Simulation of ion trajectories in a quadrupole ion trap: a comparison of three simulation programs

Forbes, Matthew W.; Sharifi, Mayran; Croley, Timothy R.; Laušević, Ž.; March, Raymond E.

doi:10.1002/(sici)1096-9888(199912)34:12<1219::aid-jms897>3.0.co;2-l

Cited by 58 publications

(42 citation statements)

References 38 publications

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“…Lubman and colleagues [12,13] implemented user-written programs for the commercially available simulation package SIMION [14] to include the hard-sphere collision model in order to study ion kinetic energy damping in buffer gas. When dealing with collision-free conditions, Forbes et al [15] found that predictive capabilities of ITSIM and SIMION-3D programs were practically identical to the Integrated System for Ion Simulation (ISIS) program [5]; however, implementations of various collision models in these programs resulted in minor differences in trapping efficiencies. In addition to modules for the direct integration of the Mathieu equation (MA) and the field interpolation method, ISIS also incorporates a simulation program for studies of the quadrupolar resonance SPQR [4,5], rf, and DC fields during the axial modulation [16], kinetic energy effects, and frequency absorption in resonantly excited ions [17].…”

Section: Introductionmentioning

confidence: 99%

Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime

Nikolić

Madzunkov

Darrach

2015

J. Am. Soc. Mass Spectrom.

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Abstract. We present the multi-particle simulation program suite Computational Ion Trap Analyzer (CITA) designed to calculate the ion trajectories within a Paul quadrupole ion trap developed by the Jet Propulsion Laboratory (JPL). CITA uses an analytical expression of the electrodynamic field, employing up to six terms in multipole expansion and a modified velocity-Verlet method to numerically calculate ion trajectories. The computer code is multithreaded and designed to run on sharedmemory architectures. CITA yields near real-time simulations with full propagation of 26 particles per second per core. As a consequence, a realistic numbers of trapped ions (100+ million) can be used and their trajectories modeled, yielding a representative prediction of mass spectrometer analysis of trace gas species. When the model is compared with experimental results conducted at low pressures using the conventional quadrupole and dipole excitation modes, there is an excellent agreement with the observed peak shapes. Owing to the program's efficiency, CITA has been used to explore regions of trapping stability that are of interest to experimental research. These results are expected to facilitate a fast and reliable modeling of ion dynamics in miniature quadrupole ion trap and improve the interpretation of observed mass spectra.

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Section: Introductionmentioning

confidence: 99%

Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime

Nikolić

Madzunkov

Darrach

2015

J. Am. Soc. Mass Spectrom.

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“…Many instruments used in analytical chemistry, such as ion mobility spectrometry (IMS) [1,2], differential mobility spectrometry (DMS) [3][4][5][6], ion funnel [7,8] and ion trap [9], involve ions moving through gases under the influence of electric field, and are widely used in many fields [10][11][12][13]. IMS is a well-known method to analyze chemical substance using gas-phase mobility in a weak electric field [14][15][16], and is more and more used in the detection of explosives, drugs, chemical warfare agents, biological and medical samples [17][18][19][20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

“…Some simulation packages also have been developed, such as ITSIM [9,[39][40][41], GEMIOS [42,43], microDMX [44] and SIMION [45] for the ion trajectory simulation. SIMION is a widely used windows-based ion optics simulation program, it can model ion optics and trajectories with two-dimensional (2D) and three-dimensional (3D) electrostatic and magnetic potential arrays in vacuum.…”

Section: Introductionmentioning

confidence: 99%

Computational fluid dynamics-Monte Carlo method for calculation of the ion trajectories and applications in ion mobility spectrometry

Han

Cheng

et al. 2012

International Journal of Mass Spectrometry

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“…Equations (19) and (20) are coupled in u and v (respective r and z), and thus, can only be treated as a rough approximation [19,23,[25][26][27]. Therefore, studies on CIT equations are more difficult and complex.…”

Section: Electric Field Inside Cylindrical Ion Trapmentioning

confidence: 99%

Mass Resolution Study in the Cylindrical Ion Trap by Using Three-Point One Block Method

Chaharborj¹,

Gheisari²

2017

Mass Spectrom Purif Tech

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Motion equations in cylindrical ion trap (CIT) coupled in u and v (respective r and z), and thus, can only be treated as a rough approximation. Hence, studies on cylindrical ion trap (CIT) equations are more complicated and involved. Therefore, a three point one block method (3POBM) of Adams Moulton type is presented to study a cylindrical ion trap (CIT) motion equations. The advantage of the three point one block method (3POBM) is to estimate the approximate solutions directly at three points simultaneously. Numerical results from three point one block method (3POBM) will compare with fifth order Runge-Kutta method (RKM5). The proposed three points one block method has a potential application to solve complicated linear and nonlinear equations of the charge particle confinement in the cylindrical field especially in fine tuning accelerators, and generally speaking, in physics of high energy. The physical properties of the confined ions in the r and z axises are illustrated and the fractional mass resolutions m/∆m of the confined ions in the first stability region was analyzed by the fifth order Runge-Kutta method (RKM5) and three points one block method (3POBM).

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Simulation of ion trajectories in a quadrupole ion trap: a comparison of three simulation programs

Cited by 58 publications

References 38 publications

Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime

Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime

Computational fluid dynamics-Monte Carlo method for calculation of the ion trajectories and applications in ion mobility spectrometry

Mass Resolution Study in the Cylindrical Ion Trap by Using Three-Point One Block Method

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