From dc96fb5fe8166dc629f2e81a13d7d4da6acc3df3 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 24 Jul 2019 15:32:36 -0400 Subject: [PATCH] Update atomic weights with 2018 IUPAC/CIAAW data Use data from the periodic table at http://www.ciaaw.org/atomic-weights.htm and https://iupac.org/wp-content/uploads/2018/12/IUPAC_Periodic_Table-01Dec18.pdf Elements without any atomic weight in either table do not have a stable isotope. These are deleted from elements.xml and have their atomic weight set to -1.0 in Elements.cpp. Add elements after plutonium that were not previously listed. None of these elements have stable isotopes. These elements are retained/added so their symbols, names, and atomic numbers can still be retrieved and the mapping of atomic number to index - 1 in the struct is maintained. Modify the element weight lookup functions to throw errors when an element with no weight is requested (i.e., the weight is -1.0 in the struct). --- data/inputs/elements.xml | 817 ++++++++++++++++++--------------------- src/thermo/Elements.cpp | 219 +++++++---- 2 files changed, 507 insertions(+), 529 deletions(-) diff --git a/data/inputs/elements.xml b/data/inputs/elements.xml index d32d63fc7..562f00e35 100644 --- a/data/inputs/elements.xml +++ b/data/inputs/elements.xml @@ -1,929 +1,846 @@ - + + - The standard entropy (1/2 H2gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and Chemical Reference - Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1 + The standard entropy (1/2 H2gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and Chemical Reference + Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1 - + - The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1040. + The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1040. - + - There is no reference state thermodynamic data tabulated - for this element. + There is no reference state thermodynamic data tabulated + for this element. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1361. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1361. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1493. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1493. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 361. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 361. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 177. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 177. - + The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 550. + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 550. - + - The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1621. + The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1621. - + - The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1745. + The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1745. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1099. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1099. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1695. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1695. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1637. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1637. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1529. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1529. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 59. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 59. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1881. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1881. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1817. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1817. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1859. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1859. - + - The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 811. + The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 811. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 175. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 175. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1465. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1465. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 703. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 703. - + - No reference state data for this element in the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9. + No reference state data for this element in the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1907. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1907. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1917. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1917. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 959. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 959. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1571. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1571. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1221. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1221. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 943. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 943. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1697. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1697. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1005. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1005. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1935. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1935. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1253. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1253. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 88. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 88. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 69. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 69. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 107 + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 107 - + - The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 470. + The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 470. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1491. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1491. