An aqueous thermodynamics data base system
- National Bureau of Standards, Electrolyte Data Center, Peiming Wang, Institute of Chemical Metallurgy, Beijing (CN)
A data base and computational package for the thermodynamic properties of aqueous electrolyte solutions is described. The system is called the Aqueous Solutions thermodynamic Data Base, ATDB, and has been developed as a cooperative project of the Institute of Chemical Metallurgy, ICM, of Academia Sinica in Beijing China and the Electrolyte Data Center at the National Bureau of Standards, USA. ATDB currently includes thermodynamic data for more than 870 aqueous ions and 280 aqueous molecules and has 16 functions for aqueous systems. These functions include search and retrieval of data; calculation of thermodynamic properties such as Gibbs energy, enthalpy, entropy, heat capacity; calculation and plotting of several kinds of thermodynamic diagrams such as E-ph, E-pa(chi), pa(chi)-ph, distribution diagrams at user specified conditions, (temperature, activities, pH, pa, electric potential, etc.); and estimation of entropies of ions and molecules at 298.15{Kappa}. Examples of the use of ATDB for the construction of Pourbaix, or E-pH, diagrams are presented. Advantages and limitations of the package for personal computers are discussed. Recent improvements to the package to permit search and retrieval of activity and osmotic coefficients for binary and ternary systems at 298.15{Kappa} and elevated temperatures are also described.
- OSTI ID:
- 5649354
- Report Number(s):
- CONF-880348-
- Resource Relation:
- Conference: American Institute of Chemical Engineers spring national meeting, New Orleans, LA (USA), 6-10 Mar 1988; Other Information: Technical Paper 12G
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
AQUEOUS SOLUTIONS
THERMODYNAMICS
ELECTROLYTES
COMPUTER GRAPHICS
DATA BASE MANAGEMENT
TEMPERATURE DISTRIBUTION
THERMODYNAMIC PROPERTIES
DISPERSIONS
MANAGEMENT
MIXTURES
PHYSICAL PROPERTIES
SOLUTIONS
400800* - Combustion
Pyrolysis
& High-Temperature Chemistry
400201 - Chemical & Physicochemical Properties
990220 - Computers
Computerized Models
& Computer Programs- (1987-1989)