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.

在该职业奖中由化学和化学和运输系统部的理论和计算化学计划资助，Lev Gelb将开发新的方法来模拟Sol-Gel材料和其他现实世界的准备。 将使用整合分子和中尺度描述的多尺度方法。 最初的焦点将放在溶胶 - 凝胶合成产生的基于二氧化硅的多孔材料的原子现实模型上。 此类材料的例子是受控的孔玻璃，二氧化硅凝胶凝胶和二氧化硅气凝胶。 后来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。 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区域。 在这项工作的教学部分中，凝胶将通过分子建模课程以及将这些方法和思想纳入现有的新生化学和物理化学课程中的努力，将分子建模思想带入化学课程。 具体来说，他将开发一门新的计算化学课程以及用于课堂演示的精致可视化工具，他将邀请本科生参加他的研究活动。用于模拟纳米级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以及材料表征的背景下发生的纳米级现象具有相当大的价值。 计算机生成的材料的表征允许将计算与实际材料的数据进行比较，并导致模拟技术的改进。 这些高级仿真方法在溶胶 - 凝胶材料的合理设计中的应用对色谱，感应，催化和分离具有影响。 可以预期，该项目的教育组成部分通过提高计算方法的知识并将其暴露于可视化技术来影响化学学生。