Simulation of particles motion in mass spectrometer using parallel particle-in-cell code

At present, mass spectrometers are the main instruments used in proteomics. In such studies, the accuracy of measuring biomolecules masses is affected by Coulombic interaction of analyte ions with each other and with ion trap boundaries. The research is aimed at the development of three-dimensional code to simulate interacting particles dynamics in a Fourier transform ion cyclotron resonance mass spectrometer. The mathematical formulation and the sketch of the problem solution method are given. The analysis of parallel program speed-up is accomplished as well. The simulations were performed on IBM eServer pSeries 690 Regatta supercomputer (Faculty of CMC, Lomonosov MSU).