research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Use more precise atomic masses for deuterium and tritium

Browse source
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
Show stats Download patch file Download diff file Expand all files Collapse all files

7
data/inputs/elements.xml
View file

@ -8,6 +8,9 @@
atomic weight" from the IUPAC Periodic Table is used. Available 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 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. The electron mass is the 2018 CODATA value.
If no value is given in either source, it is because no stable isotopes of If no value is given in either source, it is because no stable isotopes of
@ -22,7 +25,7 @@
</source> </source>
</entropy298> </entropy298>
</element> </element>
<element name="D" atomicWt = "2.014102" atomicNumber = "1" > <element name="D" atomicWt = "2.0141017781" atomicNumber = "1" >
<entropy298 value = "72.480E3"> <entropy298 value = "72.480E3">
<source> <source>
The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
@ -31,7 +34,7 @@
</source> </source>
</entropy298> </entropy298>
</element> </element>
<element name="Tr" atomicWt = "3.0160495" atomicNumber = "1" > <element name="Tr" atomicWt = "3.0160492820" atomicNumber = "1" >
<entropy298> <entropy298>
<source> <source>
There is no reference state thermodynamic data tabulated There is no reference state thermodynamic data tabulated

4
interfaces/cython/cantera/test/test_thermo.py
View file

@ -1311,13 +1311,13 @@ class TestElement(utilities.CanteraTest):
def test_get_isotope(self): def test_get_isotope(self):
d_sym = ct.Element('D') d_sym = ct.Element('D')
self.assertEqual(d_sym.atomic_number, 1) 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.name, 'deuterium')
self.assertEqual(d_sym.symbol, 'D') self.assertEqual(d_sym.symbol, 'D')
d_name = ct.Element('deuterium') d_name = ct.Element('deuterium')
self.assertEqual(d_name.atomic_number, 1) 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.name, 'deuterium')
self.assertEqual(d_name.symbol, 'D') self.assertEqual(d_name.symbol, 'D')

13
src/thermo/Elements.cpp
View file

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