Computational approaches towards the advancement of high temperature coatings

通过该项目应对的研究挑战是双重的，并将继续为长期合作项目的基准可行性研究作出贡献。主要的重点将放在与焦炭在表面积累及其随后的气化有关的计算研究机制上。与碳物种的非氧化物气化相关的机制和动力学尚不清楚，必须了解才能开发出更有效的催化剂涂层。将进行模拟，以了解金属碳化物的表面如何促进这种表面化学。这样的研究从未进行过。该项目的第二个成果将是提供钢中铬损失的原子观点(形成一个铬剥离区)。未来的目标将是实施对CAMOLTM G1/G2生产线的研究，这将为SGX新产品的开发和相关基础合金的优化提供更直接的信息。高碳气化非氧化物催化剂体系的优化是高重烯烃生产防污涂料开发中必须解决的一个挑战。使用计算技术来更好地了解可用的催化途径，并优化碱催化剂和任何掺杂元素的系统，可以显著提高识别和优化候选材料的效率。

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.