Workshop on Opportunities in Theoretical and Computational Polymeric Materials and Soft Matter

建模现实的聚合物和软物质系统需要覆盖从纳秒到秒或分钟的时间间隔。即使使用现代超级计算机，如此宽的动态范围也只能通过执行多尺度建模来实现，这种建模以自一致的方式将原子分子模拟与粗粒度或基于场的模拟相结合。理论、建模、计算和数据挖掘方面的进步开始为软物质和聚合物的合理设计以及它们在纳米到宏观尺度上的组装提供基础。在将适合不同规模的不同方法连接起来，以及管理多尺度模拟和高通量实验串联使用产生的大量数据集方面，包括建立数据收集、数据挖掘和分析以及存储的标准，仍然存在许多挑战。该奖项支持为在加州大学圣巴巴拉分校（UCSB）举行的研讨会提供支持，该研讨会的主题是与聚合物和软材料的第一性原理设计相关的理论和模拟的机遇和挑战。参与者将广泛来自学术物理、化学和材料工程学科，以及来自生物学和应用数学等协同领域的代表。大约10%的拟参加人员来自美国以外的国家，其中一些人受雇于工业界或在工业界有经验。研讨会将于2013年10月20日（星期日）至10月22日（星期二）举行。研讨会旨在(i)确定与各类软材料和聚合物的第一性原理设计有关的主要理论和计算挑战；（ii）确定应对这些挑战所缺少的必要工具/方法，以及开发这些方法所需的步骤；（iii）构建理论、计算和实验如何协同作用以发现新材料的愿景；（iv）阐述实现更有效协同互动所需的理论进展和网络基础设施。讲习班将包括查明与生物、能源生产、储存和转换、水净化和再使用等其他领域相互联系的机会；识别对工业有重要意义的材料设计问题和加强学术-工业-国家实验室伙伴关系的方法；以及教育下一代科学家的策略，让他们接受培训，在这一科学前沿有效地工作。一份报告将对讲习班进行总结，并将分发给更广泛的社区。

SUMMARYModeling realistic polymeric and soft matter systems requires coverage of time intervals from nanoseconds to seconds or minutes. Even with modern supercomputers, such a wide dynamic range can only be achieved by performing multi-scale modeling that couples atomistic molecular simulations with coarse-grained or field-based simulations in a self-consistent manner. Advances in theory, modeling, computation, and data-mining are beginning to offer a foundation for the rational design of soft matter and polymers, and their assemblies at nanometer to macroscopic scales.Many challenges remain in interfacing disparate methods appropriate at different scales and in managing the massive data sets arising from tandem use of multi-scale simulations and high-throughput experimentation, including the establishment of standards for data collection, data mining and analysis, and storage.This award support provides support for a workshop to be held at the University of California, Santa Barbara (UCSB) on the topic of opportunities and challenges for theory and simulation related to the first-principles design of polymers and soft materials. A diverse group of participants will be drawn broadly from academic physics, chemistry, and materials engineering disciplines, along with representatives from synergistic fields such as biology and applied mathematics. Approximately 10% of the proposed participants are from outside the US and several are employed by or have experience in industry. The workshop will be held Sunday, October 20 through Tuesday, October 22, 2013.The workshop aims to (i) identify the major theoretical and computational challenges relating to the first-principles design of broad classes of soft materials and polymers; (ii) identify the missing tools/methods necessary to address these challenges and the steps required to develop the methods; (iii) construct a vision for how theory, computation, and experiment can interact synergistically to discover new materials; and (iv) elaborate the theoretical advances and cyber infrastructure needed to enable more effective synergistic interaction. The workshop will include the identification of opportunities that lie at the interfaces with other fields, such as biology, energy production, storage and conversion, and water purification and reuse; the identification of materials design problems of importance to industry and methods for strengthening academe-industry-national lab partnerships; and strategies for educating the next generation of scientists to be trained to work effectively at this scientific frontier. A report will summarize the workshop and be disseminated to the broader community.