Chemical and Region Equilibria with Heterogeneous Fluids Using Classical Density Functional Theory

Area of Science:

• Physical Chemistry
• Chemical Engineering
• Materials Science

Background:

• Classical density functional theory (DFT) is crucial for adsorption calculations.
• DFT has not been previously applied to adsorption in reactive systems.

Purpose of the Study:

• To develop a formulation for Helmholtz energy minimization in reactive fluid systems.
• To extend DFT applications to adsorption phenomena in systems with chemical reactions.

Main Methods:

• Minimizing Helmholtz energy for systems with homogeneous and heterogeneous fluid regions.
• Accounting for multiple reversible chemical reactions within the system.

Main Results:

• The methodology determines adsorption isotherms (saturation conditions).
• It calculates the molar partition of components between different fluid regions.
• External potentials of heterogeneous fluids significantly impact overall conversion in reactive systems.

Conclusions:

• The proposed DFT formulation successfully models adsorption in reactive systems.
• This approach provides insights into component distribution and reaction conversion.
• It opens new avenues for studying complex chemical processes using DFT.