CAREER: Multi-Scale Modeling of Sol-Gel Materials

在这个由化学部和化学和运输系统部的理论和计算化学计划资助的职业奖中，Lev Gelb将开发模拟溶胶-凝胶材料和其他现实物质制备的新方法。 一个多尺度的方法集成分子和介观尺度的描述将被使用。 最初的重点将是原子现实模型的硅基多孔材料所产生的溶胶-凝胶合成。 这种材料的实例是可控孔玻璃、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，纳米薄膜和模板凝胶。 先进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。 在这项工作的教学组成部分Gelb将分子建模思想纳入化学课程，无论是通过分子建模课程，并通过努力将这些方法和思想纳入现有的大一化学和物理化学课程。 具体来说，他将开发一门新的计算化学“实践”课程以及用于课堂演示的复杂可视化工具，并将邀请本科生参与他的研究活动。模拟纳米材料结构的计算机模型和算法的开发是一个重要的研究领域。 这种模型在理解吸附和催化中发生的纳米级现象以及材料表征方面具有相当大的价值。 计算机生成的材料的特性允许计算与来自真实的材料的数据进行比较，并导致模拟技术的改进。 这些先进的模拟方法的应用，溶胶-凝胶材料的合理设计，在色谱，传感，催化和分离的影响。 该项目的教育部分可以通过提高他们的计算方法的知识，并使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.