Theory and Computation for Templated Self Assembly in Soft Matter

西北大学的George Schatz获得了理论与计算化学项目的奖励，用于研究软物质结构，特别是表面有序结构中模板自组装的理论方法和建模软件。正在开发的理论方法适用于大范围长度和时间尺度的自组装。有些方法具有多尺度功能（意味着不同的长度尺度直接耦合在一个程序中），而其他方法则涉及顺序处理不同长度和大小的方法层次结构。该项目强调混合分子动力学/连续介质力学方法的发展，使系统的某些部分能够用头部（或部位）模型来描述，而其他部分则基于连续介质弹性理论。基于晶格的蒙特卡罗方法也正在开发中，它允许在存在其他成分的平衡浓度（使用大规范蒙特卡罗描述）的情况下描述混合物中某些成分的扩散过程（用动力学蒙特卡罗）。这项工作正在纳米科学领域产生更广泛的影响。

George Schatz of Northwestern University is supported by an award from the Theoretical and Computational Chemistry program for research on the development of theoretical methods and software for modeling of templated self-assembly in soft-matter structures, especially ordered structures at surfaces. The theoretical methods that are being developed are applicable to self-assembly over a wide range of length and time scales. Some of the methods have multiscale capabilities (meaning that different length scales are directly coupled in one program), while others involve a hierarchy of approaches that sequentially treat different lengths and sizes. The project emphasizes the development of mixed molecular dynamics/continuum mechanics methods that enable parts of the system to be described with bead (or site) models, while other parts are based on continuum elastic theory. Lattice-based Monte Carlo methods are also being developed that allow the description of diffusive processes (with kinetic Monte Carlo) of some components of a mixture in the presence of equilibrium concentrations (described using grand canonical Monte Carlo) of the other components. The work is having a broader impact on the field of nano science.