-Species2-omega=0.24
-! =============================================================================== !
-! Species3, ArIon
-! =============================================================================== !
-Part-Species3-SpeciesName=ArIon
-Part-Species3-InteractionID = 10
-Part-Species3-Tref = 273
-Part-Species3-dref = 4.17E-10
-Part-Species3-omega=0.24
-Part-Species3-PreviousState=1
-! =============================================================================== !
-! Ionization
-! =============================================================================== !
-DSMC-NumOfReactions=1
-! Reaction 1 | Ar + e --> ArIon + e + e
-DSMC-Reaction1-ReactionModel=QK
-DSMC-Reaction1-Reactants=(/1,2,0/)
-DSMC-Reaction1-Products=(/3,2,2,0/)
+Part-Species1-HeatOfFormation_K=0.0

regressioncheck/CHE_DSMC/BC_InnerReflective_8elems/DSMC.ini

@@ -6,29 +6,4 @@ Part-Species1-InteractionID=1
 Part-Species1-Tref = 273
 Part-Species1-dref = 4.17E-10
 Part-Species1-omega=0.24
-Part-Species1-HeatOfFormation_K=0.0
-! =============================================================================== !
-! Species2, e
-! =============================================================================== !
-Part-Species2-SpeciesName=electron
-Part-Species2-InteractionID = 4
-Part-Species2-Tref = 273
-Part-Species2-dref = 2.817920E-15
-Part-Species2-omega=0.24
-! =============================================================================== !
-! Species3, ArIon
-! =============================================================================== !
-Part-Species3-SpeciesName=ArIon
-Part-Species3-InteractionID = 10
-Part-Species3-Tref = 273
-Part-Species3-dref = 4.17E-10
-Part-Species3-omega=0.24
-Part-Species3-PreviousState=1
-! =============================================================================== !
-! Ionization
-! =============================================================================== !
-DSMC-NumOfReactions=1
-! Reaction 1 | Ar + e --> ArIon + e + e
-DSMC-Reaction1-ReactionModel=QK
-DSMC-Reaction1-Reactants=(/1,2,0/)
-DSMC-Reaction1-Products=(/3,2,2,0/)
+Part-Species1-HeatOfFormation_K=0.0

regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstMassflow/parameter.ini

@@ -2,7 +2,7 @@
 ! EQUATION (linearscalaradvection)
 ! =============================================================================== !
 IniExactFunc  = 0
-
+CFLscale   = 0.2  ! Scaling of theoretical CFL number
 ! =============================================================================== !
 ! DISCRETIZATION
 ! =============================================================================== !
@@ -21,13 +21,13 @@ TriaSurfaceFlux = T
 ! =============================================================================== !
 ProjectName    = ConstMassflow
 IterDisplayStep = 100
-CalcAdaptiveBCInfo = TRUE
+CalcSurfFluxInfo = TRUE
 ! =============================================================================== !
 ! CALCULATION
 ! =============================================================================== !
-tend       =   1.0E-5
-Analyze_dt =   1.0E-5
-CFLscale   = 0.2  ! Scaling of theoretical CFL number
+tend            = 1.0E-5
+Analyze_dt      = 1.0E-5
+ManualTimeStep  = 1.0000E-7
 ! =============================================================================== !
 ! PARTICLES
 ! =============================================================================== !
@@ -76,10 +76,10 @@ AdaptiveBC-RelaxationFactor = 0.02
 AdaptiveBC-SamplingIteration = 0,10,10
 AdaptiveBC-TruncateRunningAverage = F,F,T
 AdaptiveBC-AverageValuesOverBC = T,F,T
+nocrosscombination:AdaptiveBC-SamplingIteration,AdaptiveBC-TruncateRunningAverage,AdaptiveBC-AverageValuesOverBC
 ! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
-ManualTimeStep=1.0000E-7
 Particles-HaloEpsVelo=2.0E+03
 !Part-WriteMacroValues=T
 !Part-IterationForMacroVal=20000
@@ -94,5 +94,3 @@ Particles-RandomSeed2=2
 Particles-DSMC-UseOctree=true
 Particles-DSMC-UseNearestNeighbour = T
 Particles-DSMC-CalcQualityFactors=F
-
-nocrosscombination:AdaptiveBC-SamplingIteration,AdaptiveBC-TruncateRunningAverage,AdaptiveBC-AverageValuesOverBC

regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstPressure/parameter.ini

@@ -22,6 +22,7 @@ ProjectName       = ConstPressure
 IterDisplayStep   = 10
 CalcNumSpec       = TRUE
 CalcPartBalance   = TRUE
+CalcSurfFluxInfo  = TRUE
 ! =============================================================================== !
 ! CALCULATION
 ! =============================================================================== !
@@ -87,6 +88,7 @@ AdaptiveBC-RelaxationFactor = 0.02
 AdaptiveBC-SamplingIteration = 0,10,10
 AdaptiveBC-TruncateRunningAverage = F,F,T
 AdaptiveBC-AverageValuesOverBC = T,F
+nocrosscombination:AdaptiveBC-SamplingIteration,AdaptiveBC-TruncateRunningAverage
 ! =============================================================================== !
 ! DSMC
 ! =============================================================================== !
@@ -103,5 +105,3 @@ Particles-RandomSeed2=2
 Particles-DSMC-UseOctree=true
 Particles-DSMC-UseNearestNeighbour = T
 Particles-DSMC-CalcQualityFactors=true
-
-nocrosscombination:AdaptiveBC-SamplingIteration,AdaptiveBC-TruncateRunningAverage

regressioncheck/CHE_DSMC/SurfFlux_Tria_Adaptive_ConstPressure/readme.md

@@ -0,0 +1,3 @@
+# DSMC - Surface Flux with Adaptive/Subsonic Pressure BC
+* NOTE: Regression test only checks successful run
+* A more detailed test is available as part of the WEK_DSMC

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/DSMC.ini

@@ -0,0 +1,8 @@
+! =============================================================================== !
+! Species1, e
+! =============================================================================== !
+Part-Species1-SpeciesName       = electron
+Part-Species1-InteractionID     = 4
+Part-Species1-Tref              = 273
+Part-Species1-dref              = 1E-15
+Part-Species1-omega             = 0.24

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/PartAnalyze_ref_Current.csv

@@ -0,0 +1,12 @@
+001-TIME,002-Current-Spec-001-SF-001
+0.0000000000000000E+000,0.0000000000000000E+000
+0.1000000000000000E-009,0.2000157180052000E+001
+0.2000000000000000E-009,0.1999836744746000E+001
+0.3000000000000000E-009,0.2000157180052000E+001
+0.4000000000000000E-009,0.1999836744746000E+001
+0.5000000000000000E-009,0.2000157180052000E+001
+0.6000000000000000E-009,0.1999836744746000E+001
+0.7000000000000000E-009,0.2000157180052000E+001
+0.7999999999999999E-009,0.1999836744746000E+001
+0.8999999999999999E-009,0.2000157180052000E+001
+0.1000000000000000E-008,0.1999836744745997E+001

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/PartAnalyze_ref_Massflow.csv

@@ -0,0 +1,12 @@
+001-TIME,002-Massflow-Spec-001-SF-001
+0.0000000000000000E+000,0.0000000000000000E+000
+0.1000000000000000E-009,0.1137292400000000E-010
+0.2000000000000000E-009,0.1137110200000000E-010
+0.3000000000000000E-009,0.1137292400000000E-010
+0.4000000000000000E-009,0.1137110200000000E-010
+0.5000000000000000E-009,0.1137292400000000E-010
+0.6000000000000000E-009,0.1137110200000000E-010
+0.7000000000000000E-009,0.1137292400000000E-010
+0.7999999999999999E-009,0.1137110200000000E-010
+0.8999999999999999E-009,0.1137292400000000E-010
+0.1000000000000000E-008,0.1137110199999998E-010

