MATHEMATICAL MODELING

Parallel simulations of electric fields in mass-spectrometer trap for increasing of ions masses measurements accuracy

A. M. Popov

Lomonosov Moscow State University

Abstract: The work is directed to numerical simulations of ions motion in mass-spectrometer trap on the base of ion-cyclotron reso- nance with Fourier transform. Determination of mass to charge ratio using cyclotron ion frequency in magnetic field is the most precise method of particles masses included in interesting molecular. Measurements of particles masses included in molecular are important for determination of protein structure and drug design. New three-dimensional parallel numerical code is presented for simulation if ions behavior in real geometry of the trap and takes into account the fields induced on the electrodes of the trap. Method of electric fields calculations is based on parallel solution of integral equations of potential theory.
Developed parallel code version is realized on IBM Blue Gene/P supercomputer at Moscow State University. New code per- mits one to model of million ions motion in real time of masses detection in experiment.

Keywords: mathematical modeling, parallel computations. Mass-spectrometer, ions clouds behavior.

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