Simulation of ion dynamics in atmospheric pressure ionization sources / vorgelegt von Walter Wißdorf. 2014
Inhalt
- 1 Introduction
- 2 Dynamics of gas phase ions at atmospheric pressure
- 2.1 Introduction
- 2.2 Ion transport at atmospheric pressure
- 2.2.1 Ion transport by electric and magnetic fields
- 2.2.2 Ion transport by diffusion and convection in flowing gas
- 2.2.3 Convection, diffusion and migration: Nernst-Planck equations - electrokinetic transport
- 2.2.4 The bulk gas flow: Navier-Stokes equations
- 2.3 Chemical transformations
- 3 Approaches of gas phase ion simulation at AP
- 3.1 Continuum model
- 3.2 Numerical solution of PDE problems by discretization
- 3.3 Particle tracing models
- 4 Software Packages
- 5 Simulation of ion migration in a slow gas flow
- 5.1 Introduction / Motivation
- 5.2 Experimental verification
- 5.3 Numerical Models
- 5.3.1 Simulation of the fluid flow (CFD)
- 5.3.2 Electrokinetic flow simulation
- 5.3.3 Particle tracing simulation
- 5.4 Results
- 5.5 Conclusions
- 6 Simulation of ion acceptance distributions (DIA)
- 6.1 Introduction
- 6.2 Experimental
- 6.2.1 Photoionization
- 6.2.2 Atmospheric Pressure Laser Ionization
- 6.2.3 Measurement Principle
- 6.2.4 AP Ion source and MS setup
- 6.2.5 Experimental determination of DIAs
- 6.3 Numerical Model and Simulation
- 6.4 DIA Visualization
- 6.5 Results
- 6.5.1 CFD Simulations: Bulk gas flow in MPIS
- 6.5.2 DIA Simulations: Effects of ion source parameters
- 6.5.3 Ion trajectories
- 6.5.4 Effects of simulation parameters
- 6.5.5 3d DIA
- 6.5.6 Ion transfer times
- 6.6 Numerical Costs
- 6.7 Conclusions
- 7 Simulation of reacting ions at AP
- 7.1 Reaction Simulation (RS), a monte carlo model for chemical reactions
- 7.2 Simulation of the proton bound water cluster RIP in AP-IMS
- 7.2.1 Ion Mobility Spectrometry
- 7.2.2 Proton bound water-cluster Reactant Ion Peak (RIP)
- 7.2.3 Experimental determination of the water cluster RIP drift time
- 7.2.4 Numerical Models
- 7.2.5 Results
- 7.2.6 Conclusions
- 7.3 An outlook towards ion temperature simulation
- 8 Final conclusions and outlook
- 9 Appendix
- Glossary
- List of Symbols
- Bibliography