Collaborative Research: Confinement and Surface Effects on Heterogeneous Reactions with Diffusion in Nano-Porous Materials

合作研究：纳米多孔材料中非均相扩散反应的约束和表面效应

• 批准号: 1012780
• 负责人: Keith Gubbins
• 金额: $ 37万
• 依托单位: North Carolina State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1012780&HistoricalAwards=false
• 关键词: Collaborative; Research; Confinement; Surface; Effects

Keith Gubbins of North Carolina State University and Liping Huang of Rensselaer Polytechnic Institute are receiving an award from the Theory, Models and Computational Methods program of the Chemistry Division. The project goal is the development and application of novel simulation methods for the discovery of confinement and surface effects on heterogeneous reactions with diffusion in nano-porous materials. The focus of the study is to provide a molecular level understanding of the mechanisms of adsorption, diffusion and reaction as well as the interplay among them. To that end, a suite of methods spanning the electronic, atomistic and continuum scales are developed to treat simultaneously reaction, diffusion and adsorption. These methods are projected to combine density functional theory, time dependent density functional theory, advanced optimization techniques, non-equilibrium and rare event molecular dynamics, and continuum modeling, and are able to accommodate temperature and pressure gradients, thus simulating experimental conditions. Hence, the simulation strategy reuses existing codes within a novel multiscale approach.The research is at the interface of chemistry and materials engineering research and design. Improved multiscale methods for studying chemical reactions under realistic conditions provide a route to deeper understanding of the roles of diffusion and adsorption in heterogeneous reactions. The ability to predict the combined effect of these phenomena impacts a broad range of technologies, and is essential to the design of new reactive schemes for reducing energy demand and environmental impact. Graduate and undergraduate students working on this project learn modern multiscale modeling methods, and gain experience of international cooperative research through active collaborations with researchers in Japan, Poland, China and Hong Kong. Graduate students from under-represented groups are recruited through a bridging program and an existing AGEP program with HBCUs in the area, and through NCSU's Women in Science & Engineering program. At RPI, Huang is actively participating in New Visions: Math, Engineering, Technology and Science, a high school outreach program that provides advanced placement courses for students at rural schools in upstate New York.The award is co-funded by a pilot program of the Office of Cyberinfrastructure.

北卡罗来纳州立大学的 Keith Gubbins 和伦斯勒理工学院的 Liping Huang 获得了化学系理论、模型和计算方法项目的奖项。该项目的目标是开发和应用新型模拟方法，以发现纳米多孔材料中扩散非均相反应的限制和表面效应。研究的重点是提供对吸附、扩散和反应机制以及它们之间相互作用的分子水平理解。为此，开发了一套涵盖电子、原子和连续尺度的方法来同时处理反应、扩散和吸附。这些方法预计将结合密度泛函理论、时间相关密度泛函理论、先进的优化技术、非平衡和罕见事件分子动力学以及连续介质建模，并且能够适应温度和压力梯度，从而模拟实验条件。因此，模拟策略在新颖的多尺度方法中重用现有代码。该研究处于化学和材料工程研究和设计的界面。 改进的用于研究现实条件下化学反应的多尺度方法为更深入地了解非均相反应中扩散和吸附的作用提供了一条途径。预测这些现象的综合影响的能力会影响广泛的技术，对于设计新的反应方案以减少能源需求和环境影响至关重要。从事该项目的研究生和本科生学习现代多尺度建模方法，并通过与日本、波兰、中国和香港的研究人员的积极合作获得国际合作研究的经验。来自代表性不足群体的研究生是通过桥接计划和现有的 GEP 计划与该地区 HBCU 以及北卡罗来纳州立大学的科学与工程女性计划招募的。在 RPI，黄正积极参与新愿景：数学、工程、技术和科学，这是一项高中推广计划，为纽约州北部农村学校的学生提供先修课程。该奖项由试点计划共同资助网络基础设施办公室。