Probing Anomalous Nanoparticle Dynamics in Polymer Solutions with Simulation and Experiment

纳米颗粒被用作添加剂，用于制造具有特定机械、热学和光学性能的复合材料。在加工过程中控制纳米颗粒的运输和分布是获得所需性能的关键。该奖项将支持研究纳米颗粒在聚合物流体中的传输和分布。该项目将专注于纳米颗粒的扩散和流动驱动运输，在这种情况下，纳米颗粒的大小与流体中的聚合物分子大小相当。该研究将结合聚合物流体中颗粒运动成像实验和计算机模拟，揭示纳米颗粒动力学的各种机制以及纳米颗粒与聚合物之间的相互作用。这项研究的结果将导致对纳米颗粒运输的改进预测，这将加强各种重要的技术应用，包括废水再利用、药物输送和用于储能和发电的先进材料处理。研究团队将参加一些让K-12学生和公众参与科学和工程的活动，包括针对7-10年级学生的动手团队设计项目，针对女性和弱势群体学生的GRADE夏令营，以及针对休斯顿公众的能源日和地球日节日。此外，研究人员将在德克萨斯州软物质会议上向当地的工业科学家和工程师传播该项目的结果。该项目将采用粒子成像实验和计算模型来了解溶液中粒子-聚合物动力学之间的耦合。为了实现这一目标，先进的模拟技术将与成像和颗粒合成相结合，以确定溶液中颗粒和类似大小的聚合物之间耦合的物理机制，并确定颗粒各向异性对颗粒-聚合物动力学的影响。随机旋转动力学模拟将用于在实验相关的时间尺度上测量粒子和聚合物的结构和动力学。动力学的模拟预测将在精心选择的纳米粒子-聚合物混合物中进行实验测量。这种模拟和实验的结合将阐明颗粒形状、大小和各向异性对这些混合物动力学的影响，从而改变对多组分复杂流体中控制耦合输运的物理过程的理解。研究结果将导致现有理论的修正，以解释这些尺度上动态耦合的变化，并为未来流动驱动纳米颗粒输运的研究提供必要的坚实基础

Nanoparticles are used as additives to make composite materials with specific mechanical, thermal, and optical properties. Controlling the transport and distribution of the nanoparticles during processing is critical to obtaining desired properties. This award will support research into the transport and distribution of nanoparticles in polymeric fluids. The project will focus on the diffusion and flow-driven transport of nanoparticles in the case where the nanoparticles are comparable in size to the size of the polymer molecules in the fluid. The research will combine experiments that image particle motions in polymeric fluids with computer simulations that reveal various mechanisms of nanoparticle dynamics and interactions between nanoparticles and polymers. Results of the research will lead to improved predictions of nanoparticle transport, which will enhance a variety of important technological applications, including wastewater reuse, drug delivery, and advanced materials processing for energy storage and generation. The research team will participate in several activities that engage K-12 students and the general public in science and engineering, including a hands-on team-based design program for students in grades 7-10, the GRADE summer camp for women and students from underrepresented groups, and Energy Day and Earth Day festivals for the general public in Houston. In addition, the researchers will disseminate results of the project to local industrial scientists and engineers at the Texas Soft Matter Meeting.This project will deploy particle-imaging experiments and computational models to understand coupling between particle-polymer dynamics in solution. To achieve this objective, advanced simulation techniques will be integrated with imaging and particle synthesis to identify physical mechanisms dictating coupling between particles and similarly-sized polymers in solution, and to determine effects of particle anisotropy on particle-polymer dynamics. Stochastic rotational dynamics simulations will be used to measure the structure and dynamics of particles and polymers on experimentally relevant time scales. Simulation predictions for dynamics will be tested against experimental measurements in carefully chosen nanoparticle-polymer mixtures. This combination of simulation and experiment will elucidate the effects of particle shape, size, and anisotropy on the dynamics of these mixtures and thereby transform understanding of the physical processes controlling coupled transport in multicomponent complex fluids. Results will lead to modifications of existing theories to account for changes in dynamical coupling on these scales and provides the necessary strong foundation for future studies of flow-driven nanoparticle transport