From e030b748360c833f63fe38a760f89b3ce03e396e Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 8 Jun 2022 17:28:33 +0100 Subject: [PATCH 01/12] add get_activity --- openmc/data/data.py | 3565 +++++++++++++++++++++++++++++++++++++++++++ openmc/material.py | 16 + 2 files changed, 3581 insertions(+) diff --git a/openmc/data/data.py b/openmc/data/data.py index a1d0ee1dc..48a98dedd 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -177,6 +177,3571 @@ ATOMIC_SYMBOL = {0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 118: 'Og'} ATOMIC_NUMBER = {value: key for key, value in ATOMIC_SYMBOL.items()} +# Half life values are from ENDF/B VII.1 and have units of seconds +HALF_LIFE = { + "H3": 388789600.0, + "H4": 9.90652e-23, + "H5": 7.99473e-23, + "H6": 2.84812e-22, + "H7": 2.3e-23, + "He5": 7.595e-22, + "He6": 0.8067, + "He7": 3.038e-21, + "He8": 0.1191, + "He9": 7e-21, + "He10": 1.519e-21, + "Li4": 7.55721e-23, + "Li5": 3.06868e-22, + "Li8": 0.838, + "Li9": 0.1783, + "Li10": 2e-21, + "Li11": 0.00859, + "Li12": 1e-08, + "Be5": 1e-09, + "Be6": 4.95326e-21, + "Be8": 8.18132e-17, + "Be10": 47652000000000.0, + "Be11": 13.81, + "Be12": 0.0213, + "Be13": 2.7e-21, + "Be14": 0.00435, + "Be15": 2e-07, + "Be16": 2e-07, + "B6": 1e-09, + "B7": 3.255e-22, + "B8": 0.77, + "B9": 8.43888e-19, + "B12": 0.0202, + "B13": 0.01736, + "B14": 0.0125, + "B15": 0.00993, + "B16": 1.9e-10, + "B17": 0.00508, + "B18": 2.6e-08, + "B19": 0.00292, + "C8": 1.9813e-21, + "C9": 0.1265, + "C10": 19.29, + "C11": 1223.1, + "C14": 179878000000.0, + "C15": 2.449, + "C16": 0.747, + "C17": 0.193, + "C18": 0.092, + "C19": 0.049, + "C20": 0.0145, + "C21": 3e-08, + "C22": 0.0062, + "N10": 2e-22, + "N11": 3.12742e-22, + "N12": 0.011, + "N13": 597.9, + "N16": 7.13, + "N17": 4.171, + "N18": 0.624, + "N19": 0.271, + "N20": 0.13, + "N21": 0.085, + "N22": 0.024, + "N23": 0.0145, + "N24": 5.2e-08, + "N25": 2.6e-07, + "O12": 1.13925e-21, + "O13": 0.00858, + "O14": 70.606, + "O15": 122.24, + "O19": 26.88, + "O20": 13.51, + "O21": 3.42, + "O22": 2.25, + "O23": 0.0905, + "O24": 0.065, + "O25": 5e-08, + "O26": 4e-08, + "O27": 2.6e-07, + "O28": 1e-07, + "F14": 5.0007e-22, + "F15": 4.557e-22, + "F16": 1.13925e-20, + "F17": 64.49, + "F18": 6586.2, + "F20": 11.163, + "F21": 4.158, + "F22": 4.23, + "F23": 2.23, + "F24": 0.39, + "F25": 0.05, + "F26": 0.0096, + "F27": 0.005, + "F28": 4e-08, + "F29": 0.0025, + "F30": 2.6e-07, + "F31": 2.5e-07, + "Ne16": 3.73524e-21, + "Ne17": 0.1092, + "Ne18": 1.672, + "Ne19": 17.22, + "Ne23": 37.24, + "Ne24": 202.8, + "Ne25": 0.602, + "Ne26": 0.197, + "Ne27": 0.032, + "Ne28": 0.0189, + "Ne29": 0.0148, + "Ne30": 0.0073, + "Ne31": 0.0034, + "Ne32": 0.0035, + "Ne33": 1.8e-07, + "Ne34": 6e-08, + "Na18": 1.3e-21, + "Na19": 4e-08, + "Na20": 0.4479, + "Na21": 22.49, + "Na22": 82134970.0, + "Na24": 53989.2, + "Na24_m1": 0.02018, + "Na25": 59.1, + "Na26": 1.077, + "Na27": 0.301, + "Na28": 0.0305, + "Na29": 0.0449, + "Na30": 0.048, + "Na31": 0.017, + "Na32": 0.0132, + "Na33": 0.008, + "Na34": 0.0055, + "Na35": 0.0015, + "Na36": 1.8e-07, + "Na37": 6e-08, + "Mg19": 4e-12, + "Mg20": 0.0908, + "Mg21": 0.122, + "Mg22": 3.8755, + "Mg23": 11.317, + "Mg27": 567.48, + "Mg28": 75294.0, + "Mg29": 1.3, + "Mg30": 0.335, + "Mg31": 0.232, + "Mg32": 0.086, + "Mg33": 0.0905, + "Mg34": 0.02, + "Mg35": 0.07, + "Mg36": 0.0039, + "Mg37": 2.6e-07, + "Mg38": 2.6e-07, + "Mg39": 1.8e-07, + "Mg40": 1.7e-07, + "Al21": 3.5e-08, + "Al22": 0.059, + "Al23": 0.47, + "Al24": 2.053, + "Al24_m1": 0.13, + "Al25": 7.183, + "Al26": 22626800000000.0, + "Al26_m1": 6.3452, + "Al28": 134.484, + "Al29": 393.6, + "Al30": 3.62, + "Al31": 0.644, + "Al32": 0.033, + "Al33": 0.0417, + "Al34": 0.042, + "Al35": 0.0386, + "Al36": 0.09, + "Al37": 0.0107, + "Al38": 0.0076, + "Al39": 7.6e-06, + "Al40": 2.6e-07, + "Al41": 2.6e-07, + "Al42": 1.7e-07, + "Si22": 0.029, + "Si23": 0.0423, + "Si24": 0.14, + "Si25": 0.22, + "Si26": 2.234, + "Si27": 4.16, + "Si31": 9438.0, + "Si32": 4828310000.0, + "Si33": 6.11, + "Si34": 2.77, + "Si35": 0.78, + "Si36": 0.45, + "Si37": 0.09, + "Si38": 1e-06, + "Si39": 0.0475, + "Si40": 0.033, + "Si41": 0.02, + "Si42": 0.0125, + "Si43": 6e-08, + "Si44": 3.6e-07, + "P24": 0.0074, + "P25": 3e-08, + "P26": 0.0437, + "P27": 0.26, + "P28": 0.2703, + "P29": 4.142, + "P30": 149.88, + "P32": 1232323.0, + "P33": 2189376.0, + "P34": 12.43, + "P35": 47.3, + "P36": 5.6, + "P37": 2.31, + "P38": 0.64, + "P39": 0.28, + "P40": 0.125, + "P41": 0.1, + "P42": 0.0485, + "P43": 0.0365, + "P44": 0.0185, + "P45": 2e-07, + "P46": 2e-07, + "S26": 0.01, + "S27": 0.0155, + "S28": 0.125, + "S29": 0.187, + "S30": 1.178, + "S31": 2.572, + "S35": 7560864.0, + "S37": 303.0, + "S38": 10218.0, + "S39": 11.5, + "S40": 8.8, + "S41": 1.99, + "S42": 1.013, + "S43": 0.28, + "S44": 0.1, + "S45": 0.068, + "S46": 0.05, + "S48": 2e-07, + "S49": 2e-07, + "Cl28": 0.0017, + "Cl29": 2e-08, + "Cl30": 3e-08, + "Cl31": 0.15, + "Cl32": 0.298, + "Cl33": 2.511, + "Cl34": 1.5264, + "Cl34_m1": 1920.0, + "Cl36": 9498840000000.0, + "Cl38": 2233.8, + "Cl38_m1": 0.715, + "Cl39": 3336.0, + "Cl40": 81.0, + "Cl41": 38.4, + "Cl42": 6.8, + "Cl43": 3.13, + "Cl44": 0.56, + "Cl45": 0.413, + "Cl46": 0.232, + "Cl47": 0.101, + "Cl48": 2e-07, + "Cl49": 1.7e-07, + "Cl50": 0.02, + "Cl51": 2e-07, + "Ar30": 2e-08, + "Ar31": 0.0151, + "Ar32": 0.098, + "Ar33": 0.173, + "Ar34": 0.8445, + "Ar35": 1.775, + "Ar37": 3027456.0, + "Ar39": 8488990000.0, + "Ar41": 6576.6, + "Ar42": 1038250000.0, + "Ar43": 322.2, + "Ar44": 712.2, + "Ar45": 21.48, + "Ar46": 8.4, + "Ar47": 1.23, + "Ar48": 0.475, + "Ar49": 0.17, + "Ar50": 