Yamdb: Easily Accessible Thermophysical Properties of Liquid Metals and Molten Salts

Tom Weier; William Nash; Paolo Personnettaz; Norbert Weber

doi:10.5334/jors.493

Yamdb: Easily Accessible Thermophysical Properties of Liquid Metals and Molten Salts

Journal of Open Research Software

Volume 13 (2025): Issue 1

By: Tom Weier , William Nash , Paolo Personnettaz and Norbert Weber

Open Access

|Aug 2025

Abstract

Yamdb (Yet another materials data base) addresses the need to provide thermophysical properties of liquid metals and molten salts in an easily accessible manner. Mathematical relations describing material properties – usually determined by experiment – are taken from the literature. Equations and their coefficients are stored separately. The former can be implemented in any programming language (Python and Go in this case) and the latter are kept in YAML files together with additional information (source, temperature range, composition, accuracy if available, etc). Yamdb should be of interest to researchers in high-temperature electrochemistry, metallurgy, and liquid metal magnetohydrodynamics.

References

Addison CC, Coldrey JM. Influence of surface reactions on the interface between liquid sodium and molten sodium chloride + calcium chloride mixtures. Transactions of the Faraday Society. 1960;56:840. DOI: 10.1039/tf9605600840
Open DOI Search in Google Scholar Back to article
Caleb Bell and Contributors. Thermo: Chemical properties component of chemical engineering design library (ChEDL); 2016–2023. URL: https://github.com/CalebBell/thermo.
Search in Google Scholar Back to article
Ben-Kiki O, Evans C, Ingy döt Net. YAML ain’t markup language (YAML™) version 1.2; 2021. URL: https://yaml.org/spec/1.2.2/.
Search in Google Scholar Back to article
Butcher M, Farina M. Go in Practice. Shelter Island, NY: Manning; 2016. URL: https://www.manning.com/books/go-in-practice.
Search in Google Scholar Back to article
Cannon B, Smith N, Stufft D. PEP 518 – Specifying minimum build system requirements for Python projects; 2016. URL: https://peps.python.org/pep-0518/.
Search in Google Scholar Back to article
Chirico RD, Frenkel M, Magee JW, Diky V, Muzny CD, Kazakov AF, Kroenlein K, Abdulagatov I, Hardin GR, Acree WE, Brenneke JF, Brown PL, Cummings PT, de Loos TW, Friend DG, Goodwin ARH, Hansen LD, Haynes WM, Koga N, Mandelis A, Marsh KN, Mathias PM, McCabe C, O’Connell JP, Pádua A, Rives V, Schick C, Trusler JPM, Vyazovkin S, Weir RD, Wu J. Improvement of quality in publication of experimental thermophysical property data: Challenges, assessment tools, global implementation, and online support. Journal of Chemical & Engineering Data. 2013;58(10):2699–2716. DOI: 10.1021/je400569s
Open DOI Search in Google Scholar Back to article
Cox R. Backward compatibility, Go 1.21, and Go 2; 2023. URL: https://go.dev/blog/compat.
Search in Google Scholar Back to article
Cox R, Griesemer R, Pike R, Taylor IL, Thompson K. The Go programming language and environment. Communications of the ACM. 2022;65(5):70–78. DOI: 10.1145/3488716
Open DOI Search in Google Scholar Back to article
Davies HA. The density and surface tension of dilute liquid Na-In alloys and comparison with liquid Na-Cd alloys. Metallurgical Transactions. 1972;3(11):2917–2921. DOI: 10.1007/BF02652861
Open DOI Search in Google Scholar Back to article
Donovan AAA, Kernighan BW. The Go Programming Language. New York: Addison-Wesley; 2015. URL: http://www.gopl.io/.
Search in Google Scholar Back to article
Duczek C, Horstmann GM, Ding W, Einarsrud KE, Gelfgat AY, Godinez-Brizuela OE, Kjos OS, Landgraf S, Lappan T, Monrrabal G, Nash W, Personnettaz P, Sarma M, Sommerseth C, Trtik P, Weber N, Weier T. Fluid mechanics of Na-Zn liquid metal batteries. Applied Physics Reviews. 2024;11(4):041326. DOI: 10.1063/5.0225593
Open DOI Search in Google Scholar Back to article
