Collaborative Research: Mechanistic understanding and control of soft interfacial nanorheology from molecular simulations and nanoresolved experiments

合作研究:从分子模拟和纳米分辨率实验对软界面纳米流变学的机理理解和控制

基本信息

  • 批准号:
    1854308
  • 负责人:
  • 金额:
    $ 14.77万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2018
  • 资助国家:
    美国
  • 起止时间:
    2018-08-07 至 2021-07-31
  • 项目状态:
    已结题

项目摘要

CBET 1705738/1706012PIs: Simmons, David S./Priestly, Rodney D.From longer-lasting and safer batteries to strong and lightweight composites for use in airplanes and automobile bodies, many of the materials that could open the door to tomorrow's technologies incorporate structure on the nanometer scale. These materials are not composed of single uniform substance. Instead, these "nanostructured" materials consist of vast numbers of distinct alternating domains, each a thousand times smaller than the thickness of a human hair. With the proper design, these composites have the potential to combine the best properties of multiple materials into one. However, researchers have found the performance of nanostructured materials depends not only on the composition of the nanoscale domains, but also on the interfaces between the domains. The behavior of these interfaces, which are too small to characterize directly with current tools, remains unknown. This collaborative award will support experiments and computer simulations of molecular motion that will focus on these interfaces to understand the origins of their unique properties. The project will determine how these interfaces deform differently than the surrounding materials and how the interfacial deformation can be designed to yield materials with improved performance. The research team will engage high school and undergraduate students in an integrated research experience spanning the University of Akron and Princeton University, accelerating the understanding and discovery of new materials while broadening the U.S. technology workforce.This project aims to 1) establish a mechanistic understanding of gradients in nanoscale rheological properties at polymer/polymer interfaces and their connection to molecular structure, and 2) pioneer a new strategy for the rational control of rheology and mechanics near polymer/polymer interfaces via the introduction of nanoparticle surfactants. A central challenge in accomplishing these goals has been a longstanding inability to resolve directly nanoscale gradients in rheological response near soft interfaces. This research will overcome this challenge via a feedback loop between high-throughput molecular dynamics simulations (Simmons) and experiments (Priestley). Experiments will combine layer-resolved fluorescence spectroscopy with a novel non-contact shear rheology method that enables nanoscale resolution of gradients in rheological properties near polymer interfaces. Simulations will incorporate high-speed coarse-grained simulations and chemically-realistic all-atom simulations. By systematically probing a matrix of polymer and interfacial properties, simulations and experiments will interconnect interfacial thermodynamics, segmental dynamics, and rheological response near polymer/polymer interfaces. These results will be combined with a matrix of simulations and experiments probing the effect of nanoparticle surfactants on interfacial deformation to establish a new mechanism-based strategy for control of interfacial rheological response via the targeted introduction of nanoparticle surfactants. Ultimately, results from this work will accelerate design of materials with targeted interfacial properties and deformation, enabling new nanostructured polymers for applications ranging from next-generation batteries to separations membranes to lightweight structural materials. In addition to engagement of students over a range of levels in a cross-institution training program, the PI's will extend the impact of this research through joint organization of a symposium at a national meeting focused on bridging polymer and interfacial phenomena research communities.
CBET 1705738/1706012PI:西蒙斯,David S./Priestly,Rodney D.从更持久和更安全的电池到用于飞机和汽车车身的坚固和轻便的复合材料,许多可能打开未来技术大门的材料都包含了纳米级的结构。这些材料不是由单一的均匀物质组成的。取而代之的是,这些“纳米结构”材料由大量不同的交替结构域组成,每个结构域都比人类头发的厚度小一千倍。通过适当的设计,这些复合材料有可能将多种材料的最佳性能结合为一种材料。然而,研究人员发现,纳米材料的性能不仅取决于纳米尺度结构域的组成,还取决于纳米结构域之间的界面。这些界面的行为仍然未知,因为它们太小了,无法用当前的工具直接表征。这个协作奖将支持分子运动的实验和计算机模拟,这些实验和计算机模拟将集中在这些界面上,以了解它们独特性质的起源。该项目将确定这些界面如何与周围材料不同地变形,以及如何设计界面变形以产生性能更好的材料。该研究团队将让高中生和本科生参与阿克伦大学和普林斯顿大学的综合研究体验,加快对新材料的理解和发现,同时扩大美国的技术力量。该项目旨在1)建立对聚合物/聚合物界面纳米级流变性梯度及其与分子结构的联系的机械理解,以及2)通过引入纳米颗粒表面活性剂,开创合理控制聚合物/聚合物界面附近的流变学和力学的新策略。实现这些目标的一个核心挑战是长期无法直接解析软界面附近的流变响应中的纳米级梯度。这项研究将通过高通量分子动力学模拟(Simmons)和实验(Priestley)之间的反馈回路来克服这一挑战。实验将结合层分辨荧光光谱和一种新的非接触剪切流变学方法,该方法能够在纳米级分辨聚合物界面附近的流变性梯度。模拟将结合高速粗粒度模拟和化学逼真的全原子模拟。通过系统地探索聚合物和界面性质的矩阵,模拟和实验将使聚合物/聚合物界面附近的界面热力学、链段动力学和流变学响应相互关联。这些结果将与探索纳米表面活性剂对界面变形影响的模拟和实验矩阵相结合,以建立一种新的基于机理的策略,通过有针对性地引入纳米表面活性剂来控制界面的流变响应。最终,这项工作的结果将加快具有目标界面属性和变形的材料的设计,使新型纳米结构聚合物能够应用于从下一代电池到分离膜再到轻质结构材料的各种应用。除了让不同层次的学生参与跨机构培训计划外,PI还将通过在全国会议上联合组织一次研讨会来扩大这项研究的影响,研讨会的重点是桥接聚合物和界面现象研究社区。

