Nanoparticle Dynamics in Polymer Solutions and Melts

非技术性总结该奖项支持理论和计算研究和教育的运动小颗粒，药物分子和蛋白质的环境中拥挤的聚合物，长链状分子，如可能实现在细胞内部和组织网络。越来越多的证据表明，细胞拥挤对小颗粒和蛋白质运动的影响间接影响了许多生物分子现象，包括蛋白质稳定性和聚集以及酶促反应。不幸的是，典型的细胞环境由大量不同成分组成，如长链聚合物、基因组DNA和代谢物，使得难以量化这些基质中负责蛋白质或颗粒运动的特征。本研究的目的是开发和使用计算机模拟来研究模型中的小颗粒的运动，聚合物溶液的代表性系统，以确定（a）拥挤的影响，量化的颗粒/蛋白质的相对大小的环境尺寸;和（B）颗粒/蛋白质和环境之间的相互作用。在这个项目中获得的理解可以对细胞过程的基本理解和新的纳米颗粒疗法的设计产生影响。该项目将包括研究生、本科生和高中生在生物学和聚合物物理学交叉点的一个领域进行研究的机会。研究成果还将用于开发基于计算机的教育模块，以说明小型探针和蛋白质在拥挤环境中伴随运动的物理学。该奖项支持理论和计算研究以及聚合物流体中纳米粒子运动的基础物理学教育。 最近，复杂的实验研究已经访问的动态颗粒的大小是可比的聚合物溶液的相关长度，并发掘了一些有趣的行为，这是从胶体颗粒所表现出的连续特性不同。PI旨在开发和使用粗粒度的计算机模拟方法，以确定从稀释到浓缩条件的聚合物溶液中纳米颗粒的流动性和流变特性的基本物理学。更具体地说，本研究将使用计算机模拟和模型来解决两个广泛的问题：（i）非连续，尺度依赖的流变性能的矩阵后的动态和流变性能的纳米粒子悬浮在聚合物基体的影响;（ii）的影响聚合物-纳米粒子的相互作用后的流动性和悬浮液流变。该项目将包括：这些活动包括：为研究生、本科生和高中生提供研究机会;开发针对本科生、研究生课程和K-12推广活动的新的模拟和教育模块;以及协同增效活动，包括组织学术讨论会，作为聚合物物理学和连续介质力学研究汇合的论坛。

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education on the motion of small particles, drug molecules and proteins in environments crowded with polymers, long chain-like molecules, such as may be realized in cell interiors and tissue networks. Increasing evidence suggests that the influence of cell crowding on the motion of small particles and proteins indirectly influences a number of biomolecular phenomena, including protein stability and aggregation, and enzymatic reactions. Unfortunately, the typical cell environment consists of a soup of a vast number of different components, such as long-chain polymers, genomic DNA, and metabolites, rendering it difficult to quantify the features responsible for protein or particle motion in such matrices. This research is aimed to develop and use computer simulations to study the motion of small particles in a model, representative system of polymeric solutions, to identify the influence of (a) crowding, as quantified by the relative size of the particle/protein to environmental dimensions; and (b) the interactions between the particle/protein and the environment. The understanding derived in this project can have impact on both fundamental understanding of cellular processes and the design of new nanoparticle therapies. The project will include opportunities for graduate, undergraduates and high school students to pursue research in an area at the crossroads of biology and polymer physics. The outcomes of the research will also be used to develop computer-based educational modules to illustrate the physics accompanying motion of small probes and proteins in crowded environments. TECHNICAL SUMMARYThis award supports theoretical and computation research and education on the fundamental physics underlying the movement of nanoparticles in polymeric fluids. Recently, sophisticated experimental studies have accessed the dynamics of particles whose sizes are comparable to the polymer solution correlation lengths, and have unearthed a number of intriguing behaviors which are distinct from the continuum characteristics exhibited by colloidal particles. The PI aims to develop and use coarse-grained computer simulation methodologies to identify the fundamental physics governing the mobility and rheological properties of nanoparticles in polymer solutions ranging from dilute to concentrated conditions. More specifically, this research will use computer simulations and models to address two broad issues: (i) The influence of noncontinuum, scale-dependent rheological properties of the matrix upon the dynamics and rheological properties of nanoparticle suspensions in polymer matrices; (ii) The influence of polymer-nanoparticle interactions upon the mobilities and suspension rheologies. This project will include: research opportunities for graduate, undergraduates and high school students; development of new simulation and educational modules targeting undergraduate, graduate courses and K-12 outreach activities; and synergistic activities involving the organization of colloquia designed to serve as a forum for confluence of research in polymer physics and continuum mechanics.