CAREER:Design Principles for Self-Assembly and Organization in Non-Equilibrium Conditions.

该职业奖支持一项理论和计算研究计划，该计划将开发利用微观构建块的自发自组装设计材料的原理，这种方法远离稳定的平衡状态，以制造可以执行特定功能的材料。生物系统不断地组装微观材料，如聚合物，这些材料具有各种新特性，如感知力和几何形状的能力，根据外部刺激自适应调整结构的能力，最后在分子马达的情况下，传递力并进行工作。发现自然界用于制造生物系统的设计原则，并将其用于材料合成，可以产生一类受生物学启发的新型材料，这些材料可以感知和适应刺激。然而，由于来自热环境的随机波动，微观尺度上控制材料性质的规则可能与宏观尺度上的规则有很大不同。此外，生物材料是在通过化学键断裂事件不断释放大量能量的条件下建造和运行的，这些事件导致材料性质在微观尺度上以许多不直观和不重要的方式进行修改。生物材料的许多新特性都是由这种能量流维持的。大能量通量和热波动的存在使得理解受生物学启发的功能材料如何自我组装和维护变得特别具有挑战性。在这个项目中，PI将开发新的通用理论和计算框架，阐明即使在存在大能量通量的情况下，材料如何从其组成构件组装起来。该研究有可能阐明如何在合成材料系统中实现生物系统中发生的各种现象，例如随着外部强迫的改变而自适应改变材料形态和结构的能力。该活动的教育部分将开发计算模块，这些模块可以说明日常科学和数学概念，并展示它们如何在当前具有实际重要性的问题中找到应用。在与芝加哥大学（University of Chicago）各中心开展的项目合作中，PI将开发计算模块，以传达科学的重要性，特别是向STEM中代表性不足的人群传达科学的重要性。芝加哥大学的中心为来自邻近芝加哥公立学校的教师和学生提供了接触的机会。以这些模块为基础，PI还将使统计力学和热力学的本科和研究生课程现代化。最后，PI和他的团队将继续为高中和本科研究人员提供研究机会，并培养下一代科学家。该职业奖支持理论和计算研究，以开发利用非平衡力调节自组装和材料特性的热力学设计原则。非平衡力可以驱动特定的和新的途径来调节自组装和组织。理解和控制非平衡条件下的自组装是统计力学中的重要问题之一。能量耗散与组织之间的密切联系在生物系统和材料中变得明显。与我们熟知的没有能量耗散的平衡系统的行为和特征相反，控制稳态波动的一般原理或稳态本身远离平衡的情况才刚刚被发现。随着非平衡涨落定理的发现以及微观系统或随机热力学的发展，非平衡统计力学领域在过去几年中取得了巨大进展，但这些进展在开发控制许多物体非平衡系统的设计原则方面的应用仍然缺乏。在这个项目中，PI和他的团队将开发理论和计算技术，以控制多体系统在非平衡条件下组装和维持时的成分、相变行为和形态。在这些进展的基础上，该项目将引入两个新的、独特的热力学框架，这将首次揭示软材料在非平衡条件下组装或生长时，能量消耗、组装速度和组织之间的分子权衡。总之，这些预测热力学理论框架可以潜在地确定一套广泛的自组装设计原则和远离平衡的材料特性，这是开发使用非平衡通量的下一代适应性（生物启发）材料的关键先决条件。该研究项目还旨在帮助设计一种具有新功能特性的新型纳米级材料。应用于终端纳米结构的自组装，这项工作可以潜在地为如何实现复杂的非平衡功能纳米结构的自组装提供直觉。在生物物理环境中，该研究可以提供框架，揭示在复杂的生物物理过程（如内吞作用和细胞形状控制）中能量、速度和准确性之间的权衡。该活动的教育部分将开发计算模块，这些模块可以说明日常科学和数学概念，并展示它们如何在当前的研究问题中找到应用，例如理解生物系统如何跟踪时间和传递力。通过与芝加哥大学中心开展的既定项目的合作，PI和他的团队将与当地社区的公立学校教师和高中生接触，PI将利用这些计算模块并参与推广活动，传播科学和计算机素养的重要性，特别是对STEM中代表性不足的人群。以这些模块为基础，PI还将使统计力学和热力学的本科和研究生课程现代化。最后，PI和他的团队将继续为高中和本科研究人员提供研究机会，并培养下一代科学家。材料研究部和化学部为该奖项提供资金。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARY This CAREER award supports a theoretical and computational research program that will develop principles for designing materials utilizing spontaneous self-assembly of microscopic building blocks in a way that is far from the steady state of equilibrium to make materials that can perform specific functions. Biological systems constantly assemble microscopic materials such as polymers that have a variety of novel properties such as the ability to sense forces and geometry, the ability to adaptively tune structure in response to external stimuli and finally in the case of molecular motors, transmit forces and perform work. Discovering the design principles used by nature to make biological systems and using them in materials synthesis can lead to a new class of materials that are inspired by biology and can sense and adapt to stimuli.The rules governing material properties on the microscopic scale can however be dramatically different from those on the macroscopic scale because of random fluctuations coming from the thermal environment. Further, biological materials are built and operate under conditions where large amounts of energy are continually released through chemical bond breaking events which leads to the modification of material properties at the microscopic scale in many ways that are not intuitive and important. Many of the novel properties of biological materials are sustained by such energy flows. The presence of large energy fluxes and thermal fluctuations makes it particularly challenging to develop an understanding of how functional materials inspired by biology can be self-assembled and maintained. In this project, the PI will develop new general theoretical and computational frameworks that will elucidate how materials can be assembled from their constituent building blocks even in the presence of large energy fluxes. The research has the potential to elucidate how a variety of phenomena that occur in biological systems, such as the ability to adaptively change material morphologies and structure as external forcing is modified, can be achieved in synthetic materials systems. The educational component of the activity will develop computational modules that can illustrate everyday science and mathematical concepts and show how they find applications in current problems of practical importance. In collaboration with programs run by centers at the University of Chicago which provide opportunities to engage with teachers and students from the neighboring Chicago public