Theory and Computation for Templated Self Assembly in Soft Matter

西北大学的乔治·沙茨获得了理论与计算化学项目的一项奖励，该项目旨在研究软物质结构中模板自组装建模的理论方法和软件的发展，特别是表面的有序结构。 正在开发的理论方法适用于自组装在很宽的范围内的长度和时间尺度。一些方法具有多尺度能力（这意味着不同的长度尺度直接耦合在一个程序中），而另一些方法则涉及顺序处理不同长度和大小的方法的层次结构。该项目强调混合分子动力学/连续介质力学方法的发展，使系统的部分被描述与珠（或网站）模型，而其他部分是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，允许在其他组分的平衡浓度（使用巨正则蒙特卡罗描述）存在下描述混合物的某些组分的扩散过程（使用动力学蒙特卡罗）。 这项工作对纳米科学领域产生了更广泛的影响。

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.