0.085, + "Ar51": 2e-07, + "Ar52": 0.01, + "Ar53": 0.003, + "K32": 0.0033, + "K33": 2.5e-08, + "K34": 2.5e-08, + "K35": 0.178, + "K36": 0.342, + "K37": 1.226, + "K38": 458.16, + "K38_m1": 0.924, + "K40": 3.93839e16, + "K42": 44496.0, + "K43": 80280.0, + "K44": 1327.8, + "K45": 1068.6, + "K46": 105.0, + "K47": 17.5, + "K48": 6.8, + "K49": 1.26, + "K50": 0.472, + "K51": 0.365, + "K52": 0.105, + "K53": 0.03, + "K54": 0.01, + "K55": 0.003, + "Ca34": 3.5e-08, + "Ca35": 0.0257, + "Ca36": 0.102, + "Ca37": 0.1811, + "Ca38": 0.44, + "Ca39": 0.8596, + "Ca41": 3218880000000.0, + "Ca45": 14049500.0, + "Ca47": 391910.4, + "Ca48": 7.25824e26, + "Ca49": 523.08, + "Ca50": 13.9, + "Ca51": 10.0, + "Ca52": 4.6, + "Ca53": 0.09, + "Ca54": 0.086, + "Ca55": 0.022, + "Ca56": 0.01, + "Ca57": 0.005, + "Sc36": 0.0088, + "Sc37": 0.056, + "Sc38": 0.0423, + "Sc39": 3e-07, + "Sc40": 0.1823, + "Sc41": 0.5963, + "Sc42": 0.6808, + "Sc42_m1": 62.0, + "Sc43": 14007.6, + "Sc44": 14292.0, + "Sc44_m1": 210996.0, + "Sc45_m1": 0.318, + "Sc46": 7239456.0, + "Sc46_m1": 18.75, + "Sc47": 289370.9, + "Sc48": 157212.0, + "Sc49": 3430.8, + "Sc50": 102.5, + "Sc50_m1": 0.35, + "Sc51": 12.4, + "Sc52": 8.2, + "Sc53": 3.0, + "Sc54": 0.36, + "Sc55": 0.105, + "Sc56": 0.06, + "Sc57": 0.013, + "Sc58": 0.012, + "Sc59": 0.01, + "Sc60": 0.003, + "Ti38": 1.2e-07, + "Ti39": 0.032, + "Ti40": 0.0533, + "Ti41": 0.0804, + "Ti42": 0.199, + "Ti43": 0.509, + "Ti44": 1893460000.0, + "Ti45": 11088.0, + "Ti51": 345.6, + "Ti52": 102.0, + "Ti53": 32.7, + "Ti54": 1.5, + "Ti55": 1.3, + "Ti56": 0.2, + "Ti57": 0.06, + "Ti58": 0.059, + "Ti59": 0.03, + "Ti60": 0.022, + "Ti61": 3e-07, + "Ti62": 0.01, + "Ti63": 0.003, + "V40": 0.0077, + "V41": 0.0244, + "V42": 5.5e-08, + "V43": 0.8, + "V44": 0.111, + "V44_m1": 0.15, + "V45": 0.547, + "V46": 0.4225, + "V46_m1": 0.00102, + "V47": 1956.0, + "V48": 1380110.0, + "V49": 28512000.0, + "V50": 4.41806e24, + "V52": 224.58, + "V53": 92.58, + "V54": 49.8, + "V55": 6.54, + "V56": 0.216, + "V57": 0.35, + "V58": 0.185, + "V59": 0.075, + "V60": 0.068, + "V61": 0.047, + "V62": 1.5e-07, + "V63": 0.017, + "V64": 0.019, + "V65": 0.01, + "Cr42": 0.014, + "Cr43": 0.0216, + "Cr44": 0.0535, + "Cr45": 0.0609, + "Cr46": 0.26, + "Cr47": 0.5, + "Cr48": 77616.0, + "Cr49": 2538.0, + "Cr51": 2393366.0, + "Cr55": 209.82, + "Cr56": 356.4, + "Cr57": 21.1, + "Cr58": 7.0, + "Cr59": 0.46, + "Cr60": 0.49, + "Cr61": 0.27, + "Cr62": 0.19, + "Cr63": 0.129, + "Cr64": 0.043, + "Cr65": 0.027, + "Cr66": 0.01, + "Cr67": 0.05, + "Mn44": 1.05e-07, + "Mn45": 7e-08, + "Mn46": 0.0345, + "Mn47": 0.1, + "Mn48": 0.1581, + "Mn49": 0.382, + "Mn50": 0.28319, + "Mn50_m1": 105.0, + "Mn51": 2772.0, + "Mn52": 483062.4, + "Mn52_m1": 1266.0, + "Mn53": 116763000000000.0, + "Mn54": 26961120.0, + "Mn56": 9284.04, + "Mn57": 85.4, + "Mn58": 3.0, + "Mn58_m1": 65.4, + "Mn59": 4.59, + "Mn60": 51.0, + "Mn60_m1": 1.77, + "Mn61": 0.67, + "Mn62": 0.671, + "Mn62_m1": 0.092, + "Mn63": 0.29, + "Mn64": 0.09, + "Mn65": 0.092, + "Mn66": 0.064, + "Mn67": 0.047, + "Mn68": 0.028, + "Mn69": 0.014, + "Fe45": 0.00203, + "Fe46": 0.013, + "Fe47": 0.0219, + "Fe48": 0.044, + "Fe49": 0.0647, + "Fe50": 0.155, + "Fe51": 0.305, + "Fe52": 29790.0, + "Fe52_m1": 45.9, + "Fe53": 510.6, + "Fe53_m1": 152.4, + "Fe55": 86594050.0, + "Fe59": 3844368.0, + "Fe60": 47336400000000.0, + "Fe61": 358.8, + "Fe62": 68.0, + "Fe63": 6.1, + "Fe64": 2.0, + "Fe65": 0.81, + "Fe65_m1": 1.12, + "Fe66": 0.44, + "Fe67": 0.416, + "Fe68": 0.187, + "Fe69": 0.109, + "Fe70": 0.094, + "Fe71": 0.028, + "Fe72": 1.5e-07, + "Co49": 3.5e-08, + "Co50": 0.044, + "Co51": 2e-07, + "Co52": 0.115, + "Co53": 0.24, + "Co53_m1": 0.247, + "Co54": 0.19328, + "Co54_m1": 88.8, + "Co55": 63108.0, + "Co56": 6672931.0, + "Co57": 23478340.0, + "Co58": 6122304.0, + "Co58_m1": 32760.0, + "Co60": 166344200.0, + "Co60_m1": 628.02, + "Co61": 5940.0, + "Co62": 90.0, + "Co62_m1": 834.6, + "Co63": 27.4, + "Co64": 0.3, + "Co65": 1.16, + "Co66": 0.2, + "Co67": 0.425, + "Co68": 0.199, + "Co68_m1": 1.6, + "Co69": 0.22, + "Co70": 0.119, + "Co70_m1": 0.5, + "Co71": 0.079, + "Co72": 0.0599, + "Co73": 0.041, + "Co74": 0.03, + "Co75": 0.034, + "Ni48": 0.0021, + "Ni49": 0.0075, + "Ni50": 0.012, + "Ni51": 2e-07, + "Ni52": 0.038, + "Ni53": 0.045, + "Ni54": 0.104, + "Ni55": 0.2047, + "Ni56": 524880.0, + "Ni57": 128160.0, + "Ni59": 2398380000000.0, + "Ni63": 3193630000.0, + "Ni65": 9061.884, + "Ni66": 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232580000000.0, + "Am244": 36360.0, + "Am244_m1": 1560.0, + "Am245": 7380.0, + "Am246": 2340.0, + "Am246_m1": 1500.0, + "Am247": 1380.0, + "Am248": 600.0, + "Am249": 120.0, + "Cm233": 17.7, + "Cm234": 51.0, + "Cm235": 300.0, + "Cm236": 1900.0, + "Cm237": 1200.0, + "Cm238": 8640.0, + "Cm239": 10440.0, + "Cm240": 2332800.0, + "Cm241": 2833920.0, + "Cm242": 14078020.0, + "Cm243": 918326200.0, + "Cm244": 571508100.0, + "Cm244_m1": 5e-07, + "Cm245": 268240000000.0, + "Cm246": 150214000000.0, + "Cm247": 492299000000000.0, + "Cm248": 10982000000000.0, + "Cm249": 3849.0, + "Cm250": 261928000000.0, + "Cm251": 1008.0, + "Bk235": 20.0, + "Bk237": 60.0, + "Bk238": 144.0, + "Bk240": 288.0, + "Bk241": 276.0, + "Bk242": 420.0, + "Bk243": 16200.0, + "Bk244": 15660.0, + "Bk245": 426816.0, + "Bk246": 155520.0, + "Bk247": 43549500000.0, + "Bk248": 283824000.0, + "Bk248_m1": 85320.0, + "Bk249": 27648000.0, + "Bk250": 11563.2, + "Bk251": 3336.0, + "Bk253": 600.0, + "Bk254": 120.0, + "Cf237": 2.1, + "Cf238": 0.021, + "Cf239": 51.5, + "Cf240": 57.6, + "Cf241": 226.8, + "Cf242": 222.0, + "Cf243": 642.0, + "Cf244": 1164.0, + "Cf245": 