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Title: Ion trajectory simulation for electrode configurations with arbitrary geometries

Abstract

A multi-particle ion trajectory simulation program ITSIM 6.0 is described, which is capable of ion trajectory simulations for electrode configurations with arbitrary geometries. The electrode structures are input from a 3D drawing program AutoCAD and the electric field is calculated using a 3D field solver COMSOL. The program CreatePot acts as interface between the field solver and ITSIM 6.0. It converts the calculated electric field into a field array file readable by ITSIM 6.0 and ion trajectories are calculated by solving Newton’s equation using Runge-Kutta integration methods. The accuracy of the field calculation is discussed for the ideal quadrupole ion trap in terms of applied mesh density. Electric fields of several different types of devices with 3D geometry are simulated, including ion transport through an ion optical system as a function of pressure. Ion spatial distributions, including the storage of positively charged ions only and simultaneous storage of positively/negatively charged ions in commercial linear ion traps with various geometries, are investigated using different trapping modes. Inelastic collisions and collision induced dissociation modeled using RRKM theory are studied, with emphasis on the fragmentation of n-butylbenzene inside an ideal quadrupole ion trap. The mass spectrum of 1,3-dichlorobenzene is simulated for the rectilinearmore » ion trap device and good agreement is observed between the simulated and the experimental mass spectra. Collisional cooling using helium at different pressures is found to affect mass resolution in the rectilinear ion trap.« less

Authors:
; ;  [1]; ;  [2]
  1. Purdue University, Department of Chemistry (United States)
  2. Purdue University, School of Electrical and Computer Engineering (United States)
Publication Date:
OSTI Identifier:
22774022
Resource Type:
Journal Article
Journal Name:
Journal of the American Society for Mass Spectrometry
Additional Journal Information:
Journal Volume: 17; Journal Issue: 9; Other Information: Copyright (c) 2006 American Society for Mass Spectrometry; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1044-0305
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; ACCURACY; COLLISIONS; ELECTRIC FIELDS; ELECTRODES; FRAGMENTATION; IONS; MASS RESOLUTION; MASS SPECTRA; OPTICAL SYSTEMS; QUADRUPOLES; SIMULATION; SPATIAL DISTRIBUTION; STORAGE; TRAPS

Citation Formats

Wu, Guangxiang, Cooks, R. Graham, Ouyang, Zheng, Yu, Meng, Chappell, William J., and Plass, Wolfgang R., E-mail: Wolfgang.R.Plass@exp2.physik.uni-giessen.de. Ion trajectory simulation for electrode configurations with arbitrary geometries. United States: N. p., 2006. Web. doi:10.1016/J.JASMS.2006.05.004.
Wu, Guangxiang, Cooks, R. Graham, Ouyang, Zheng, Yu, Meng, Chappell, William J., & Plass, Wolfgang R., E-mail: Wolfgang.R.Plass@exp2.physik.uni-giessen.de. Ion trajectory simulation for electrode configurations with arbitrary geometries. United States. doi:10.1016/J.JASMS.2006.05.004.
Wu, Guangxiang, Cooks, R. Graham, Ouyang, Zheng, Yu, Meng, Chappell, William J., and Plass, Wolfgang R., E-mail: Wolfgang.R.Plass@exp2.physik.uni-giessen.de. Fri . "Ion trajectory simulation for electrode configurations with arbitrary geometries". United States. doi:10.1016/J.JASMS.2006.05.004.
@article{osti_22774022,
title = {Ion trajectory simulation for electrode configurations with arbitrary geometries},
author = {Wu, Guangxiang and Cooks, R. Graham and Ouyang, Zheng and Yu, Meng and Chappell, William J. and Plass, Wolfgang R., E-mail: Wolfgang.R.Plass@exp2.physik.uni-giessen.de},
abstractNote = {A multi-particle ion trajectory simulation program ITSIM 6.0 is described, which is capable of ion trajectory simulations for electrode configurations with arbitrary geometries. The electrode structures are input from a 3D drawing program AutoCAD and the electric field is calculated using a 3D field solver COMSOL. The program CreatePot acts as interface between the field solver and ITSIM 6.0. It converts the calculated electric field into a field array file readable by ITSIM 6.0 and ion trajectories are calculated by solving Newton’s equation using Runge-Kutta integration methods. The accuracy of the field calculation is discussed for the ideal quadrupole ion trap in terms of applied mesh density. Electric fields of several different types of devices with 3D geometry are simulated, including ion transport through an ion optical system as a function of pressure. Ion spatial distributions, including the storage of positively charged ions only and simultaneous storage of positively/negatively charged ions in commercial linear ion traps with various geometries, are investigated using different trapping modes. Inelastic collisions and collision induced dissociation modeled using RRKM theory are studied, with emphasis on the fragmentation of n-butylbenzene inside an ideal quadrupole ion trap. The mass spectrum of 1,3-dichlorobenzene is simulated for the rectilinear ion trap device and good agreement is observed between the simulated and the experimental mass spectra. Collisional cooling using helium at different pressures is found to affect mass resolution in the rectilinear ion trap.},
doi = {10.1016/J.JASMS.2006.05.004},
journal = {Journal of the American Society for Mass Spectrometry},
issn = {1044-0305},
number = 9,
volume = 17,
place = {United States},
year = {2006},
month = {9}
}