项目成果

期刊论文数量(6)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Nature of dynamic gradients, glass formation, and collective effects in ultrathin freestanding films
超薄独立式薄膜中动态梯度、玻璃形成和集体效应的本质
Progress towards a phenomenological picture and theoretical understanding of glassy dynamics and vitrification near interfaces and under nanoconfinement
  • DOI:
    10.1063/1.5129405
  • 发表时间:
    2019-12-28
  • 期刊:
  • 影响因子:
    4.4
  • 作者:
    Schweizer, Kenneth S.;Simmons, David S.
  • 通讯作者:
    Simmons, David S.
Mobility gradients yield rubbery surfaces on top of polymer glasses
迁移率梯度在聚合物玻璃顶部产生橡胶表面
  • DOI:
    10.1038/s41586-021-03733-7
  • 发表时间:
    2021-08-19
  • 期刊:
  • 影响因子:
    64.8
  • 作者:
    Hao, Zhiwei;Ghanekarade, Asieh;Zuo, Biao
  • 通讯作者:
    Zuo, Biao
Near-Substrate Gradients in Chain Relaxation and Viscosity in a Model Low-Molecular Weight Polymer
低分子量聚合物模型中链松弛和粘度的近基质梯度
  • DOI:
    10.1021/acs.macromol.0c02888
  • 发表时间:
    2021
  • 期刊:
  • 影响因子:
    5.5
  • 作者:
    Rahman, Tamanna;Simmons, David S.
  • 通讯作者:
    Simmons, David S.
Probing the Metrology and Chemistry Dependences of the Onset Condition of Strong “Nanoconfinement” Effects on Dynamics
探讨强“纳米限制”对动力学影响的起始条件的计量学和化学依赖性
  • DOI:
    10.1021/acs.macromol.9b02693
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    5.5
  • 作者:
    Diaz Vela, Daniel;Ghanekarade, Asieh;Simmons, David S.
  • 通讯作者:
    Simmons, David S.
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David Simmons其他文献