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1849. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1849. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1891. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1891. - + - No reference state data found for Y. + No reference state data found for Y. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1943. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1943. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1675. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1675. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1577. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1577. - - - - The standard entropy was taken from the OECD-NEA - handbook (Guillaumont et al., 2003) "UPDATE ON THE - CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, - PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1, - p. 127. - - - - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 92. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 92. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 90. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 90. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 84. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 84. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 67. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 67. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 79. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 79. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 64. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 64. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 109. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 109. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 106. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 106. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 111. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 111. - + - The standard entropy (1/2 I2) was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1413. + The standard entropy (1/2 I2) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1413. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1933. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1933. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 977. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 977. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 319. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 319. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 68. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 68. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 80. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 80. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 85. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 85. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 77. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 77. - - - - There is no handbook standard state thermodynamic data for - this element. There are estimates for stability constants - of aqueous and solid species in Spahiu and Bruno (1995), - A Selected Thermodynamic Database for REE to be Used in - HLNW Performance Assessment Exercises. SKB Technical - Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and - Waste Management Company. The compilation of Konings - et al. list an estimated standard entropy value for Pm - of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of - formation which is not indicative of a reference state - form for this element. - - - - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 100. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 100. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 52. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 52. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 55. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 55. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 104. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 104. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 50. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 50. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 62. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 62. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 51. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 51. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 109. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 109. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 115. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 115. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 70. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 70. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1363. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1363. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1899. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1899. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1925. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1925. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 89. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 89. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 81. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 81. - + The standard entropy was taken from Robie and Hemingway (1979), Thermodynamic Properties of - Minerals and Related Substances at 298.15 K - and 1 bar (10^5 Pascals) Pressure abd at Higher - Temperatures, USGS Bulletin 1452, p. 65. + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure and at Higher + Temperatures, USGS Bulletin 1452, p. 65. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 103. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 103. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 70. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 70. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1373. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1373. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1907. