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Address #967 comments

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Sterling Harper 2018-02-11 18:39:06 -05:00
parent e0d6640c4f
commit d34bdf9b98
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2
docs/source/pythonapi/model.rst
View file

@ -10,9 +10,9 @@ Convenience Functions
:nosignatures:
:template: myfunction.rst
openmc.model.borated_water
openmc.model.get_hexagonal_prism
openmc.model.get_rectangular_prism
openmc.model.make_borated_water
openmc.model.subdivide
TRISO Fuel Modeling

65
openmc/data/data.py
View file

@ -251,19 +251,19 @@ def water_density(temperature, pressure=0.1013):
warn("Results are not valid for temperatures above 623.15 K.")
# IAPWS region 4 parameters
_n4 = [0.11670521452767e4, -0.72421316703206e6, -0.17073846940092e2,
0.12020824702470e5, -0.32325550322333e7, 0.14915108613530e2,
-0.48232657361591e4, 0.40511340542057e6, -0.23855557567849,
0.65017534844798e3]
n4 = [0.11670521452767e4, -0.72421316703206e6, -0.17073846940092e2,
0.12020824702470e5, -0.32325550322333e7, 0.14915108613530e2,
-0.48232657361591e4, 0.40511340542057e6, -0.23855557567849,
0.65017534844798e3]
# Compute the saturation temperature at the given pressure.
beta = pressure**(0.25)
E = beta**2 + _n4[2] * beta + _n4[5]
F = _n4[0] * beta**2 + _n4[3] * beta + _n4[6]
G = _n4[1] * beta**2 + _n4[4] * beta + _n4[7]
E = beta**2 + n4[2] * beta + n4[5]
F = n4[0] * beta**2 + n4[3] * beta + n4[6]
G = n4[1] * beta**2 + n4[4] * beta + n4[7]
D = 2.0 * G / (-F - sqrt(F**2 - 4 * E * G))
T_sat = 0.5 * (_n4[9] + D
- sqrt((_n4[9] + D)**2 - 4.0 * (_n4[8] + _n4[9] * D)))
T_sat = 0.5 * (n4[9] + D
- sqrt((n4[9] + D)**2 - 4.0 * (n4[8] + n4[9] * D)))
# Make sure we aren't above saturation. (Relax this bound by .2 degrees
# for deg C to K conversions.)
@ -273,38 +273,37 @@ def water_density(temperature, pressure=0.1013):
# IAPWS region 1 parameters
R_GAS_CONSTANT = 0.461526 # kJ / kg / K
_ref_p = 16.53 # MPa
_ref_T = 1386 # K
_n1f = [0.14632971213167, -0.84548187169114, -0.37563603672040e1,
0.33855169168385e1, -0.95791963387872, 0.15772038513228,
-0.16616417199501e-1, 0.81214629983568e-3, 0.28319080123804e-3,
-0.60706301565874e-3, -0.18990068218419e-1, -0.32529748770505e-1,
-0.21841717175414e-1, -0.52838357969930e-4, -0.47184321073267e-3,
-0.30001780793026e-3, 0.47661393906987e-4, -0.44141845330846e-5,
-0.72694996297594e-15, -0.31679644845054e-4, -0.28270797985312e-5,
-0.85205128120103e-9, -0.22425281908000e-5, -0.65171222895601e-6,
-0.14341729937924e-12, -0.40516996860117e-6, -0.12734301741641e-8,
-0.17424871230634e-9, -0.68762131295531e-18, 0.14478307828521e-19,
0.26335781662795e-22, -0.11947622640071e-22, 0.18228094581404e-23,
-0.93537087292458e-25]
_I1f = [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 4,
4, 4, 5, 8, 8, 21, 23, 29, 30, 31, 32]
_J1f = [-2, -1, 0, 1, 2, 3, 4, 5, -9, -7, -1, 0, 1, 3, -3, 0, 1, 3, 17, -4,
0, 6, -5, -2, 10, -8, -11, -6, -29, -31, -38, -39, -40, -41]
ref_p = 16.53 # MPa
ref_T = 1386 # K
n1f = [0.14632971213167, -0.84548187169114, -0.37563603672040e1,