2700.0, + "Cf246": 128520.0, + "Cf247": 11196.0, + "Cf248": 28814400.0, + "Cf249": 11076700000.0, + "Cf250": 412773400.0, + "Cf251": 28338700000.0, + "Cf252": 83468070.0, + "Cf253": 1538784.0, + "Cf254": 5227200.0, + "Cf255": 5100.0, + "Cf256": 738.0, + "Es240": 1.0, + "Es241": 8.5, + "Es242": 13.5, + "Es243": 21.0, + "Es244": 37.0, + "Es245": 66.0, + "Es246": 462.0, + "Es247": 273.0, + "Es247_m1": 54000000.0, + "Es248": 1620.0, + "Es249": 6132.0, + "Es250": 30960.0, + "Es250_m1": 7992.0, + "Es251": 118800.0, + "Es252": 40754880.0, + "Es253": 1768608.0, + "Es254": 23820480.0, + "Es254_m1": 141479.9, + "Es255": 3438720.0, + "Es256": 1524.0, + "Es256_m1": 27360.0, + "Es257": 665280.0, + "Es258": 180.0, + "Fm242": 0.0008, + "Fm243": 0.2, + "Fm244": 0.0033, + "Fm245": 4.2, + "Fm246": 1.1, + "Fm247": 29.0, + "Fm248": 36.0, + "Fm249": 156.0, + "Fm250": 1800.0, + "Fm250_m1": 1.8, + "Fm251": 19080.0, + "Fm252": 91404.0, + "Fm253": 259200.0, + "Fm254": 11664.0, + "Fm255": 72252.0, + "Fm256": 9456.0, + "Fm257": 8683200.0, + "Fm258": 0.00037, + "Fm259": 1.5, + "Fm260": 0.004, + "Md245": 0.0009, + "Md245_m1": 0.39, + "Md246": 0.9, + "Md247": 1.12, + "Md247_m1": 0.26, + "Md248": 7.0, + "Md249": 24.0, + "Md249_m1": 1.9, + "Md250": 27.5, + "Md251": 240.0, + "Md252": 138.0, + "Md253": 630.0, + "Md254": 1680.0, + "Md254_m1": 1680.0, + "Md255": 1620.0, + "Md256": 4620.0, + "Md257": 19872.0, + "Md258": 4449600.0, + "Md258_m1": 3420.0, + "Md259": 5760.0, + "Md260": 2747520.0, + "Md261": 2400.0, + "No250": 4.35e-06, + "No251": 0.8, + "No251_m1": 1.02, + "No252": 2.44, + "No253": 97.2, + "No254": 51.0, + "No254_m1": 0.28, + "No255": 186.0, + "No256": 2.91, + "No257": 25.0, + "No258": 0.0012, + "No259": 3480.0, + "No260": 0.106, + "No261": 160000.0, + "No262": 0.005, + "Lr251": 1.341, + "Lr252": 0.38, + "Lr253": 0.575, + "Lr253_m1": 1.535, + "Lr254": 13.0, + "Lr255": 22.0, + "Lr255_m1": 2.53, + "Lr256": 27.0, + "Lr257": 0.646, + "Lr258": 4.1, + "Lr259": 6.2, + "Lr260": 180.0, + "Lr261": 2340.0, + "Lr262": 14400.0, + "Lr263": 18000.0, + "Rf253": 5.15e-05, + "Rf254": 2.3e-05, + "Rf255": 1.68, + "Rf256": 0.0064, + "Rf257": 4.7, + "Rf257_m1": 3.9, + "Rf258": 0.012, + "Rf259": 3.2, + "Rf260": 0.021, + "Rf261": 65.0, + "Rf261_m1": 81.0, + "Rf262": 2.3, + "Rf263": 600.0, + "Rf264": 3600.0, + "Rf265": 1.0, + "Db255": 1.7, + "Db256": 1.7, + "Db257": 1.52, + "Db257_m1": 0.78, + "Db258": 4.0, + "Db258_m1": 20.0, + "Db259": 0.51, + "Db260": 1.52, + "Db261": 1.8, + "Db262": 35.0, + "Db263": 28.5, + "Db264": 180.0, + "Db265": 900.0, + "Sg258": 0.0032, + "Sg259": 0.555, + "Sg260": 0.0036, + "Sg261": 0.23, + "Sg262": 0.0079, + "Sg263": 1.0, + "Sg263_m1": 0.12, + "Sg264": 0.045, + "Sg265": 8.0, + "Sg266": 25.0, + "Sg269": 50.0, + "Bh260": 0.0003, + "Bh261": 0.013, + "Bh262": 0.102, + "Bh262_m1": 0.022, + "Bh263": 0.0002, + "Bh264": 0.66, + "Bh265": 1.1, + "Bh266": 5.4, + "Bh267": 21.0, + "Bh269": 50.0, + "Hs263": 0.00355, + "Hs264": 0.0008, + "Hs265": 0.00205, + "Hs265_m1": 0.0003, + "Hs266": 0.00265, + "Hs267": 0.0545, + "Hs268": 1.2, + "Hs269": 12.9, + "Hs273": 50.0, + "Mt265": 120.0, + "Mt266": 0.0018, + "Mt266_m1": 0.0017, + "Mt267": 0.01, + "Mt268": 0.0225, + "Mt269": 0.05, + "Mt270": 0.00605, + "Mt271": 5.0, + "Mt273": 20.0, + "Ds267": 2.8e-06, + "Ds268": 0.0001, + "Ds269": 0.000268, + "Ds270": 0.00015, + "Ds270_m1": 0.009, + "Ds271": 0.001705, + "Ds271_m1": 0.0865, + "Ds272": 1.0, + "Ds273": 0.000225, + "Ds279_m1": 0.19, + "Rg272": 0.0041, +} + + # Values here are from the Committee on Data for Science and Technology # (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). diff --git a/openmc/material.py b/openmc/material.py index e5c3f8e4b..5952162f6 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -3,6 +3,7 @@ from collections.abc import Iterable from copy import deepcopy from numbers import Real from pathlib import Path +import math import re import warnings from xml.etree import ElementTree as ET @@ -705,6 +706,21 @@ class Material(IDManagerMixin): def make_isotropic_in_lab(self): self.isotropic = [x.name for x in self._nuclides] + + def get_activity(self): + """Returns the total activity of the material in Becquerels.""" + + atoms_per_barn_cm2 = self.get_nuclide_atom_densities() + total_activity = 0 + for key, value in atoms_per_barn_cm2.items(): + if key in openmc.data.HALF_LIFE.keys(): + atoms = value[1] * self.volume * 1e24 + activity = 0.693 * atoms / openmc.data.HALF_LIFE[key] + print('activity', activity) + total_activity += activity + + return total_activity + def get_elements(self): """Returns all elements in the material From 5bf60560afa3f7036a928395fd26bded949bfffb Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 8 Jun 2022 17:31:30 +0100 Subject: [PATCH 02/12] removed import math --- openmc/material.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openmc/material.py b/openmc/material.py index 5952162f6..fc1fd1646 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -3,7 +3,6 @@ from collections.abc import Iterable from copy import deepcopy from numbers import Real from pathlib import Path -import math import re import warnings from xml.etree import ElementTree as ET From 47e242551d23a2285e3353b8a91b1efd91c66740 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 8 Jun 2022 17:34:10 +0100 Subject: [PATCH 03/12] using math to get ln(2) --- openmc/material.