New Insights into the Pyrolysis Behavior of Polycarbonates: A Study Based on DFT and ReaxFF-MD Simulation under Nonisothermal and Isothermal Conditions
2021
In this work, a combined ReaxFF-MD simulation and density functional theory (DFT) study was performed to study the pyrolysis behavior of polycarbonates under nonisothermal and isothermal conditions...
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