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.

0932656gubbinsthis是一个涉及北卡罗来纳州立大学（NCSU）研究人员与Quantachrome Instruments的研究人员之间的守门员项目，这是纳米结构材料的领先工具制造商。 该项目的目的是开发和应用原子模拟方法，以获取几种新的合成纳米多孔材料的逼真的原子模型，并使用它们来研究这些材料中的狭窄阶段，并帮助优化特定应用的材料。 要研究的材料是碳化物衍生的碳，介孔碳和硅，以及等级碳和硅。 这些材料有望在氢存储，催化，微电子硅（介孔硅）以及燃料电池，电池和超级电容器（碳化物衍生的碳，介孔和层次碳中的电极）中提供与能量相关的应用。 这些材料的准确和逼真的原子模型对于这些应用的最佳材料设计至关重要。这些材料的准备以及对它们的结构和吸附实验研究将由Quantachrome Instruments上的结构和吸附进行实验，并且将向NCSU研究人员提供此数据。 Quantachrome科学家还将在NCSU进行的建模工作方向提供建议。 NCSU研究人员将开发和测试一种新的仿真方法，即混合反向分子动力学，以构建这些材料的现实原子模型。 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，并在碳化物衍生的碳和分层碳和硅中扩散。 在碳材料的情况下，将进行分子模拟以确定其作为超级电容器的性能，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。 由于这些新型材料不是结晶，因此原子模拟和实验的结合为开发其逼真的原子模型提供了最佳途径。 此类材料的现有模型假设孔的几何形状（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。更广泛的影响。 对这些新型纳米孔材料中局限的纳米浓度的行为的了解得以提高，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，氢存储介质，用于燃料电池和电池的电极以及纳米结构的催化剂至关重要。 从事该项目的研究生和本科生将学习现代的多规模建模方法，并通过我们与日本，波兰，中国和香港的研究人员的积极合作来获得国际合作研究的经验。来自代表性不足小组的研究生将通过桥接计划和与附近HBCU的现有AGEP计划一起招募。