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.

非技术摘要这一奖项支持有关小颗粒，药物分子和蛋白质在聚合物，长链样分子的环境中运动的理论和计算研究和教育，例如在细胞内部和组织网络中可以实现的。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，包括蛋白质的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的汤组成，例如长链聚合物，基因组DNA和代谢产物，使很难量化负责此类基质中蛋白质或颗粒运动的特征。这项研究的目的是开发和使用计算机模拟来研究小颗粒在模型（代表性的聚合物溶液系统）中的运动，以确定（a）拥挤的影响，这是由粒子/蛋白质对环境维度的相对大小量化的； （b）粒子/蛋白质与环境之间的相互作用。该项目中得出的理解可能会影响对细胞过程的基本了解和新的纳米颗粒疗法的设计。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十字路口进行研究的机会。该研究的结果还将用于开发基于计算机的教育模块，以说明在拥挤的环境中小型探针和蛋白质的物理学。技术摘要这一奖项支持理论和计算研究和教育，涉及聚合流体中纳米颗粒运动的基本物理学的基本物理学。 最近，复杂的实验研究已经访问了颗粒的动力学，这些颗粒的大小与聚合物溶液相关长度相当，并发掘了许多有趣的行为，这些行为与胶体颗粒所表现出的连续体特征不同。 PI旨在开发和使用粗粒的计算机仿真方法，以确定纳米颗粒在聚合物溶液中的迁移率和流变特性的基本物理学，范围从稀释到浓缩条件。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）矩阵的非脑性，比例依赖性的流变特性对聚合物矩阵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和悬浮流变的影响。该项目将包括：研究生，本科生和高中生的研究机会；开发针对本科，研究生课程和K-12外展活动的新的模拟和教育模块；以及涉及校园组织的协同活动，旨在作为聚合物物理学和连续力学研究融合的论坛。

项目成果

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

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

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

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

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