Theory and computation for self-assembly in soft matter

西北大学的乔治·沙茨得到了化学系理论和计算化学项目的一个奖项的支持，他利用包括量子力学、经验势模型在内的理论方法，研究了各种多功能纳米材料在各种化学过程中的自组装过程。（原子和粗粒），分子动力学和统计力学建模的基础上动力学蒙特卡罗和配置偏置蒙特卡罗方法。感兴趣的自组装过程包括机械诱导自组装，在金纳米颗粒上形成化学吸附的芳基，烷烃和DNA硫醇盐，以及两亲物自组装以制造胶束和纤维中的问题。PI积极参与广泛的活动，以传达这一研究计划和纳米技术的兴奋，科学，以更广泛的受众，并培养学生在计算纳米科学中使用的理论方法。 从这个研究计划中选择的项目已被纳入一般化学实验室和讲座，每年给数百名学生在西北。其中一些软件正在开发成方便用户的软件，网址是www.nanohub.org，该网站提供图形前端和网格计算后端功能。

George Schatz of Northwestern University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to study self-assembly processes for a variety of multifunctional nanomaterials in a variety of chemical processes using theoreticalmethods that include quantum mechanics, empirical potential models (both atomistic and coarse-grained), molecular dynamics, and statistical mechanical modeling based on kinetic Monte Carlo and configuration-biased Monte Carlo methods. The self assembly processes of interest include problems in mechanically induced self assembly, the formation of chemisorbed aryl, alkane and DNA thiolates on gold nanoparticles, and amphiphile self-assembly to make micelles and fibers.In terms of broader impacts, the PI is actively involved in a wide range of activities to communicate this program of research and the excitement of nano-science to broader audiences and to train students in the theoretical methods used in computational nanoscience. Selected projects from this research program have been incorporated into general chemistry labs and lectures that are given to hundreds of students at Northwestern each year. Some of the software is being developed into user-friendly software at www.nanohub.org, which is a site that provides a graphics front-end, and gridcomputing backend capabilities.