Computational approaches towards the advancement of high temperature coatings

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The research challenge to be addressed through the project is two-fold and will continue to contribute to thebenchmark feasibility study for a longer term collaborative project. The primary focus will be on thecomputational study mechanisms related to coke accumulation at a surface and its subsequent gasification.The mechanism and kinetics associated with non-oxide based gasification of carbon species is not known andmust be understood in order to develop more effective catalyst coatings. Simulations will be performed in orderto develop an understanding of how the surface of a metal carbide could facilitate this surface chemistry. Suchstudies have never been performed. A secondary outcome of this project will be to provide an atomistic viewof Cr-losses from the steel (forming a Cr-denuded zone). The stretch and future goals will be implementing thestudy on CAMOLTM G1/G2 product line which will provide more direct information to aid in thedevelopment of the new SGX product and optimization of an associated base alloy.The optimization of non-oxide based catalyst system for high carbon gasification is a challenge that must beaddressed in the development of anti-fouling coatings for high severity olefins manufacturing. The use ofcomputational techniques to better understand the available catalytic pathways and optimize the system for thebase catalyst as well as any doping elements can significantly increase the efficiency with which candidatematerials are identified and optimized.