GOALI: Molecular modeling of confined nano-phases: pressure enhancement, diffusion and electrical double layers

[1160515] gubbins, Keith e . GOALI项目涉及北卡罗莱纳州立大学（NCSU）和Quantachrome Instruments（表征纳米结构材料仪器的领先制造商）的研究人员之间的校企合作。这个项目的目的是研究纳米多孔材料中限制对压力增强、扩散、相变和超级电容器性能的影响，使用真实的材料原子模型。对这些效应的基本理解将有助于为特定应用优化材料。所研究的材料有碳化物衍生碳、介孔碳和氧化物、分层碳和氧化物。特别感兴趣的应用是这些材料在扩散分离、化学反应和超级电容器中的应用。该项目将涉及与中国杭州浙江大学的研究人员（王琦教授和刘应春教授及其同事）合作研究纳米孔的扩散；香港大学（陈光裕教授及其同事）研究碳基超级电容器；和信州大学（Kaneko Katsumi教授）的压力增强效应。这些材料的制备以及结构和吸附的实验研究将由Quantachrome Instruments和香港大学的研究人员进行，这些数据将提供给NCSU的研究人员。Quantachrome的科学家还将为NCSU进行的建模工作提供方向建议。NCSU的研究人员将开发和测试新的模拟方法来模拟这些材料，并研究约束对受限纳米相性能的影响。特别是，蒙特卡罗和分子动力学模拟将被用于研究这些材料的吸附、压力增强和扩散。对于碳材料，将进行分子模拟以确定其作为超级电容器的用途，包括研究孔隙结构中的电容、功率密度和扩散，目的是了解孔隙设计对性能的影响。知识价值。在这项工作中正在开发的现实模型将使对材料的限制和性质对吸附、相变、扩散、反应和电极性能的影响的基础研究成为可能。最近，我们已经证明，在碳和硅的纳米相中存在非常高的压力（数万巴），对这种效应的研究有望为许多约束效应提供新的见解。更广泛的影响。对这些新型纳米多孔材料中纳米相行为的更好理解将影响广泛的技术，对新型生物和化学传感器、纳米反应器、能量存储介质、燃料电池和超级电容器电极以及纳米结构催化剂的设计至关重要。通过与中国、香港和日本的研究人员的积极合作，研究该项目的研究生将学习现代多尺度建模方法，并获得国际合作研究的经验。

Abstract1160515Gubbins, Keith E.This GOALI project involves university-industry collaboration between researchers at North Carolina State University (NCSU) and at Quantachrome Instruments, a leading maker of instruments for characterizing nano-structured materials. The aim of this project is to investigate the effects of confinement in nanoporous materials on pressure enhancement, diffusion, phase changes and supercapacitor performance, using realistic atomistic models of the materials. Fundamental understanding of these effects will assist in optimization of the materials for specific applications. The materials to be studied are carbide-derived carbons, mesoporous carbons and oxides, and hierarchical carbons and oxides. Applications of particular interest are the use of these materials for diffusional separations, chemical reactions and supercapacitors. This project will involve cooperative research with researchers in Zhejiang University in Hangzhou (Professors Wang Qi and Liu Ying-Chun and coworkers) in China on diffusion in nanopores; the University of Hong Kong (Professor Kwong-Yu Chan and coworkers) on carbon-based supercapacitors; and Shinshu University (Professor Katsumi Kaneko) on pressure enhancement effects. Preparation of these materials and experimental studies of structure and adsorption on them will be performed by researchers at Quantachrome Instruments and University of Hong Kong, and this data will be provided to the NCSU researchers. Quantachrome scientists will also offer advice on directions for the modeling work carried out at NCSU. The NCSU researchers will develop and test new simulation methodologies to model these materials and study effects of confinement on the properties of confined nano-phases. In particular, Monte Carlo and molecular dynamics simulations will be carried out to study adsorption, pressure enhancement and diffusion in these materials. In the case of the carbon materials, molecular simulations will be carried out to determine their use as supercapacitors, including studies of capacitance, power density and diffusion in the pore structures, with the aim of understanding the influence of pore design on performance. Intellectual Merit. The realistic models that are being developed in this work will make possible fundamental investigations of the influence of confinement and nature of the material on adsorption, phase changes, diffusion, reactions and electrode performance. Recently, we have demonstrated that very high pressures (tens of thousands of bars) exist in confined nanophases within carbons and silicas, and studies of this effect are expected to provide new insight into many confinement effects. Broader Impact. Improved understanding of the behavior of nano-phases confined within these novel nano-porous materials will impact a broad range of technologies, and is essential to the design of new biological and chemical sensors, nano-reactors, energy storage media, electrodes for fuel cells and supercapacitors, and nano-structured catalysts. The graduate students working on this project will learn modern multi-scale modeling methods, and will gain experience of international cooperative research through our active collaborations in this area with the researchers in China, Hong Kong and Japan.