Computational approaches towards the advancement of high temperature coatings

通过该项目解决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做出贡献。主要的重点将放在与焦炭在表面积聚及其随后的气化有关的计算研究机制上。碳非氧化物气化的机理和动力学尚不清楚，为了开发更有效的催化剂涂层，必须了解这些机理和动力学。为了了解金属碳化物的表面如何促进这种表面化学反应，将进行模拟。这样的研究从未进行过。该项目的第二个结果将是提供钢中cr损失的原子观点（形成cr剥蚀区）。扩展和未来的目标将是实施CAMOLTM G1/G2产品线的研究，这将为新SGX产品的开发和相关基合金的优化提供更多直接信息。高碳气化用非氧化物基催化剂体系的优化是高纯度烯烃防污涂料开发中必须解决的难题。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以及任何掺杂元素的系统，可以显着提高候选材料的识别和优化效率。

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.