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.

摘要1160515Gubbins，Keith E。这个 GOALI 项目涉及北卡罗来纳州立大学 (NCSU) 和 Quantachrome Instruments（纳米结构材料表征仪器领先制造商）的研究人员之间的大学-工业合作。该项目的目的是利用材料的真实原子模型，研究纳米多孔材料中的限制对压力增强、扩散、相变和超级电容器性能的影响。对这些效应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分级碳和氧化物。特别令人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。该项目将与中国杭州浙江大学的研究人员（王琪教授和刘迎春教授及其同事）合作研究纳米孔中的扩散；香港大学（Kwong-Yu Chan 教授及其同事）研究碳基超级电容器；和信州大学（Katsumi Kaneko 教授）关于压力增强效果。这些材料的制备以及结构和吸附的实验研究将由康塔仪器公司和香港大学的研究人员进行，这些数据将提供给北卡罗来纳州立大学的研究人员。康塔科学家还将就北卡罗来纳州立大学进行的建模工作的方向提供建议。北卡罗来纳州立大学的研究人员将开发和测试新的模拟方法来对这些材料进行建模，并研究约束对约束纳米相特性的影响。特别是，将进行蒙特卡罗和分子动力学模拟来研究这些材料的吸附、压力增强和扩散。就碳材料而言，将进行分子模拟以确定其作为超级电容器的用途，包括研究电容、功率密度和孔结构中的扩散，目的是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对吸附、相变、扩散、反应和电极性能的影响进行基础研究成为可能。最近，我们证明了碳和二氧化硅内的受限纳米相中存在非常高的压力（数万巴），并且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。更好地了解这些新型纳米多孔材料中纳米相的行为将影响广泛的技术，并且对于新型生物和化学传感器、纳米反应器、储能介质、燃料电池电极的设计至关重要和超级电容器以及纳米结构催化剂。从事该项目的研究生将学习现代多尺度建模方法，并将通过我们与中国、香港和日本研究人员在该领域的积极合作获得国际合作研究的经验。