What question did this study set out to answer?

Develop an automated computer program to calculate and generate Eh-pH (Pourbaix) diagrams for multi-component chemical equilibrium systems.

May 1, 1985Journal of Chemical Information and Computer Sciences

Computer code for producing Eh-pH plots of equilibrium chemical systems

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Authors

DDD.R. DrewesBattelle

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Implication

Computational study presents automated software for generating Eh-pH stability plots in equilibrium systems, highlighting improved efficiency in thermodynamic modeling.

Key Points

Develop an automated computer program to calculate and generate Eh-pH (Pourbaix) diagrams for multi-component chemical equilibrium systems.
Formulated numerical algorithms to solve thermodynamic equilibrium conditions across wide ranges of redox potential (Eh) and pH.
Designed automated plotting routines to delineate predominance areas and phase boundaries for aqueous and solid species.
Enabled rapid, automated graphical representation of complex chemical equilibria without labor-intensive manual thermodynamic calculations.
Established a versatile computational method applicable to diverse chemical systems across geochemistry, hydrometallurgy, and corrosion science.

Cite This Study

D.R. Drewes (1985) studied this question.

synapsesocial.com/papers/6a0a184e8f2332546a459fa5 https://doi.org/10.1021/ci00046a003

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Implication

Computational study presents automated software for generating Eh-pH stability plots in equilibrium systems, highlighting improved efficiency in thermodynamic modeling.

Computer code for producing Eh-pH plots of equilibrium chemical systems

Discussion

Member takes

Implication

Key Points

Cite This Study

Computer code for producing Eh-pH plots of equilibrium chemical systems

Discussion

Member takes

Implication

Key Points

Cite This Study

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