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/openmc/material.py b/openmc/material.py index fc1fd1646..b62ba4142 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -3,6 +3,7 @@ from collections.abc import Iterable from copy import deepcopy from numbers import Real from pathlib import Path +import math import re import warnings from xml.etree import ElementTree as ET @@ -714,7 +715,7 @@ class Material(IDManagerMixin): for key, value in atoms_per_barn_cm2.items(): if key in openmc.data.HALF_LIFE.keys(): atoms = value[1] * self.volume * 1e24 - activity = 0.693 * atoms / openmc.data.HALF_LIFE[key] + activity = math.log(2) * atoms / openmc.data.HALF_LIFE[key] print('activity', activity) total_activity += activity From a4661fdca84807af15e19f125f4db30bcbeaca98 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 8 Jun 2022 17:39:40 +0100 Subject: [PATCH 04/12] [skip ci] removed print statement --- openmc/material.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openmc/material.py b/openmc/material.py index b62ba4142..a9f5afac8 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -716,7 +716,6 @@ class Material(IDManagerMixin): if key in openmc.data.HALF_LIFE.keys(): atoms = value[1] * self.volume * 1e24 activity = math.log(2) * atoms / openmc.data.HALF_LIFE[key] - print('activity', activity) total_activity += activity return total_activity From 1234e0b17c4443b5602eda59125945fab610412b Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 9 Jun 2022 14:59:28 +0100 Subject: [PATCH 05/12] review suggestions from @PaulRomano --- openmc/data/data.py | 3602 +---------------------------- openmc/data/half_life.json | 3563 ++++++++++++++++++++++++++++ openmc/material.py | 36 +- tests/unit_tests/test_material.py | 18 + 4 files changed, 3636 insertions(+), 3583 deletions(-) create mode 100644 openmc/data/half_life.json diff --git a/openmc/data/data.py b/openmc/data/data.py index 48a98dedd..65702f7a5 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -1,10 +1,10 @@ import itertools -from math import sqrt +import json import os import re +from math import sqrt from warnings import warn - # Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions # of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3), # pp. 293-306 (2013). The "representative isotopic abundance" values from @@ -177,3571 +177,6 @@ ATOMIC_SYMBOL = {0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 118: 'Og'} ATOMIC_NUMBER = {value: key for key, value in ATOMIC_SYMBOL.items()} -# Half life values are from ENDF/B VII.1 and have units of seconds -HALF_LIFE = { - "H3": 388789600.0, - "H4": 9.90652e-23, - "H5": 7.99473e-23, - "H6": 2.84812e-22, - "H7": 2.3e-23, - "He5": 7.595e-22, - "He6": 0.8067, - "He7": 3.038e-21, - "He8": 0.1191, - "He9": 7e-21, - "He10": 1.519e-21, - "Li4": 7.55721e-23, - "Li5": 3.06868e-22, - "Li8": 0.838, - "Li9": 0.1783, - "Li10": 2e-21, - "Li11": 0.00859, - "Li12": 1e-08, - "Be5": 1e-09, - "Be6": 4.95326e-21, - "Be8": 8.18132e-17, - "Be10": 47652000000000.0, - "Be11": 13.81, - "Be12": 0.0213, - "Be13": 2.7e-21, - "Be14": 0.00435, - "Be15": 2e-07, - "Be16": 2e-07, - "B6": 1e-09, - "B7": 3.255e-22, - "B8": 0.77, - "B9": 8.43888e-19, - "B12": 0.0202, - "B13": 0.01736, - "B14": 0.0125, - "B15": 0.00993, - "B16": 1.9e-10, - "B17": 0.00508, - "B18": 2.6e-08, - "B19": 0.00292, - "C8": 1.9813e-21, - "C9": 0.1265, - "C10": 19.29, - "C11": 1223.1, - "C14": 179878000000.0, - "C15": 2.449, - "C16": 0.747, - "C17": 0.193, - "C18": 0.092, - "C19": 0.049, - "C20": 0.0145, - "C21": 3e-08, - "C22": 0.0062, - "N10": 2e-22, - "N11": 3.12742e-22, - "N12": 0.011, - "N13": 597.9, - "N16": 7.13, - "N17": 4.171, - "N18": 0.624, - "N19": 0.271, - "N20": 0.13, - "N21": 0.085, - "N22": 0.024, - "N23": 0.0145, - "N24": 5.2e-08, - "N25": 2.6e-07, - "O12": 1.13925e-21, - "O13": 0.00858, - "O14": 70.606, - "O15": 122.24, - "O19": 26.88, - "O20": 13.51, - "O21": 3.42, - "O22": 2.25, - "O23": 0.0905, - "O24": 0.065, - "O25": 5e-08, - "O26": 4e-08, - "O27": 2.6e-07, - "O28": 1e-07, - "F14": 5.0007e-22, - "F15": 4.557e-22, - "F16": 1.13925e-20, - "F17": 64.49, - "F18": 6586.2, - "F20": 11.163, - "F21": 4.158, - "F22": 4.23, - "F23": 2.23, - "F24": 0.39, - "F25": 0.05, - "F26": 0.0096, - "F27": 0.005, - "F28": 4e-08, - "F29": 0.0025, - "F30": 2.6e-07, - "F31": 2.5e-07, - "Ne16": 3.73524e-21, - "Ne17": 0.1092, - "Ne18": 1.672, - "Ne19": 17.22, - "Ne23": 37.24, - "Ne24": 202.8, - "Ne25": 0.602, - "Ne26": 0.197, - "Ne27": 0.032, - "Ne28": 0.0189, - "Ne29": 0.0148, - "Ne30": 0.0073, - "Ne31": 0.0034, - "Ne32": 0.0035, - "Ne33": 1.8e-07, - "Ne34": 6e-08, - "Na18": 1.3e-21, - "Na19": 4e-08, - "Na20": 0.4479, - "Na21": 22.49, - "Na22": 82134970.0, - "Na24": 53989.2, - "Na24_m1": 0.02018, - "Na25": 59.1, - "Na26": 1.077, - "Na27": 0.301, - "Na28": 0.0305, - "Na29": 0.0449, - "Na30": 0.048, - "Na31": 0.017, - "Na32": 0.0132, - "Na33": 0.008, - "Na34": 0.0055, - "Na35": 0.0015, - "Na36": 1.8e-07, - "Na37": 6e-08, - "Mg19": 4e-12, - "Mg20": 0.0908, - "Mg21": 0.122, - "Mg22": 3.8755, - "Mg23": 11.317, - "Mg27": 567.48, - "Mg28": 75294.0, - "Mg29": 1.3, - "Mg30": 0.335, - "Mg31": 0.232, - "Mg32": 0.086, - "Mg33": 0.0905, - "Mg34": 0.02, - "Mg35": 0.07, - "Mg36": 0.0039, - "Mg37": 2.6e-07, - "Mg38": 2.6e-07, - "Mg39": 1.8e-07, - "Mg40": 1.7e-07, - 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"Rf256": 0.0064, - "Rf257": 4.7, - "Rf257_m1": 3.9, - "Rf258": 0.012, - "Rf259": 3.2, - "Rf260": 0.021, - "Rf261": 65.0, - "Rf261_m1": 81.0, - "Rf262": 2.3, - "Rf263": 600.0, - "Rf264": 3600.0, - "Rf265": 1.0, - "Db255": 1.7, - "Db256": 1.7, - "Db257": 1.52, - "Db257_m1": 0.78, - "Db258": 4.0, - "Db258_m1": 20.0, - "Db259": 0.51, - "Db260": 1.52, - "Db261": 1.8, - "Db262": 35.0, - "Db263": 28.5, - "Db264": 180.0, - "Db265": 900.0, - "Sg258": 