Methods and Applications of Computational Polymer Field Theory

技术总结该奖项支持理论和计算研究及教育，以开发超越平均场理论的聚合物、复杂流体和软材料的模拟方法。这项研究建立在PI和同事对场论模拟方法的最新发展的基础上。在这个项目中，PI的目标是在理解和方法上取得根本性的、变革性的突破，使对全新类别的聚合物和软材料的场论模拟研究成为可能。该项目的具体内容包括：1.系统的粗粒化方法。将结合场论模拟开发粗粒化聚合物场理论的方法。来自蛋白质模型界的力匹配技术将与数值重整化群方法相结合，在依次变粗的计算网格上精确地参数化软材料的场论模型。这种方法将使不同种类的纳米和介观结构聚合物流体的模拟研究达到前所未有的长度规模。相干态形式主义。我们将研究一种新的高分子场理论模型的“相干态”表示，作为数值模拟的框架。相干态方法利用了类似于前向和后向聚合物传播子的随机场。在其他潜在的优势中，所提出的框架具有不那么复杂的分析结构，可以促进数值粗粒化。成核研究的计算框架。PI旨在结合场论模拟、粗粒化技术和新开发的最小能量路径方法来估计纳米结构软材料中的动能垒和相变速率。这项工作将超越传统的平均场方法，从而允许处理涨落介导的跃迁。相关应用包括估计定向自组装方法中的缺陷退火率，以及使用嵌段共聚物进行微电子图形制作。该奖项支持理论和计算聚合物科学方面的研究生和博士后培训。一个特别的重点将是通过与加州大学伯克利分校化学工程、材料和化学的实验小组的密切结合，让接受经典物理培训的学生和博士后接触更广泛的软材料和聚合物科学学科。通过这个项目获得的基本理解将通过复杂流体设计联盟得到进一步的利用，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业聚合物和复杂流体配方的计算设计。非技术总结该奖项支持理论和计算研究和教育，以开发计算机模拟方法来研究由长链状分子组成的聚合物材料。一些例子包括DNA和塑料的基本构件。模拟技术是对旨在直接模拟相互作用的聚合物及其运动的方法的补充。S的研究包括将这些计算机模拟方法应用于以聚合物为基础的新材料的设计，例如塑料和由有机或无机小颗粒组成的聚合物基质材料。先进的聚合物计算机模拟方法提供了更好地利用聚合物在微观水平上将自身组装成错综复杂的结构以制造微电子、传感器、太阳能转换器和其他设备的潜力。该奖项支持理论和计算聚合物科学方面的研究生和博士后培训。一个特别的重点将是通过与加州大学伯克利分校化学工程、材料和化学的实验小组的密切结合，让接受经典物理培训的学生和博士后接触更广泛的软材料和聚合物科学学科。通过该项目获得的基本理解将通过复杂流体设计联盟得到进一步利用，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业聚合物和复杂流体配方的计算设计。

TECHNICAL SUMMARYThis award supports theoretical and computational research and education to develop simulation methods for polymers, complex fluids, and soft materials beyond mean field theory. This research builds on the recent development of the field-theoretic-simulation method by the PI and co-workers. In this project, the PI aims to make fundamental, transformative breakthroughs in understanding and methodology that will enable field-theoretic-simulation studies of entirely new classes of polymers and soft materials. Specific thrusts of the project include:1. Systematic coarse-graining methods. Methods will be developed for coarse graining polymer field theories in conjunction with field-theoretic simulations. Force matching techniques from the protein modeling community will be integrated with numerical renormalization group methods to accurately parameterize field theory models of soft materials on successively coarser computational grids. This methodology will enable simulation studies of diverse families of nano- and meso-structured polymeric fluids on unprecedented length scales.2. Coherent states formalism. A new 'coherent states' representation of polymer field theory models will be investigated as a framework for numerical simulations. The coherent states approach utilizes stochastic fields that resemble forward and backward polymer propagators. Among other potential advantages, the proposed framework has a less complex analytic structure that could facilitate numerical coarse-graining.3. Computational framework for nucleation studies. The PI aims to integrate field-theoretic simulations, coarse-graining techniques, and newly developed minimum energy path methods to estimate kinetic barriers and rates of phase transformations in nanostructured soft materials. The work will go beyond traditional mean-field approaches and thus allows the treatment of fluctuation mediated transitions. Relevant applications include the estimation of defect annealing rates in directed self-assembly approaches to microelectronics patterning with block copolymers.This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials and polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained through this project will be further leveraged through the Complex Fluids Design Consortium, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education to develop computer simulation methods to study materials composed of polymers which are long chain-like molecules. Some examples include DNA and the fundamental building blocks of plastics. The simulation technique is complementary to methods that aim to directly simulate the interacting polymers and their motions. The PI?s research includes the application of these computer simulation methods to the design of new materials based on polymers, for example plastics and materials composed of small organic or inorganic particles in a matrix composed of polymers. Advanced computer simulation methods for polymers offer the potential to better utilize the tendency of polymers to assemble themselves into intricate and complex structures at the microscopic level to make microelectronics, sensors, solar energy converters, and other devices.This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials and polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained through this project will be further leveraged through the Complex Fluids Design Consortium, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.