NIST only participates in the February and August reviews.
The widespread use of aqueous chemical models, incorporated into computer codes, for both pure and applied research that include industrial chemistry, chemical engineering, water treatment, hydrometallurgy, toxicology, medical sciences, ecology, geology and geochemistry, groundwater and surface water chemistry, hazardous waste treatment and regulatory practice, and atmospheric chemistry requires better characterization of the reliability and limitations of both codes and models. The largest single concern is the growing number of thermodynamic databases for aqueous mixed electrolyte solutions and aqueous-solid solubilities. The objective is to expand and improve the ion-association model by revising activity coefficients for higher ion concentrations, include temperature dependence, and confirm these improvements by comparing thermodynamic simulations with evaluated laboratory measurements of solubility, enthalpy, entropy, electrochemical, phase equilibria, and isopiestic data. Results of the comparison will clarify for users the limits of applicability for specific systems and produce a unified database of reliable thermodynamic properties.
Thermodynamics Research Center can provide its database, library access, software for data analysis capable of communication to other software implementing additional thermodynamic models, contacts with its collaboration network, and computational resources. A successful candidate should be familiar with the concepts of electrochemistry, models for electrolyte solutions such as Pitzer and ion associations, have programming skills, and be able to explore new concepts and generate innovative solutions.
References:
Zhu, Chen; Nordstrom, D. Kirk
Flying Blind: Geochemical Modeling and Thermodynamic Data Files
Groundwater 2022, 60(6), 699-700
10.1111/gwat.13223
Alex De Visscher and Jan Vanderdeelen
Consistency issues of aqueous solubility data and solution thermodynamics of electrolyte
Pure Appl. Chem., Vol. 77, No. 3, pp. 619–629, 2005
10.1351/pac200577030619
Peng Lu, Guanru Zhang, John Apps, Chen Zhu
Comparison of thermodynamic data files for PHREEQC
Earth-Science Reviews 225 (2022) 103888
10.1016/j.earscirev.2021.103888
Thomas Wolery & Mark Sutton
Evaluation of Thermodynamic Data
Report M4FT-13LL08060325, Lawrence Livermore National Laboratory, June 28, 2013
https://www.osti.gov/servlets/purl/1090008
Frenkel, M.; Dong, Q.; Wilhoit, R. C.; Hall, K. R.
TRC SOURCE Database: A Unique Tool for Automatic Production of Data Compilations.
Int. J. Thermophys. 2001, 22, 215–226.
https://doi.org/10.1023/A:1006720022161
Diky, V.; Muzny, C. D.; Kazakov, A.; Paulechka, E.; Lemmon, E. W.; Bazyleva, A.; Townsend, S.; Renken, T.; Smolyanitsky, A. Y.; Chirico, R. D.; Frenkel, M.; Magee, J. W.; Kroenlein, K.
NIST ThermoData Engine
NIST Standard Reference Database 103b, version 10.4.5, National Institute of Standards and Technology, USA (2024)
https://www.nist.gov/mml/acmd/trc/thermodata-engine/srd-nist-tde-103b
J. Richard Elliott, Vladimir Diky, Thomas A. Knotts IV, W. Vincent Wilding
The Properties of Gases and Liquids, Sixth Edition
McGraw-Hill, NY, 2023
https://www.mhprofessional.com/the-properties-of-gases-and-liquids-sixth-edition-9781260116342-usa
Thermodynamics; Aqueous; Electrolytes; Geochemistry; Pitzer; Ion association; Chemical informatics; Computational chemistry