Initial OpenMC model

.github/workflows/ci.yml

@@ -15,10 +15,11 @@ jobs:
         with:
           auto-update-conda: true
           environment-file: environment.yml
-          activate-environment: libra-run-env
+          activate-environment: BABY_1l_LiPb
 
-      # example how to run a notebook
-      # - name: Run tritium model
-      #   shell: bash -l {0}
-      #   working-directory: analysis/tritium
-      #   run: jupyter-nbconvert --to notebook tritium_model.ipynb --execute
+      - name: Run neutronics model
+        shell: bash -l {0}
+        working-directory: analysis/neutron
+        run: |
+          python openmc_model_PbLi.py
+          jupyter-nbconvert --to notebook postprocessing.ipynb --execute

README.md

@@ -24,13 +24,13 @@ conda env create -f environment.yml
 
 ## Todo list:
 - [ ] [Link to Zenodo](https://zenodo.org/)
-- [ ] Change environment name in [`environment.yml`](environment.yml)
-- [ ] Change environment name in [CI workflows](.github/workflows)
+- [x] Change environment name in [`environment.yml`](environment.yml)
+- [x] Change environment name in [CI workflows](.github/workflows)
 - [ ] Modify [binder](https://mybinder.org/) badge by inserting the repo name
 - [ ] Add general run data to [`data/general.json`](data/general.json)
 - [ ] Add LSC data to [`data/tritium_detection`](data/tritium_detection)
 - [ ] Add neutron detection data to [`data/neutron_detection`](data/neutron_detection)
-- [ ] Add OpenMC model to [`analysis/neutron`](analysis/neutron)
+- [x] Add OpenMC model to [`analysis/neutron`](analysis/neutron)
 - [ ] Add Tritium model to [`analysis/tritium`](analysis/tritium)
 - [ ] Add the right version tags to [`environment.yml`](environment.yml)
 - [ ] Add and update information in the README

analysis/neutron/.gitignore

@@ -0,0 +1,2 @@
+*.h5
+*.xml

analysis/neutron/cross_sections/.gitignore

@@ -0,0 +1,2 @@
+*.h5
+*.xml

analysis/neutron/helpers.py

@@ -0,0 +1,59 @@
+import math
+import openmc
+
+
+def get_exp_cllif_density(temp, LiCl_frac=0.695):
+    """Calculates density of ClLiF [g/cc] from temperature in Celsius
+    and molar concentration of LiCl. Valid for 660 C - 1000 C.
+    Source:
+    G. J. Janz, R. P. T. Tomkins, C. B. Allen;
+    Molten Salts: Volume 4, Part 4
+    Mixed Halide Melts Electrical Conductance, Density, Viscosity, and Surface Tension Data.
+    J. Phys. Chem. Ref. Data 1 January 1979; 8 (1): 125–302.
+    https://doi.org/10.1063/1.555590
+    """
+    temp = temp + 273.15  # Convert temperature from Celsius to Kelvin
+    C = LiCl_frac * 100  # Convert molar concentration to molar percent
+
+    a = 2.25621
+    b = -8.20475e-3
+    c = -4.09235e-4
+    d = 6.37250e-5
+    e = -2.52846e-7
+    f = 8.73570e-9
+    g = -5.11184e-10
+
+    rho = a + b * C + c * temp + d * C**2 + e * C**3 + f * temp * C**2 + g * C * temp**2
+
+    return rho
+
+
+def calculate_cylinder_volume(radius, height):
+    volume = math.pi * radius**2 * height
+    return volume
+
+
+def translate_surface(
+    surface: (
+        openmc.XPlane | openmc.YPlane | openmc.ZPlane | openmc.Plane | openmc.Sphere
+    ),
+    dx: float,
+    dy: float,
+    dz: float,
+) -> openmc.Surface:
+    """Translate an OpenMC surface by dx, dy, dz."""
+    if isinstance(surface, openmc.XPlane):
+        surface.x0 += dx
+    elif isinstance(surface, openmc.YPlane):
+        surface.y0 += dy
+    elif isinstance(surface, openmc.ZPlane):
+        surface.z0 += dz
+    elif isinstance(surface, openmc.Plane):
+        surface.d += surface.a * dx + surface.b * dy + surface.c * dz
+    elif isinstance(surface, openmc.Sphere):
+        surface.x0 += dx
+        surface.y0 += dy
+        surface.z0 += dz
+    else:
+        raise TypeError(f"Unsupported surface type: {type(surface)}")
+    return surface