Field-Theoretic Polymer Simulations: Fundamentals and Applications

场论聚合物模拟：基础知识和应用

• 批准号: 0603710
• 负责人: Glenn Fredrickson
• 金额: $ 30万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-15 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0603710&HistoricalAwards=false
• 关键词: Field; Theoretic; Polymer; Simulations; Fundamentals

TECHNICAL SUMMARY:This award supports computational and theoretical research and education in the area of polymer simulation. This project will build on the recent development by the PI and co-workers of the "field-theoretic simulation" (FTS) method, enabling numerical investigations of field theory models of polymers, complex fluids, and soft materials without resorting to the mean-field approximation. The proposed research encompasses both fundamental and applied components.. Foundations and extensions of the FTS method. This research thrust will include development of improved numerical schemes for time integration of the stochastic "complex Langevin" equations used to implement potential field updates. We also propose to develop a new "ground state-FTS" technique that should dramatically accelerate simulations of strongly overlapping polymer solutions (neutral and charged) in the semi-dilute and concentrated regimes.. Numerical renormalization group theory. We propose to implement pseudospectral numerical RG transformations in tandem with complex Langevin simulations of polymer field theories. This will facilitate the isolation of lattice cutoff effects and enable systematic coarse-graining of polymer solution models. The PI envisions applications to block copolymers in selective solvents.. Hybrid particle-field simulations. We propose to develop a new class of simulations for treating nanoparticles or colloids embedded in structured polymer fluids. The particles are treated as "cavities" in the fluid fields and the particle coordinates are retained along with the fluid field variables.. Defects in confined copolymer films. Translational and bond-orientational order will be examined in FTS simulations of block copolymer films with perimeter boundary conditions. The results will be used to assess the efficacy of grapho-epitaxy for creating defect-free copolymer films that can be used in ultra-high density patterning of advanced electronic, optical, and magnetic devices. The proposed research will closely couple with an experimental program underway in the laboratory of Edward J. Kramer at UCSB.The PI will continue in his tradition of effective 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/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under the proposed project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NON-TECHNICAL SUMMARY:This award supports computational and theoretical research and education in the area of polymer science using computers to simulate polymer materials and polymer-related phenomena. The PI plans to continue his work on fundamental theoretical advances and new algorithms aimed at extending a simulation method he developed and at developing new simulation methods for inhomogeneous polymer materials, complex fluids, and soft materials. These methods are needed to handle essential physics that arises across diverse length and time scales in these materials and often makes reliable computer simulation difficult. In an effort coupled to experiment, the PI plans to apply these newly developed advanced simulation methods to thin films of block copolymers and to investigate a promising experimental technique for creating nearly perfect copolymer films that can be used as a template to synthesize inorganic nanowires, nanodots, and other nanoscale structures. The PI will continue in his tradition of effective 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/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under the proposed project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.

技术摘要：该奖项支持聚合物模拟领域的计算和理论研究和教育。该项目将建立在PI和“现场理论模拟”（FTS）方法的最新发展的基础上，从而实现了聚合物，复杂流体和软材料的现场理论模型的数值研究，而无需诉诸于含义 - 场近似。拟议的研究涵盖了FTS方法的基础和扩展。这项研究的推力将包括开发改进的数值方案，以集成用于实施潜在现场更新的随机“复杂Langevin”方程。我们还建议开发一种新的“基础状态”技术，该技术应大大加速在半浸润和集中方案中强烈重叠的聚合物溶液（中性和充电）的模拟。我们建议在聚合物场理论的复杂Langevin模拟的同时实现伪数值RG转换。这将促进晶格截止效应的分离，并使聚合物溶液模型的系统粗粒度。 PI设想了在选择性溶剂中阻断共聚物的应用。混合颗粒场模拟。我们建议开发一种新的模拟，用于处理结构化聚合物液中的纳米颗粒或胶体。颗粒被视为流体场中的“腔”，并将颗粒坐标与流体场变量一起保留。将在具有周边边界条件的块共聚物膜的FTS模拟中检查平移和键为导向的顺序。结果将用于评估图形epitaxy在产生无缺陷共聚物膜的功效，这些膜可用于高级电子，光学和磁性设备的超高密度模式。拟议的研究将与UCSB的Edward J. Kramer实验室进行实验计划密切相关。一个特别的重点是通过与UCSB的实验组在化学工程，材料和化学方面的实验组紧密结合，将学生和后培训与经典物理培训接触到更广泛的软材料/聚合物科学学科。在拟议项目下获得的基本理解将通过UCSB的复杂流体设计联盟（CFDC）进一步利用，UCSB是一种行业 - 国家实验室 - 学术伙伴关系，正在探讨商业聚合物和复杂流体配方的计算设计。 ：该奖项支持使用计算机模拟聚合物材料和聚合物相关现象的聚合物科学领域的计算和理论研究和教育。 PI计划继续他的基本理论进步和新算法的工作，旨在扩展他开发的模拟方法，并开发用于不均匀的聚合物材料，复杂流体和软材料的新模拟方法。 需要这些方法来处理这些材料中各种长度和时间尺度出现的基本物理，并且通常使可靠的计算机模拟变得困难。 为了结合实验，PI计划将这些新开发的高级仿真方法应用于块共聚物的薄膜，并研究一种有希望的实验技术，用于创建几乎完美的共聚物膜，可以用作合成的模板，以合成无机纳米植物，Nananodots，Nananodots，Nananodots和其他纳米级结构。 PI将继续他在理论和计算聚合物科学领域有效的毕业和博士后培训的传统。一个特别的重点是通过与UCSB的实验组在化学工程，材料和化学方面的实验组紧密结合，将学生和后培训与经典物理培训接触到更广泛的软材料/聚合物科学学科。在拟议项目下获得的基本理解将通过UCSB的复杂流体设计联盟（CFDC）进一步利用，UCSB是一种行业 - 国家实验室 - 学术伙伴关系，正在解决商业聚合物和复杂流体配方的计算设计。