A difference algebraic converging method for electron scattering from molecule (DACMe) is suggested based on the recently proposed difference converging method (DCM) to predict unknown differential cross sections (DCSs). The applications of the DACMe to electron scattering from tetrahydrofuran (THF) molecule at energies below 20 eV show that: (1) the DACMe DCSs excellently reproduce all the available experimental data; (2) the DACMe method correctly predicts unknown DCSs that may not be given experimentally; (3) the DACMe can be used as an economic and useful alternative method to predict the correct DCSs where such scattering data are required; (4) the DACMe method does not depend on the size and the stereochemistry structure of a scattering molecule; (5) the algebraic modification to the DCM enhances the computational efficiency of the DCM theoretical study by at least 110 times.
Using molecular dynamics simulations with ReaxFF reactive force field, the thermal decomposition mechanism of poly alpha-methyl styrene (PAMS) materials and the effects of heating rate and impurity fluorobenzene on PAMS thermal decompositions are studied. The results show that: 1) Pyrolysis mechanism of PAMS consists of initiation and propagation processes. In the initiation stage, random scissions of C-C backbone produce fragments, and in the propagation stage, depolymerizing reactions generate monomers and other products. 2) Higher decomposition temperature is needed for greater heating rate. 3) The presence of impurity fluorobenzene retards thermal decomposition of PAMS.
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