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1907. - + - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1835. + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1835. - + - The standard entropy was taken from Robie and - Hemingway (1995), Thermodynamic Properties of - Minerals and Related Substances, USGS Bulletin - 2131, p. 74. + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 74. - - - - No standard state thermodynamic data for this element. - - - - - - - No standard state thermodynamic data for this element. - - - - - - - The standard entropy was taken from the NIST-JANAF - Handbook (Chase 1998), Journal of Physical and - Chemical Reference Data, Monograph 9, p. 1857. - - - - - - - No standard state thermodynamic data for this element. - - - - - - - No standard state thermodynamic data for this element. - - - - - - - No standard state thermodynamic data for this element. - - - - + - The standard entropy was taken from the OECD-NEA - handbook (Guillaumont et al., 2003) "UPDATE ON THE - CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, - PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1, - p. 145. + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1, + p. 145. - + - No standard state thermodynamic data for this element. + No standard state thermodynamic data for this element. - + - The standard entropy was taken from the OECD-NEA - handbook (Guillaumont et al., 2003) "UPDATE ON THE - CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, - PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1, - p. 45. + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1, + p. 45. - - - - The standard entropy was taken from the OECD-NEA - handbook (Guillaumont et al., 2003) "UPDATE ON THE - CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, - PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1, - p. 81. - - - - - - - The standard entropy was taken from the OECD-NEA - handbook (Guillaumont et al., 2003) "UPDATE ON THE - CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, - PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1, - p. 99. - - - - + The entropy is zero so as not to overcount. The 1/2 H2(g) entropy - is handled elsewhere. + is handled elsewhere. diff --git a/src/thermo/Elements.cpp b/src/thermo/Elements.cpp index e90f756d7..4c9481a7d 100644 --- a/src/thermo/Elements.cpp +++ b/src/thermo/Elements.cpp @@ -4,7 +4,7 @@ */ // This file is part of Cantera. See License.txt in the top-level directory or -// at http://www.cantera.org/license.txt for license and copyright information. +// at https://cantera.org/license.txt for license and copyright information. #include "cantera/thermo/Elements.h" #include "cantera/base/ctml.h" @@ -16,7 +16,17 @@ namespace Cantera { /*! Database for atomic weights - * Values are taken from the 1989 Standard Atomic Weights, CRC + * Values are used from CIAAW. Atomic weights of the elements 2017 + * when a single value is given. Available online at + * http://www.ciaaw.org/atomic-weights.htm + * + * When a range of values is given in the CIAAW table, the "conventional + * 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 + * + * If no value is given in either source, it is because no stable isotopes of + * that element are known and the atomic weight of that element is listed here + * as -1.0 * * units = kg / kg-mol (or equivalently gm / gm-mol) * @@ -25,11 +35,16 @@ namespace Cantera struct atomicWeightData { string symbol; //!< Element symbol, first letter capitalized string fullName; //!< Element full name, first letter lowercase - double atomicWeight; //!< Element atomic weight in kg / kg-mol + double atomicWeight; //!< Element atomic weight in kg / kg-mol, if known. -1 if no stable isotope }; /*! Database for named isotopic weights - * Values are taken from the 1989 Standard Atomic Weights, CRC + * Values are used from + * Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, + * Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2019 + * update: improved access to chemical data. Nucleic Acids Res. 2019 + * Jan 8; 47(D1):D1102-1109. doi:10.1093/nar/gky1033. + * [PubMed PMID:30371825] * * units = kg / kg-mol (or equivalently gm / gm-mol) * @@ -46,106 +61,130 @@ struct isotopeWeightData { * @var static struct atomicWeightData atomicWeightTable[] * \brief atomicWeightTable is a vector containing the atomic weights database. * - * atomicWeightTable[] is a static function with scope limited to this file. + * atomicWeightTable[] is a static variable with scope limited to this file. * It can only be referenced via the functions in this file. * * The size of the table is given by the initial instantiation. */ static struct atomicWeightData atomicWeightTable[] = { - {"H", "hydrogen", 1.00794}, + {"H", "hydrogen", 1.008}, {"He", "helium", 4.002602}, - {"Li", "lithium", 6.941 }, - {"Be", "beryllium", 9.012182}, - {"B", "boron", 10.811 }, + {"Li", "lithium", 6.94}, + {"Be", "beryllium", 9.0121831}, + {"B", "boron", 10.81}, {"C", "carbon", 12.011 }, - {"N", "nitrogen", 14.00674}, - {"O", "oxygen", 15.9994 }, - {"F", "fluorine", 18.9984032}, + {"N", "nitrogen", 14.007}, + {"O", "oxygen", 15.999 }, + {"F", "fluorine", 18.998403163}, {"Ne", "neon", 20.1797 }, - {"Na", "sodium", 22.98977}, - {"Mg", "magnesium", 24.3050 }, - {"Al", "aluminum", 26.98154}, - {"Si", "silicon", 28.0855 }, - {"P", "phosphorus", 30.97376}, - {"S", "sulfur", 32.066 }, - {"Cl", "chlorine", 35.4527 }, - {"Ar", "argon", 39.948 }, + {"Na", "sodium", 22.98976928}, + {"Mg", "magnesium", 24.305 }, + {"Al", "aluminum", 26.9815384}, + {"Si", "silicon", 28.085 }, + {"P", "phosphorus", 30.973761998}, + {"S", "sulfur", 32.06 }, + {"Cl", "chlorine", 35.45 }, + {"Ar", "argon", 39.95 }, {"K", "potassium", 39.0983 }, {"Ca", "calcium", 40.078 }, - {"Sc", "scandium", 44.95591}, - {"Ti", "titanium", 47.88 }, + {"Sc", "scandium", 44.955908}, + {"Ti", "titanium", 47.867 }, {"V", "vanadium", 50.9415 }, {"Cr", "chromium", 51.9961 }, - {"Mn", "manganese", 54.9381 }, - {"Fe", "iron", 55.847 }, - {"Co", "cobalt", 58.9332 }, - {"Ni", "nickel", 58.69 }, + {"Mn", "manganese", 54.938043 }, + {"Fe", "iron", 55.845 }, + {"Co", "cobalt", 58.933194 }, + {"Ni", "nickel", 