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

INT 0077531 Cundari美国-孟菲斯大学的托马斯昆达里和巴贝斯-波尔约大学克卢伊-纳波卡的霍里亚波普和科斯特尔萨布之间的罗马尼亚项目的特点是开发和测试新的软计算（SC）方法，用于过渡金属（TM）化学建模。 罗马尼亚的合作伙伴带来了模糊集理论的经验，而孟菲斯集团在开发传统的量子和经典方法建模TM化学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官能化烯烃直接聚合的新型齐格勒-纳塔催化剂，这样做应该作为改进化学数据库SC分析方法的测试工具。 预期延伸到其它化学体系，包括：a）烃的过渡金属催化氧化，和B）用于碳-氢键活化的双核TM催化。 如果成功的话，结果将导致设计无机和有机金属材料的各种应用领域，如催化，先进材料和有毒金属的环境修复的改进手段。该化学项目通过使美国和中欧的专家能够联合收割机互补人才并在共同感兴趣和能力强的领域共享研究资源来实现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.