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

项目摘要目标：约束纳米相和新型纳米多孔材料的分子模拟（CTS-0626031）这是一个GOALI项目，涉及北卡罗莱纳州立大学（NCSU）和Quantachrome仪器（表征纳米结构材料的领先仪器制造商）的研究人员之间的大学-工业合作。该项目的目的是开发和应用原子模拟方法来获得几种新型合成纳米多孔材料的真实原子模型，并使用这些方法来研究这些材料中的限制相，并协助优化材料的特定应用。所研究的材料包括模板介孔硅，以及最近报道的介孔碳（CMKs）、碳化物衍生碳和周期性介孔有机硅（PMOs）。这些材料在微电子（介孔硅）、燃料电池、电池和超级电容器（介孔碳、碳化物衍生碳）、储氢（碳化物衍生碳）、催化和色谱载体（有机硅）、传感器和环境修复（有机硅）等领域有着巨大的应用前景。这些材料的准确和真实的原子模型对于这些应用的最佳材料设计的发展至关重要。这些材料的制备和吸附实验研究将由Quantachrome Instruments的研究人员进行，这些数据将提供给NCSU的研究人员。Quantachrome的科学家还将为NCSU进行的建模工作提供方向建议。NCSU的研究人员已经开发了模板化介孔二氧化硅材料的现实模型，这是合成介孔碳的起点，并将开发蒙特卡罗（MC）模拟方法，模拟二氧化硅中这些碳的合成，然后是二氧化硅的去除和弛豫。将开发晶格和非晶格MC方法来模拟有机硅。通过MC和分子动力学模拟来研究其在这些材料中的吸附和扩散。知识价值。因为这些新材料不是晶体，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好的途径。这些材料的现有模型假设了过于简化的孔隙几何形状（狭缝或圆柱形），并且不足以预测吸附相的行为。正在开发的现实模型将使研究材料的限制和性质对吸附、相变、反应和扩散的影响成为可能。pmo提供了调整孔壁化学性质的可能性，以获得从亲水性到疏水性的一系列相互作用，而cmk将碳的理想特征（电导率，机械和热稳定性）与二氧化硅的理想特征（大孔隙，规则孔隙结构）结合起来。更广泛的影响。对这些新型纳米多孔材料中纳米相行为的更好理解将影响广泛的技术，对新型生物和化学传感器、纳米反应器、储氢介质、燃料电池和电池电极以及纳米结构催化剂的设计至关重要。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，并通过我们与法国、德国、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从与NCSU建立联系和项目的北卡罗莱纳州的学院和大学中招募。

Project AbstractGOALI: Molecular Modeling of Confined Nano-Phases and Novel Nano-Porous Materials (CTS-0626031)Keith Gubbins, North Carolina State Univ.; Matthias Thommes, Quantachrome, Instruments, Inc.This 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 of 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 templated mesoporous silicas, and the recently reported mesoporous carbons (CMKs), carbide-derived carbons and periodic mesoporous organosilicas (PMOs). These materials hold great promise for applications in microelectronics (mesoporous silicas), as electrodes in fuel cells, batteries and supercapacitors (mesoporous carbons, carbide-derived carbons), hydrogen storage (carbide-derived carbons), as catalytic and chromatographic supports (organosilicas), as sensors and in environmental remediation (organosilicas). 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 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 have already developed realistic models of templated mesoporous silica materials, which form the starting point in the synthesis of mesoporous carbons, and will develop Monte Carlo (MC) simulation methods that mimic the synthesis of these carbons within the silica, followed by silica removal and relaxation. Both lattice and off-lattice MC methods will be developed to model the organosilicas. MC and molecular dynamics simulations will be carried out to study adsorption and diffusion in these materials.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, reactions and diffusion. PMOs offer the possibility to tune the chemistry of the pore walls to obtain a range of interactions from hydrophilic to hydrophobic, while the CMKs combine desirable features of carbons (conductivity, mechanical and thermal stability) with those of silicas (large pores, regular pore structure).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 France, Germany, Poland, China and Hong Kong. Graduate students from under-represented groups will be recruited from colleges and universities in North Carolina with whom NCSU has established ties and programs.