58.6934 }, {"Cu", "copper", 63.546 }, - {"Zn", "zinc", 65.39 }, + {"Zn", "zinc", 65.38 }, {"Ga", "gallium", 69.723 }, - {"Ge", "germanium", 72.61 }, - {"As", "arsenic", 74.92159}, - {"Se", "selenium", 78.96 }, + {"Ge", "germanium", 72.630 }, + {"As", "arsenic", 74.921595}, + {"Se", "selenium", 78.971 }, {"Br", "bromine", 79.904 }, - {"Kr", "krypton", 83.80 }, + {"Kr", "krypton", 83.798 }, {"Rb", "rubidium", 85.4678 }, {"Sr", "strontium", 87.62 }, - {"Y", "yttrium", 88.90585}, + {"Y", "yttrium", 88.90584}, {"Zr", "zirconium", 91.224 }, - {"Nb", "nobelium", 92.90638}, - {"Mo", "molybdenum", 95.94 }, - {"Tc", "technetium", 97.9072 }, + {"Nb", "nobelium", 92.90637}, + {"Mo", "molybdenum", 95.95 }, + {"Tc", "technetium", -1.0 }, {"Ru", "ruthenium", 101.07 }, - {"Rh", "rhodium", 102.9055 }, + {"Rh", "rhodium", 102.90549 }, {"Pd", "palladium", 106.42 }, {"Ag", "silver", 107.8682 }, - {"Cd", "cadmium", 112.411 }, - {"In", "indium", 114.82 }, + {"Cd", "cadmium", 112.414 }, + {"In", "indium", 114.818 }, {"Sn", "tin", 118.710 }, - {"Sb", "antimony", 121.75 }, - {"Te", "tellurium", 127.6 }, + {"Sb", "antimony", 121.760 }, + {"Te", "tellurium", 127.60 }, {"I", "iodine", 126.90447}, - {"Xe", "xenon", 131.29 }, - {"Cs", "cesium", 132.90543}, + {"Xe", "xenon", 131.293 }, + {"Cs", "cesium", 132.90545196}, {"Ba", "barium", 137.327 }, - {"La", "lanthanum", 138.9055 }, - {"Ce", "cerium", 140.115 }, - {"Pr", "praseodymium", 140.90765}, - {"Nd", "neodymium", 144.24 }, - {"Pm", "promethium", 144.9127 }, + {"La", "lanthanum", 138.90547 }, + {"Ce", "cerium", 140.116 }, + {"Pr", "praseodymium", 140.90766}, + {"Nd", "neodymium", 144.242 }, + {"Pm", "promethium", -1.0 }, {"Sm", "samarium", 150.36 }, - {"Eu", "europium", 151.965 }, + {"Eu", "europium", 151.964 }, {"Gd", "gadolinium", 157.25 }, - {"Tb", "terbium", 158.92534}, - {"Dy", "dysprosium", 162.50 }, - {"Ho", "holmium", 164.93032}, - {"Er", "erbium", 167.26 }, - {"Tm", "thulium", 168.93421}, - {"Yb", "ytterbium", 173.04 }, - {"Lu", "lutetium", 174.967 }, + {"Tb", "terbium", 158.925354}, + {"Dy", "dysprosium", 162.500 }, + {"Ho", "holmium", 164.930328}, + {"Er", "erbium", 167.259 }, + {"Tm", "thulium", 168.934218}, + {"Yb", "ytterbium", 173.045 }, + {"Lu", "lutetium", 174.9668 }, {"Hf", "hafnium", 178.49 }, - {"Ta", "tantalum", 180.9479 }, - {"W", "tungsten", 183.85 }, + {"Ta", "tantalum", 180.94788 }, + {"W", "tungsten", 183.84 }, {"Re", "rhenium", 186.207 }, - {"Os", "osmium", 190.2 }, - {"Ir", "iridium", 192.22 }, - {"Pt", "platinum", 195.08 }, - {"Au", "gold", 196.96654}, - {"Hg", "mercury", 200.59 }, - {"Tl", "thallium", 204.3833 }, + {"Os", "osmium", 190.23 }, + {"Ir", "iridium", 192.217 }, + {"Pt", "platinum", 195.084 }, + {"Au", "gold", 196.966570}, + {"Hg", "mercury", 200.592 }, + {"Tl", "thallium", 204.38 }, {"Pb", "lead", 207.2 }, - {"Bi", "bismuth", 208.98037}, - {"Po", "polonium", 208.9824 }, - {"At", "astatine", 209.9871 }, - {"Rn", "radon", 222.0176 }, - {"Fr", "francium", 223.0197 }, - {"Ra", "radium", 226.0254 }, - {"Ac", "actinium", 227.0279 }, - {"Th", "thorium", 232.0381 }, + {"Bi", "bismuth", 208.98040}, + {"Po", "polonium", -1.0 }, + {"At", "astatine", -1.0 }, + {"Rn", "radon", -1.0 }, + {"Fr", "francium", -1.0 }, + {"Ra", "radium", -1.0 }, + {"Ac", "actinium", -1.0 }, + {"Th", "thorium", 232.0377 }, {"Pa", "protactinium", 231.03588}, - {"U", "uranium", 238.0508 }, - {"Np", "neptunium", 237.0482 }, - {"Pu", "plutonium", 244.0482 }, + {"U", "uranium", 238.02891 }, + {"Np", "neptunium", -1.0 }, + {"Pu", "plutonium", -1.0 }, + {"Am", "americium", -1.0 }, + {"Cm", "curium", -1.0 }, + {"Bk", "berkelium", -1.0 }, + {"Cf", "californium", -1.0 }, + {"Es", "einstiunium", -1.0 }, + {"Fm", "fermium", -1.0 }, + {"Md", "mendelevium", -1.0 }, + {"No", "nobelium", -1.0 }, + {"Lr", "lawrencium", -1.0 }, + {"Rf", "rutherfordium", -1.0 }, + {"Db", "dubnium", -1.0 }, + {"Sg", "seaborgium", -1.0 }, + {"Bh", "bohrium", -1.0 }, + {"Hs", "hassium", -1.0 }, + {"Mt", "meitnerium", -1.0 }, + {"Ds", "darmstadtium", -1.0 }, + {"Rg", "roentgenium", -1.0 }, + {"Cn", "copernicium", -1.0 }, + {"Nh", "nihonium", -1.0 }, + {"Gl", "flerovium", -1.0 }, + {"Mc", "moscovium", -1.0 }, + {"Lv", "livermorium", -1.0 }, + {"Ts", "tennessine", -1.0 }, + {"Og", "oganesson", -1.0 }, }; /*! @@ -158,8 +197,15 @@ static struct atomicWeightData atomicWeightTable[] = { * The size of the table is given by the initial instantiation. */ static struct isotopeWeightData isotopeWeightTable[] = { - {"D", "deuterium", 2.0, 1}, - {"Tr", "tritium", 3.0, 1}, + // 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}, {"E", "electron", 0.000545, 0}, }; @@ -167,15 +213,24 @@ double getElementWeight(const std::string& ename) { int numElements = numElementsDefined(); int numIsotopes = numIsotopesDefined(); + double elementWeight = 0.0; string symbol = trimCopy(ename); string name = toLowerCopy(symbol); for (int i = 0; i < numElements; i++) { if (symbol == atomicWeightTable[i].symbol) { - return atomicWeightTable[i].atomicWeight; + elementWeight = atomicWeightTable[i].atomicWeight; + break; } else if (name == atomicWeightTable[i].fullName) { - return atomicWeightTable[i].atomicWeight; + elementWeight = atomicWeightTable[i].atomicWeight; + break; } } + if (elementWeight > 0.0) { + return elementWeight; + } else if (elementWeight < 0.0) { + throw CanteraError("getElementWeight", + "element has no stable isotopes: " + ename); + } for (int i = 0; i < numIsotopes; i++) { if (symbol == isotopeWeightTable[i].symbol) { return isotopeWeightTable[i].atomicWeight; @@ -192,7 +247,13 @@ double getElementWeight(int atomicNumber) if (atomicNumber > num || atomicNumber < 1) { throw IndexError("getElementWeight", "atomicWeightTable", atomicNumber, num); } - return atomicWeightTable[atomicNumber - 1].atomicWeight; + double elementWeight = atomicWeightTable[atomicNumber - 1].atomicWeight; + if (elementWeight < 0.0) { + string ename = getElementName(atomicNumber); + throw CanteraError("getElementWeight", + "element has no stable isotopes: " + ename); + } + return elementWeight; } string getElementSymbol(const std::string& ename)