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added pathsim model and fixed openmc model #8

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d2add23
added pathsim model and fixed openmc model
RemDelaporteMathurin Aug 15, 2025
bbf48a4
added pathsim model
RemDelaporteMathurin Aug 19, 2025
40e401f
dependencies
RemDelaporteMathurin Aug 19, 2025
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102 changes: 50 additions & 52 deletions analysis/neutron/foil_analysis.ipynb
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172 changes: 30 additions & 142 deletions analysis/neutron/openmc_model.py
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
import openmc
from libra_toolbox.neutronics.neutron_source import A325_generator_diamond
from libra_toolbox.neutronics import vault
import helpers
from libra_toolbox.neutronics import materials as libra_materials


def baby_geometry(x_c: float, y_c: float, z_c: float):
Expand Down Expand Up @@ -252,41 +252,41 @@ def baby_geometry(x_c: float, y_c: float, z_c: float):

# cells
source_wall_cell_1 = openmc.Cell(region=source_wall_region)
source_wall_cell_1.fill = SS304
source_wall_cell_1.fill = libra_materials.SS304
source_region = openmc.Cell(region=source_region)
source_region.fill = None
epoxy_cell = openmc.Cell(region=epoxy_region)
epoxy_cell.fill = epoxy
epoxy_cell.fill = libra_materials.Epoxy
alumina_compressed_cell = openmc.Cell(region=alumina_compressed_region)
alumina_compressed_cell.fill = alumina
alumina_compressed_cell.fill = libra_materials.Alumina
vessel_cell = openmc.Cell(region=vessel_region)
vessel_cell.fill = inconel625
vessel_cell.fill = libra_materials.Inconel625
alumina_cell = openmc.Cell(region=alumina_region)
alumina_cell.fill = alumina
alumina_cell.fill = libra_materials.Alumina
cllif_cell = openmc.Cell(region=cllif_region)
cllif_cell.fill = cllif_nat # cllif_nat or lithium_lead
cllif_cell.fill = libra_materials.Cllif
gap_cell = openmc.Cell(region=gap_region)
gap_cell.fill = he
gap_cell.fill = libra_materials.Helium
cap_cell = openmc.Cell(region=cap_region)
cap_cell.fill = inconel625
cap_cell.fill = libra_materials.Inconel625
firebrick_cell = openmc.Cell(region=firebrick_region)
firebrick_cell.fill = firebrick
firebrick_cell.fill = libra_materials.Firebrick
heater_cell = openmc.Cell(region=heater_region)
heater_cell.fill = heater_mat
heater_cell.fill = libra_materials.Heater_mat
table_cell = openmc.Cell(region=table_under_source_region)
table_cell.fill = epoxy
table_cell.fill = libra_materials.Epoxy
sphere_cell = openmc.Cell(region=sphere_region)
sphere_cell.fill = air
sphere_cell.fill = libra_materials.Air
he_cell = openmc.Cell(region=he_region)
he_cell.fill = he
he_cell.fill = libra_materials.Helium
lead_block_1_cell = openmc.Cell(region=lead_block_1_region)
lead_block_1_cell.fill = lead
lead_block_1_cell.fill = libra_materials.Lead
lead_block_2_cell = openmc.Cell(region=lead_block_2_region)
lead_block_2_cell.fill = lead
lead_block_2_cell.fill = libra_materials.Lead
lead_block_3_cell = openmc.Cell(region=lead_block_3_region)
lead_block_3_cell.fill = lead
lead_block_3_cell.fill = libra_materials.Lead
lead_block_4_cell = openmc.Cell(region=lead_block_4_region)
lead_block_4_cell.fill = lead
lead_block_4_cell.fill = libra_materials.Lead

cells = [
source_wall_cell_1,
Expand Down Expand Up @@ -320,16 +320,16 @@ def baby_model():
"""

materials = [
inconel625,
cllif_nat,
SS304,
heater_mat,
firebrick,
alumina,
lead,
air,
epoxy,
he,
libra_materials.Inconel625,
libra_materials.Cllif,
libra_materials.SS304,
libra_materials.Heater_mat,
libra_materials.Firebrick,
libra_materials.Alumina,
libra_materials.Lead,
libra_materials.Air,
libra_materials.Epoxy,
libra_materials.Helium,
]

# BABY coordinates
Expand Down Expand Up @@ -375,126 +375,14 @@ def baby_model():
return model


############################################################################
# Define Materials
# Source: PNNL Materials Compendium April 2021
# PNNL-15870, Rev. 2
inconel625 = openmc.Material(name="Inconel 625")
inconel625.add_element("C", 0.000990, "wo")
inconel625.add_element("Al", 0.003960, "wo")
inconel625.add_element("Si", 0.004950, "wo")
inconel625.add_element("P", 0.000148, "wo")
inconel625.add_element("S", 0.000148, "wo")
inconel625.add_element("Ti", 0.003960, "wo")
inconel625.add_element("Cr", 0.215000, "wo")
inconel625.add_element("Mn", 0.004950, "wo")
inconel625.add_element("Fe", 0.049495, "wo")
inconel625.add_element("Co", 0.009899, "wo")
inconel625.add_element("Ni", 0.580000, "wo")
inconel625.add_element("Nb", 0.036500, "wo")
inconel625.add_element("Mo", 0.090000, "wo")
inconel625.set_density("g/cm3", 8.44)