0.0032, - "Sg259": 0.555, - "Sg260": 0.0036, - "Sg261": 0.23, - "Sg262": 0.0079, - "Sg263": 1.0, - "Sg263_m1": 0.12, - "Sg264": 0.045, - "Sg265": 8.0, - "Sg266": 25.0, - "Sg269": 50.0, - "Bh260": 0.0003, - "Bh261": 0.013, - "Bh262": 0.102, - "Bh262_m1": 0.022, - "Bh263": 0.0002, - "Bh264": 0.66, - "Bh265": 1.1, - "Bh266": 5.4, - "Bh267": 21.0, - "Bh269": 50.0, - "Hs263": 0.00355, - "Hs264": 0.0008, - "Hs265": 0.00205, - "Hs265_m1": 0.0003, - "Hs266": 0.00265, - "Hs267": 0.0545, - "Hs268": 1.2, - "Hs269": 12.9, - "Hs273": 50.0, - "Mt265": 120.0, - "Mt266": 0.0018, - "Mt266_m1": 0.0017, - "Mt267": 0.01, - "Mt268": 0.0225, - "Mt269": 0.05, - "Mt270": 0.00605, - "Mt271": 5.0, - "Mt273": 20.0, - "Ds267": 2.8e-06, - "Ds268": 0.0001, - "Ds269": 0.000268, - "Ds270": 0.00015, - "Ds270_m1": 0.009, - "Ds271": 0.001705, - "Ds271_m1": 0.0865, - "Ds272": 1.0, - "Ds273": 0.000225, - "Ds279_m1": 0.19, - "Rg272": 0.0041, -} - - # Values here are from the Committee on Data for Science and Technology # (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). @@ -3764,6 +199,9 @@ _ATOMIC_MASS = {} # Regex for GND nuclide names (used in zam function) _GND_NAME_RE = re.compile(r'([A-Zn][a-z]*)(\d+)((?:_[em]\d+)?)') +# Used in half_life function as a cache +_HALF_LIFE = {} + def atomic_mass(isotope): """Return atomic mass of isotope in atomic mass units. @@ -3838,6 +276,36 @@ def atomic_weight(element): .format(element)) +def half_life(isotope): + """Return half-life of isotope in seconds. Returns None if isotope is stable + + Half-life values are from `ENDF/B VIII.0 Decay Reaction Sublibrary + `_. + + Parameters + ---------- + isotope : str + Name of isotope, e.g., 'Pu239' + + Returns + ------- + float + Half-life of isotope in [seconds] + + """ + global _HALF_LIFE + if not _HALF_LIFE: + print('reading json file') + # Load data from AME2016 file + half_life_filename = os.path.join(os.path.dirname(__file__), 'half_life.json') + with open(half_life_filename, 'r') as f: + _HALF_LIFE = json.load(f) + + if isotope.title() not in _HALF_LIFE.keys(): + return None + + return _HALF_LIFE[isotope.title()] + def water_density(temperature, pressure=0.1013): """Return the density of liquid water at a given temperature and pressure. diff --git a/openmc/data/half_life.json b/openmc/data/half_life.json new file mode 100644 index 000000000..bb67da75d --- /dev/null +++ b/openmc/data/half_life.json @@ -0,0 +1,3563 @@ +{ + "H3": 388789600.0, + "H4": 9.90652e-23, + "H5": 7.99473e-23, + "H6": 2.84812e-22, + "H7": 2.3e-23, + "He5": 7.595e-22, + "He6": 0.8067, + "He7": 3.038e-21, + "He8": 0.1191, + "He9": 7e-21, + "He10": 1.519e-21, + "Li4": 7.55721e-23, + "Li5": 3.06868e-22, + "Li8": 0.838, + "Li9": 0.1783, + "Li10": 2e-21, + "Li11": 0.00859, + "Li12": 1e-08, + "Be5": 1e-09, + "Be6": 4.95326e-21, + "Be7": 4598208.0, + "Be8": 8.18132e-17, + "Be10": 47652000000000.0, + "Be11": 13.81, + "Be12": 0.0213, + "Be13": 2.7e-21, + "Be14": 0.00435, + "Be15": 2e-07, + "Be16": 2e-07, + "B6": 1e-09, + "B7": 3.255e-22, + "B8": 0.77, + "B9": 8.43888e-19, + "B12": 0.0202, + "B13": 0.01736, + "B14": 0.0125, + "B15": 0.00993, + "B16": 1.9e-10, + "B17": 0.00508, + "B18": 2.6e-08, + "B19": 0.00292, + "C8": 1.9813e-21, + "C9": 0.1265, + "C10": 19.29, + "C11": 1223.1, + "C14": 179878000000.0, + "C15": 2.449, + "C16": 0.747, + "C17": 0.193, + "C18": 0.092, + "C19": 0.049, + "C20": 0.0145, + "C21": 3e-08, + "C22": 0.0062, + "N10": 2e-22, + "N11": 3.12742e-22, + "N12": 0.011, + "N13": 597.9, + "N16": 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"Sg264": 0.045, + "Sg265": 8.0, + "Sg266": 25.0, + "Sg269": 50.0, + "Bh260": 0.0003, + "Bh261": 0.013, + "Bh262": 0.102, + "Bh262_m1": 0.022, + "Bh263": 0.0002, + "Bh264": 0.66, + "Bh265": 1.1, + "Bh266": 5.4, + "Bh267": 21.0, + "Bh269": 50.0, + "Hs263": 0.00355, + "Hs264": 0.0008, + "Hs265": 0.00205, + "Hs265_m1": 0.0003, + "Hs266": 0.00265, + "Hs267": 0.0545, + "Hs268": 1.2, + "Hs269": 12.9, + "Hs273": 50.0, + "Mt265": 120.0, + "Mt266": 0.0018, + "Mt266_m1": 0.0017, + "Mt267": 0.01, + "Mt268": 0.0225, + "Mt269": 0.05, + "Mt270": 0.00605, + "Mt271": 5.0, + "Mt273": 20.0, + "Ds267": 2.8e-06, + "Ds268": 0.0001, + "Ds269": 0.000268, + "Ds270": 0.00015, + "Ds270_m1": 0.009, + "Ds271": 0.001705, + "Ds271_m1": 0.0865, + "Ds272": 1.0, + "Ds273": 0.000225, + "Ds279_m1": 0.19, + "Rg272": 0.0041 +} diff --git a/openmc/material.py b/openmc/material.py index a9f5afac8..9706ffe78 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -30,9 +30,9 @@ class Material(IDManagerMixin): To create a material, one should create an instance of this class, add nuclides or elements with :meth:`Material.add_nuclide` or - `Material.add_element`, respectively, and set the total material density - with `Material.set_density()`. The material can then be assigned to a cell - using the :attr:`Cell.fill` attribute. + :meth:`Material.add_element`, respectively, and set the total material + density with :meth:`Material.set_density()`. The material can then be + assigned to a cell using the :attr:`Cell.fill` attribute. Parameters ---------- @@ -142,6 +142,23 @@ class Material(IDManagerMixin): return string + + @property + def activity(self): + """Returns the total activity of the material in Becquerels.""" + + atoms_per_barn_cm2 = self.get_nuclide_atom_densities() + total_activity = 0 + for key, value in atoms_per_barn_cm2.items(): + half_life = openmc.data.half_life(key) + print('half_life', half_life) + if half_life: + atoms = value[1] * self.volume * 1e24 + activity = math.log(2) * atoms / half_life + total_activity += activity + + return total_activity + @property def name(self): return self._name @@ -707,19 +724,6 @@ class Material(IDManagerMixin): self.isotropic = [x.name for x in self._nuclides] - def get_activity(self): - """Returns the total activity of the material in Becquerels.""" - - atoms_per_barn_cm2 = self.get_nuclide_atom_densities() - total_activity = 0 - for key, value in atoms_per_barn_cm2.items(): - if key in openmc.data.HALF_LIFE.keys(): - atoms = value[1] * self.volume * 1e24 - activity = math.log(2) * atoms / openmc.data.HALF_LIFE[key] - total_activity += activity - - return total_activity - def get_elements(self): """Returns all elements in the material diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 02e53a28d..baef3f9ef 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -404,3 +404,21 @@ def test_mix_materials(): assert m3.density == pytest.approx(dens3) assert m4.density == pytest.approx(dens4) assert m5.density == pytest.approx(dens5) + + +def test_activity_of_stable(): + """Creates a material with stable isotopes to checks the activity is 0""" + m1 = openmc.Material() + m1.add_element("Fe", 1) + m1.set_density('g/cm3', 1) + m1.volume = 1 + assert m1.activity == 0 + + +def test_activity_of_tritium(): + """Checks that 1g of tritium has the correct activity""" + m1 = openmc.Material() + m1.add_nuclide("H3", 1) + m1.set_density('g/cm3', 1) + m1.volume = 1 + assert pytest.approx(m1.activity) == 3.559778e14 From e5e1daf23fcf0f332ac2e79542dff36424d863e0 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 9 Jun 2022 15:02:10 +0100 Subject: [PATCH 06/12] [skip ci] removed diagnostic prints --- openmc/data/data.py | 1 - openmc/material.py | 2 -- tests/unit_tests/test_material.py | 1 + 3 files changed, 1 insertion(+), 3 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 65702f7a5..5aadfac87 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -295,7 +295,6 @@ def half_life(isotope): """ global _HALF_LIFE if not _HALF_LIFE: - print('reading json file') # Load data from AME2016 file half_life_filename = os.path.join(os.path.dirname(__file__), 'half_life.json') with open(half_life_filename, 'r') as f: diff --git a/openmc/material.py b/openmc/material.py index 9706ffe78..e49696706 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -151,7 +151,6 @@ class Material(IDManagerMixin): total_activity = 0 for key, value in atoms_per_barn_cm2.items(): half_life = openmc.data.half_life(key) - print('half_life', half_life) if half_life: atoms = value[1] * self.volume * 1e24 activity = math.log(2) * atoms / half_life @@ -723,7 +722,6 @@ class Material(IDManagerMixin): def make_isotropic_in_lab(self): self.isotropic = [x.name for x in self._nuclides] - def get_elements(self): """Returns all elements in the material diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index baef3f9ef..c5d3276a0 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -422,3 +422,4 @@ def test_activity_of_tritium(): m1.set_density('g/cm3', 1) m1.volume = 1 assert pytest.approx(m1.activity) == 3.559778e14 + From 7bbc778fd7bb56dcb98eb787c14f711cae78711f Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 21 Jun 2022 23:27:44 +0100 Subject: [PATCH 07/12] [skip ci] review suggestions from @paulromano --- openmc/data/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/openmc/data/data.py b/openmc/data/data.py index 5aadfac87..914c6c622 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -2,6 +2,7 @@ import itertools import json import os import re +from pathlib import Path from math import sqrt from warnings import warn From 87dafd1e3167a814f4e5b148e82242817cbf02e1 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 21 Jun 2022 23:14:49 +0000 Subject: [PATCH 08/12] review comments from @paulromano --- docs/source/pythonapi/data.rst | 1 + openmc/material.py | 5 +++-- setup.py | 2 +- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/docs/source/pythonapi/data.rst b/docs/source/pythonapi/data.rst index 95fdfeca9..6f5c006c2 100644 --- a/docs/source/pythonapi/data.rst +++ b/docs/source/pythonapi/data.rst @@ -63,6 +63,7 @@ Core Functions atomic_weight dose_coefficients gnd_name + half_life isotopes linearize thin diff --git a/openmc/material.py b/openmc/material.py index e49696706..70cfa7ade 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -152,9 +152,10 @@ class Material(IDManagerMixin): for key, value in atoms_per_barn_cm2.items(): half_life = openmc.data.half_life(key) if half_life: - atoms = value[1] * self.volume * 1e24 - activity = math.log(2) * atoms / half_life + atoms = value[1] * self.volume + activity = atoms / half_life total_activity += activity + total_activity = math.log(2) * total_activity * 1e24 return total_activity diff --git a/setup.py b/setup.py index b2e3f160a..477f29dec 100755 --- a/setup.py +++ b/setup.py @@ -32,7 +32,7 @@ kwargs = { # Data files and libraries 'package_data': { 'openmc.lib': ['libopenmc.