diff --git a/docs/source/pythonapi/deplete.rst b/docs/source/pythonapi/deplete.rst index 27f3efe39da..f74c4524a35 100644 --- a/docs/source/pythonapi/deplete.rst +++ b/docs/source/pythonapi/deplete.rst @@ -112,6 +112,16 @@ for a depletion chain: FissionYieldDistribution FissionYield +The :class:`Chain` class uses information from the following module variable: + +.. data:: chain.REACTIONS + + Dictionary that maps transmutation reaction names to information needed when + a chain is being generated: MT values, the change in atomic/mass numbers + resulting from the reaction, and what secondaries are produced. + + :type: dict + The following classes are used during a depletion simulation and store auxiliary data, such as number densities and reaction rates for each material. diff --git a/docs/source/usersguide/tallies.rst b/docs/source/usersguide/tallies.rst index 69e8506d9d0..da2c5f26d54 100644 --- a/docs/source/usersguide/tallies.rst +++ b/docs/source/usersguide/tallies.rst @@ -146,7 +146,7 @@ The following tables show all valid scores: +----------------------+---------------------------------------------------+ |(n,nt) |(n,nt) reaction rate. | +----------------------+---------------------------------------------------+ - |(n,nHe-3) |(n,n\ :sup:`3`\ He) reaction rate. | + |(n,n3He) |(n,n\ :sup:`3`\ He) reaction rate. | +----------------------+---------------------------------------------------+ |(n,nd2a) |(n,nd2\ :math:`\alpha`\ ) reaction rate. | +----------------------+---------------------------------------------------+ diff --git a/openmc/data/reaction.py b/openmc/data/reaction.py index 6f12a2976fe..9360d052897 100644 --- a/openmc/data/reaction.py +++ b/openmc/data/reaction.py @@ -30,7 +30,7 @@ 18: '(n,fission)', 19: '(n,f)', 20: '(n,nf)', 21: '(n,2nf)', 22: '(n,na)', 23: '(n,n3a)', 24: '(n,2na)', 25: '(n,3na)', 27: '(n,absorption)', 28: '(n,np)', 29: '(n,n2a)', - 30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,nHe-3)', + 30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,n3He)', 35: '(n,nd2a)', 36: '(n,nt2a)', 37: '(n,4n)', 38: '(n,3nf)', 41: '(n,2np)', 42: '(n,3np)', 44: '(n,n2p)', 45: '(n,npa)', 91: '(n,nc)', 101: '(n,disappear)', 102: '(n,gamma)', @@ -45,7 +45,7 @@ 170: '(n,5nd)', 171: '(n,6nd)', 172: '(n,3nt)', 173: '(n,4nt)', 174: '(n,5nt)', 175: '(n,6nt)', 176: '(n,2n3He)', 177: '(n,3n3He)', 178: '(n,4n3He)', 179: '(n,3n2p)', - 180: '(n,3n3a)', 181: '(n,3npa)', 182: '(n,dt)', + 180: '(n,3n2a)', 181: '(n,3npa)', 182: '(n,dt)', 183: '(n,npd)', 184: '(n,npt)', 185: '(n,ndt)', 186: '(n,np3He)', 187: '(n,nd3He)', 188: '(n,nt3He)', 189: '(n,nta)', 190: '(n,2n2p)', 191: '(n,p3He)', diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 040a28cbfc1..8293273d475 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -8,7 +8,7 @@ from itertools import chain import math import re -from collections import OrderedDict, defaultdict +from collections import OrderedDict, defaultdict, namedtuple from collections.abc import Mapping, Iterable from numbers import Real, Integral from warnings import warn @@ -33,19 +33,98 @@ from .nuclide import Nuclide, DecayTuple, ReactionTuple -# tuple of (reaction name, possible MT values, (dA, dZ)) where dA is the change -# in the mass number and dZ is the change in the atomic number -_REACTIONS = [ - ('(n,2n)', set(chain([16], range(875, 892))), (-1, 0)), - ('(n,3n)', {17}, (-2, 0)), - ('(n,4n)', {37}, (-3, 0)), - ('(n,gamma)', {102}, (1, 