ITR: Multiscale Molecular Simulation Tools for Polymer/Nanoparticle Suspensions

犹他大学的Grant Smith和Dmitry Bedrov以及芝加哥大学的Jacek Dudowicz和Karl Freed得到了化学部门和材料研究部门的支持，通过信息技术研究项目开发了多尺度分子模拟工具，适用于模拟聚合物/纳米颗粒悬悬液。与原子模拟相比，由此产生的工具将提供几个数量级的加速。应用旨在通过调整纳米颗粒之间的距离来设计纳米结构材料的性能。这些工具将通过犹他大学和美国国家标准与技术研究所的网站向社区提供。多尺度模拟领域还比较年轻，需要一套通用的工具作为比较的标准。这项研究将开发这样的工具，并通过网站免费分发信息。应用包括了解如何修饰富勒烯可用于跨细胞膜作为药物传递的手段。

Grant Smith and Dmitry Bedrov of the University of Utah, and Jacek Dudowicz and Karl Freed of the University of Chicago are supported by the Chemistry Division and the Division of Materials Research through the Information Technology Research program to develop multiscale molecular simulation tools that are amenable to the simulation of polymer/nanoparticle suspensions. The resulting tools will offer speedups of several orders of magnitude in comparison to atomistic simulations. Applications are aimed at designing nanostructure material properties by tuning the distance between nanoparticles via the polymer materix. Tools will be made accessible to the community by distribution through websites at the University of Utah and the National Institute of Standards and Technology.The field of multiscale simulations is still relatively young and a common set of tools are required as a standard for comparisons. This research will develop such tools and distribute the information freely through web sites. Applications include understanding how modified fullerenes may be used to cross cell membranes as a means for drug delivery.