Simul 6

Simul 6 simulates the electromigration and diffusion of ions in free solutions under applied electric fields to model electrophoretic separations and ion dynamics.

Key Features:

• Mathematical model: Implements continuity equations for electrolyte movement within a separation channel and enforces the electroneutrality condition while integrating acid-base equilibria for weak electrolytes.
• Multivalent electrolytes and ampholytes: Supports any number of multivalent electrolytes or ampholytes to represent complex ion mixtures during electromigration and diffusion.
• Nonlinear equation handling: Formulates and solves coupled nonlinear partial differential equations and nonlinear algebraic equations arising from the electrophoretic model.
• Dynamic simulation: Performs time-dependent (dynamic) simulation of electromigration processes in free solutions.
• Parallel and multithreaded computation: Utilizes parallelization and multithreaded computation to accelerate numerical solutions.

Scientific Applications:

• System peak inspection: Analyzes and inspects system peaks/zones that arise during electrophoretic separations.
• Stacking and preconcentration: Models and aids optimization of stacking and preconcentration techniques for analyte enrichment.
• Optimization of separation conditions: Supports development and refinement of separation conditions for methods such as capillary zone electrophoresis (CZE), isotachophoresis (ITP), and isoelectric focusing (IEF).
• Method development: Enables simulation-based method development and refinement for electrophoresis experiments.

Methodology:

Numerical solution of coupled nonlinear partial differential equations and nonlinear algebraic equations derived from continuity equations, acid-base equilibria, and electroneutrality for multivalent electrolytes/ampholytes in a separation channel, computed with parallelization and multithreaded numerical methods.