Multiscale Modeling of Chiral Self-assemblies of Superparamagnetic Nanoparticles

超顺磁性纳米颗粒手性自组装的多尺度建模

• 批准号: 1506886
• 负责人: Petr Kral
• 金额: $ 26.69万
• 依托单位: University of Illinois at Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1506886&HistoricalAwards=false
• 关键词: Multiscale; Modeling; Chiral; Self; assemblies

NON-TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at understanding cooperative mechanisms by which magnetic materials self-assemble from nanoscale colloidal components with multiple complex interactions and in the presence of magnetic, electric, and optical fields. Concise characterization and description of conditions underlying the stabilization of a rich spectrum of self-assembled materials will provide information necessary for their reproducible preparation. Dramatic progress in the area of materials formed by self-assembled nanoscale components can proceed only through a solid understanding of all underlying principles and microscopic phenomena. The research involves developing and applying computational tools for modeling of self-assembled materials, which will be shared with the broader computational materials science community. Activities associated with this research will provide rich educational experiences for graduate and undergraduate students in advanced materials theory and modeling techniques. Through collaboration with experimentalists, this research will iteratively proceed towards a deep understanding of materials properties. In this integrated experimental and computational approach, the students will gain the necessary skills to design materials and technologies aiming at development of novel devices based on these materials.TECHNICAL SUMMARYThis award supports computational and theoretical research and education of magnetic materials formed by self-assembled superparamagnetic nanoparticles. The research necessitates development of multiscale modeling tools in the PI's group, in particular, efficient Monte Carlo codes able to describe large scale systems of interacting nanoparticles, where cooperative forces acting between the constituents will be parametrized by analytical calculations using known laws, atomistic molecular dynamics simulations, and estimates of coupling strengths present in the studied systems under dynamical conditions formed during the self-assembly. These studies will focus on clarifying the roles played during the self-assembly by forces acting between the nanoparticles at different length scales, the effects of choosing different materials, sizes and shapes of the nanoparticles, their ligands and solvents, overall charging, and external magnetic, electric, and optical fields. This modeling approach should reveal the spatial and magnetic structures of nanoparticle chains, ribbons, stripes, clusters, and helices, and the origins of their arrangements observed in experiments.Through development of novel modeling methods, the project will advance the knowledge of experimentally prepared materials based on self-assembled nanoscale components with complex interactions leading to numerous possible final structures tunable by external fields. These materials will form a rich platform for future generations of devices with numerous applications. Activities associated with this research will provide rich educational experiences for graduate and undergraduate students in advanced materials theory and modeling techniques. Through collaboration with experimentalists, this research will iteratively proceed towards a deep understanding of materials properties.

非技术摘要该奖项支持计算和理论研究和教育，旨在了解磁性材料在磁、电和光场存在下从具有多种复杂相互作用的纳米级胶体成分自组装的合作机制。对丰富的自组装材料的稳定条件的简明表征和描述将为它们的可重复制备提供必要的信息。只有充分理解所有基本原理和微观现象，自组装纳米级组件形成的材料领域才能取得巨大进展。该研究涉及开发和应用用于自组装材料建模的计算工具，这些工具将与更广泛的计算材料科学界共享。与这项研究相关的活动将为研究生和本科生提供先进材料理论和建模技术方面的丰富教育经验。通过与实验学家的合作，这项研究将迭代地深入了解材料特性。在这种综合实验和计算方法中，学生将获得设计材料和技术所需的技能，旨在开发基于这些材料的新型器件。技术摘要该奖项支持自组装超顺磁形成的磁性材料的计算和理论研究以及教育纳米颗粒。该研究需要 PI 小组开发多尺度建模工具，特别是能够描述相互作用纳米粒子的大规模系统的高效蒙特卡罗代码，其中成分之间作用的合作力将通过使用已知定律、原子分子动力学的分析计算来参数化在自组装过程中形成的动态条件下，对所研究的系统中存在的耦合强度进行模拟和估计。这些研究将重点阐明自组装过程中不同长度尺度纳米粒子之间作用力所起的作用，选择不同材料、纳米粒子尺寸和形状、其配体和溶剂、整体充电和外部磁性的影响。 、电学和光学领域。这种建模方法应揭示纳米粒子链、带、条、簇和螺旋的空间和磁性结构，以及实验中观察到的它们排列的起源。通过开发新颖的建模方法，该项目将增进对实验制备材料的了解基于具有复杂相互作用的自组装纳米级组件，导致许多可能的最终结构可通过外部场调节。这些材料将为具有众多应用的未来几代设备形成一个丰富的平台。与这项研究相关的活动将为研究生和本科生提供先进材料理论和建模技术方面的丰富教育经验。通过与实验学家的合作，这项研究将迭代地深入了解材料特性。