U.S.-Romanian Research on Soft Computing Approaches to Modeling Metal Chemistry for Catalysis Applications

这个由孟菲斯大学的Thomas Cundari和克鲁日纳波卡大学的Horia Pop和Costel Sarbu合作的美国-罗马尼亚项目的特点是开发和测试用于过渡金属（TM）化学建模的新型软计算（SC）方法。罗马尼亚合作伙伴带来了模糊集理论的经验，而孟菲斯小组在开发传统量子和经典TM化学建模方法方面贡献了重要的专业知识。他们计划的化学研究重点是鉴定用于功能化烯烃直接聚合的新型Ziegler-Natta催化剂，并以此作为改进化学数据库SC分析方法的测试工具。延伸到其他化学系统，包括：a)过渡金属催化碳氢化合物氧化，b)双核TM催化碳氢键活化。如果成功，结果将导致设计无机和有机金属材料的改进手段，用于催化，先进材料和有毒金属的环境修复等领域的各种应用。该化学项目通过使美国和中欧的专家能够在共同感兴趣和能力强的领域结合互补的人才和共享研究资源，实现了推进科学知识的计划目标。

INT 0077531CundariThis U.S.-Romanian project between Thomas Cundari of the University of Memphis and Horia Pop and Costel Sarbu of Babes-Bolyai University Cluj-Napoca features development and testing of novel soft computing (SC) approaches for use in modeling of transitional metal (TM) chemistry. The Romanian partners bring experience with fuzzy set theory to the effort while the Memphis group contributes significant expertise in development of traditional quantum and classical methods for modeling TM chemistry. Their planned chemical research focuses on identification of novel Ziegler-Natta catalysts for direct polymerization of functionalized olefins and in so doing should serve as a test vehicle for improved methods for SC analysis of chemical databases. Extensions to other chemical systems are intended and include: a) transition metal-catalyzed oxidation of hydrocarbons, and b) dinuclear TM catalysis for carbon-hydrogen bond activation. If successful, results should lead to an improved means for designing inorganic and organometallic materials for a variety of applications in areas such as catalysis, advanced materials and environmental remediation of toxic metals. This chemistry project fulfills the program objective of advancing scientific knowledge by enabling experts in the United States and Central Europe to combine complementary talents and share research resources in areas of strong mutual interest and competence.