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Field-Theoretic Simulations: Polarization Phenomena and Coherent States

场论模拟：偏振现象和相干态

基本信息

批准号：
1822215
负责人：
Glenn Fredrickson
金额：
$ 41.55万
依托单位：
University of California-Santa Barbara
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2021-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1822215&HistoricalAwards=false
关键词：
Field Theoretic Simulations Polarization Phenomena

项目摘要

NONTECHNICAL SUMMARYThis award supports theoretical research, software development, and education aimed at understanding two broad classes of emerging soft materials: ion-containing polymers and supramolecular polymers. These are materials that have great promise in emerging technology areas such as batteries, fuel cells, and lightweight vehicles and aircraft. Polymers are large, linear molecules that are ubiquitous in daily life in the form of plastics, rubbers, and textiles. However, their properties and processing behavior can be significantly changed by the incorporation of ions (electrical charges) along their backbones, or by the introduction of small chemical units that can participate in reversible chemical bonds, such as hydrogen bonds. This project aims to develop the theoretical and computer simulation tools necessary to understand the physical properties of these systems and to tailor them for applications.Both types of polymer systems have defied conventional theoretical and computational approaches either because of the large size and high concentration of the polymers, or the complexity of the electrostatic charge interactions and reversible bonds. This project will tackle these difficulties by modeling the polymers using "field theory" frameworks adapted from the theoretical physics literature. The PIs will further develop numerical algorithms that enable efficient computer simulations of the polymer field theory models. The fundamental understanding and the software tools emerging from the project will accelerate the rational design of this fascinating class of soft materials.Broader impacts of the proposed research include a continuance of the PIs' involvement in graduate, undergraduate, and post-doctoral training in theoretical and computational polymer science. Theoretically-oriented students will be exposed to broader soft materials disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The knowledge gained under the proposed project will be leveraged through the Complex Fluids Design Consortium at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercially relevant polymer formulations. The participants will further contribute to the vibrant education and outreach programs of UCSB's Materials Research Science and Engineering Center.TECHNICAL SUMMARYThis award supports theoretical research, software development, and education aimed at understanding two broad classes of emerging soft materials: ion-containing polymers and supramolecular polymers This project will build on recent developments by the PIs of the "field-theoretic simulation" method, enabling direct numerical investigations of field theory models of polymers and soft materials without resorting to the mean-field approximation. The proposed research aims to make fundamental, transformative advances in understanding and methodology by providing a computationally efficient framework in which charge correlation and polarization phenomena can be explored without approximation in field-theoretic models. This will enable breakthrough studies of broad classes of ion- containing, inhomogeneous soft matter. A second thrust involves the development of "coherent states" field theory representations of supramolecular polymer models and robust numerical methods for simulating them. Such simulations will provide comprehensive guidelines for understanding the interplay of self-assembly and supramolecular bonding equilibria in this complex and emerging class of materials.In the context of polarizable field theory, models and efficient algorithms will be developed for simulating polymeric systems containing ions, permanent dipoles, and polarizable segments. These will be used to investigate the structure and phase behavior of ion-containing block copolymers, ionomers and polymeric ionic liquids, and inhomogeneous polyelectrolyte complexes. Electric field-induced phenomena in these important classes of systems will be further elucidated.The second thrust relates to coherent-states polymer field theory, a long neglected representation of interacting polymers inspired by second-quantized field theory. The proposed work aims to develop and optimize algorithms for simulations of coherent states models and apply those algorithms to fundamental studies of reversibly bonding, supramolecular polymers. The work will explore relationships between variables such as bonding equilibrium constants, stoichiometry and polymer architecture, and self-assembly behavior and thermodynamic properties. A focus will be on multi-component, inhomogeneous supramolecular systems, for which little understanding and few material design guidelines exist.Broader impacts of the proposed research include a continuance of the PIs' involvement in graduate, undergraduate, and post-doctoral training in theoretical and computational polymer science. Theoretically-oriented students will be exposed to broader soft materials disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The knowledge gained under the proposed project will be leveraged through the Complex Fluids Design Consortium at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercially relevant polymer formulations. The participants will further contribute to the vibrant education and outreach programs of UCSB's Materials Research Science and Engineering Center.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.

