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

GOALI：受限纳米相的分子建模：压力增强、扩散和双电层

• 批准号: 1160151
• 负责人: Keith Gubbins
• 金额: $ 44万
• 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: 2012
• 资助国家: 美国
• 起止时间: 2012-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1160151&HistoricalAwards=false
• 关键词: GOALI; Molecular; modeling; confined; nano

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.

Abstract1160515Gubbins，Keith E.这个守门员项目涉及北卡罗来纳州立大学（NCSU）研究人员与Quantachrome Instruments之间的研究人员合作，这是纳米结构材料的领先工具制造商。该项目的目的是使用材料的逼真的原子模型研究纳米多孔材料对压力增强，扩散，相变和超级电容器性能的影响。对这些影响的基本了解将有助于优化特定应用的材料。要研究的材料是碳化物衍生的碳，介孔碳和氧化物以及等级碳和氧化物。特别感兴趣的应用是将这些材料用于扩散分离，化学反应和超级电容器。该项目将涉及与杭州大学的研究人员（Wang Qi and Liu Ying-Chun教授和同事）在纳米波尔斯的扩散方面的合作研究；香港大学（Kwong-Yu Chan教授和同事），涉及碳的超级电容器；以及新月大学（Katsumi Kaneko教授）对增强效应的影响。这些材料的准备以及对它们的结构和吸附的实验研究将由Quantachrome Instruments和Hong Kong大学的研究人员进行，并将这些数据提供给NCSU研究人员。 Quantachrome科学家还将在NCSU进行的建模工作方向提供建议。 NCSU的研究人员将开发和测试新的仿真方法，以对这些材料进行建模和研究对受限纳米强调特性的影响。特别是，将进行蒙特卡洛和分子动力学模拟，以研究这些材料中的吸附，压力增强和扩散。在碳材料的情况下，将进行分子模拟以确定其用作超级电容器的用途，包括对孔结构中电容，功率密度和扩散的研究，以了解孔设计对性能的影响。智力优点。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的影响对吸附，相变，扩散，反应和电极性能的影响进行基本研究。最近，我们已经证明，碳和硅内的受约束纳米相间存在很高的压力（成千上万的棒），并且对这种作用的研究有望提供对许多限制效应的新见解。更广泛的影响。对这些新型纳米孔材料中局限于纳米量的行为的了解的了解将影响广泛的技术，对于设计新的生物学和化学传感器，纳米反应器，储能介质，燃料电池和超级电容器电极的设计至关重要，以及纳米结构化的催化剂。从事该项目的研究生将学习现代的多尺度建模方法，并通过与中国，香港和日本的研究人员在该领域的积极合作来获得国际合作研究的经验。