Simulation of fragmentation of arginine molecule aggregate by quantum molecular dynamics for TOF‐SIMS spectral analysis

Abstract

AbstractFor detailed analysis of fragmentation of organic molecules in TOF‐SIMS spectra, fragmentation process of an arginine molecule was simulated by using the quantum molecular dynamics (QMD) method. In this simulation which was assumed as thermal decomposition process, thermal energies given to an arginine molecule were 0.17, 0.34, 0.51, 0.69 and 0.86 eV. In the simulation which was assumed as molecular collision process, collision energies between two arginine molecules were 50 and 100 eV. Molecular mass and number of fragment molecules resulted from these simulations were compared to mass and intensity of fragments in experimental TOF‐SIMS spectra of arginine. Copyright © 2010 John Wiley & Sons, Ltd.