Nanoparticle Dynamics in Polymer Solutions and Melts

聚合物溶液和熔体中的纳米颗粒动力学

• 批准号: 1721512
• 负责人: Venkat Ganesan
• 金额: $ 30.39万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1721512&HistoricalAwards=false
• 关键词: Nanoparticle; Dynamics; Polymer; Solutions; Melts

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.

非技术摘要该奖项支持关于小颗粒、药物分子和蛋白质在充满聚合物、长链状分子的环境中运动的理论和计算研究和教育，例如可能在细胞内部和组织网络中实现的情况。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，例如长链聚合物、基因组 DNA 和代谢物，因此很难量化此类基质中蛋白质或颗粒运动的特征。本研究旨在开发和使用计算机模拟来研究模型（聚合物溶液的代表性系统）中小颗粒的运动，以确定（a）拥挤的影响，通过颗粒/蛋白质与环境的相对大小来量化方面; (b) 颗粒/蛋白质与环境之间的相互作用。该项目得出的理解可能会对细胞过程的基本理解和新纳米颗粒疗法的设计产生影响。该项目将为研究生、本科生和高中生提供在生物学和高分子物理交叉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，以说明拥挤环境中小探针和蛋白质运动所伴随的物理现象。技术摘要该奖项支持纳米粒子在聚合物流体中运动的基础物理学的理论和计算研究以及教育。 最近，复杂的实验研究已经了解了尺寸与聚合物溶液相关长度相当的颗粒的动力学，并发现了许多与胶体颗粒表现出的连续特性不同的有趣行为。该 PI 旨在开发和使用粗粒度计算机模拟方法来确定控制纳米粒子在从稀到浓条件下的聚合物溶液中的流动性和流变特性的基本物理原理。更具体地说，这项研究将使用计算机模拟和模型来解决两个广泛的问题：（i）基质的非连续、尺度相关的流变特性对聚合物基质中纳米颗粒悬浮液的动力学和流变特性的影响； (ii)聚合物-纳米颗粒相互作用对迁移率和悬浮液流变学的影响。该项目将包括： 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 外展活动的新模拟和教育模块；以及涉及组织研讨会的协同活动，旨在作为聚合物物理和连续介质力学研究融合的论坛。

项目成果

A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids

• DOI: 10.1021/acs.macromol.1c00025
• 发表时间: 2021-06
• 期刊: Macromolecules
• 影响因子: 5.5
• 作者: Zidan Zhang;Jakub Krajniak;V. Ganesan

Influence of Charge Regulation and Charge Heterogeneity on Complexation between Polyelectrolytes and Proteins

电荷调节和电荷异质性对聚电解质与蛋白质络合的影响

• DOI: 10.1021/acs.jpcb.0c02007
• 发表时间: 2020
• 期刊: The Journal of Physical Chemistry B
• 作者: Samanta, Rituparna;Halabe, Avni;Ganesan, Venkat
• 通讯作者: Ganesan, Venkat

Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study

• DOI: 10.1063/1.5057708
• 发表时间: 2018-12-14
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Aryal, Dipak;Ganesan, Venkat
• 通讯作者: Ganesan, Venkat

Mechanisms of ion transport in lithium salt‐doped polymeric ionic liquid electrolytes at higher salt concentrations

• DOI: 10.1002/pol.20210737
• 发表时间: 2021-11
• 期刊: Journal of Polymer Science
• 影响因子: 3.4
• 作者: Zidan Zhang;Dachey Lin;V. Ganesan

Design of Polymer Blend Electrolytes through a Machine Learning Approach

• DOI: 10.1021/acs.macromol.0c01547
• 发表时间: 2020-10
• 期刊: Macromolecules
• 影响因子: 5.5
• 作者: Bill K. Wheatle;Erick F. Fuentes;Nathaniel A. Lynd;V. Ganesan