0)), - ('(n,p)', set(chain([103], range(600, 650))), (0, -1)), - ('(n,a)', set(chain([107], range(800, 850))), (-3, -2)) -] - +# tuple of (possible MT values, (dA, dZ), secondaries) where dA is the change in +# the mass number and dZ is the change in the atomic number +ReactionInfo = namedtuple('ReactionInfo', ('mts', 'dadz', 'secondaries')) + +REACTIONS = { + '(n,2nd)': ReactionInfo({11}, (-3, -1), ('H2',)), + '(n,2n)': ReactionInfo(set(chain([16], range(875, 892))), (-1, 0), ()), + '(n,3n)': ReactionInfo({17}, (-2, 0), ()), + '(n,na)': ReactionInfo({22}, (-4, -2), ('He4',)), + '(n,n3a)': ReactionInfo({23}, (-12, -6), ('He4', 'He4', 'He4')), + '(n,2na)': ReactionInfo({24}, (-5, -2), ('He4',)), + '(n,3na)': ReactionInfo({25}, (-6, -2), ('He4',)), + '(n,np)': ReactionInfo({28}, (-1, -1), ('H1',)), + '(n,n2a)': ReactionInfo({29}, (-8, -4), ('He4', 'He4')), + '(n,2n2a)': ReactionInfo({30}, (-9, -4), ('He4', 'He4')), + '(n,nd)': ReactionInfo({32}, (-2, -1), ('H2',)), + '(n,nt)': ReactionInfo({33}, (-3, -1), ('H3',)), + '(n,n3He)': ReactionInfo({34}, (-3, -2), ('He3',)), + '(n,nd2a)': ReactionInfo({35}, (-10, -5), ('H2', 'He4', 'He4')), + '(n,nt2a)': ReactionInfo({36}, (-11, -5), ('H3', 'He4', 'He4')), + '(n,4n)': ReactionInfo({37}, (-3, 0), ()), + '(n,2np)': ReactionInfo({41}, (-2, -1), ('H1',)), + '(n,3np)': ReactionInfo({42}, (-3, -1), ('H1',)), + '(n,n2p)': ReactionInfo({44}, (-2, -2), ('H1', 'H1')), + '(n,npa)': ReactionInfo({45}, (-5, -3), ('H1', 'He4')), + '(n,gamma)': ReactionInfo({102}, (1, 0), ()), + '(n,p)': ReactionInfo(set(chain([103], range(600, 650))), (0, -1), ('H1',)), + '(n,d)': ReactionInfo(set(chain([104], range(650, 700))), (-1, -1), ('H2',)), + '(n,t)': ReactionInfo(set(chain([105], range(700, 750))), (-2, -1), ('H3',)), + '(n,3He)': ReactionInfo(set(chain([106], range(750, 800))), (-2, -2), ('He3',)), + '(n,a)': ReactionInfo(set(chain([107], range(800, 850))), (-3, -2), ('He4',)), + '(n,2a)': ReactionInfo({108}, (-7, -4), ('He4', 'He4')), + '(n,3a)': ReactionInfo({109}, (-11, -6), ('He4', 'He4', 'He4')), + '(n,2p)': ReactionInfo({111}, (-1, -2), ('H1', 'H1')), + '(n,pa)': ReactionInfo({112}, (-4, -3), ('H1', 'He4')), + '(n,t2a)': ReactionInfo({113}, (-10, -5), ('H3', 'He4', 'He4')), + '(n,d2a)': ReactionInfo({114}, (-9, -5), ('H2', 'He4', 'He4')), + '(n,pd)': ReactionInfo({115}, (-2, -2), ('H1', 'H2')), + '(n,pt)': ReactionInfo({116}, (-3, -2), ('H1', 'H3')), + '(n,da)': ReactionInfo({117}, (-5, -3), ('H2', 'He4')), + '(n,5n)': ReactionInfo({152}, (-4, 0), ()), + '(n,6n)': ReactionInfo({153}, (-5, 0), ()), + '(n,2nt)': ReactionInfo({154}, (-4, -1), ('H3',)), + '(n,ta)': ReactionInfo({155}, (-6, -3), ('H3', 'He4')), + '(n,4np)': ReactionInfo({156}, (-4, -1), ('H1',)), + '(n,3nd)': ReactionInfo({157}, (-4, -1), ('H2',)), + '(n,nda)': ReactionInfo({158}, (-6, -3), ('H2', 'He4')), + '(n,2npa)': ReactionInfo({159}, (-6, -3), ('H1', 'He4')), + '(n,7n)': ReactionInfo({160}, (-6, 0), ()), + '(n,8n)': ReactionInfo({161}, (-7, 