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

摘要模拟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。即使是现代的超级计算机，如此大的动态范围也只能通过执行多尺度建模才能实现，这种建模以自洽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、计算和数据挖掘的进步开始为软物质和聚合物及其纳米到宏观尺度的组装的合理设计提供基础。在不同尺度上适用的不同方法的接口以及在管理由多尺度模拟和高通量实验的串联使用产生的海量数据集方面仍然存在许多挑战，包括建立数据收集、数据挖掘和分析以及存储的标准。这一奖项支持为将在加州大学举办的研讨会提供支持，圣巴巴拉分校(UCSB)就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发表了演讲。不同的参与者将来自学术物理、化学和材料工程学科，以及来自生物和应用数学等协同领域的代表。大约10%的拟议参与者来自美国以外的国家，其中一些人受雇于行业或具有行业经验。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)确定与软材料和聚合物的第一原理设计相关的主要理论和计算挑战；(Ii)确定解决这些挑战所需的必要工具/方法以及开发方法所需的步骤；(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；以及(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。讲习班将包括确定与生物、能源生产、储存和转化以及水净化和再利用等其他领域接轨的机会；确定对工业具有重要意义的材料设计问题和加强学术界-工业-国家实验室伙伴关系的方法；以及教育下一代科学家以便在这一科学前沿有效工作的战略。一份报告将对研讨会进行总结，并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.