Simulation of Fragmentation of Polyethylene Glycol by Quantum Molecular Dynamics for TOF-SIMS Spectral Analysis

Abstract

For detail analysis of fragmentation of organic molecules in TOF-SIMS spectra, fragmentation process of a polyethylene glycol (PEG) was simulated by using Quantum Molecular Dynamics method. In the simulation, fragmentation process of the PEG model was assumed as thermal decomposition. Initial thermal energies given to the model were 20 ∼ 90 eV at every 10 eV step, and the energies were relaxed to 1.5 eV by using Brendsen method. Simulation results of the mass spectra for PEG model were in considerably good accordance with experimental ones of PEG in TOF-SIMS.