CAREER: Multi-Scale Modeling of Sol-Gel Materials

职业：溶胶-凝胶材料的多尺度建模

• 批准号: 0241005
• 负责人: Lev Gelb
• 金额: $ 41.49万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2006-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0241005&HistoricalAwards=false
• 关键词: CAREER; Multi; Scale; Modeling; Sol

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.

在这个由化学部和化学与运输系统部的理论和计算化学项目资助的职业奖中，Lev Gelb 将开发用于模拟溶胶-凝胶材料和其他现实物质制备的新方法。 将使用整合分子和介观尺度描述的多尺度方法。 最初的重点将是通过溶胶-凝胶合成生成的二氧化硅基多孔材料的原子真实模型。 此类材料的例子是可控孔玻璃、二氧化硅干凝胶和二氧化硅气凝胶。 后续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。 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中，盖尔布将通过分子建模课程以及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，将分子建模思想引入化学课程。 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，并且他将邀请本科生参与他的研究活动。用于模拟的计算机模型和算法的开发纳米材料结构是一个重要的研究领域。 这些模型对于理解吸附和催化中发生的纳米级现象以及材料表征具有相当大的价值。 计算机生成材料的表征可以将计算结果与真实材料的数据进行比较，从而改进模拟技术。 这些先进的模拟方法在溶胶-凝胶材料的合理设计中的应用对色谱、传感、催化和分离具有重要意义。 该项目的教育部分预计将通过提高化学学生的计算方法知识并使他们接触可视化技术来影响他们。