Duczek C, Weber N, Nash W, Sarma M, Weier T. Solutal convection in Na-Zn liquid metal batteries and its impact on self-discharge. Physics of Fluids. 2025;37(2):023370. DOI: 10.1063/5.0253032
Open DOI Search in Google Scholar Back to article
Frenkel M, Chirico RD, Diky V, Yan X, Dong Q, Muzny C. Thermodata Engine (TDE): Software implementation of the dynamic data evaluation concept. Journal of Chemical Information and Modeling. 2005;45(4):816–838. DOI: 10.1021/ci050067b
Open DOI Search in Google Scholar Back to article
Frenkel M, Chiroco RD, Diky V, Dong Q, Marsh KN, Dymond JH, Wakeham WA, Stein SE, Königsberger E, Goodwin ARH. XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC recommendations 2006). Pure and Applied Chemistry. 2006;78(3):541–612. DOI: 10.1351/pac200678030541
Open DOI Search in Google Scholar Back to article
Frenkel M, Diky V, Chirico RD, Goldberg RN, Heerklotz H, Ladbury JE, Remeta DP, Dymond JH, Goodwin ARH, Marsh KN, Wakeham WA, Stein SE, Brown PL, Königsberger E, Williams PA. ThermoML: an XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. 5. Speciation and complex equilibria. Journal of Chemical & Engineering Data. 2011;56(2):307–316. DOI: 10.1021/je100999j
Open DOI Search in Google Scholar Back to article
Fuller J, Gaune-Escard M. The Challenges of Building a Molten Salt Database, chapter 16, pages 275–294. Green Industrial Applications of Ionic Liquids. Springer Netherlands; 2003. DOI: 10.1007/978-94-010-0127-4_16
Open DOI Search in Google Scholar Back to article
Gaune-Escard M, Fuller J. Virtual molten salt laboratory: Dream or reality? In: Seetharaman S, Sichen D, editors. Proc. 6th Int. Conf. Molten Slags, Fluxes and Salts, Stockholm, Helsinki; 2000. DOI: 10.1515/HTMP.2001.20.3-4.309
Open DOI Search in Google Scholar Back to article
Goodwin DG, Moffat HK, Schoegl I, Speth RL, Weber BW. Cantera: An object-oriented software toolkit for chemical kinetics, thermodynamics, and transport processes; 2022. DOI: 10.5281/zenodo.6387882
Open DOI Search in Google Scholar Back to article
Gültig M, Range JP, Schmitz B, Pleiss J. Integration of simulated and experimentally determined thermophysical properties of aqueous mixtures by ThermoML. Journal of Chemical & Engineering Data. 2022;67(11):3340–3350. DOI: 10.1021/acs.jced.2c00391
Open DOI Search in Google Scholar Back to article
Harris CR, Millman KJ, van der Walt SJ, Gommers R, Virtanen P, Cournapeau D, Wieser E, Taylor J, Berg S, Smith NJ, Kern R, Picus M, Hoyer S, van Kerkwijk MH, Brett M, Haldane A, del Río JF, Wiebe M, Peterson P, Gérard-Marchant P, Sheppard K, Reddy T, Weckesser W, Abbasi H, Gohlke C, Oliphant TE. Array programming with NumPy. Nature. 2020;585(7825):357–362. DOI: 10.1038/s41586-020-2649-2
Open DOI Search in Google Scholar Back to article
Haynes WM, Lide DR, Bruno TJ, editors. CRC Handbook of Chemistry and Physics. Boca Raton: CRC Press, 97 edition; 2016. DOI: 10.1201/9781315380476
Open DOI Search in Google Scholar Back to article
Hinsen K. Caring for your data. Computing in Science & Engineering. 2012;14(6):70–74. DOI: 10.1109/MCSE.2012.108
Open DOI Search in Google Scholar Back to article
Hinsen K. Domain-specific languages in scientific computing. Computing in Science & Engineering. 2018;20(1):88–92. DOI: 10.1109/MCSE.2018.011111130
Open DOI Search in Google Scholar Back to article
Hinsen K. Dealing with software collapse. Computing in Science & Engineering. 2019;21(3):104–108. DOI: 10.1109/MCSE.2019.2900945
Open DOI Search in Google Scholar Back to article
Huber ML, Lemmon EW, Bell IH, McLinden MO. The NIST REFPROP database for highly accurate properties of industrially important fluids. Industrial & Engineering Chemistry Research. 2022;61(42):15449–15472. DOI: 10.1021/acs.iecr.2c01427
Open DOI Search in Google Scholar Back to article
Iida T, Guthrie RIL. The Thermophysical Properties of Metallic Liquids. Oxford: Oxford University Press; 2015.
