# PARALLEL SIMULATIONS OF ELECTRIC FIELDS IN MASS-SPECTROMETER TRAP FOR INCREASING OF IONS MASSES MEASUREMENTS ACCURACY

( Pp. 7-13)

More about authors

Popov Alexander M.
doktor fiziko-matematicheskih nauk, professor; fakultet vychislitelnoy matematiki i kibernetiki

Lomonosov Moscow State University

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.

How to Cite:

Popov A.M., (2017), PARALLEL SIMULATIONS OF ELECTRIC FIELDS IN MASS-SPECTROMETER TRAP FOR INCREASING OF IONS MASSES MEASUREMENTS ACCURACY. Computational Nanotechnology, 3 => 7-13.

Reference list:

A.G. Marshal, C.G. Hendrickson, and G.S. Jackson. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: A Primer. - Mass Spectrom. Rev., 17, pp. 1-35, (1998)

D.A. Dahl.-SIMION for personal computer in reflection.- Int. J. Mass Spectrom 200, pp. 3-25, (2000)

D.W.Mitchell.- Realistic simulation of the ion cyclotron resonance mass spectrometer using a distributed three-dimensional particle-in-cell code.- J.Am. Soc. Mass Spectrom 10, pp.136-152, (1999)

E.N. Nikolaev, A.M. Popov, R.M.A. Heeren, et.al. Realistic modeling of ion motion in FT ICR cell/- Proceedings of the 5th North American FT-ICR MS Conference Key West, Florida, p.27, (2005)

E.N. Nikolaev, R.M.A. Heeren, A. M. Popov et. al. Current progress in supercomputer modeling of ion clouds behavior in FT ICR cells.- Proceedings of the 5th ASMS Conference on Mass Spectrometry Allied Topics.- Seattle Washington May 28-June 1, (2006)

E.N. Nikolaev, A.M. Popov, R.M.A. Heeren, et. al.; Rapid Commun. Mass Spectrom. 2007, 21, 3527.

N.N. Popova, N.G. Nikishin. CHislennyy kod chastits v yacheyke na osnove gibridnykh CPU-GPU vychislitel nykh sistem. Programmnye produkty i sistemy. 2014. Vyp. 1. 36-43.

Alexander S Misharin and Roman A. Zubarev.- Coaxial multi-electrode cell ( O-trap ) for high-sensivity detection at a multiple frequency in Fourier transform ion cyclotron resonance mass spectrometry: bmain design and modeling results.-Rapid Commun. Mass Spectrom. 20, pp.3223-3228 (2006).

R. KHokni, Dzh. Istvud.- CHislennoe modelirovanie metodom chastits.- Moskva Mir 1987, 638 S.

A.N. Tikhonov, A.A.Samarskiy. Uravneniya matematicheskoy fiziki. Izd. Nauka ,1977, 736 C.

Using MPI: Portable Parallel Programming with the Message-Passing Interface. Wiliam Gropp. Ewing Lusk.- The MIT Press, (1997).

D.A. Dahl.-SIMION for personal computer in reflection.- Int. J. Mass Spectrom 200, pp. 3-25, (2000)

D.W.Mitchell.- Realistic simulation of the ion cyclotron resonance mass spectrometer using a distributed three-dimensional particle-in-cell code.- J.Am. Soc. Mass Spectrom 10, pp.136-152, (1999)

E.N. Nikolaev, A.M. Popov, R.M.A. Heeren, et.al. Realistic modeling of ion motion in FT ICR cell/- Proceedings of the 5th North American FT-ICR MS Conference Key West, Florida, p.27, (2005)

E.N. Nikolaev, R.M.A. Heeren, A. M. Popov et. al. Current progress in supercomputer modeling of ion clouds behavior in FT ICR cells.- Proceedings of the 5th ASMS Conference on Mass Spectrometry Allied Topics.- Seattle Washington May 28-June 1, (2006)

E.N. Nikolaev, A.M. Popov, R.M.A. Heeren, et. al.; Rapid Commun. Mass Spectrom. 2007, 21, 3527.

N.N. Popova, N.G. Nikishin. CHislennyy kod chastits v yacheyke na osnove gibridnykh CPU-GPU vychislitel nykh sistem. Programmnye produkty i sistemy. 2014. Vyp. 1. 36-43.

Alexander S Misharin and Roman A. Zubarev.- Coaxial multi-electrode cell ( O-trap ) for high-sensivity detection at a multiple frequency in Fourier transform ion cyclotron resonance mass spectrometry: bmain design and modeling results.-Rapid Commun. Mass Spectrom. 20, pp.3223-3228 (2006).

R. KHokni, Dzh. Istvud.- CHislennoe modelirovanie metodom chastits.- Moskva Mir 1987, 638 S.

A.N. Tikhonov, A.A.Samarskiy. Uravneniya matematicheskoy fiziki. Izd. Nauka ,1977, 736 C.

Using MPI: Portable Parallel Programming with the Message-Passing Interface. Wiliam Gropp. Ewing Lusk.- The MIT Press, (1997).

Keywords:

mathematical modeling, parallel computing, the mass spectrometer, the behavior of ion clouds.

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