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/analyze.ini

@@ -0,0 +1,5 @@
+! compare the last line of PartAnalyze.csv with a reference file
+compare_data_file_name      = PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv,PartAnalyze.csv
+compare_data_file_reference = PartAnalyze_ref_Massflow.csv,PartAnalyze_ref_Massflow.csv,PartAnalyze_ref_Massflow.csv,PartAnalyze_ref_Massflow.csv,PartAnalyze_ref_Current.csv,PartAnalyze_ref_Current.csv,PartAnalyze_ref_Current.csv,PartAnalyze_ref_Current.csv
+compare_data_file_tolerance = 1e-3
+compare_data_file_tolerance_type = relative

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/command_line.ini

@@ -0,0 +1,2 @@
+MPI=4
+cmd_suffix=DSMC.ini

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/excludeBuild.ini

@@ -0,0 +1,2 @@
+! Skip N=1 hard coded
+PICLAS_POLYNOMIAL_DEGREE=1

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/hopr.ini

@@ -0,0 +1,39 @@
+ProjectName  = channel
+Debugvisu    = T
+DebugVisuLevel=1
+NVisu        =1
+Mode         =1
+
+DEFVAR = (REAL):   minus_x = 0.0
+DEFVAR = (REAL):   plus_x = 10.0
+
+DEFVAR = (REAL):   minus_y = 0.0
+DEFVAR = (REAL):   plus_y = 1.0
+
+DEFVAR = (REAL):   minus_z = 0.0
+DEFVAR = (REAL):   plus_z = 1.0
+
+Corner   =(/minus_x,minus_y,minus_z ,, plus_x,minus_y,minus_z ,, plus_x,plus_y,minus_z ,, minus_x,plus_y,minus_z ,, minus_x,minus_y,plus_z ,, plus_x,minus_y,plus_z ,, plus_x,plus_y,plus_z ,, minus_x,plus_y,plus_z /)
+nElems   =(/1,2,2/)
+elemtype =108
+
+BCIndex  =(/6 ,4 ,1 ,3 ,2 ,5/)
+!        =(/z-,y-,x+,y+,x-,z+/)
+nZones = 1
+nUserDefinedBoundaries=6
+BoundaryName=BC_Xplus
+BoundaryType=(/3,0,0,0/)
+BoundaryName=BC_Xminus
+BoundaryType=(/3,0,0,0/)
+BoundaryName=BC_Yplus
+BoundaryType=(/4,0,0,0/)
+BoundaryName=BC_Yminus
+BoundaryType=(/4,0,0,0/)
+BoundaryName=BC_Zplus
+BoundaryType=(/4,0,0,0/)
+BoundaryName=BC_Zminus
+BoundaryType=(/4,0,0,0/)
+
+postscalemesh=true
+meshscale=1e-5
+jacobiantolerance=1e-20

