Collaborative Research: CDI-Type I: Developing Computational Models to Guide the Design of Chemomechanically Responsive, Reconfigurable Surfaces

这项资助的目的是促进对一类新的动态可重新配置表面的基本理解，这种表面可以相互转换化学能和机械能，从而显示出前所未有的自适应和自我调节行为。研究小组计划将重点放在嵌入刺激响应性凝胶中的纳米和微米级柱子系统上，并利用各种外部刺激来触发凝胶中的可逆变化，这将为嵌入结构的协调运动和相关的表面属性的“可编程”变化提供动力。为了指导实验，PI将探索新的计算方法，无缝地整合响应性凝胶、一系列外部刺激、嵌入的柱子以及装饰柱子和凝胶的分子组件的动态行为。通过合作努力，PI将为一个新兴的适应性机械力化学领域建立一个概念和理论基础。如果成功，实验和计算相结合的研究将有助于从根本上理解机械力化学信号转导和这些适应性系统复杂的、多尺度的“输出”。通过这项合作研究，PI将为自适应材料的设计建立一个新的框架，在该框架中，外部刺激可以引起耦合的化学和机械反应及其反馈回路。参与该项目的学生将参加高中活动，与代表不足的少数族裔学生交谈，并创建一个高中实验工具，以激励他们接受高等教育的物理科学。PIs和参与的学生将参与一般公共活动，在当地的科学馆讲课和志愿服务；PIs还计划在全国会议上组织一个名为“软动态仿生材料的建模和合成”的研讨会。这笔赠款由材料研究部共同资助。

The goal of this grant is to advance the fundamental understanding of a new class of dynamically reconfigurable surfaces that interconvert chemical and mechanical energy and thereby, exhibit unprecedented adaptive and self-regulating behavior. The research team plans to focus on systems of nano- and micro-scale pillars embedded in stimuli-responsive gels and harness various external stimuli to trigger reversible changes in the gels, which will power the concerted movement of the embedded structures and the associated, "programmable" changes in surface properties. To guide the experiments, the PIs will explore new computational approaches that seamlessly integrate the dynamic behavior of the responsive gels, a range of external stimuli, the embedded pillars, and the molecular components that decorate the pillars and gels. Through collaborative efforts, the PIs will establish a conceptual and theoretical basis for an emerging field of adaptive mechanochemistry.If successful, the combined experimental and computational studies will facilitate the fundamental understanding of mechanochemical signal transduction and the complex, multi-scale "outputs" of these adaptive systems. Through this collaborative research, the PIs will establish a new framework for the design of adaptive materials in which external stimuli can be used to elicit coupled chemical and mechanical responses and their feedback loops. The students involved in the project will participate in high-school events to speak with underrepresented minority students and create a high-school experimentation tool in order to motivate them toward higher education in the physical sciences. The PIs and participating students will be engaged in general public activities, giving lectures and volunteering at the local Science Museum; the PIs also plan to organize a symposium on "Modeling and Synthesis of Soft Dynamic Biomimetic Materials" at a national meeting.This grant is co-funded by the Division of Materials Research.