SimELIT

SimELIT simulates Eulerian and Lagrangian ion trajectories and ion density dynamics in mass spectrometry systems to analyze ion behavior and support instrument development.

Key Features:

• Multiphysics Solvers: Integrated with OpenFOAM to perform coupled multiphysics simulations relevant to ion trajectory analysis.
• Modular Architecture: Extensible modules for gas flows and electrodynamic fields enabling end-to-end simulations from ion source to detector.
• Numerical Solvers: Employs a Lagrangian particle tracker for vacuum trajectories and an Eulerian ion density solver for ions in background gases under electric fields.
• Advanced Computational Techniques: Uses Docker for containerized, scalable computational deployments.

Scientific Applications:

• Ion Dynamics Analysis: Simulates ion trajectories across varied conditions to characterize ion behavior under different experimental setups.
• Instrument Development: Provides simulation-based insights into ion transport from source to detector to inform mass spectrometer component and configuration design.
• Comparison with Existing Models: Outputs have been validated against established simulation tools such as SIMION and against theoretical estimates.

Methodology:

Integration with OpenFOAM multiphysics solvers; Lagrangian particle tracking for vacuum trajectory calculations; Eulerian ion density solving for ions in background gases under electric fields. Example computations include ion trajectories for multiple mass-to-charge (m/z) ratios in static or linear voltage drops across a 1-meter flight tube in vacuum, ion drift at 1 Torr in nitrogen under a 20 V/cm static electric field, and ion trajectory modeling in electrodynamic fields of planar FAIMS devices at atmospheric pressure.