schools, the PI will develop computational modules that can communicate the importance of science, particularly to populations underrepresented in STEM. Using these modules as a basis, the PI will also modernize the curriculum of undergraduate and graduate courses in statistical mechanics and thermodynamics. Finally, the PI and his group will continue to provide research opportunities for high school and undergraduate researchers and train the next generation of scientists.TECHNICAL SUMMARYThis CAREER award supports theoretical and computational research to develop thermodynamic design principles for modulating self-assembly and material properties using nonequilibrium forces. Nonequilibrium forces can drive specific and novel pathways to modulate self-assembly and organization. Understanding and controlling self-assembly in nonequilibrium conditions is one of the most important problems in statistical mechanics. The close connection between energy dissipation and organization becomes evident in biological systems and materials. In contrast to the well-understood behavior and characteristics of equilibrium systems where no energy is dissipated, general principles governing fluctuations about a steady state or cases where the steady state itself is far-from-equilibrium are just being discovered. While the field of nonequilibrium statistical mechanics has seen tremendous progress over the last few years with the discovery of nonequilibrium fluctuation theorems, and development of thermodynamics for microscopic systems or stochastic thermodynamics, applications of these advances towards developing design principles for control of many body nonequilibrium systems remains lacking. In this project the PI and his group will develop theoretical and computational techniques that will enable control of compositions, phase transition behavior, and morphology in many-body systems as they are assembled and maintained in nonequilibrium conditions. Building on these advances, this project will introduce two new and distinct thermodynamic frameworks that will, for the first time, reveal the molecular tradeoffs between energy consumption, speed of assembly, and organization as soft materials are assembled or grown in nonequilibrium conditions. Together, these predictive thermodynamic theoretical frameworks can potentially identify a broad set of design principles for self -assembly and material properties far from equilibrium, a crucial prerequisite for the development of next generation adaptable (bio-inspired) materials using nonequilibrium fluxes.This research project is also aimed to aid in the design of protocols for generating a new class of nanoscale materials with novel functional properties. Applied in the context of the self-assembly of terminal nanostructures, this work can potentially provide intuition for how complex nonequilibrium self-assembly of functional nanostructures can be achieved. In biophysical settings, the research can provide frameworks to reveal the tradeoffs among energy, speed, and accuracy that are made in complex biophysical processes such as endocytosis and cell shape control. The educational component of the activity will develop computational modules that can illustrate everyday science and mathematical concepts and show how they find applications in current research problems, such as understanding how biological systems keep track of time and transmit forces. In collaboration with established programs run by centers at the University of Chicago which will allow the PI and his group to engage with public school teachers and high school students in the local community, the PI will utilize such computational modules and engage in outreach activities that communicate the importance of science and computer literacy, particularly to populations underrepresented in STEM. Using these modules as a basis, the PI will also modernize the curriculum of undergraduate and graduate courses in statistical mechanics and thermodynamics. Finally, the PI and his group will continue to provide research opportunities for high school and undergraduate researchers and train the next generation of scientists.The Division of Materials Research and the Division of Chemistry contribute funds to this award.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.