GOALI: Molecular Modeling of Confined Nano-Phases and Novel Nano-Porous Materials

GOALI：受限纳米相和新型纳米多孔材料的分子建模

• 批准号: 0932656
• 负责人: Keith Gubbins
• 金额: $ 37.5万
• 依托单位: North Carolina State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-10-01 至 2013-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0932656&HistoricalAwards=false
• 关键词: GOALI; Molecular; Modeling; Confined; Nano

0932656GubbinsThis is a GOALI project involving 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 develop and apply atomistic simulation methods to obtain realistic atomic models for several new classes of synthetic nanoporous materials, and to use these to investigate confined phases within these materials and to assist in optimization of the materials for specific applications. The materials to be studied are carbide-derived carbons, mesoporous carbons and silicas, and hierarchical carbons and silicas. These materials hold promise for energy-related applications in hydrogen storage, catalysis, microelectronics (mesoporous silicas), and as electrodes in fuel cells, batteries and supercapacitors (carbide-derived carbons, mesoporous and hierarchical carbons). Accurate and realistic atomic models of these materials are essential to the development of optimal material designs for these applications.Preparation of these materials and experimental studies of structure and adsorption on them will be performed by researchers at Quantachrome Instruments, 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 a new simulation methodology, Hybrid Reverse Molecular Dynamics, for building realistic atomistic models of these materials. Monte Carlo and molecular dynamics simulations will be carried out to study adsorption in these materials, and of diffusion in the carbide-derived carbons and hierarchical carbons and silicas. In the case of the carbon materials, molecular simulations will be carried out to determine their performance 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. Because these novel materials are not crystalline, a combination of atomistic simulation and experiment provides the best route to developing realistic atomic models of them. Existing models of such materials assume over-simplified pore geometries (slit or cylinder shaped) and are inadequate for predicting the behavior of adsorbed phases. The realistic models that are being developed will make possible fundamental investigations of the influence of confinement and nature of the material on adsorption, phase changes, diffusion, reactions and electrode performance. 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, hydrogen storage media, electrodes for fuel cells and batteries, and nano-structured catalysts. Graduate and undergraduate 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 researchers in Japan, Poland, China and Hong Kong. Graduate students from under-represented groups will be recruited through a bridging program and an existing AGEP program with nearby HBCUs.

这是一个目标项目，涉及北卡罗来纳州立大学(NCSU)和Quantachrome Instruments的研究人员与产业界的合作，Quantachrome Instruments是表征纳米结构材料的仪器的领先制造商。该项目的目的是开发和应用原子模拟方法，以获得几类新的合成纳米多孔材料的真实原子模型，并使用这些模型来研究这些材料中的受限相，并帮助优化特定应用的材料。要研究的材料有碳化物衍生碳、介孔碳和二氧化硅、分级碳和二氧化硅。这些材料有望在储氢、催化、微电子(介孔二氧化硅)以及燃料电池、电池和超级电容器(碳化物衍生碳、介孔和分级碳)中用作电极。这些材料的准确和真实的原子模型对于开发这些应用的最佳材料设计是至关重要的。这些材料的制备以及结构和吸附的实验研究将由Quantachrome Instruments的研究人员进行，这些数据将提供给NCSU的研究人员。Quantachrome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一种新的模拟方法--混合反向分子动力学，以建立这些材料的真实原子模型。蒙特卡罗和分子动力学模拟将被用来研究在这些材料中的吸附，以及在碳化物衍生的碳、分级碳和二氧化硅中的扩散。对于碳材料，将通过分子模拟来确定其作为超级电容器的性能，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。智力上的功绩。由于这些新材料不是结晶的，原子模拟和实验的结合为开发它们的真实原子模型提供了最佳途径。现有的此类材料模型假定孔几何结构过于简化(狭缝或圆柱形)，不足以预测吸附相的行为。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。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，并对设计新的生物和化学传感器、纳米反应器、氢存储介质、燃料电池和电池的电极以及纳米结构催化剂至关重要。参与该项目的研究生和本科生将学习现代多尺度建模方法，并将通过我们与日本、波兰、中国和香港的研究人员在该领域的积极合作获得国际合作研究的经验。来自代表性不足群体的研究生将通过一个衔接计划和与附近HBCU的现有AGEP计划进行招聘。