Numerical optimization of ion transport in electrospray mass spectrometry

Electrospray ionization (ESI) has developed into a key component of investigative analyses of samples in numerous biological, chemical, and geological contexts due to its unique ability to preserve the structure of ionized species without fragmentation. It is thus important that we fully understand and characterize the processes in order to correctly utilize its advantages. Proposed studies have called for the use of electrospray ionization to investigate trace species in mining runoff water as well as later studies of stable isotopes that are often inherently trace.;In this thesis I present a first attempt at modeling the ESI process in ion optics software SIMION. Two electrode geometries under consideration for use in these studies are presented to test if current understanding in literature is enough to construct simulations to support informed decision making on instrumentation. These geometries are an off-axis sample input and "shadow block" lens. It is concluded that current literature is insufficient in any realistic systems as multiple assumptions must be made that limit the scope of this analysis. Discussion into these assumptions are presented as well as potential contexts where simulation is successful at the current stage in this field.