0.33855169168385e1, -0.95791963387872, 0.15772038513228,
-0.16616417199501e-1, 0.81214629983568e-3, 0.28319080123804e-3,
-0.60706301565874e-3, -0.18990068218419e-1, -0.32529748770505e-1,
-0.21841717175414e-1, -0.52838357969930e-4, -0.47184321073267e-3,
-0.30001780793026e-3, 0.47661393906987e-4, -0.44141845330846e-5,
-0.72694996297594e-15, -0.31679644845054e-4, -0.28270797985312e-5,
-0.85205128120103e-9, -0.22425281908000e-5, -0.65171222895601e-6,
-0.14341729937924e-12, -0.40516996860117e-6, -0.12734301741641e-8,
-0.17424871230634e-9, -0.68762131295531e-18, 0.14478307828521e-19,
0.26335781662795e-22, -0.11947622640071e-22, 0.18228094581404e-23,
-0.93537087292458e-25]
I1f = [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 4,
4, 4, 5, 8, 8, 21, 23, 29, 30, 31, 32]
J1f = [-2, -1, 0, 1, 2, 3, 4, 5, -9, -7, -1, 0, 1, 3, -3, 0, 1, 3, 17, -4,
0, 6, -5, -2, 10, -8, -11, -6, -29, -31, -38, -39, -40, -41]
# Nondimensionalize the pressure and temperature.
pi = pressure / _ref_p
tau = _ref_T / temperature
pi = pressure / ref_p
tau = ref_T / temperature
# Compute the derivative of gamma (dimensionless Gibbs free energy) with
# respect to pi.
gamma1_pi = 0.0
for i in range(34):
gamma1_pi -= (_n1f[i] * _I1f[i] * (7.1 - pi)**(_I1f[i] - 1)
* (tau - 1.222)**_J1f[i])
for n, I, J in zip(n1f, I1f, J1f):
gamma1_pi -= n * I * (7.1 - pi)**(I - 1) * (tau - 1.222)**J
# Compute the leading coefficient. This sets the units at
# 1 [MPa] * [kg K / kJ] / [1 / K]
# 1 [MPa] * [kg K / kJ] * [1 / K]
# = 1e6 [N / m^2] * 1e-3 [kg K / N / m] * [1 / K]
# = 1e3 [kg / m^3]
# = 1 [g / cm^3]

186
openmc/model/funcs.py
View file

@ -8,6 +8,98 @@ from openmc.checkvalue import check_type, check_value
import openmc.data
def 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 stoichiometric 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 : {'K', 'C', 'F'}
The units used for the `temperature` argument.
press_unit : {'MPa', 'psi'}
The units used for the `pressure` argument.
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 get_rectangular_prism(width, height, axis='z', origin=(0., 0.),
boundary_type='transmission', corner_radius=0.):
"""Get an infinite rectangular prism from four planar surfaces.
@ -253,100 +345,6 @@ 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.

8
tests/unit_tests/test_material.py
View file

@ -143,7 +143,7 @@ def test_materials(run_in_tmpdir):
def test_borated_water():
# Test against reference values from the BEAVRS benchmark.
m = openmc.model.make_borated_water(975, 566.5, 15.51, material_id=50)
m = openmc.model.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'
@ -155,13 +155,13 @@ def test_borated_water():
assert m.id == 50
# Test the Celsius conversion.
m = openmc.model.make_borated_water(975, 293.35, 15.51, 'C')
m = openmc.model.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')
m = openmc.model.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)
m = openmc.model.borated_water(975, 566.5, 15.51, density=0.9)
assert m.density == pytest.approx(0.9, 1e-3)