CAREER: Kinetics and Engineering of Functional Nanoscale Organic-Inorganic Hybrids

这项职业资助结合了研究和教育方面的举措，使有机-无机杂化材料合成的控制更接近目前有机聚合物的控制水平。研究：有机-无机杂化材料的合成将采用现场动力学实验和计算机模拟相结合的方法进行研究。这些材料由烷氧基硅烷前体聚合过程中结合的有机和无机组分组成。在短期内，PI将专注于胺功能硅烷及其与常规二氧化硅形成前体的混合物。随后，他还将研究亚烷基桥和其他常见的官能团，如巯丙基硅烷。他计划开发和应用这些前体反应的动力学模型，捕捉组分之间和组分之间的反应竞争。他假设，环化反应形成小的(6到10个原子)环在这些前体的结构发展中起着重要作用。他将比较这些环与悬挂的有机物以及连接硅烷单元对的有机物对前体的影响。通过确定前体之间反应的动力学参数，他将定量地关联合成参数(单体、水和催化剂浓度、溶剂类型、添加速度等)。以及生长中的杂交种的分子同质性和结构。这些模型将需要连续和动态蒙特卡罗模拟，并可用于优化均质性。广泛影响：更好地理解有机改性乙醛硅烷的聚合动力学将影响用于各种应用的材料的合成，包括层析、催化、吸附、生物医学和牙科材料、环境修复和涂层。教育活动将包括开发无机材料化学和工程课程。这将是一门高级选修课，设计成与核心化学工程课程直接相关，并提供模块化的教学材料。PI还将在整个化学工程课程中实施计算工具，首先是为大学头两年的学生开设的一门课程，包括一门高级分子模拟选修课。

This CAREER grant combines research and educational initiatives in the area of bringing the control of organic-inorganic hybrid materials synthesis closer to the level of control currently enjoyed for organic polymers.Research:The synthesis of organic-inorganic hybrid materials will be investigated with a combination of in-situ kinetic experiments and computer modeling. These materials consist of organic and inorganic components combined during the polymerization of alkoxysilane precursors. In the short term, the PI will focus on amine-functional silanes and their mixtures with regular silica-forming precursors. Later he will also investigate alkylene bridges and other common functional groups such as mercaptopropylsilanes.He plans to develop and apply kinetic models of the reactions of these precursors, capturing the competition of reactions among and between components. He hypothesizes that cyclization to form small (6- to 10- atom) rings plays a significant role in the structure development of these precursors. He will compare the implications of these rings for precursors with dangling organics and with organics bridging pairs of silane units. By determining the kinetic parameters for reaction among and between the precursors, he will quantitatively relate synthesis parameters (monomer, water and catalyst concentrations, solvent type, addition rate, etc.) and the molecular homogeneity and structure of the growing hybrid. The models will require both continuum and dynamic Monte Carlo simulations, and can be used to optimize homogeneity.Broad Impact:Greater understanding of the polymerization kinetics of organically modified aloxysilanes will impact the synthesis of materials for diverse applications including chromatography, catalysis, adsorption, biomedical and dental materials, environmental remediation, and coatings.Educational activities will include the development of a course on inorganic materials chemistry and engineering. This will be an upper-level elective designed so that it is directly related to, and provides modular instructional materials for, core chemical engineering classes. The PI will also implement computational tools throughout the chemical engineering curriculum, starting with a course for students in their first two years of college, including an upper-level molecular simulation elective.