Abstract
Amorphous silicon oxycarbide (SiOC) ceramics have extensive applications as structural and functional materials because of their unique properties. Preparation of SiOC from the pyrolysis of polymer precursors involves a complicated process of chemical reactions, various bond redistributions, and so on. With the aim to gain more insights into this and obtain a SiOC structure model, a series of molecular dynamics (MD) simulations integrated with a shell programming of gas removal scheme were implemented. Here, we chose hydridopolycarbosilane and polymethylhydrosiloxane as polymer precursors and constructed a rational polymer atomic model by using a reactive force field ReaxFF derived from elsewhere, which has been tested and verified to be applicable to our C/Si/H/O system. MD simulations of pyrolysis of the polymers indicated that H2 and CH4 were the major gas products, which were deleted through NVT-MD simulations along with the script code mimicking the experimental process. The atomic model of the dense...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