0), ()), + '(n,5np)': ReactionInfo({162}, (-5, -1), ('H1',)), + '(n,6np)': ReactionInfo({163}, (-6, -1), ('H1',)), + '(n,7np)': ReactionInfo({164}, (-7, -1), ('H1',)), + '(n,4na)': ReactionInfo({165}, (-7, -2), ('He4',)), + '(n,5na)': ReactionInfo({166}, (-8, -2), ('He4',)), + '(n,6na)': ReactionInfo({167}, (-9, -2), ('He4',)), + '(n,7na)': ReactionInfo({168}, (-10, -2), ('He4',)), + '(n,4nd)': ReactionInfo({169}, (-5, -1), ('H2',)), + '(n,5nd)': ReactionInfo({170}, (-6, -1), ('H2',)), + '(n,6nd)': ReactionInfo({171}, (-7, -1), ('H2',)), + '(n,3nt)': ReactionInfo({172}, (-5, -1), ('H3',)), + '(n,4nt)': ReactionInfo({173}, (-6, -1), ('H3',)), + '(n,5nt)': ReactionInfo({174}, (-7, -1), ('H3',)), + '(n,6nt)': ReactionInfo({175}, (-8, -1), ('H3',)), + '(n,2n3He)': ReactionInfo({176}, (-4, -2), ('He3',)), + '(n,3n3He)': ReactionInfo({177}, (-5, -2), ('He3',)), + '(n,4n3He)': ReactionInfo({178}, (-6, -2), ('He3',)), + '(n,3n2p)': ReactionInfo({179}, (-4, -2), ('H1', 'H1')), + '(n,3n2a)': ReactionInfo({180}, (-10, -4), ('He4', 'He4')), + '(n,3npa)': ReactionInfo({181}, (-7, -3), ('H1', 'He4')), + '(n,dt)': ReactionInfo({182}, (-4, -2), ('H2', 'H3')), + '(n,npd)': ReactionInfo({183}, (-3, -2), ('H1', 'H2')), + '(n,npt)': ReactionInfo({184}, (-4, -2), ('H1', 'H3')), + '(n,ndt)': ReactionInfo({185}, (-5, -2), ('H2', 'H3')), + '(n,np3He)': ReactionInfo({186}, (-4, -3), ('H1', 'He3')), + '(n,nd3He)': ReactionInfo({187}, (-5, -3), ('H2', 'He3')), + '(n,nt3He)': ReactionInfo({188}, (-6, -3), ('H3', 'He3')), + '(n,nta)': ReactionInfo({189}, (-7, -3), ('H3', 'He4')), + '(n,2n2p)': ReactionInfo({190}, (-3, -2), ('H1', 'H1')), + '(n,p3He)': ReactionInfo({191}, (-4, -3), ('H1', 'He3')), + '(n,d3He)': ReactionInfo({192}, (-5, -3), ('H2', 'He3')), + '(n,3Hea)': ReactionInfo({193}, (-6, -4), ('He3', 'He4')), + '(n,4n2p)': ReactionInfo({194}, (-5, -2), ('H1', 'H1')), + '(n,4n2a)': ReactionInfo({195}, (-11, -4), ('He4', 'He4')), + '(n,4npa)': ReactionInfo({196}, (-8, -3), ('H1', 'He4')), + '(n,3p)': ReactionInfo({197}, (-2, -3), ('H1', 'H1', 'H1')), + '(n,n3p)': ReactionInfo({198}, (-3, -3), ('H1', 'H1', 'H1')), + '(n,3n2pa)': ReactionInfo({199}, (-8, -4), ('H1', 'H1', 'He4')), + '(n,5n2p)': ReactionInfo({200}, (-6, -2), ('H1', 'H1')), +} -__all__ = ["Chain"] +__all__ = ["Chain", "REACTIONS"] def replace_missing(product, decay_data): @@ -158,40 +237,6 @@ def replace_missing_fpy(actinide, fpy_data, decay_data): return 'U235' -_SECONDARY_PARTICLES = { - '(n,p)': ['H1'], - '(n,d)': ['H2'], - '(n,t)': ['H3'], - '(n,3He)': ['He3'], - '(n,a)': ['He4'], - '(n,2nd)': ['H2'], - '(n,na)': ['He4'], - '(n,3na)': ['He4'], - '(n,n3a)': ['He4'] * 3, - '(n,2na)': ['He4'], - '(n,np)': ['H1'], - '(n,n2a)': ['He4'] * 2, - '(n,2n2a)': ['He4'] * 2, - '(n,nd)': ['H2'], - '(n,nt)': ['H3'], - '(n,nHe-3)': ['He3'], - '(n,nd2a)': ['H2', 'He4'], - '(n,nt2a)': ['H3', 'He4', 'He4'], - '(n,2np)': ['H1'], - '(n,3np)': ['H1'], - '(n,n2p)': ['H1'] * 2, - '(n,2a)': ['He4'] * 2, - '(n,3a)': ['He4'] * 3, - '(n,2p)': ['H1'] * 2, - '(n,pa)': ['H1', 'He4'], - '(n,t2a)': ['H3', 'He4', 'He4'], - '(n,d2a)': ['H2', 'He4', 'He4'], - '(n,pd)': ['H1', 'H2'], - '(n,pt)': ['H1', 'H3'], - '(n,da)': ['H2', 'He4'] -} - - class Chain: """Full representation of a depletion chain. @@ -240,7 +285,10 @@ def __len__(self): return len(self.nuclides) @classmethod - def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): + def from_endf(cls, decay_files, fpy_files, neutron_files, + reactions=('(n,2n)', '(n,3n)', '(n,4n)', '(n,gamma)', '(n,p)', '(n,a)'), + progress=True + ): """Create a depletion chain from ENDF files. String arguments in ``decay_files``, ``fpy_files``, and @@ -256,6 +304,11 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): List of ENDF neutron-induced fission product yield sub-library files neutron_files : list of str or openmc.data.endf.Evaluation