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Change boric_acid to borated_water; add more units

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This commit is contained in:
Sterling Harper 2018-02-11 15:01:51 -05:00
parent a06190ee40
commit 9c53c085d6
4 changed files with 110 additions and 78 deletions
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7
openmc/data/data.py
View file

@ -216,10 +216,9 @@ def water_density(temperature, pressure=0.1013):
The density is calculated from a polynomial fit using equations and values
from the 2012 version of the IAPWS-IF97 formulation. Only the equations
for region 1 are implemented here.
Results are invalid for water vapor; pressures above 100 [MPa]; and
temperatures below 273.15 [K], above 623.15 [K], or above saturation.
for region 1 are implemented here. Region 1 is limited to liquid water
below 100 [MPa] with a temperature above 273.15 [K], below 623.15 [K], and
below saturation.
Reference: International Association for the Properties of Water and Steam,
"Revised Release on the IAPWS Industrial Formulation 1997 for the

70
openmc/material.py
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@ -973,73 +973,3 @@ class Materials(cv.CheckedList):
# Write the XML Tree to the materials.xml file
tree = ET.ElementTree(root_element)
tree.write(path, xml_declaration=True, encoding='utf-8')
def make_boric_acid(boron_ppm, temperature=293., pressure=0.1013, density=None,
**kwargs):
"""Return a Material with the composition of boric acid.
The water density can either be given directly, or it can be determined from
a temperature and pressure.
Parameters
----------
boron_ppm : float
The weight fraction in parts-per-million of elemental boron in the acid.
temperature : float
Water temperature in [K] used to compute water density.
pressure : float
Water pressure in [MPa] used to compute water density.
density : float
Water density in [g / cm^3]. If specified, this value overrides the
temperature and pressure arguments.
**kwargs
All keyword arguments are passed to the created Material object.
Returns
-------
openmc.Material
"""
# Set the density of water, either from an explicitly given density or from
# temperature and pressure.
if density is not None:
water_density = density
else:
water_density = openmc.data.water_density(temperature, pressure)
# Compute the density of the boric acid.
acid_density = water_density / (1 - boron_ppm * 1e-6)
# Compute the molar mass of pure water.
hydrogen = openmc.Element('H')
oxygen = openmc.Element('O')
M_H2O = 0.0
for iso_name, frac, junk in hydrogen.expand(2.0, 'ao'):
M_H2O += frac * openmc.data.atomic_mass(iso_name)
for iso_name, frac, junk in oxygen.expand(1.0, 'ao'):
M_H2O += frac * openmc.data.atomic_mass(iso_name)
# Compute the molar mass of boron.
boron = openmc.Element('B')
M_B = 0.0
for iso_name, frac, junk in boron.expand(1.0, 'ao'):
M_B += frac * openmc.data.atomic_mass(iso_name)
# Compute the number fractions of each element.
frac_H2O = (1 - boron_ppm * 1e-6) / M_H2O
frac_H = 2 * frac_H2O
frac_O = frac_H2O
frac_B = boron_ppm * 1e-6 / M_B
# Build the material.
if density is None:
out = openmc.Material(temperature=temperature, **kwargs)
else:
out = openmc.Material(**kwargs)
out.add_element('H', frac_H, 'ao')
out.add_element('O', frac_O, 'ao')
out.add_element('B', frac_B, 'ao')
out.set_density('g/cc', acid_density)
out.add_s_alpha_beta('c_H_in_H2O')
return out

