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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.

该奖项支持理论研究、软件开发和教育，旨在了解两大类新兴软材料：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具有很大的前景。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无处不在。然而，它们的性质和加工行为可以通过离子（电荷）沿其骨干的掺入，或通过引入可以参与可逆化学键（如氢键）的小化学单元而显著改变。该项目旨在开发必要的理论和计算机模拟工具，以了解这些系统的物理特性，并为应用量身定制。这两种类型的聚合物体系都违背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从理论物理文献改编的“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，使计算机能够有效地模拟聚合物场理论模型。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。拟议研究的更广泛影响包括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。以理论为导向的学生将通过与UCSB化学工程、材料和化学实验组的紧密结合，接触到更广泛的软材料学科。在该项目中获得的知识将通过UCSB的复杂流体设计联盟加以利用，该联盟是一个工业-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UCSB材料研究科学与工程中心充满活力的教育和推广项目做出贡献。该奖项支持理论研究、软件开发和教育，旨在理解两大类新兴软材料：含离子聚合物和超分子聚合物。该项目将建立在pi的“场论模拟”方法的最新发展基础上，使聚合物和软材料的场论模型的直接数值研究无需诉诸平均场近似。提出的研究旨在通过提供一个计算效率高的框架，使电荷相关和极化现象可以在没有场论模型近似的情况下进行探索，从而在理解和方法上取得根本性的、变革性的进步。这将使广泛的含离子非均质软物质的研究取得突破性进展。第二个重点涉及发展“相干态”的场理论表示的超分子聚合物模型和鲁棒的数值方法来模拟它们。这种模拟将为理解这种复杂和新兴材料中自组装和超分子键平衡的相互作用提供全面的指导。在极化场论的背景下，模型和有效的算法将被开发用于模拟含有离子、永久偶极子和极化段的聚合物系统。这些将用于研究含离子嵌段共聚物、离子单体和聚合物离子液体以及非均质聚电解质复合物的结构和相行为。电场感应现象在这些重要的系统类别将进一步阐明。第二个推力与相干态聚合物场论有关，这是一个长期被忽视的相互作用聚合物的表现形式，受到第二量子化场论的启发。提出的工作旨在开发和优化算法，以模拟相干态模型，并将这些算法应用于可逆键、超分子聚合物的基础研究。这项工作将探索键平衡常数、化学计量学和聚合物结构、自组装行为和热力学性质等变量之间的关系。重点将放在多组分、非均匀的超分子系统上，对这些系统的理解和材料设计指南都很少。拟议研究的更广泛影响包括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。以理论为导向的学生将通过与UCSB化学工程、材料和化学实验组的紧密结合，接触到更广泛的软材料学科。在该项目中获得的知识将通过UCSB的复杂流体设计联盟加以利用，该联盟是一个工业-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UCSB材料研究科学与工程中心充满活力的教育和推广项目做出贡献。该奖项反映了美国国家科学基金会的法定使命，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。

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？