CAREER: Multi-Scale Modeling of Sol-Gel Materials

在由化学学部的理论和计算化学项目以及化学和运输系统学部资助的CAREER奖中，Lev Gelb将开发模拟溶胶-凝胶材料和其他现实世界物质制备的新方法。将使用多尺度方法整合分子和中观尺度描述。最初的重点将放在由溶胶-凝胶合成产生的硅基多孔材料的原子现实模型上。这种材料的例子是控制孔玻璃，二氧化硅干凝胶和二氧化硅气凝胶。以后的工作将扩展到混合氧化物、非硅质材料、纳米级薄膜和模板凝胶组。复杂的表征方法将用于比较模型和实验材料，这些方法将应用于薄膜和模板等新领域。在这项工作的教学部分，Gelb将把分子建模的思想引入化学课程，既通过分子建模的课程，也通过努力将这些方法和思想纳入现有的新生化学和物理化学课程。具体来说，他将开发一门新的“动手”计算化学课程，以及用于课堂演示的复杂可视化工具，他将邀请本科生参与他的研究活动。发展模拟纳米尺度材料结构的计算机模型和算法是一个重要的研究领域。这些模型在理解纳米级吸附和催化现象以及材料表征方面具有相当大的价值。计算机生成材料的特性允许将计算结果与真实材料的数据进行比较，并对模拟技术进行改进。将这些先进的模拟方法应用于溶胶-凝胶材料的合理设计，在色谱、传感、催化和分离等领域具有重要意义。该项目的教育部分可以通过提高他们对计算方法的知识和让他们接触可视化技术来影响化学学生。

In this CAREER award funded by the Theoretical and Computational Chemistry Program in the Chemistry Division and the Division of Chemical and Transport Systems, Lev Gelb will develop novel methods for simulating the preparation of sol-gel materials and other real-world substances. A multi-scale approach integrating molecular and meso-scale descriptions will be used. The initial focus will be on atomically realistic models of silica based porous materials generated by sol-gel synthesis. Examples of such materials are controlled-pore glasses, silica xerogels and silica aerogels. Later work will be extended to the group of mixed oxides, non-siliceous materials, nanoscale thin films, and templated gels. Sophisticated characterization methods will be used to compare model and experimental materials, and these methods will be applied to new areas such as thin films and templating. In the teaching component of this work Gelb will bring molecular modeling ideas into the chemistry curriculum, both through a course in molecular modeling and through efforts to incorporate these methods and ideas into existing freshman chemistry and physical chemistry courses. Specifically, he will develop a new "hands-on" course in computational chemistry as well as sophisticated visualization tools for in-class demonstrations, and he will invite undergraduate students to participate in his research activities.The development of computer models and algorithms for simulating nanoscale material structure is an important research area. Such models have considerable value in understanding nanoscale phenomena occurring in adsorption and catalysis, as well as in the context of materials characterization. The characterization of the computer-generated materials allows comparison of calculations with data from real materials and results in a refinement of the simulation techniques. The application of these advanced simulation methods to the rational design of sol-gel materials has implications in chromatography, sensing, catalysis and separations. The educational component of the project can be expected to impact chemistry students by improving their knowledge of computational methods and exposing them to visualization techniques.