Numerical Investigation of Segmented Electrode Designs for the Cylindrical Ion Trap and the Orbitrap Mass Analyzers

Abstract

This thesis is a numerical study of fields within ion traps having segmented electrodes1. The focus is on two cylindrical ion trap structures, two Orbit rap structures and one planar structure which mimics the field of the Orbit rap. In all these geometries, the segments which comprise the electrodes are easily Machin able rings and plates. By applying suitable potential to the different segments, the fields within these geometries are made to mimic the fields in the respective ideal structures. This thesis is divided into 6 chapters. Chapter 1 presents introduction and background information relevant to this work. A brief description of the Quadrupole Ion Trap (QIT) and the Orbit rap is given. The role of numerical simulations in the design of an ion trap geometry is briefly outlined. The motivation of this thesis is presented. The chapter ends by describing the scope of the thesis. Chapter 2 presents a general description of computational methods used throughout this work. The Boundary Element Methods (BEM) is first described. Both 2D and 3D BEM are used in this work. The software for 3D BEM is newly developed and hence 3D BEM is described in more detail. A verification of 3D BEM is presented with a few examples. The Runge-Kutta method used to compute the trajectory of ion is presented. A brief overview of the Nelder-Mead method of function minimization is given. The computational techniques specifically used to obtain the results in Chapter 3, 4 and 5 are presented in the respective chapters. Chapter 3 presents segmented electrode geometries of the Cylindrical Ion Trap (CIT). In these geometries, the electrodes of the CIT are split into number of mini-electrodes and different voltages are applied to these segmented electrodes to achieve the desired field. Two geometries of the segmented electrode CIT will be investigated. In the first, we retain the flat end cap electrodes of the CIT but split the ring electrode into five mini-rings. In the second configuration, we split the ring electrode of the CIT into three mini-rings and 1The term ‘segmented electrode’ used in this thesis has the same connotation as the term ‘split-electrode’ used in Sonalikar and Mohanty (2013). also divide the end caps into two mini-discs. By applying different potentials to the mini-rings and mini-discs of these geometries we will show that the field within the trap can be optimized to desired values. Two different types of fields will be targeted. In the first, potentials are adjusted to obtain a linear electric field and, in the second, a controlled higher order even multipole field are obtained by adjusting the potential. It will be shown that the different potentials to the segmented electrodes can be derived from a single RF generator by connecting appropriate capacitor terminations to segmented electrodes. The field within the trap can be modified by changing the value of the external capacitors. Chapter 4 presents segmented electrode geometries which are possible alternatives for the Orbitrap. Two segmented-electrode structures, ORB1 and ORB2, to mimic the electric field of the Orbitrap, will be investigated. In the ORB1, the inner spindle-like electrode and the outer barrel-like electrode of the Orbitrap are replaced by rings and discs of fixed radii, respectively. In this structure two segmented end cap electrodes are added. In this geometry, different potentials are applied to the different electrodes keeping top-bottom symmetry intact. In the second geometry, ORB2, the inner and outer electrodes of the Orbitrap are replaced by an approximate step structure which follows the profile of the Orbitrap electrodes. For the purpose of comparing the performance of ORB1 and ORB2 with that of the Orbitrap, the following studies will be undertaken: (1) variation of electric potential, (2) computation of ion trajectories, (3) measurement of image currents. These studies will be carried out using both 2D and 3D Boundary Element Method (BEM), the 3D BEM is developed specifically for this study. It will be seen in these investigations that ORB1 and ORB2 have performance similar to that of the Orbitrap, with the performance of the ORB1 being seen to be marginally superior to that of the ORB2. It will be shown that with proper optimization, geometries containing far fewer electrodes can be used as mass analysers. A novel technique of optimization of the electric field is proposed with the objective of minimizing the dependence of axial frequency of ion motion on the initial position of an ion. The results on the optimization of 9 and 15 segmented-electrode trap having the same design as ORB1 show that it can provide accurate mass analysis. Chapter 5 presents a segmented electrode planar geometry named as PORB used to mimic the electric field of the Orbit rap. This geometry has two planes, each plane consisting of 30 concentric ring electrodes. Although the geometry of PORB does not have conventional inner and outer electrodes of the Orbit rap, it will be shown that by selecting appropriate geometry parameters and suitable potentials for the ring electrodes, this geometry can trap the ions into an orbital motion similar to that in the Orbit rap. The performance of the planar geometry is studied by comparing the variation of potential, ion trajectories and image current in this geometry with that in the Orbit rap. The optimization of applied potentials is performed to correct the errors in the electric field so that the variation of axial frequency of ions with their initial position is minimized. Chapter 6 presents the summary and a few concluding remarks