Fast image-charge calculations for multi-particle simulations in FT-ICR analyzer cells of arbitrary geometry
As improvements in Fourier transform ion cyclotron resonance (FT-ICR) mass analyzers continue to provide higher resolving power and better mass accuracy, it becomes important to consider small perturbations to the observed frequency such as those resulting from the interaction between an ion and its image-charge. Multi-particle simulationS can help in understanding these forces. Previously, particlein-cell simulations have used a basic implementation of the image-charge force on the flat edges of the workspace. In the case of cylindrical cells, however, this does not provide an accurate representation of these forces. Until recently, the calculation of image-charge on curved electrodes has been impractical due to the high computational cost, but this cost can be mitigated by parallelizing the calculations on general purpose graphic processing units (GPUs). In this paper, a new parallelizable charge collocation based method for including high resolution image-charge effects on surfaces of arbitrary geometry is presented. This method is then used to explore the effects of image-charge interactions on observed cyclotron frequency in cylindrical ICR analyzer cells by simulating the trajectories of populations of Cs ranging from 20,000 ions to 1,000,000 ions.
|Journal||Int. J. Mass Spectrom.|
Driver, J.A, Kharchenko, A.V, Heeren, R.M.A, & Amster, I.J. (2015). Fast image-charge calculations for multi-particle simulations in FT-ICR analyzer cells of arbitrary geometry. Int. J. Mass Spectrom., 377(SI), 432–439. doi:10.1016/j.ijms.2014.07.038