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

该奖项支持在2014年3月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建模中的应用的短期课程。这套讲座是为广泛的听众设计的，包括研究生，博士后研究员，教师和工业科学家。讲座将涵盖蒙特卡罗和分子动力学模拟，原子和粗粒度模型，以及经典密度泛函理论和建模。在基本概念之后，将介绍现代仿真软件包以及如何有效地使用具有新架构的计算机。演示将包括如何设置和运行模拟的实用建议。这一系列的讲座将为多长度和时间尺度的建模提供基础，目标是对聚合物和软材料性质的基本理解。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“材料设计”方法中利用这些工具。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，共同努力招募代表性不足的少数族裔。这门短期课程将为下一代计算科学家提供教育材料，这将大大推进新材料的计算设计。该奖项支持在2014年3月美国物理学会会议上组织一个关于适当计算技术在聚合物和软材料建模中的应用的短期课程。这套讲座是为广泛的听众设计的，包括研究生，博士后研究员，教师和工业科学家。这一系列的讲座将为多长度和时间尺度的建模提供基础，以理解聚合物和软材料的性质。在基本概念之后，将介绍现代仿真软件包以及如何有效地使用具有新架构的计算机。演示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具有所需性能的新材料的计算设计提供了踏脚石。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，共同努力招募代表性不足的少数族裔。这门短期课程将为下一代计算科学家提供教育材料，这将大大推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.