DMREF/Collaborative Research: Synthesis of Colloidal Crystals Guided by Particle-Based Theory and Simulation

DMREF/合作研究：基于粒子的理论和模拟指导胶体晶体的合成

• 批准号: 1434714
• 负责人: Peter Monson
• 金额: $ 53.95万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1434714&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Synthesis; Colloidal

This Designing Materials to Revolutionize and Engineer our Future (DMREF) collaborative research project will use a combination of theory, numerical simulation, and experiment to discover and synthesize new crystalline materials that can enable the manufacturing of metamaterials. Metamaterials have unique periodic structures that can be used to manipulate electromagnetic or mechanical energy. The materials will be formed from the self-assembly of colloidal particles in suspension. This route to metamaterials is especially flexible, because many kinds of interactions among the particles can be exploited to form new crystalline materials. In addition, it allows better control over the formation process, which can reduce defects in the resulting crystalline structures. The results of the project will provide scientists and engineers with improved tools for identifying colloidal systems of interest, predicting stable crystalline structures, and guiding synthesis of the new materials. Theory, simulation, and experiments will be integrated into a program to design systems of colloidal particles that assembly into desired crystalline structures. New theoretical and simulation methods will be developed to predict stable and metastable crystal structures in colloidal systems, with a focus on enhancing capabilities of classical density functional theory and applying hyper-parallel tempering simulation methods. Experimental tools for measuring and designing colloidal potentials and analyzing crystal structures will be extended to binary mixtures. The focus will be on developing and measuring suitable potentials for binary systems through the use of different particle sizes and materials, doublets/dumbbells, and Janus configurations, and on characterizing crystal structures using advanced confocal microscopy techniques. The results will be used to design colloidal systems that assemble into desired crystalline structures. Three specific platforms to be considered are solid-fluid and solid-solid polymorphic transitions in binary mixtures of spherical particles of different size and interaction potential, plastic to close-packed solid transitions for doublet/dumbbell particles, and the formation of non-close-packed structures for particles with orientation-dependent attraction (Janus).

这个设计材料来革新和工程我们的未来（DMREF）合作研究项目将使用理论、数值模拟和实验相结合的方法来发现和合成新的晶体材料，这些材料可以制造超材料。超材料具有独特的周期结构，可用于操纵电磁能或机械能。这种材料将由悬浮胶体粒子的自组装而形成。这条通往超材料的途径特别灵活，因为粒子之间的多种相互作用可以被利用来形成新的晶体材料。此外，它可以更好地控制形成过程，从而减少所得到的晶体结构中的缺陷。该项目的结果将为科学家和工程师提供改进的工具，以识别感兴趣的胶体系统，预测稳定的晶体结构，并指导新材料的合成。理论、模拟和实验将整合到一个程序中，以设计组装成所需晶体结构的胶体粒子系统。将发展新的理论和模拟方法来预测胶体体系的稳定和亚稳晶体结构，重点是增强经典密度泛函理论的能力，并应用超并行回火模拟方法。测量和设计胶体电位以及分析晶体结构的实验工具将扩展到二元混合物。重点将是通过使用不同的颗粒大小和材料，双粒子/哑铃和Janus构型来开发和测量二元系统的合适电位，并使用先进的共聚焦显微镜技术来表征晶体结构。研究结果将用于设计组装成所需晶体结构的胶体系统。需要考虑的三个具体平台是不同大小和相互作用势的球形颗粒二元混合物中的固-流和固-固多晶态转变，双态/哑铃颗粒的塑性到密装固体转变，以及具有方向依赖吸引力的颗粒的非密装结构的形成（Janus）。