Search in Google Scholar Back to article
Iida T, Guthrie RIL. The Physical Properties of Liquid Metals. Oxford: Clarendon Press; 1988.
Search in Google Scholar Back to article
Janz GJ. Thermodynamic and transport properties for molten salts: Correlation equations for critically evaluated density, surface tension, electrical conductance, and viscosity data. Journal of Physical and Chemical Reference Data. 1988;17(Supplement No. 2). URL: https://srd.nist.gov/JPCRD/jpcrdS2Vol17.pdf.
Search in Google Scholar Back to article
Janz GJ. Molten salts database for PC users: Design and development. Materials Science Forum. 1991;73–75:715–724. DOI: 10.4028/www.scientific.net/MSF.73-75.715
Open DOI Search in Google Scholar Back to article
Janz GJ, Tomkins RPT, Allen CB, Downey JR, Garner GL, Krebs U, Singer SK. Molten salts: Volume 4, part 2, chlorides and mixtures-electrical conductance, density, viscosity, and surface tension data. Journal of Physical and Chemical Reference Data. 1975;4(4):871–1178. DOI: 10.1063/1.555527
Open DOI Search in Google Scholar Back to article
Janz GJ. Molten Salts Handbook. New York: Academic Press; 1967.
Search in Google Scholar Back to article
Janz GJ. Data from: NIST properties of molten salts database (formerly SRD 27); 1992. DOI: 10.18434/MDS2-2298
Open DOI Search in Google Scholar Back to article
Kelley DH, Weier T. Fluid mechanics of liquid metal batteries. Applied Mechanics Reviews. 2018;70(2):020801. DOI: 10.1115/1.4038699
Open DOI Search in Google Scholar Back to article
Khairulin RA, Stankus SV, Abdullaev RN. Density, thermal expansion and binary diffusion coefficients of sodium-lead melts. High Temperatures – High Pressures. 2013;42:493–507.
Search in Google Scholar Back to article
Kim H, Boysen DA, Newhouse JM, Spatocco BL, Chung B, Burke PJ, Bradwell DJ, Jiang K, Tomaszowska AA, Wang K, Wei W, Ortiz LA, Barriga SA, Poizeau SM, Sadoway DR. Liquid metal batteries: Past, present, and future. Chem. Rev. 2013;113:2075–2099. DOI: 10.1021/cr300205k
Open DOI Search in Google Scholar Back to article
Lee J, Monrrabal-Marquez G, Sarma M, Lappan T, Hofstetter YJ, Trtik P, Landgraf S, Ding W, Kumar S, Vaynzof Y, Weber N, Weier T. Membrane-free alkali metal-iodide battery with a molten salt. Energy Technology. 2023;2300051. DOI: 10.1002/ente.202300051
Open DOI Search in Google Scholar Back to article
Lemmon EW, Bell IH, Huber ML, McLinden MO. NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, version 10.0, National Institute of Standards and Technology; 2018. URL: https://www.nist.gov/srd/refprop.
Search in Google Scholar Back to article
Lewis B, LaLiberte D, Stallman R. GNU Emacs Lisp Reference Manual. Free Software Foundation; 2025. URL: https://www.gnu.org/software/emacs/manual/elisp.html.
Search in Google Scholar Back to article
MacFarlane J. Pandoc – a universal document converter; 2023. URL: https://pandoc.org/.
Search in Google Scholar Back to article
Martin C, Ranalli J, Moore J. PYroMat: A Python package for thermodynamic properties. Journal of Open Source Software. 2022;7(79):4757. DOI: 10.21105/joss.04757
Open DOI Search in Google Scholar Back to article
McGuire P. PyParsing; 2023. URL: https://github.com/pyparsing/pyparsing/.
Search in Google Scholar Back to article
Mills KC, Lee PD. Plenary lecture: Thermophysical property requirements for modelling of high temperature processes. In Proceedings of the First International Symposium on Microgravity Research and Aplications in Physical Sciences and Biotechnology. 2001;p. 555. Sorrento, Italy: European Space Agency, ESA. URL: https://ui.adsabs.harvard.edu/abs/2001ESASP.454..555M/abstract.
Search in Google Scholar Back to article
Miron GD, Leal AMM, Dmytrieva SV, Kulik DA. Thermofun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressures. Journal of Open Source Software. 2023;8(83):4624. DOI: 10.21105/joss.04624
Open DOI Search in Google Scholar Back to article
