Computational insights into ion mobility spectrometry and electrospray ionization / vorgelegt von Robin Hillen. Wuppertal, November 2023
Inhalt
- Scope of this Work
- Software Packages
- Theory
- Direct Simulation Monte Carlo
- The DSCM Algorithm
- Particle Move Procedures
- Collision Procedures
- Sampling of Flow Properties
- Sampling of Surface Properties
- Continuum Model
- Discretization Methods
- Transition from the Continuum to the DSMC Approach
- Collision Models
- Evaporation Model
- Integrated Simulation of Rarefied Gas Dynamics and Ion Transport with a DSMC Method
- Introduction
- Implementation of Electric Fields in SPARTA
- Calculation of Ion Mobilities in a HiKE-IMS
- Results
- Conclusion and Outlook
- Modeling of a Transfer Stage between a HiKE-IMS and a TOF-MS
- Introduction
- Simulation Setup for the Neutral Gas Flow
- Comparison of the Two- and Three-Dimensional Simulations
- Comparison of Flow Profiles at the Center of the Simulation Domain
- Comparison of Flow Profiles close to the PCB Electrodes
- Creating a Flow Field for Ion Trajectory Calculations
- Ion Trajectory Simulations at the Entrance Area of the Quadrupole
- Conclusion and Outlook
- Determination of Droplet Size Distributions generated by Electrospray Ionization
- Introduction
- Capillary Spray
- Description of the Experimental and Simulation Setup
- Investigation of the Response of the SIMION Induction Model to Edge Cases
- Calculated Flow and Pressure Profiles
- Investigation of Induced Ion Current as a Function of the Particle Size
- Summary
- Bruker HCTplus Analyzer Region
- Comprehensive Description of a Simplified ESI Chamber
- Description of the Simulation Setup
- Calculated Flow and Pressure Profiles
- Converting the Obtained Flow Field
- Results
- Summary
- Conclusion and Outlook
- Final Conclusion and Outlook
- List of Figures
- List of Tables
- References
- Appendix A
- Appendix B