Enhancing the capabilities and applicability of ion-association thermodynamic models for aqueous electrolytes.

Enhancing the capabilities and applicability of ion-association thermodynamic models for aqueous electrolytes.

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

Citizenship:  Open to U.S. citizens