95
openmc/model/funcs.py
View file

@ -5,6 +5,7 @@ from numbers import Real
from openmc import XPlane, YPlane, Plane, ZCylinder
from openmc.checkvalue import check_type, check_value
import openmc.data
def get_rectangular_prism(width, height, axis='z', origin=(0., 0.),
@ -252,6 +253,100 @@ def get_hexagonal_prism(edge_length=1., orientation='y', origin=(0., 0.),
return prism
def make_borated_water(boron_ppm, temperature=293., pressure=0.1013,
temp_unit='K', press_unit='MPa', density=None, **kwargs):
"""Return a Material with the composition of boron dissolved in water.
The water density can be determined from a temperature and pressure, or it
can be set directly.
The concentration of boron has no effect on the stoichometric ratio of H
and O---they are fixed at 2-1.
Parameters
----------
boron_ppm : float
The weight fraction in parts-per-million of elemental boron in the
water.
temperature : float
Temperature in [K] used to compute water density.
pressure : float
Pressure in [MPa] used to compute water density.
temp_unit : str
The units used for the `temperature` argument. Valid units are 'K',
'C', and 'F'.
press_unit : str
The units used for the `pressure` argument. Valid units are 'MPa' and
'psi'.
density : float
Water density in [g / cm^3]. If specified, this value overrides the
temperature and pressure arguments.
**kwargs
All keyword arguments are passed to the created Material object.
Returns
-------
openmc.Material
"""
# Perform any necessary unit conversions.
check_value('temperature unit', temp_unit, ('K', 'C', 'F'))
if temp_unit == 'K':
T = temperature
elif temp_unit == 'C':
T = temperature + 273.15
elif temp_unit == 'F':
T = (temperature + 459.67) * 5.0 / 9.0
check_value('pressure unit', press_unit, ('MPa', 'psi'))
if press_unit == 'MPa':
P = pressure
elif press_unit == 'psi':
P = pressure * 0.006895
# Set the density of water, either from an explicitly given density or from
# temperature and pressure.
if density is not None:
water_density = density
else:
water_density = openmc.data.water_density(T, P)
# Compute the density of the solution.
solution_density = water_density / (1 - boron_ppm * 1e-6)
# Compute the molar mass of pure water.
hydrogen = openmc.Element('H')
oxygen = openmc.Element('O')
M_H2O = 0.0
for iso_name, frac, junk in hydrogen.expand(2.0, 'ao'):
M_H2O += frac * openmc.data.atomic_mass(iso_name)
for iso_name, frac, junk in oxygen.expand(1.0, 'ao'):
M_H2O += frac * openmc.data.atomic_mass(iso_name)
# Compute the molar mass of boron.
boron = openmc.Element('B')
M_B = 0.0
for iso_name, frac, junk in boron.expand(1.0, 'ao'):
M_B += frac * openmc.data.atomic_mass(iso_name)
# Compute the number fractions of each element.
frac_H2O = (1 - boron_ppm * 1e-6) / M_H2O
frac_H = 2 * frac_H2O
frac_O = frac_H2O
frac_B = boron_ppm * 1e-6 / M_B
# Build the material.
if density is None:
out = openmc.Material(temperature=T, **kwargs)
else:
out = openmc.Material(**kwargs)
out.add_element('H', frac_H, 'ao')
out.add_element('O', frac_O, 'ao')
out.add_element('B', frac_B, 'ao')
out.set_density('g/cc', solution_density)
out.add_s_alpha_beta('c_H_in_H2O')
return out
def subdivide(surfaces):
"""Create regions separated by a series of surfaces.

16
tests/unit_tests/test_material.py
View file

@ -141,9 +141,9 @@ def test_materials(run_in_tmpdir):
mats.export_to_xml()
def test_boric_acid():
def test_borated_water():
# Test against reference values from the BEAVRS benchmark.
m = openmc.make_boric_acid(975, 566.5, 15.51, material_id=50)
m = openmc.model.make_borated_water(975, 566.5, 15.51, material_id=50)
assert m.density == pytest.approx(0.7405, 1e-3)
assert m.temperature == pytest.approx(566.5)
assert m._sab[0][0] == 'c_H_in_H2O'
@ -154,6 +154,14 @@ def test_boric_acid():
assert nuc_dens[nuclide][1] == pytest.approx(ref_dens[nuclide], 1e-2)
assert m.id == 50
# Make sure the density override works
m = openmc.make_boric_acid(975, 566.5, 15.51, 0.9)
# Test the Celsius conversion.
m = openmc.model.make_borated_water(975, 293.35, 15.51, 'C')
assert m.density == pytest.approx(0.7405, 1e-3)
# Test Fahrenheit and psi conversions.
m = openmc.model.make_borated_water(975, 560.0, 2250.0, 'F', 'psi')
assert m.density == pytest.approx(0.7405, 1e-3)
# Test the density override
m = openmc.model.make_borated_water(975, 566.5, 15.51, density=0.9)
assert m.density == pytest.approx(0.9, 1e-3)