Theory and computation for self-assembly in soft matter

西北大学的George Schatz获得了化学系理论与计算化学项目的奖励，研究各种多功能纳米材料在各种化学过程中的自组装过程，使用的理论方法包括量子力学、经验势能模型（原子和粗粒度）、分子动力学、以及基于动力学蒙特卡罗和构型偏差蒙特卡罗方法的统计力学建模。感兴趣的自组装过程包括机械诱导的自组装问题，在金纳米颗粒上形成化学吸附的芳基，烷烃和DNA硫酸盐，以及两亲性自组装以形成胶束和纤维。就更广泛的影响而言，PI积极参与各种活动，向更广泛的受众传播这一研究项目和纳米科学的兴奋，并培训学生在计算纳米科学中使用的理论方法。从这个研究项目中选出的一些项目已经被纳入了普通化学实验室，并每年向西北大学的数百名学生进行讲座。一些软件正在开发成用户友好的软件，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.