Realistic simulation of the ion cyclotron resonance mass spectrometer using a distributed three-dimensional particle-in-cell code

• Published in: Journal of the American Society for Mass Spectrometry Vol. 10; no. 2; pp. 136 - 152
• Main Author: Mitchell, Dale W.
• Format: Journal Article
• Language: English
• Published: New York, NY Elsevier Inc 01-02-1999; Elsevier Science; Springer Nature B.V
• Subjects: Analytical chemistry; Chemistry; Computation; Computer simulation; Cyclotron resonance; Density; Exact sciences and technology; Fourier transforms; Graphical user interface; Image charge; Instruments, apparatus, components and techniques common to several branches of physics and astronomy; Internet; Ion density (concentration); Ions; Magnetic resonance; Mass spectrometers; Mass spectrometers and related techniques; Mass spectrometry; Particle in cell technique; Physics; Plasma; Spectrometers; Spectrometric and optical methods; Three dimensional models; Particle in cell method; Fourier transformation; Collisional activation; Particle motion; Modeling; Realistic images; Three dimensional model; Ion trap; Ion mobility; Graphical interface; Molecular model; Particle interaction; Magnetic field; Ion cyclotron resonance; Mass spectrometry
• ISSN: 1044-0305; 1879-1123
• DOI: 10.1016/S1044-0305(98)00130-5

This work describes an Internet accessible three-dimensional particle-in-cell simulation code, which is capable of near first principles modeling of complete experimental sequences in Fourier transform ion cyclotron resonance mass spectrometers. The graphical user interface is a Java client that communicates via a socket stream connection over the Internet to the computational engine, a server that executes the simulation and sends real-time particle data back to the client for display. As a first demonstration, this code is applied to the problem of the cyclotron motion of two very close mass to charge ratios at high ion density. The ion populations in these simulations range from 50,000 to 350,000 coulombically interacting particles confined in a cubic trap, which are followed for 100,000 time-steps. Image charge, coherent cyclotron positions, and snapshots of the ion population are recorded at selected time-steps. At each time-step in the simulation the potential (coulomb + image + trap) is found by the direct solution of Poisson’s equation on a 64 × 64 × 64 computational grid. Cyclotron phase locking is demonstrated at high number density. Simulations at different magnetic fields confirm a B
2 dependence for the minimum number density required to lock cyclotron modes.