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/parameter.ini

@@ -0,0 +1,80 @@
+! =============================================================================== !
+! EQUATION (linearscalaradvection)
+! =============================================================================== !
+IniExactFunc  = 0
+CFLscale   = 0.2  ! Scaling of theoretical CFL number
+! =============================================================================== !
+! DISCRETIZATION
+! =============================================================================== !
+N             = 1  ! Polynomial degree
+NAnalyze      = 1  ! Number of analyze points
+! =============================================================================== !
+! MESH
+! =============================================================================== !
+MeshFile      = channel_mesh.h5
+useCurveds    = F
+! if boundaries have to be changed (else they are used from Mesh directly):
+TrackingMethod = triatracking
+! =============================================================================== !
+! OUTPUT / VISUALIZATION
+! =============================================================================== !
+ProjectName      = SurfFlux_Tria_EmissionCurrent
+IterDisplayStep  = 10
+Part-AnalyzeStep = 1
+CalcSurfFluxInfo = T
+! =============================================================================== !
+! CALCULATION
+! =============================================================================== !
+tend            = 1.0E-9
+Analyze_dt      = 1.0E-9
+ManualTimeStep  = 1.0000E-10
+! =============================================================================== !
+! PARTICLES
+! =============================================================================== !
+Part-maxParticleNumber=500000
+Part-nSpecies=1
+Part-nBounds=6
+Part-Boundary1-SourceName=BC_Xplus
+Part-Boundary1-Condition=open
+Part-Boundary2-SourceName=BC_Xminus
+Part-Boundary2-Condition=reflective
+Part-Boundary3-SourceName=BC_Yplus
+Part-Boundary3-Condition=reflective
+Part-Boundary4-SourceName=BC_Yminus
+Part-Boundary4-Condition=reflective
+Part-Boundary5-SourceName=BC_Zplus
+Part-Boundary5-Condition=symmetric
+Part-Boundary6-SourceName=BC_Zminus
+Part-Boundary6-Condition=symmetric
+Part-FIBGMdeltas=(/1e-5,5e-6,5e-6/)
+! =============================================================================== !
+! Species1 - electron
+! =============================================================================== !
+Part-Species1-MassIC              = 9.11E-31
+Part-Species1-ChargeIC            = -1.60217653E-19
+Part-Species1-MacroParticleFactor = 2E5
+
+Part-Species1-nSurfaceFluxBCs=1
+Part-Species1-Surfaceflux1-BC=2
+
+Part-Species1-Surfaceflux1-VeloIC = 0.,1E6
+Part-Species1-Surfaceflux1-VeloVecIC = (/1,0,0/)
+Part-Species1-Surfaceflux1-velocityDistribution = maxwell_lpn
+Part-Species1-Surfaceflux1-MWTemperatureIC = 5.,500000.
+Part-Species1-Surfaceflux1-Massflow = 1.1372E-11,0.
+Part-Species1-Surfaceflux1-EmissionCurrent = 0.,2.
+
+nocrosscombination:Part-Species1-Surfaceflux1-EmissionCurrent,Part-Species1-Surfaceflux1-Massflow
+! =============================================================================== !
+! DSMC
+! =============================================================================== !
+Particles-HaloEpsVelo=2.0E+06
+Particles-DSMC-CalcSurfaceVal=F
+UseDSMC=true
+Particles-DSMC-CollisMode=1 !(1:elast coll, 2: elast + rela, 3:chem)
+Part-NumberOfRandomSeeds=2
+Particles-RandomSeed1=5
+Particles-RandomSeed2=6
+Particles-DSMC-UseOctree=F
+Particles-DSMC-UseNearestNeighbour = F
+Particles-DSMC-CalcQualityFactors=F

regressioncheck/CHE_DSMC/SurfFlux_Tria_CurrentMassflow/readme.md

@@ -0,0 +1,9 @@
+# DSMC - Emission Current/Mass flow through Surface Flux
+* Particle emission using surface flux by defining an emission current of 2A or a mass flow of 1.1372E-11 kg/s
+* Comparing the current and mass flow output (CalcSurfFluxInfo = T), which is based on the particle balance (in - out)
+* Comparing the number of inserted particles per time step, testing with
+  * Velocity: 0 and 1E6 m/s
+  * Temperature: 5K and 500 000K
+* Expected value is 6241/6242 simulation particles (corresponds to 1.25E+19 real particles per second)
+  * w = 2e5
+  * dt = 1e-10

regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstMassflow/parameter.ini

@@ -21,7 +21,7 @@ TrackingMethod = triatracking
 ProjectName       = ConstMassflow
 IterDisplayStep   = 10
 Part-AnalyzeStep  = 2
-CalcAdaptiveBCInfo  = TRUE
+CalcSurfFluxInfo  = TRUE
 ! =============================================================================== !
 ! PICLAS2VTK
 ! =============================================================================== !

regressioncheck/WEK_DSMC/ChannelFlow_AdaptiveBoundary_ConstPressure/parameter.ini

@@ -21,7 +21,7 @@ TrackingMethod = triatracking
 ProjectName       = ConstPressure
 IterDisplayStep   = 10
 Part-AnalyzeStep  = 2
-CalcAdaptiveBCInfo  = TRUE
+CalcSurfFluxInfo  = TRUE
 ! =============================================================================== !
 ! CALCULATION
 ! =============================================================================== !