{}'.format(suffix)], - 'openmc.data': ['mass16.txt', 'BREMX.DAT', '*.h5'], + 'openmc.data': ['mass16.txt', 'BREMX.DAT', 'half_life.json', '*.h5'], 'openmc.data.effective_dose': ['*.txt'] }, From 53b5cce209a9777368da90a53e29b7658b40295c Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 22 Jun 2022 08:01:07 +0100 Subject: [PATCH 09/12] Applying missed suggestions Co-authored-by: Paul Romano --- openmc/data/data.py | 13 ++++++------- openmc/material.py | 4 ++-- 2 files changed, 8 insertions(+), 9 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 914c6c622..d50afecc2 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -278,9 +278,9 @@ def atomic_weight(element): def half_life(isotope): - """Return half-life of isotope in seconds. Returns None if isotope is stable + """Return half-life of isotope in seconds or None if isotope is stable - Half-life values are from `ENDF/B VIII.0 Decay Reaction Sublibrary + Half-life values are from the `ENDF/B-VIII.0 decay sublibrary `_. Parameters @@ -291,15 +291,14 @@ def half_life(isotope): Returns ------- float - Half-life of isotope in [seconds] + Half-life of isotope in [s] """ global _HALF_LIFE if not _HALF_LIFE: - # Load data from AME2016 file - half_life_filename = os.path.join(os.path.dirname(__file__), 'half_life.json') - with open(half_life_filename, 'r') as f: - _HALF_LIFE = json.load(f) + # Load ENDF/B-VIII.0 data from JSON file + half_life_path = Path(__file__).with_name('half_life.json') + _HALF_LIFE = json.load(half_life_path.read_text()) if isotope.title() not in _HALF_LIFE.keys(): return None diff --git a/openmc/material.py b/openmc/material.py index 70cfa7ade..95fd7aaf7 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -147,9 +147,9 @@ class Material(IDManagerMixin): def activity(self): """Returns the total activity of the material in Becquerels.""" - atoms_per_barn_cm2 = self.get_nuclide_atom_densities() + atoms_per_barn_cm = self.get_nuclide_atom_densities() total_activity = 0 - for key, value in atoms_per_barn_cm2.items(): + for key, value in atoms_per_barn_cm.items(): half_life = openmc.data.half_life(key) if half_life: atoms = value[1] * self.volume From 649f4a28f260574725d9ae847a22d59ad42b69e3 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 22 Jun 2022 14:21:02 +0200 Subject: [PATCH 10/12] Apply suggestions from code review Co-authored-by: Paul Romano --- openmc/data/data.py | 7 ++----- openmc/material.py | 6 ++---- 2 files changed, 4 insertions(+), 9 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index d50afecc2..108b3c63a 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -298,12 +298,9 @@ def half_life(isotope): if not _HALF_LIFE: # Load ENDF/B-VIII.0 data from JSON file half_life_path = Path(__file__).with_name('half_life.json') - _HALF_LIFE = json.load(half_life_path.read_text()) + _HALF_LIFE = json.loads(half_life_path.read_text()) - if isotope.title() not in _HALF_LIFE.keys(): - return None - - return _HALF_LIFE[isotope.title()] + return _HALF_LIFE.get(isotope.title()) def water_density(temperature, pressure=0.1013): """Return the density of liquid water at a given temperature and pressure. diff --git a/openmc/material.py b/openmc/material.py index 95fd7aaf7..47f39b990 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -152,10 +152,8 @@ class Material(IDManagerMixin): for key, value in atoms_per_barn_cm.items(): half_life = openmc.data.half_life(key) if half_life: - atoms = value[1] * self.volume - activity = atoms / half_life - total_activity += activity - total_activity = math.log(2) * total_activity * 1e24 + total_activity += value[1] / half_life + total_activity *= math.log(2) * 1e24 * self.volume return total_activity From 270ef8346ceadf03c1724db355f4ec06768e1f07 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 22 Jun 2022 23:18:14 +0100 Subject: [PATCH 11/12] added metastable activity test --- tests/unit_tests/test_material.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index c5d3276a0..c56c350b0 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -423,3 +423,11 @@ def test_activity_of_tritium(): m1.volume = 1 assert pytest.approx(m1.activity) == 3.559778e14 + +def test_activity_of_metastable(): + """Checks that 1 mol of a Tc99_m1 nuclides has the correct activity""" + m1 = openmc.Material() + m1.add_nuclide("Tc99_m1", 1) + m1.set_density('g/cm3', 1) + m1.volume = 98.9 + assert pytest.approx(m1.activity, rel=0.001) == 1.93e19 From 344c2a46404cdc74a114efd2f78fb8bc86dc46e2 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 22 Jun 2022 23:27:41 +0100 Subject: [PATCH 12/12] lower case nucs in half-life --- openmc/data/data.py | 2 +- openmc/data/half_life.json | 7122 ++++++++++++++++++------------------ 2 files changed, 3562 insertions(+), 3562 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 108b3c63a..3a3cf5826 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -300,7 +300,7 @@ def half_life(isotope): half_life_path = Path(__file__).with_name('half_life.json') _HALF_LIFE = json.loads(half_life_path.read_text()) - return _HALF_LIFE.get(isotope.title()) + return _HALF_LIFE.get(isotope.lower()) def water_density(temperature, pressure=0.1013): """Return the density of liquid water at a given temperature and pressure. diff --git a/openmc/data/half_life.json b/openmc/data/half_life.json index bb67da75d..4f670918b 100644 --- a/openmc/data/half_life.json +++ b/openmc/data/half_life.json @@ -1,3563 +1,3563 @@ { - "H3": 388789600.0, - "H4": 9.90652e-23, - "H5": 7.99473e-23, - "H6": 2.84812e-22, - "H7": 2.3e-23, - "He5": 7.595e-22, - "He6": 0.8067, - "He7": 3.038e-21, - "He8": 0.1191, - "He9": 7e-21, - "He10": 1.519e-21, - "Li4": 7.55721e-23, - "Li5": 3.06868e-22, - "Li8": 0.838, - "Li9": 0.1783, - "Li10": 2e-21, - "Li11": 0.00859, - "Li12": 1e-08, - "Be5": 1e-09, - "Be6": 4.95326e-21, - "Be7": 4598208.0, - "Be8": 8.18132e-17, - "Be10": 47652000000000.0, - "Be11": 13.81, - "Be12": 0.0213, - "Be13": 2.7e-21, - "Be14": 0.00435, - "Be15": 2e-07, - "Be16": 2e-07, - "B6": 1e-09, - "B7": 3.255e-22, - "B8": 0.77, - "B9": 8.43888e-19, - "B12": 0.0202, - "B13": 0.01736, - "B14": 0.0125, - "B15": 0.00993, - "B16": 1.9e-10, - "B17": 0.00508, - "B18": 2.6e-08, - "B19": 0.00292, - "C8": 1.9813e-21, - "C9": 0.1265, - "C10": 19.29, - "C11": 