NER: Molecular Modeling of Self-Assembled Nanostructures on Surfaces and in Narrow Pores

纳米结构在表面和多孔介质中的自组装已经得到了广泛的实验研究，并在光学和生物传感器、光刻、纳米器件的制造和仿生材料等方面具有广泛的应用前景。尽管有广泛的兴趣，但为这些体系开发理论和模拟方法的少数尝试对纳米结构的形成和主要变量(表面活性剂结构、表面性质、温度、浓度等)的影响没有给出很好的解释。这个项目的目的是开展为期一年的可行性研究，以开发和评估一种新的多尺度分子模拟策略，以预测由非离子表面活性剂形成的纳米结构在平面和纳米孔中的平衡行为。模拟将结合从头算、原子模拟和离散格子蒙特卡罗模拟方法，覆盖从亚埃到数百纳米的尺寸范围。通过优化晶格离散化和分子间势，PI希望开发出一种方法，不仅可以预测形成的纳米结构，而且可以预测温度、组成、溶剂、表面活性剂结构、固体表面的性质和孔结构的形态对自组装结构的影响。挑战将是在模型中包含足够水平的分子细节和复杂性，同时保持足够的简单性，以便在当前的计算机上在合理的时间内进行计算。该方法的可行性将通过与实验数据的比较来评估。成功的标准将包括(A)正确预测性能行为(吸附、结构、聚集体大小、热)随温度、浓度、表面类型等变化的质量趋势，(B)与实验定量一致，以及(C)计算负担。

The self-assembly of nanostructures on surfaces and in porous media has been studied extensively by experiment, and is of interest in a wide range of applications, including optical and biological sensors, lithography, fabrication of nano-scale devices, and biomimetic materials. Despite this wide interest, the few attempts to develop theories and simulation methods for these systems give a poor account of the formation of the nano-structures and the effects of major variables (surfactant architecture, nature of surface, temperature, concentration, etc.) on them; some trends (e.g. temperature dependence) are predicted to be the opposite of those found experimentally.The aim of this project is to carry out a one year feasibility study to develop and evaluate a new multi-scale molecular simulation strategy to predict the equilibrium behavior of nano-structures formed from non-ionic surfactants on planar surfaces and in nano-pores. The simulations will cover size ranges from sub-Angstrom to hundreds of nanometers by using a combination of ab initio, atomistic simulation, and discretized lattice Monte Carlo simulation methods. By optimizing the lattice discretization and intermolecular potentials, the PI hopes to develop an approach that can predict not only the nanostructures that form, but the influence of temperature, composition, solvent, surfactant architecture, nature of the solid surface, and morphology of the pore structure, on the self-assembled structures. The challenge will be to include a sufficient level of molecular detail and sophistication in the model, while preserving sufficient simplicity that calculations can be made in a reasonable time on current computers.The feasibility of the method will be evaluated by comparison with experimental data. Criteria for success will include (a) correct prediction of qualitative trends of property behavior (adsorption, structures, aggregate size, heats) with variation in temperature, concentration, type of surface, etc., (b) quantitative agreement with experiment, and (c) computational burden of the calculations.