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

北卡罗来纳州立大学的Keith Gubbins和伦斯勒理工学院的黄丽萍获得了化学学部理论、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的模拟方法，以发现纳米多孔材料中具有扩散的非均相反应的约束和表面效应。研究的重点是在分子水平上了解吸附、扩散和反应的机制以及它们之间的相互作用。为此，开发了一套跨越电子，原子和连续尺度的方法来同时处理反应，扩散和吸附。这些方法结合了密度泛函理论、随时间变化的密度泛函理论、先进的优化技术、非平衡和罕见事件分子动力学以及连续体建模，能够适应温度和压力梯度，从而模拟实验条件。因此，该仿真策略在一种新的多尺度方法中重用了现有的代码。本研究处于化学与材料工程研究与设计的交叉点。改进的多尺度方法在实际条件下研究化学反应，为深入理解扩散和吸附在非均相反应中的作用提供了途径。预测这些现象的综合影响的能力影响到广泛的技术，对于设计减少能源需求和环境影响的新反应方案至关重要。研究生和本科生通过与日本、波兰、中国和香港的研究人员积极合作，学习现代多尺度建模方法，并获得国际合作研究的经验。来自代表性不足群体的研究生通过桥接项目和现有的与该地区hbcu的AGEP项目，以及NCSU的女性科学与工程项目招收。在RPI，黄积极参与新视野：数学，工程，技术和科学，这是一个高中推广项目，为纽约州北部农村学校的学生提供先修课程。该奖项由网络基础设施办公室的一个试点项目共同资助。

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.