1223.1, - "C14": 179878000000.0, - "C15": 2.449, - "C16": 0.747, - "C17": 0.193, - "C18": 0.092, - "C19": 0.049, - "C20": 0.0145, - "C21": 3e-08, - "C22": 0.0062, - "N10": 2e-22, - "N11": 3.12742e-22, - "N12": 0.011, - "N13": 597.9, - "N16": 7.13, - "N17": 4.171, - "N18": 0.624, - "N19": 0.271, - "N20": 0.13, - "N21": 0.085, - "N22": 0.024, - "N23": 0.0145, - "N24": 5.2e-08, - "N25": 2.6e-07, - "O12": 1.13925e-21, - "O13": 0.00858, - "O14": 70.606, - "O15": 122.24, - "O19": 26.88, - "O20": 13.51, - "O21": 3.42, - "O22": 2.25, - "O23": 0.0905, - "O24": 0.065, - "O25": 5e-08, - "O26": 4e-08, - "O27": 2.6e-07, - "O28": 1e-07, - "F14": 5.0007e-22, - "F15": 4.557e-22, - "F16": 1.13925e-20, - "F17": 64.49, - "F18": 6586.2, - "F20": 11.163, - "F21": 4.158, - "F22": 4.23, - "F23": 2.23, - "F24": 0.39, - "F25": 0.05, - "F26": 0.0096, - "F27": 0.005, - "F28": 4e-08, - "F29": 0.0025, - "F30": 2.6e-07, - "F31": 2.5e-07, - "Ne16": 3.73524e-21, - "Ne17": 0.1092, - "Ne18": 1.672, - "Ne19": 17.22, - "Ne23": 37.24, - "Ne24": 202.8, - "Ne25": 0.602, - "Ne26": 0.197, - "Ne27": 0.032, - "Ne28": 0.0189, - "Ne29": 0.0148, - "Ne30": 0.0073, - "Ne31": 0.0034, - "Ne32": 0.0035, - "Ne33": 1.8e-07, - "Ne34": 6e-08, - "Na18": 1.3e-21, - "Na19": 4e-08, - "Na20": 0.4479, - "Na21": 22.49, - "Na22": 82134970.0, - "Na24": 53989.2, - "Na24_m1": 0.02018, - "Na25": 59.1, - "Na26": 1.077, - "Na27": 0.301, - "Na28": 0.0305, - "Na29": 0.0449, - "Na30": 0.048, - "Na31": 0.017, - "Na32": 0.0132, - "Na33": 0.008, - "Na34": 0.0055, - "Na35": 0.0015, - "Na36": 1.8e-07, - "Na37": 6e-08, - "Mg19": 4e-12, - "Mg20": 0.0908, - "Mg21": 0.122, - "Mg22": 3.8755, - "Mg23": 11.317, - "Mg27": 567.48, - "Mg28": 75294.0, - "Mg29": 1.3, - "Mg30": 0.335, - "Mg31": 0.232, - "Mg32": 0.086, - "Mg33": 0.0905, - "Mg34": 0.02, - "Mg35": 0.07, - "Mg36": 0.0039, - "Mg37": 2.6e-07, - "Mg38": 2.6e-07, - "Mg39": 1.8e-07, - "Mg40": 1.7e-07, - "Al21": 3.5e-08, - "Al22": 0.059, - "Al23": 0.47, - "Al24": 2.053, - "Al24_m1": 0.13, - "Al25": 7.183, - "Al26": 22626800000000.0, - "Al26_m1": 6.3452, - "Al28": 134.484, - "Al29": 393.6, - "Al30": 3.62, - "Al31": 0.644, - "Al32": 0.033, - "Al33": 0.0417, - "Al34": 0.042, - "Al35": 0.0386, - "Al36": 0.09, - "Al37": 0.0107, - "Al38": 0.0076, - "Al39": 7.6e-06, - "Al40": 2.6e-07, - "Al41": 2.6e-07, - "Al42": 1.7e-07, - "Si22": 0.029, - "Si23": 0.0423, - "Si24": 0.14, - "Si25": 0.22, - "Si26": 2.234, - "Si27": 4.16, - "Si31": 9438.0, - "Si32": 4828310000.0, - "Si33": 6.11, - "Si34": 2.77, - "Si35": 0.78, - "Si36": 0.45, - "Si37": 0.09, - "Si38": 1e-06, - "Si39": 0.0475, - "Si40": 0.033, - "Si41": 0.02, - "Si42": 0.0125, - "Si43": 6e-08, - "Si44": 3.6e-07, - "P24": 0.0074, - "P25": 3e-08, - "P26": 0.0437, - "P27": 0.26, - "P28": 0.2703, - "P29": 4.142, - "P30": 149.88, - "P32": 1232323.0, - "P33": 2189376.0, - "P34": 12.43, - "P35": 47.3, - "P36": 5.6, - "P37": 2.31, - "P38": 0.64, - "P39": 0.28, - "P40": 0.125, - "P41": 0.1, - "P42": 0.0485, - "P43": 0.0365, - "P44": 0.0185, - "P45": 2e-07, - "P46": 2e-07, - "S26": 0.01, - "S27": 0.0155, - "S28": 0.125, - "S29": 0.187, - "S30": 1.178, - "S31": 2.572, - "S35": 7560864.0, - "S37": 303.0, - "S38": 10218.0, - "S39": 11.5, - "S40": 8.8, - "S41": 1.99, - "S42": 1.013, - "S43": 0.28, - "S44": 0.1, - "S45": 0.068, - "S46": 0.05, - "S48": 2e-07, - "S49": 2e-07, - "Cl28": 0.0017, - "Cl29": 2e-08, - "Cl30": 3e-08, - "Cl31": 0.15, - "Cl32": 0.298, - "Cl33": 2.511, - "Cl34": 1.5264, - "Cl34_m1": 1920.0, - "Cl36": 9498840000000.0, - "Cl38": 2233.8, - "Cl38_m1": 0.715, - "Cl39": 3336.0, - "Cl40": 81.0, - "Cl41": 38.4, - "Cl42": 6.8, - "Cl43": 3.13, - "Cl44": 0.56, - "Cl45": 0.413, - "Cl46": 0.232, - "Cl47": 0.101, - "Cl48": 2e-07, - "Cl49": 1.7e-07, - "Cl50": 0.02, - "Cl51": 2e-07, - "Ar30": 2e-08, - "Ar31": 0.0151, - "Ar32": 0.098, - "Ar33": 0.173, - "Ar34": 0.8445, - "Ar35": 1.775, - "Ar37": 3027456.0, - "Ar39": 8488990000.0, - "Ar41": 6576.6, - "Ar42": 1038250000.0, - "Ar43": 322.2, - "Ar44": 712.2, - "Ar45": 21.48, - "Ar46": 8.4, - "Ar47": 1.23, - "Ar48": 0.475, - "Ar49": 0.17, - "Ar50": 0.085, - "Ar51": 2e-07, - "Ar52": 0.01, - "Ar53": 0.003, - "K32": 0.0033, - "K33": 2.5e-08, - "K34": 2.5e-08, - "K35": 0.178, - "K36": 0.342, - "K37": 1.226, - "K38": 458.16, - "K38_m1": 0.924, - "K40": 3.93839e16, - "K42": 44496.0, - "K43": 80280.0, - "K44": 1327.8, - "K45": 1068.6, - "K46": 105.0, - "K47": 17.5, - "K48": 6.8, - "K49": 1.26, - "K50": 0.472, - "K51": 0.365, - "K52": 0.105, - "K53": 0.03, - "K54": 0.01, - "K55": 0.003, - "Ca34": 3.5e-08, - "Ca35": 0.0257, - "Ca36": 0.102, - "Ca37": 0.1811, - "Ca38": 0.44, - "Ca39": 0.8596, - "Ca41": 3218880000000.0, - "Ca45": 14049500.0, - "Ca47": 391910.4, - "Ca48": 7.25824e26, - "Ca49": 523.08, - "Ca50": 13.9, - "Ca51": 10.0, - "Ca52": 4.6, - "Ca53": 0.09, - "Ca54": 0.086, - "Ca55": 0.022, - "Ca56": 0.01, - "Ca57": 0.005, - "Sc36": 0.0088, - "Sc37": 0.056, - "Sc38": 0.0423, - "Sc39": 3e-07, - "Sc40": 0.1823, - "Sc41": 0.5963, - "Sc42": 0.6808, - "Sc42_m1": 62.0, - "Sc43": 14007.6, - "Sc44": 14292.0, - "Sc44_m1": 210996.0, - "Sc45_m1": 0.318, - "Sc46": 7239456.0, - "Sc46_m1": 18.75, - "Sc47": 289370.9, - "Sc48": 157212.0, - "Sc49": 3430.8, - "Sc50": 102.5, - "Sc50_m1": 0.35, - "Sc51": 12.4, - "Sc52": 8.2, - "Sc53": 3.0, - "Sc54": 0.36, - "Sc55": 0.105, - "Sc56": 0.06, - "Sc57": 0.013, - "Sc58": 0.012, - "Sc59": 0.01, - "Sc60": 0.003, - "Ti38": 1.2e-07, - "Ti39": 0.032, - "Ti40": 0.0533, - "Ti41": 0.0804, - "Ti42": 0.199, - "Ti43": 0.509, - "Ti44": 1893460000.0, - "Ti45": 11088.0, - 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