Prevalence of known diabetes in a multiethnic community.
多民族社区中已知糖尿病的患病率。
  • DOI:
  • 发表时间:
    1994
  • 期刊:
  • 影响因子:
    0
  • 作者:
    David Simmons;B. Gatland;C. Fleming;L. Leakehe;R. Scragg
  • 通讯作者:
    R. Scragg
Adverse Maternal Outcomes of Fijian Women with Gestational Diabetes Mellitus and the Associated Risk Factors
患有妊娠糖尿病的斐济妇女的不良产妇结局及相关危险因素
  • DOI:
    10.1007/s43032-020-00222-6
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    2.9
  • 作者:
    U. Osuagwu;Falahola Fuka;K. Agho;Adnan Khan;David Simmons
  • 通讯作者:
    David Simmons
Metrical theorems on systems of affine forms
仿射形式系统的度量定理
  • DOI:
    10.1016/j.jnt.2019.11.014
  • 发表时间:
    2014
  • 期刊:
  • 影响因子:
    0.7
  • 作者:
    Mumtaz Hussain;S. Kristensen;David Simmons
  • 通讯作者:
    David Simmons
Angiotensin‐1‐converting enzyme and angiotensinogen gene polymorphisms in Maori and Pacific Island people in New Zealand
新西兰毛利人和太平洋岛民的血管紧张素-1-转换酶和血管紧张素原基因多态性
  • DOI:
    10.1111/j.1444-0903.2001.00019.x
  • 发表时间:
    2001
  • 期刊:
  • 影响因子:
    2.1
  • 作者:
    Campbell Kyle;W. Abbott;R. P. Young;Bianca Nijmeijer;David Simmons;G. Braatvedt
  • 通讯作者:
    G. Braatvedt
State of the art lecture Peer support : time to tap the ( largely ) untapped
最先进的讲座同伴支持:是时候挖掘(很大程度上)未开发的东西了
  • DOI:
  • 发表时间:
  • 期刊:
  • 影响因子:
    0
  • 作者:
    David Simmons
  • 通讯作者:
    David Simmons

David Simmons的其他文献

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  • 期刊:
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{{ truncateString('David Simmons', 18)}}的其他基金

Collaborative Research: Integrated experiments and simulations to understand the mechanism and consequences of polymer adsorption in films and nanocomposites
合作研究:综合实验和模拟来了解薄膜和纳米复合材料中聚合物吸附的机制和后果
  • 批准号:
    2312324
  • 财政年份:
    2023
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Standard Grant
Collaborative Research: Measurement, Simulation, and Theory of Molecular Connectivity Effects on Nanoscale Interfacial Rheology of Glass-Forming Fluids
合作研究:玻璃形成流体纳米级界面流变学的分子连接效应的测量、模拟和理论
  • 批准号:
    2208238
  • 财政年份:
    2022
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Standard Grant
Stress Testing Theories of the Glass and Jamming Transitions Using Hyperellipsoids
使用超椭球体的玻璃和干扰转变的应力测试理论
  • 批准号:
    2026271
  • 财政年份:
    2021
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Standard Grant
CAREER: Glass formation in strongly interacting polymers - predictive understanding from high-throughput simulation and theory
职业:强相互作用聚合物中的玻璃形成 - 通过高通量模拟和理论进行预测性理解
  • 批准号:
    1849594
  • 财政年份:
    2018
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Continuing Grant
Collaborative Research: Mechanistic understanding and control of soft interfacial nanorheology from molecular simulations and nanoresolved experiments
合作研究:从分子模拟和纳米分辨率实验对软界面纳米流变学的机理理解和控制
  • 批准号:
    1705738
  • 财政年份:
    2017
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Standard Grant
CAREER: Glass formation in strongly interacting polymers - predictive understanding from high-throughput simulation and theory
职业:强相互作用聚合物中的玻璃形成 - 通过高通量模拟和理论进行预测性理解
  • 批准号:
    1554920
  • 财政年份:
    2016
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Continuing Grant
Computationally-Driven Rational Control of Glass Formation in Block Copolymers
嵌段共聚物中玻璃形成的计算驱动合理控制
  • 批准号:
    1310433
  • 财政年份:
    2013
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Standard Grant
NSF Minority Postdoctoral Research Fellowship: Sub-Culture of Insecurity: Human Rights and the Health Status of Haitian Workers in the Dominican Republic
NSF 少数民族博士后研究奖学金:不安全亚文化:多米尼加共和国海地工人的人权和健康状况
  • 批准号:
    0109234
  • 财政年份:
    2001
  • 资助金额:
    $ 14.77万
  • 项目类别:
    Fellowship Award

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