# lif-licl - natural - pure
licl_frac = 0.695
cllif_nat = openmc.Material(name="ClLiF natural")
cllif_nat.add_element("F", 0.5 * (1 - licl_frac), "ao")
cllif_nat.add_element("Li", 0.5 * (1 - licl_frac) + 0.5 * licl_frac, "ao")
cllif_nat.add_element("Cl", 0.5 * licl_frac, "ao")
cllif_nat.set_density(
"g/cm3", helpers.get_exp_cllif_density(650)
) # 69.5 at. % LiCL at 650 C

# Stainless Steel 304 from PNNL Materials Compendium (PNNL-15870 Rev2)
SS304 = openmc.Material(name="Stainless Steel 304")
# SS304.temperature = 700 + 273
SS304.add_element("C", 0.000800, "wo")
SS304.add_element("Mn", 0.020000, "wo")
SS304.add_element("P", 0.000450, "wo")
SS304.add_element("S", 0.000300, "wo")
SS304.add_element("Si", 0.010000, "wo")
SS304.add_element("Cr", 0.190000, "wo")
SS304.add_element("Ni", 0.095000, "wo")
SS304.add_element("Fe", 0.683450, "wo")
SS304.set_density("g/cm3", 8.00)

heater_mat = openmc.Material(name="heater")
heater_mat.add_element("C", 0.000990, "wo")
heater_mat.add_element("Al", 0.003960, "wo")
heater_mat.add_element("Si", 0.004950, "wo")
heater_mat.add_element("P", 0.000148, "wo")
heater_mat.add_element("S", 0.000148, "wo")
heater_mat.add_element("Ti", 0.003960, "wo")
heater_mat.add_element("Cr", 0.215000, "wo")
heater_mat.add_element("Mn", 0.004950, "wo")
heater_mat.add_element("Fe", 0.049495, "wo")
heater_mat.add_element("Co", 0.009899, "wo")
heater_mat.add_element("Ni", 0.580000, "wo")
heater_mat.add_element("Nb", 0.036500, "wo")
heater_mat.add_element("Mo", 0.090000, "wo")
heater_mat.set_density("g/cm3", 2.44)

# Using Microtherm with 1 a% Al2O3, 27 a% ZrO2, and 72 a% SiO2
# https://www.foundryservice.com/product/microporous-silica-insulating-boards-mintherm-microtherm-1925of-grades/
firebrick = openmc.Material(name="Firebrick")
# Estimate average temperature of Firebrick to be around 300 C
# Firebrick.temperature = 273 + 300
firebrick.add_element("Al", 0.004, "ao")
firebrick.add_element("O", 0.666, "ao")
firebrick.add_element("Si", 0.240, "ao")
firebrick.add_element("Zr", 0.090, "ao")
firebrick.set_density("g/cm3", 0.30)

# alumina insulation
# data from https://precision-ceramics.com/materials/alumina/
alumina = openmc.Material(name="Alumina insulation")
alumina.add_element("O", 0.6, "ao")
alumina.add_element("Al", 0.4, "ao")
alumina.set_density("g/cm3", 3.98)

# air
air = openmc.Material(name="Air")
air.add_element("C", 0.00012399, "wo")
air.add_element("N", 0.75527, "wo")
air.add_element("O", 0.23178, "wo")
air.add_element("Ar", 0.012827, "wo")
air.set_density("g/cm3", 0.0012)

# epoxy
epoxy = openmc.Material(name="Epoxy")
epoxy.add_element("C", 0.70, "wo")
epoxy.add_element("H", 0.08, "wo")
epoxy.add_element("O", 0.15, "wo")
epoxy.add_element("N", 0.07, "wo")
epoxy.set_density("g/cm3", 1.2)

# helium @5psig
pressure = 34473.8 # Pa ~ 5 psig
temperature = 300 # K
R_he = 2077 # J/(kg*K)
density = pressure / (R_he * temperature) / 1000 # in g/cm^3
he = openmc.Material(name="Helium")
he.add_element("He", 1.0, "ao")
he.set_density("g/cm3", density)

# lead
# data from https://wwwrcamnl.wr.usgs.gov/isoig/period/pb_iig.html
lead = openmc.Material()
lead.set_density("g/cm3", 11.34)
lead.add_nuclide("Pb204", 0.014, "ao")
lead.add_nuclide("Pb206", 0.241, "ao")
lead.add_nuclide("Pb207", 0.221, "ao")
lead.add_nuclide("Pb208", 0.524, "ao")


if __name__ == "__main__":
model = baby_model()
model.run()
sp = openmc.StatePoint(f"statepoint.{model.settings.batches}.h5")
tbr_tally = sp.get_tally(name="TBR").get_pandas_dataframe()

print(f"TBR: {tbr_tally['mean'].iloc[0] :.6e}\n")
print(f"TBR std. dev.: {tbr_tally['std. dev.'].iloc[0] :.6e}\n")
print(f"TBR: {tbr_tally['mean'].iloc[0]:.6e}\n")
print(f"TBR std. dev.: {tbr_tally['std. dev.'].iloc[0]:.6e}\n")

processed_data = {
"modelled_TBR": {
Expand Down
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