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

基思E. Gubbins -北卡罗来纳州州立大学“GOALI：分子建模的限制纳米相和纳米多孔材料“该项目的目的是使用新的分子模拟方法，以获得现实的分子模型的纳米多孔材料，并使用这些派生新的和更准确的表征方法，并预测吸附的纳米相的行为。重点将放在活性炭和碳纳米管上。影响：活性炭是最广泛使用的工业吸附剂，但也是最难实验表征的纳米结构材料之一。碳纳米管在许多新技术中具有潜在的应用，包括用作纳米反应器和用于制造纳米结构材料（纳米复合材料、纳米线、一维晶体等）。该项目更广泛的方面包括培训两名研究生掌握现代多尺度分子模拟方法，在北卡罗来纳州立大学教授的跨学科研究生课程中纳入新方法和应用，并通过在科学期刊和小组网站上发表来传播结果。待开发的方法可以通过为开发新的纳米结构材料、纳米器件、传感器和纳米反应器提供基本理解而造福社会。 这是一个GOALI项目，涉及北卡罗来纳州州立大学和韦斯特瓦科查尔斯顿技术中心的研究人员之间的大学-工业合作。Westvaco将为在不同活化条件下由不同前体制备的一系列工业炭提供样品和表征数据，并对研究方向提出建议。研究将在三个方面进行：1. 分子模拟协议开发的现实分子模型的碳纳米管和活性炭的制备从一系列的前体和各种活化方法的建设。 对于活性炭，将使用基于混合蒙特卡罗方法的方法，该方法将模型与实验结构数据相匹配，但受多体分子间势的约束。2. 现有的材料表征方法的孔径分布，表面积，和膨胀体积进行了测试，使用模拟氮气吸附和吸附热在这些模型材料。改进的表征方法，将网络效应（连接）的发展。 在这些材料中的主机纳米相的冻结和熔化现象进行了研究，特别强调冻结温度，新的表面和约束驱动相，和相的详细结构的约束的效果。对这种现象的理解对于许多新的纳米结构材料的制造至关重要。

Keith E. Gubbins - North Carolina State University"GOALI: Molecular Modeling of Confined Nano-Phases and Nano-Porous Materials"The aim of this project is to use novel molecular simulation methodologies to obtain realistic molecular models of nanoporous materials, and to use these to derive new and more accurate characterization methods and to predict the behavior of adsorbed nano-phases. The emphasis will be on activated carbons and carbon nanotubes. Impact: Activated carbons are the most widely used industrial adsorbents, but are among the most difficult nano-structured materials to characterize experimentally. Carbon nanotubes have potential applications in many new technologies, including use as nano-reactors and for fabrication of nano-structured materials (nano-composites, nano-wires, one dimensional crystals, etc.). Broader aspects of the project include the training of two graduate students in modern, multi-scale molecular simulation methods, the inclusion of new methods and applications in an interdisciplinary graduate course taught at NC State University, and dissemination of the results via publication in scientific journals and the group web-site. The methods to be developed could benefit society by providing basic understanding for development of new nano-structured materials, nano-devices, sensors and nano-reactors. This is a GOALI project involving university-industry collaboration between researchers at North Carolina State University and at Westvaco's Charleston Technical Center. Westvaco will provide samples and characterization data for a series of industrial carbons prepared under different activation conditions and from different precursors, as well as advice on the direction of the research.Studies will be in three areas: 1. Molecular simulation protocols are developed for the construction of realistic molecular models of carbon nanotubes and of activated carbons prepared from a range of precursors and with a variety of activation methods. For activated carbons, methods based on a hybrid Monte Carlo method that matches the model to experimental structural data, subject to constraints imposed by the multi-body intermolecular potential, will be used. 2. Existing materials characterization methods for the pore size distribution, surface area, and micropore volume are tested using simulated nitrogen adsorption and heat of adsorption in these model materials. Improved characterization methods that incorporate network effects (connectivity) are developed.3. Freezing and melting phenomena of host nano-phases in these materials are studied, with particular emphasis on the effect of confinement on freezing temperature, new surface- and confinement-driven phases, and the detailed structure of the phases. An understanding of such phenomena is central to the fabrication of many new nano-structured materials.