Nash W, Sarma M, Lappan T, Trtik P, Solem CKW, Wang Z, Duczek C, Beltrán A, Weber N, Weier T. Diaphragm performance of high-temperature Na-Zn cells evaluated by neutron imaging. Journal of Energy Storage. 2025;114:115542. DOI: 10.1016/j.est.2025.115542
Open DOI Search in Google Scholar Back to article
National Institute of Advanced Industrial Science and Technology. Network database system for thermophysical property data; 2006. URL: https://tpds.db.aist.go.jp/tpds-web/.
Search in Google Scholar Back to article
Niemeyer G. YAML support for the Go language; 2020. URL: https://github.com/go-yaml/yaml/tree/v2.
Search in Google Scholar Back to article
Nore C, Cappanera L, Guermond J-L, Weier T, Herreman W. Feasibility of metal pad roll instability experiments at room temperature. Physical Review Letters. 2021;126(18):184501. DOI: 10.1103/PhysRevLett.126.184501
Open DOI Search in Google Scholar Back to article
Ohse RW, editor. Handbook of Thermodynamic and Transport Properties of Alkali Metals. Number 30 in International Union of Pure and Applied Chemistry Chemical Data Series. Blackwell Scientific Publications, Oxford, London, Edinburgh, Boston, Palo Alto, Melbourne; 1985.
Search in Google Scholar Back to article
Onken U, Rarey-Nies J, Gmehling J. The Dortmund Data Bank: a computerized system for retrieval, correlation, and prediction of thermodynamic properties of mixtures. International Journal of Thermophysics. 1989;10(3):739–747. DOI: 10.1007/BF00507993
Open DOI Search in Google Scholar Back to article
Ousterhout JK, Jones K. Tcl and the Tk Toolkit. Addison-Wesley; 2010.
Search in Google Scholar Back to article
Perez F, Granger BE. IPython: a system for interactive scientific computing. Computing in Science & Engineering. 2007;9(3):21–29. DOI: 10.1109/MCSE.2007.53
Open DOI Search in Google Scholar Back to article
Personnettaz P, Klopper TS, Weber N, Weier T. Layer coupling between solutal and thermal convection in liquid metal batteries. International Journal of Heat and Mass Transfer. 2022;188:122555. DOI: 10.1016/j.ijheatmasstransfer.2022.122555
Open DOI Search in Google Scholar Back to article
Pfeif EA, Kroenlein K. Perspective: Data infrastructure for high throughput materials discovery. APL Materials. 2016;4(5):053203. DOI: 10.1063/1.4942634
Open DOI Search in Google Scholar Back to article
Rarey J, Gmehling J. Factual data banks and their application to the synthesis and design of chemical processes and the development and testing of thermophysical property estimation methods. Pure and Applied Chemistry. 2009;81(10):1745–1768. DOI: 10.1351/PAC-CON-08-11-17
Open DOI Search in Google Scholar Back to article
Riccardi D, Trautt Z, Bazyleva A, Paulechka E, Diky V, Magee JW, Kazakov AF, Townsend SA, Muzny CD. Towards improved FAIRness of the ThermoML archive. Journal of Computational Chemistry. 2022;43(12):879–887. DOI: 10.1002/jcc.26842
Open DOI Search in Google Scholar Back to article
Ruppersberg H, Jost J. Determination of the heat capacity of liquid alloys according to the (∂p/∂t)s procedure: Pb/Na. Thermochimica Acta. 1989;151:187–195. DOI: 10.1016/0040-6031(89)85348-1
Open DOI Search in Google Scholar Back to article
Sarma M, Lee J, Nash W, Lappan T, Shevchenko N, Landgraf S, Monrrabal G, Trtik P, Weber N, Weier T. Reusable cell design for high-temperature (600°C) liquid metal battery cycling. Journal of The Electrochemical Society. 2024;171(4):040531. DOI: 10.1149/1945-7111/ad3b78
Open DOI Search in Google Scholar Back to article
Semerjian HG, Burgess DR. Data programs at NBS/NIST: 1901–2021. Journal of Physical and Chemical Reference Data. 2022;51(1):011501. DOI: 10.1063/5.0084230
Open DOI Search in Google Scholar Back to article
Serrano-López R, Fradera J, Cuesta-López S. Molten salts database for energy applications. Chemical Engineering and Processing: Process Intensification. 2013;73:87–102. DOI: 10.1016/j.cep.2013.07.008
