Open source simulation tool for electrophoretic stacking, focusing, and separation.

Area of Science:

• Computational chemistry and physics
• Analytical chemistry
• Microfluidics

Background:

• Electrophoretic techniques are crucial for sample preconcentration and separation.
• Accurate simulation of these processes requires robust numerical methods to handle sharp gradients and complex chemistries.
• Existing simulation tools may face limitations in computational efficiency and accuracy at high electric fields.

Purpose of the Study:

• To develop and validate a novel simulation tool for electrophoretic preconcentration and separation.
• To address the need for efficient and accurate modeling of complex electrolyte systems.
• To provide an open-source solution for researchers in capillary electrophoresis, isotachophoresis, and field amplified sample stacking.

Main Methods:

• Development of a simulation code solving 1D transient advection-diffusion equations for multivalent weak electrolytes and ampholytes.
• Incorporation of models for pressure-driven flow and Taylor-Aris dispersion.
• Implementation of a high-resolution compact scheme combined with an adaptive grid algorithm for numerical discretization.

Main Results:

• The simulation tool achieves accurate resolution of sharp concentration gradients even at high electric fields (up to 5000 A/m²).
• The adaptive grid approach significantly reduces computational time, showing a 75-fold improvement compared to uniform grid methods.
• Smooth, stable, and accurate solutions were obtained using a minimal number of grid points (300).

Conclusions:

• The developed simulation tool offers a significant advancement in modeling electrophoretic processes.
• The combination of a high-resolution scheme and adaptive grid provides high accuracy and computational efficiency.
• The open-source availability of the code facilitates its adoption and further development in the scientific community.