非技术性总结该奖项支持旨在了解两大类新兴软材料的理论研究、软件开发和教育：含离子聚合物和超分子聚合物。这些材料在电池、燃料电池、轻型车辆和飞机等新兴技术领域前景广阔。聚合物是大的线性分子，以塑料、橡胶和纺织品的形式在日常生活中随处可见。然而，通过沿着它们的骨架加入离子(电荷)，或者通过引入可以参与可逆化学键的小化学单元，例如氢键，可以显著改变它们的性质和加工行为。该项目旨在开发必要的理论和计算机模拟工具，以了解这些体系的物理性质并为应用量身定做。这两种类型的聚合物体系都挑战了传统的理论和计算方法，要么是因为聚合物的大尺寸和高浓度，要么是因为静电电荷相互作用和可逆键的复杂性。这个项目将通过使用改编自理论物理文献的“场论”框架对聚合物进行建模来解决这些困难。PI将进一步开发数值算法，使高聚物场理论模型能够进行高效的计算机模拟。从项目中产生的基本理解和软件工具将加速这类迷人的软材料的合理设计。拟议研究的广泛影响包括PI继续参与理论和计算聚合物科学的研究生、本科生和博士后培训。注重理论的学生将通过与加州大学伯克利分校化学工程、材料和化学实验小组的紧密结合，接触到更广泛的软材料学科。从提议的项目中获得的知识将通过UCSB的复杂流体设计联盟来利用，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业相关聚合物配方的计算设计。参赛者将进一步为加州大学伯克利分校材料研究科学和工程中心充满活力的教育和推广计划做出贡献。技术总结该奖项支持旨在了解两大类新兴软材料：离子聚合物和超分子聚合物的理论研究、软件开发和教育该项目将建立在PI的“场论模拟”方法的最新发展的基础上，使聚合物和软材料的场理论模型能够直接进行数值研究，而不需要求助于平均场近似。这项拟议的研究旨在通过提供一个计算高效的框架，在场论模型中无需近似即可探索电荷关联和极化现象，从而在理解和方法论方面取得根本性的、变革性的进展。这将使对含有离子的、不均匀的软物质的广泛类别的突破性研究成为可能。第二个推动力涉及发展超分子聚合物模型的“相干态”场论表示法和用于模拟它们的稳健的数值方法。这些模拟将为理解自组装和超分子成键平衡在这类复杂和新兴的材料中的相互作用提供全面的指导。在可极化场理论的背景下，将开发用于模拟包含离子、永久偶极和可极化链段的聚合物体系的模型和高效算法。这将被用来研究含离子嵌段共聚物、离聚体和聚合物离子液体以及非均相聚电解质络合物的结构和相行为。这些重要系统中的电场诱导现象将被进一步阐明。第二个推动力涉及相干态聚合物场理论，这是一种长期被忽视的由二次量子化场理论启发的相互作用聚合物的表示。这项拟议的工作旨在开发和优化相干态模型的模拟算法，并将这些算法应用于可逆键的超分子聚合物的基础研究。这项工作将探索成键平衡常数、化学计量比和聚合物结构等变量与自组装行为和热力学性质之间的关系。重点将放在多组分、不均匀的超分子系统上，对这些系统几乎没有了解，也没有多少材料设计指南。拟议研究的广泛影响包括PI继续参与理论和计算聚合物科学的研究生、本科生和博士后培训。注重理论的学生将通过与加州大学伯克利分校化学工程、材料和化学实验小组的紧密结合，接触到更广泛的软材料学科。从提议的项目中获得的知识将通过UCSB的复杂流体设计联盟来利用，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业相关聚合物配方的计算设计。参与者将进一步为加州大学伯克利分校材料研究、科学和工程中心充满活力的教育和推广计划做出贡献。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information

学习组合可迁移的粗粒度模型：设计外部势系综以最大化热力学信息

DOI：
10.1063/5.0022808
发表时间：
2020
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Shen, Kevin;Sherck, Nicholas;Nguyen, My;Yoo, Brian;Köhler, Stephan;Speros, Joshua;Delaney, Kris T.;Fredrickson, Glenn H.;Shell, M. Scott
通讯作者：
Shell, M. Scott

Does shear induced demixing resemble a thermodynamically driven instability?

剪切引起的分层是否类似于热力学驱动的不稳定性？