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

州立大学北卡罗来纳州的基思·古宾斯和伦斯勒理工学院的黄丽萍获得了化学系理论、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的模拟方法，用于发现限制和表面效应对纳米多孔材料中扩散的非均相反应的影响。该研究的重点是提供一个分子水平的吸附，扩散和反应的机制，以及它们之间的相互作用的理解。为此，开发了一套跨越电子，原子和连续尺度的方法，以同时处理反应，扩散和吸附。这些方法预计结合联合收割机密度泛函理论，时间依赖密度泛函理论，先进的优化技术，非平衡和稀有事件分子动力学，和连续模拟，并能够适应温度和压力梯度，从而模拟实验条件。因此，模拟策略重用现有的代码在一个新的多尺度的方法。该研究是在化学和材料工程研究和设计的接口。 改进的多尺度方法研究在现实条件下的化学反应提供了一条途径，以更深入地了解扩散和吸附在多相反应中的作用。预测这些现象的综合效应的能力影响了广泛的技术，并且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积极合作，获得国际合作研究的经验。从代表性不足的群体的研究生是通过一个桥接方案和现有的AGEP方案与HBCU在该地区招募，并通过NCSU的妇女在科学工程计划。在RPI，Huang积极参与New Visions：Math，Engineering，Technology and Science，这是一个高中外展计划，为纽约州北部农村学校的学生提供高级安置课程。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.