Short Course on Multi-Scale Computational Approaches for Simulating Polymers and Soft Matter: From Atomistic to Mesoscale

技术摘要该奖项支持在2014年3月的美国物理学会会议上组织一个关于现代计算技术在聚合物和软材料模型中的应用的短期课程。这套讲座是为广大听众设计的，包括研究生、博士后研究员、教职员工和工业科学家。讲座将涵盖蒙特卡罗和分子动力学模拟、原子论和粗粒模型，以及经典密度泛函理论和建模等主题。在基本概念之后，将介绍现代模拟包以及如何有效地使用具有新体系结构的计算机。演示文稿将包括如何设置和运行模拟的实用建议。这一系列讲座将为以基本了解聚合物和软材料的性质为目标的多种长度和时间尺度的建模奠定基础。讨论的主题将使参与者能够充分选择和应用计算工具来模拟聚合物和软材料，并在“按设计提供材料”的方法中利用这些工具。将共同努力，通过与美国物理学会职业和多样性项目办公室以及克莱姆森大学的准入和公平团队合作，在课程广告上招募代表人数不足的少数族裔。这一短期课程将为下一代计算科学家提供教育材料，这将显著推动新材料的计算设计。非技术摘要该奖项支持在2014年3月的美国物理学会会议上组织一门短期课程，内容是应用适当的计算技术对聚合物和软材料进行建模。这套讲座是为广大听众设计的，包括研究生、博士后研究员、教职员工和工业科学家。这一系列讲座将为理解聚合物和软材料的性质提供多个长度和时间尺度的建模基础。在基本概念之后，将介绍现代模拟包以及如何有效地使用具有新体系结构的计算机。演示文稿将包括如何设置和运行模拟的实用建议。讨论的主题将使参与者能够选择和应用适当的计算工具来模拟聚合物和软材料。从本课程中获得的技能为通过计算设计具有所需性能的新材料提供了一块垫脚石。将共同努力，通过与美国物理学会职业和多样性项目办公室以及克莱姆森大学的准入和公平团队合作，在课程广告上招募代表人数不足的少数族裔。这门短期课程将为下一代计算科学家提供教育材料，这将显着促进新材料的计算设计。

Technical AbstractThis award supports organization of a short course at the 2014 March Meeting of the American Physical Society on applications of modern computational techniques to model polymers and soft materials. The set of lectures is designed for a broad audience including graduate students, postdoctoral fellows, faculty, and industrial scientists. The lectures will cover topics on Monte Carlo and Molecular Dynamics simulations, atomistic and coarse grained models, and classical density functional theory and modeling. The basic concepts will be followed by presentations of modern simulation packages and how to effectively use computers with new architectures. Presentations will include practical advice of how to set up and run simulations. Together this series of lectures will provide a foundation for multiple length and time scale modeling targeting fundamental understanding of properties of polymeric and soft materials. The discussed topics will enable the participants to adequately choose and apply computational tools to model polymeric and soft materials and utilize these tools in "Materials by Design" approach. Concerted efforts will be made to recruit underrepresented minorities by working together on course advertisement with the office of Career and Diversity Programs of the American Physical Society and the Access and Equity team at the Clemson University. This short course will provide educational materials for the next generation of computational scientists which will significantly advance computationally enabled design of new materials.Nontechnical AbstractThis award supports organization of a short course at the 2014 March Meeting of the American Physical Society on applications of appropriate computational techniques to model polymers and soft materials. The set of lectures is designed for a broad audience including graduate students, postdoctoral fellows, faculty, and industrial scientists. Together this series of lectures will provide a foundation for multiple length and time scale modeling targeted towards understanding properties of polymeric and soft materials. The basic concepts will be followed by presentations on modern simulation packages and how to effectively use computers with new architectures. Presentations will include practical advice of how to set up and run simulations. The discussed topics will enable the participants to choose and apply appropriate computational tools to model polymeric and soft materials. The skills obtained from this course provide a stepping stone toward computationally enabled design of new materials with desired properties. Concerted efforts will be made to recruit underrepresented minorities by working together on course advertisement with the office of Career and Diversity Programs of the American Physical Society and the Access and Equity team at the Clemson University. This short course will provide educational materials for the next generation of computational scientists which will significantly advance computationally enabled design of new materials.