Polymer Physics Across Scales: Bridging Atomistic and Coarse-Grained Polymer Models

非技术性总结本研究项目的目的是发展理论和计算方法来模拟软聚合物材料跨越尺度的长度从单个分子到散装材料的规模。聚合物材料在我们的日常生活中无处不在，它们在几乎每个技术领域都发挥着重要作用。目前软聚合物材料行为的预测框架可以分为两种不同的哲学方法。第一种是基于详细的模型下降到原子水平，这些通常是计算上难以彻底发现的聚合物材料。第二种方法，更容易计算，是基于聚合物的低分辨率表示，从一般的物理行为的预测，但在分子水平的细节为代价。该研究项目旨在建立一个路线图，用于在这些不同的观点之间建立桥梁，利用每种方法的优势，同时避免其各自的缺点。其目标是能够研究以前不可能捕获的聚合物材料的广泛特性。该研究项目还为培训理论家和计算科学家提供了一个平台，他们将能够解决软材料中的各种基础和应用问题。该项目的研究和教育目标通过开发一个名为LABScI的动态计划得到了更广泛的推广。扩大科学教学的实验室活动。该计划开发和实施实验室科学和工程教学模块，用于正在接受儿童癌症和其他疾病治疗的高中生的教育。该计划在露西尔帕卡德儿童医院的医院学校进行试点，斯坦福大学的本科生和研究生参与制定该计划。正在进行的努力，旨在广泛传播这一计划，全国作为一个一般的实验室科学课程的医院，学校教育。为了实现这一目标，该项目将开发视频和在线教具，进一步促进实验室的实施。技术总结本研究项目的目的是发展理论和计算方法，以模拟软聚合物材料的长度尺度从单个分子到散装材料的规模。目前对聚合物材料的理解主要是基于粗粒度模型，但高性能计算模拟的发展提供了新的粒度细节水平，这对材料开发非常宝贵。在这些尺度之间架起桥梁是软材料物理学的一个标志性问题。PI旨在系统地结合不同层次的细节，以捕捉聚合物材料的多尺度行为。这项研究计划的基础工作将为聚合物材料的介观行为提供新的和关键的见解，这是许多技术应用材料现象的关键长度尺度。该项目旨在解决软材料自组装和热力学行为中的关键问题，这些问题需要通过确定一个中等规模的物理模型来弥合这些不同的观点，该模型适合理论分析，同时包含足够的颗粒细节以与详细的模型进行比较。半柔性聚合物被定义为具有连接这两个观点的详细程度，并且描述此类材料的统计行为的基础工作在此理论努力中充当关键输入。该研究计划通过以下方式解决半柔性聚合物溶液和材料的物理行为：（1）构建软件包以预测半柔性聚合物的热力学行为，（2）预测半柔性和波动对共聚物材料表现出结构和液晶有序的影响，以及（3）确定聚合物和溶剂有序对聚合物材料相行为的影响。这些关键领域的探索提供了可交付的工具和结果，直接与现有的软材料理论，计算和实验方法相结合。这一研究成果也可能为颗粒分子相互作用如何影响软聚合物材料的介观行为提供新的思路。该研究项目还为培养理论家和计算科学家提供了一个平台，他们将能够解决软材料中的各种基础和应用问题。该项目的研究和教育目标通过开发一个名为LABScI的动态计划得到了更广泛的推广。扩大科学教学的实验室活动。该计划开发和实施实验室科学和工程教学模块，用于正在接受儿童癌症和其他疾病治疗的高中生的教育。该计划在露西尔帕卡德儿童医院的医院学校进行试点，斯坦福大学的本科生和研究生参与制定该计划。正在进行的努力，旨在广泛传播这一计划，全国作为一个一般的实验室科学课程的医院，学校教育。为了实现这一目标，该项目将开发视频和在线教学辅助工具，以进一步促进实验室的实施。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis research project is aimed to develop theoretical and computational approaches to modeling soft polymeric materials across scales of length from the individual molecules to the scales of bulk materials. Polymeric materials are ubiquitous in our daily lives, and they play a significant role in virtually every technological area. The current predictive framework for the behavior of soft polymeric materials can be divided into two different philosophical approaches. The first is based on detailed models down to the level of atoms; these are frequently computationally intractable for exhaustive discovery of polymeric materials. The second, more computationally tractable approach, is based on low resolution representations of polymers from which general predictions of physical behavior can be made, but at the expense of molecular-level detail. This research project is aimed to build a roadmap for bridging between these disparate perspectives that leverages the strength of each approach while avoiding their individual shortcomings. The goal is to enable the study of a wide range of properties of polymeric materials that were previously impossible to capture. This research project also provides a platform for training theorists and computational scientists who will be able to tackle a diverse range of fundamental and applied problems in soft materials. The research and educational goals of this project are complemented by broader outreach through the development of a dynamic program called LABScI. Laboratory Activities for Broadened Scientific Instruction. This program develops and implements laboratory science and engineering teaching modules for the education of high school students that are being treated for childhood cancer and other illnesses. This program is piloted at the Hospital School at the Lucile Packard Children's Hospital with engagement from undergraduate and graduate students at Stanford to develop the program. Ongoing efforts aim to broadly disseminate this program nationally as a general laboratory science curriculum for hospital-school education. Towards this goal, this project will develop videos and online teaching aids that further enable the implementation of the labs. TECHNICAL SUMMARYThis research project is aimed to develop theoretical and computational approaches to modeling soft polymeric materials across scales of length from the individual molecules to the scales of bulk materials. Current understanding of polymeric materials is largely based on coarse-grained models, but the development of high-performance computational simulations offers new levels of granular detail that would be invaluable for materials development. Bridging these scales is a hallmark problem in soft-materials physics. The PI aims to systematically incorporate varying levels of detail to capture the multi-scale behavior in polymeric materials. The foundational work in this research program will offer new and critical insight into the mesoscopic behavior of polymeric materials, which is a crucial length scale for many material phenomena for technological applications. This project aims to tackle key problems in soft materials self-assembly and thermodynamic behavior that require bridging these disparate perspectives through identifying an intermediate-scale physical model that is amenable to theoretical analysis while containing sufficient granular detail to compare with a detailed model. Semiflexible polymers are defined to have a level of detail that bridge these two perspectives, and fundamental work in describing the statistical behavior of such materials acts as critical input in this theoretical effort. This research program addresses the physical behavior of semiflexible polymer solutions and materials by (1) building a software package to predict the thermodynamic behavior of semiflexible polymers, (2) predicting the impact of semiflexibility and fluctuations in copolymer materials exhibiting structural and liquid-crystalline order, and (3) determining the impact of polymer and solvent ordering in the phase behavior of polyelectrolyte materials. These key areas of exploration provide deliverable tools and results that interface directly with existing theoretical, computational, and experimental approaches in soft materials. This effort may also shed new light on how granular molecular interactions influence the mesoscopic behavior in soft polymeric materials.This research project also provides a platform for training theorists and computational scientists who will be able to tackle a diverse range of fundamental and applied problems in soft materials. The research and educational goals of this project are complemented by broader outreach through the development of a dynamic program called LABScI. Laboratory Activities for Broadened Scientific Instruction. This program develops and implements laboratory science and engineering teaching modules for the education of high school students that are being treated for childhood cancer and other illnesses. This program is piloted at the Hospital School at the Lucile Packard Children's Hospital with engagement from undergraduate and graduate students at Stanford to develop the program. Ongoing efforts aim to broadly disseminate this program nationally as a general laboratory science curriculum for hospital-school education. Towards this goal, this project will develop videos and online teaching aids that further enable the implementation of the labs.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.