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Use more precise atomic masses for deuterium and tritium

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This commit is contained in:
Ray Speth
2019-08-09 11:31:55 -04:00
parent fc01d7f3de
commit 27f30c6a2d
3 changed files with 11 additions and 13 deletions
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7
data/inputs/elements.xml
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@@ -8,6 +8,9 @@
atomic weight" from the IUPAC Periodic Table is used. Available
online at https://iupac.org/wp-content/uploads/2018/12/IUPAC_Periodic_Table-01Dec18.pdf
Values for deuterium and tritium are from: M. Wang et al. The AME2016 atomic
mass evaluation. Chinese Physics C. doi:10.1088/1674-1137/41/3/030003.
The electron mass is the 2018 CODATA value.
If no value is given in either source, it is because no stable isotopes of
@@ -22,7 +25,7 @@
</source>
</entropy298>
</element>
<element name="D" atomicWt = "2.014102" atomicNumber = "1" >
<element name="D" atomicWt = "2.0141017781" atomicNumber = "1" >
<entropy298 value = "72.480E3">
<source>
The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
@@ -31,7 +34,7 @@
</source>
</entropy298>
</element>
<element name="Tr" atomicWt = "3.0160495" atomicNumber = "1" >
<element name="Tr" atomicWt = "3.0160492820" atomicNumber = "1" >
<entropy298>
<source>
There is no reference state thermodynamic data tabulated

4
interfaces/cython/cantera/test/test_thermo.py
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@@ -1311,13 +1311,13 @@ class TestElement(utilities.CanteraTest):
def test_get_isotope(self):
d_sym = ct.Element('D')
self.assertEqual(d_sym.atomic_number, 1)
self.assertNear(d_sym.weight, 2.014102)
self.assertNear(d_sym.weight, 2.0141017781)
self.assertEqual(d_sym.name, 'deuterium')
self.assertEqual(d_sym.symbol, 'D')
d_name = ct.Element('deuterium')
self.assertEqual(d_name.atomic_number, 1)
self.assertNear(d_name.weight, 2.014102)
self.assertNear(d_name.weight, 2.0141017781)
self.assertEqual(d_name.name, 'deuterium')
self.assertEqual(d_name.symbol, 'D')

13
src/thermo/Elements.cpp
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@@ -197,15 +197,10 @@ static struct atomicWeightData atomicWeightTable[] = {
* The size of the table is given by the initial instantiation.
*/
static struct isotopeWeightData isotopeWeightTable[] = {
// National Center for Biotechnology Information. PubChem Database.
// Deuterium, CID=24523, https://pubchem.ncbi.nlm.nih.gov/compound/Deuterium
// (accessed on Aug. 7, 2019)
{"D", "deuterium", 2.014102, 1},
// National Center for Biotechnology Information. PubChem Database.
// Tritium, CID=24824, https://pubchem.ncbi.nlm.nih.gov/compound/Tritium
// (accessed on Aug. 7, 2019)
{"Tr", "tritium", 3.0160495, 1},
// M. Wang et al. The AME2016 atomic mass evaluation. Chinese Physics C.
// doi:10.1088/1674-1137/41/3/030003.
{"D", "deuterium", 2.0141017781, 1},
{"Tr", "tritium", 3.0160492820, 1},
{"E", "electron", ElectronMass * Avogadro, 0},
};