Open DOI Search in Google Scholar Back to article
Stallman R. GNU Emacs Manual. Free Software Foundation; 2025. URL: https://www.gnu.org/software/emacs/manual/emacs.html.
Search in Google Scholar Back to article
Steinberg DJ. A simple relationship between the temperature dependence of the density of liquid metals and their boiling temperatures. Metallurgical Transactions. 1974;5(6):1341–1343. DOI: 10.1007/BF02646618
Open DOI Search in Google Scholar Back to article
Taova TM, Mal’surgenova FM, Alchagirov BB, Khokonov KL. The density and molar volumes of ternary alloys of cross sections of the sodium-potassium-cesium system technically important temperatures. High Temperature. 2009;47(6):815–821. DOI: 10.1134/S0018151X09060066
Open DOI Search in Google Scholar Back to article
Termini N, Birri T, Henderson S, Ezell ND. An overview of the Molten Salt Thermal Properties Database-Thermophysical, Version 2.1.1 (MSTDB-TP v.2.1.1). Technical Report ORNL/TM-2023/2955, Oak Ridge National Laboratory; July 2023. DOI: 10.2172/1988348
Open DOI Search in Google Scholar Back to article
The YAML Project. libyaml; 2021. URL: https://github.com/yaml/libyaml.
Search in Google Scholar Back to article
van der Walt S, Colbert SC, Varoquaux G. The NumPy array: A structure for efficient numerical computation. Computing in Science & Engineering. 2011;13(2):22–30. DOI: 10.1109/MCSE.2011.37
Open DOI Search in Google Scholar Back to article
Veytsman B. From the president. TUGboat. 2021;42(3):223–223. DOI: 10.47397/tb/42-3/tb132pres
Open DOI Search in Google Scholar Back to article
Weber N, Duczek C, Monrrabal G, Nash W, Sarma M, Weier T. Risk assessment for Na-Zn liquid metal batteries. Open Research Europe. 2024;4:236. DOI: 10.12688/openreseurope.17733.1
Open DOI Search in Google Scholar Back to article
Weier T, Grants I, Horstmann GM, Landgraf S, Nimtz M, Personnettaz P, Stefani F, Weber N. Conductivity influence on interfacial waves in liquid metal batteries and related two-layer systems. Magnetohydrodynamics. 2020;56(2–3):237–245. URL: http://mhd.sal.lv/contents/2020/2/MG.56.2.15.R.html.
Search in Google Scholar Back to article
Weiss M. BibtexParser; 2023. URL: https://github.com/sciunto-org/python-bibtexparser.
Search in Google Scholar Back to article
Wilthan B. NIST alloy data, National Institute of Standards and Technology; 2019. URL: https://data.nist.gov/od/id/mds2-2153.
Search in Google Scholar Back to article
Wilthan B, Pfeif EA, Diky VV, Chirico RD, Kattner UR, Kroenlein K. Data resources for thermophysical properties of metals and alloys, Part 1: Structured data capture from the archival literature. Calphad. 2017;56:126–138. DOI: 10.1016/j.calphad.2016.12.004
Open DOI Search in Google Scholar Back to article
Yasuda K, Ohkubo T, Takeda O, Natsui S, Sekimoto H. Activity report on information-gathering of database literatures for molten salts. Electrochemistry. 2020;88(4):243–252. DOI: 10.5796/electrochemistry.20-00058
Open DOI Search in Google Scholar Back to article
Zaczyński B. YAML: The missing battery in Python; 2022. URL: https://realpython.com/python-yaml/.
Search in Google Scholar Back to article
Zwart SP. The ecological impact of high-performance computing in astrophysics. Nature Astronomy. 2020;4(9):819–822. DOI: 10.1038/s41550-020-1208-y
Open DOI Search in Google Scholar Back to article

Articles in this issue

DOI: https://doi.org/10.5334/jors.493 | Journal eISSN: 2049-9647

Journal RSS Feed

Language: English

Submitted on: Nov 22, 2023

Accepted on: Aug 9, 2025

Published on: Aug 22, 2025

Published by: Ubiquity Press

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

material properties,

liquid metals,

molten salts,

YAML,

Python,

© 2025 Tom Weier, William Nash, Paolo Personnettaz, Norbert Weber, published by Ubiquity Press
This work is licensed under the Creative Commons Attribution 4.0 License.

Volume 13 (2025): Issue 1