List of ENDF neutron reaction sub-library files + reactions : iterable of str, optional + Transmutation reactions to include in the depletion chain, e.g., + `["(n,2n)", "(n,gamma)"]`. Note that fission is always included if + it is present. A complete listing of transmutation reactions can be + found in :data:`openmc.deplete.chain.REACTIONS`. progress : bool, optional Flag to print status messages during processing. Does not effect warning messages @@ -275,7 +328,7 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): 3. Copy the yields of U235 if the previous two checks fail """ - chain = cls() + transmutation_reactions = reactions # Create dictionary mapping target to filename if progress: @@ -317,6 +370,7 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): missing_fpy = [] missing_fp = [] + chain = cls() for idx, parent in enumerate(sorted(decay_data, key=openmc.data.zam)): data = decay_data[parent] @@ -352,7 +406,8 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): fissionable = False if parent in reactions: reactions_available = set(reactions[parent].keys()) - for name, mts, changes in _REACTIONS: + for name in transmutation_reactions: + mts, changes, _ = REACTIONS[name] if mts & reactions_available: delta_A, delta_Z = changes A = data.nuclide['mass_number'] + delta_A @@ -363,7 +418,9 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True): chain.reactions.append(name) if daughter not in decay_data: - missing_rx_product.append((parent, name, daughter)) + daughter = replace_missing(daughter, decay_data) + if daughter is None: + missing_rx_product.append((parent, name, daughter)) # Store Q value for mt in sorted(mts): @@ -600,7 +657,7 @@ def form_matrix(self, rates, fission_yields=None): # Determine light nuclide production, e.g., (n,d) should # produce H2 - light_nucs = _SECONDARY_PARTICLES.get(r_type, []) + light_nucs = REACTIONS[r_type].secondaries for light_nuc in light_nucs: k = self.nuclide_dict.get(light_nuc) if k is not None: @@ -714,7 +771,7 @@ def set_branch_ratios(self, branch_ratios, reaction="(n,gamma)", bad_sums = {} # Secondary products, like alpha particles, should not be modified - secondary = _SECONDARY_PARTICLES.get(reaction, []) + secondary = REACTIONS[reaction].secondaries # Check for validity before manipulation @@ -1039,7 +1096,10 @@ def _follow(self, isotopes, level): continue # Figure out if this reaction produces light nuclides - secondaries = _SECONDARY_PARTICLES.get(rxn.type, []) + if rxn.type in REACTIONS: + secondaries = REACTIONS[rxn.type].secondaries + else: + secondaries = [] # Only include secondaries if they are present in original chain secondaries = [x for x in secondaries if x in self] diff --git a/src/reaction.cpp b/src/reaction.cpp index b3559b10c6e..3b80aa10dd0 100644 --- a/src/reaction.cpp +++ b/src/reaction.cpp @@ -124,7 +124,7 @@ const std::unordered_map REACTION_NAME_MAP { {N_2N2A, "(n,2n2a)"}, {N_ND, "(n,nd)"}, {N_NT, "(n,nt)"}, - {N_N3HE, "(n,nHe-3)"}, + {N_N3HE, "(n,n3He)"}, {N_ND2A, "(n,nd2a)"}, {N_NT2A, "(n,nt2a)"}, {N_4N, "(n,4n)"}, diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index c025755d104..ecdf926139e 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -154,7 +154,7 @@ score_str_to_int(std::string score_str) return N_ND; if (score_str == "(n,nt)") return N_NT; - if (score_str == "(n,nHe-3)") + if (score_str == "(n,n3He)") return N_N3HE; if (score_str == "(n,nd2a)") return N_ND2A;