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- W1554251482 abstract "We simulated XPS spectra of chitosan in thermal decomposition process. The simulation of thermal decomposition for chitosan has been performed by a quantum molecular dynamics {QMD (molecular dynamics with semiempirical MO methods)} using the model dimer molecules. In the MD calculation, we controlled the Nose-Hoover thermostats in the thermal energy range of 0.6 a 1.0 eV, and the sampling position data at a time step of 0.5 fs were evaluated up to 5000 steps with semiempirical MO method. The valence photoelectron spectra of chitosan dimer were simulated at initial, 1000, 2000, 3000, 4000, and 5000 MD steps in the energy range of 0.69, 0.78, and 0.86 eV by Amsterdam density functional (ADF) program." @default.
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- W1554251482 date "2008-10-01" @default.
- W1554251482 modified "2023-09-30" @default.
- W1554251482 title "XPS Spectral Simulation of Chitosan in Thermal Decomposition Process" @default.
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