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.

非技术摘要这一奖项支持理论研究，软件开发和教育，旨在了解两种含有离子的软材料的广泛类别：含离子的聚合物和超分子聚合物。这些材料在新兴技术领域（例如电池，燃料电池，轻型车辆和飞机）中具有巨大的希望。聚合物是大型的线性分子，在日常生活中以塑料，橡胶和纺织品的形式无处不在。但是，通过沿骨架的离子（电荷）掺入或引入可以参与可逆化学键（例如氢键）的小型化学单元，可以通过掺入其性能和加工行为来显着改变。该项目旨在开发理论和计算机仿真工具，以了解这些系统的物理特性并为其定制应用程序。聚合物系统类型的类型违反了常规的理论和计算方法，因为该方法的尺寸较高和高尺寸和高浓度聚合物，或静电电荷相互作用和可逆键的复杂性。该项目将通过使用理论物理文献改编的“现场理论”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，以实现聚合物场理论模型的有效计算机模拟。该项目的基本理解和来自项目的软件工具将加速这一迷人的软材料类的合理设计。拟议研究的BRODER影响包括PIS的参与毕业生，本科生和博士后培训的延续和计算聚合物科学。理论上的学生将通过与化学工程，材料和化学的UCSB的实验组紧密结合通过与实验组的紧密耦合来接触更广泛的软材料学科。在拟议项目下获得的知识将通过UCSB的复杂流体设计联盟来利用，UCSB是一种行业实验室 - 学术伙伴关系，正在探讨商业相关的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的充满活力的教育和外展计划做出贡献。技术摘要奖支持理论研究，软件开发和教育，旨在了解两种广泛的新兴软材料：离子的聚合物和超级分子，聚合物该项目将基于“现场理论仿真”方法的最新发展，从而实现了对聚合物和软材料的现场理论模型的直接数值研究，而无需诉诸于平均场近似。拟议的研究旨在通过提供一个计算有效的框架来实现理解和方法的基本变革，在该框架中可以探索电荷相关性和极化现象，而无需在现场理论模型中近似。这将实现对含有离子的广泛类别的不均匀软物质的突破性研究。第二个推力涉及超分子聚合物模型的“相干状态”现场理论表示，以及用于模拟它们的鲁棒数值方法。此类模拟将提供全面的准则，以理解这种复杂和新兴的材料类别中自组装和超分子键合的相互作用。偶极子和两极分化片段。这些将用于研究含离子的嵌段共聚物，离子体和聚合物离子液体以及不均匀的聚电解质复合物的结构和相行为。在这些重要类别的系统中，电场诱导的现象将得到进一步阐明。第二个推力与相干态聚合物场理论有关，这是受第二量化场理论启发的长期被忽略的相互作用聚合物的表示。拟议的工作旨在开发和优化对相干状态模型的模拟算法，并将这些算法应用于可逆键合，超分子聚合物的基本研究。这项工作将探索变量之间的关系，例如粘结平衡常数，化学计量和聚合物结构，以及自组装行为和热力学特性。重点将集中在多组分，不均匀的超分子系统上，对此几乎没有理解和材料设计指南几乎没有。拟议的研究的影响包括PIS的参与，包括PIS的研究生，本科和后培训后的理论培训。和计算聚合物科学。理论上的学生将通过与化学工程，材料和化学的UCSB的实验组紧密结合通过与实验组的紧密耦合来接触更广泛的软材料学科。在拟议项目下获得的知识将通过UCSB的复杂流体设计联盟来利用，UCSB是一种行业实验室 - 学术伙伴关系，正在探讨商业相关的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的充满活力的教育和外展计划做出贡献。该奖项反映了NSF的法定任务，并使用基金会的知识分子优点和更广泛的影响审查标准，认为值得通过评估值得支持。

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？