CAFES

CAFES simulates coupled electromigration, diffusion, and equilibrium electrolyte reactions to model electrophoresis phenomena, including isotachophoresis, and predict ion concentration and pH dynamics.

Key Features:

• Simulation Capabilities: Simulates coupled unsteady electromigration, diffusion, and equilibrium electrolyte reactions among multiple weak electrolytes and provides ion concentration dynamics including pH profile evolution.
• Technical Implementation: Employs a stationary grid approach with an adaptive time-stepping algorithm to enhance simulation accuracy and efficiency and significantly reduces computation times compared to existing electrophoresis simulation codes.
• Database Integration: Includes a database of commonly used species together with their relevant physicochemical properties to support accurate simulations.
• Validation and Accuracy: Validated against experimental peak- and plateau-mode isotachophoresis data and predicts interface velocity, plateau length, relative intensity, and pH variations.

Scientific Applications:

• Isotachophoresis analysis: Predicts outcomes of isotachophoretic separations, including interface velocity, plateau length, relative intensity, and pH variations.
• Experimental design and optimization: Supports optimization of experimental conditions for isotachophoresis and related electrophoretic separations.
• Electrolyte system investigation: Enables exploration of the behavior of complex electrolyte systems composed of multiple weak electrolytes.
• Research and education: Facilitates hypothesis testing and educational studies in biochemistry, molecular biology, and analytical chemistry.

Methodology:

Solves coupled partial differential equations describing unsteady electromigration, diffusion, and equilibrium electrolyte reactions among multiple weak electrolytes on a stationary grid using an adaptive time-stepping algorithm.