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

基本信息

  • 批准号:
    1310433
  • 负责人:
  • 金额:
    $ 26.55万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2013
  • 资助国家:
    美国
  • 起止时间:
    2013-09-15 至 2017-08-31
  • 项目状态:
    已结题

项目摘要

Technical summaryThis award supports research employing coarse-grained molecular dynamics simulations to establish fundamental design principles enabling control of block copolymer glass formation behavior. Results over several decades emphasize that the glass transition in block copolymers is subject to large nanoconfinement effects due to the characteristic presence of phase-separated domains with nanometer size-scales. As in polymer thin films, it is expected that these effects are accompanied by changes in mechanical and transport properties. A fundamental understanding of nanoconfinement effects on the dynamics and glass formation behavior of block copolymers could thus form the basis for a new transformative approach to rationally tuning the performance of these materials in applications ranging from drug release to membrane separations. Presently, the use of nanoconfinement effects to engineer block copolymer glass formation is hampered by the lack of a firm understanding of the molecular mechanisms determining their magnitude and direction. This work will explore the hypothesis that nanoconfinement effects on the glass transition emerge from a two part mechanism: first, mobility at the interface is altered by close proximity to a more or less restrictive environment; second, these mobility changes propagate into the material via cooperative segmental rearrangements that are characteristic of dynamics in many glass-forming materials. By employing simulations of bead-spring block copolymers, this research will accomplish three goals: 1)Determine a clear mechanism for glass transition confinement effects by correlating them with the extent and nature of cooperative motion in a range of block copolymers;2)Quantify the dependence of glass transition nanoconfinement effects on relative block Tg, block miscibility, and fragility of glass formation of each block;3)Establish a new method for rational control of block copolymer glass formation behavior: the insertion of a short intermediate block that tunes Tg confinement effects.Since glass transition nanoconfinement effects are observed in a broad range of systems, the new insights into the mechanistic origin of these effects obtained through this work will inform the design of nanostructured polymeric systems generally, with an impact on applications ranging from membranes to barrier films to polymeric nanostructures employed in microelectronics. This research will be integrated with a new summer internship program pairing underprivileged high-school students with outstanding undergraduate students from similarly challenged backgrounds. By targeting low-income students for paid internships in the PI's group, this program will overcome the barrier to entry of underprivileged youth into stem careers presented by their inability to afford unpaid internships. By selecting successful undergraduate students from similarly underprivileged backgrounds, this program will provide a high school student facing considerable challenges with a key role model towards a STEM career, while providing outstanding undergraduates from underrepresented backgrounds with key experience in research leadership and enhanced engagement in the STEM educational process. Non-technical summaryThis award supports computational research and education focused on establishing principles guiding the rational design of "nanostructured block copolymers" with targeted mechanical, transport, and glass formation properties. Unlike simpler, "homogenous" materials, block copolymers' properties intrinsically reflect the fact that their internal structure is comprised of separate domains that are often nanometers to tens of nanometers in size. While each of these domains, on its own, is chemically similar to a simple homopolymer (such as polystyrene), the domains' engineering properties are strongly altered by their mutual contact at the nanoscale. Because block copolymers are a key class of advanced materials for next-generation technologies addressing applications such as water and air purification, understanding and controlling these changes is essential. By performing molecular dynamics computer simulations of model block copolymers, this work will clearly establish the fundamental mechanisms controlling these effects at a molecular scale. This research will be integrated with a new summer internship program pairing underprivileged high-school students with outstanding undergraduate students from similarly challenged backgrounds. By targeting low-income students for paid internships in the PI's group, this program will overcome the barrier to entry of underprivileged youth into stem careers presented by their inability to afford unpaid internships. By selecting successful undergraduate students from similarly underprivileged backgrounds, this program will provide a high school student facing considerable challenges with a key role model towards a STEM career, while providing outstanding undergraduates from underrepresented backgrounds with key experience in research leadership and enhanced engagement in the STEM educational process.
该奖项支持采用粗粒度分子动力学模拟的研究,以建立能够控制嵌段共聚物玻璃形成行为的基本设计原则。几十年来的研究结果强调,嵌段共聚物的玻璃化转变是受到大的纳米约束效应,由于相分离的领域与纳米尺寸尺度的特征存在。正如在聚合物薄膜中一样,预计这些效应伴随着机械和传输特性的变化。因此,对嵌段共聚物的动力学和玻璃形成行为的纳米限制效应的基本理解可以形成一种新的变革性方法的基础,以合理地调整这些材料在从药物释放到膜分离的应用中的性能。目前,使用纳米限制效应来设计嵌段共聚物玻璃形成受到缺乏对决定其大小和方向的分子机制的坚定理解的阻碍。这项工作将探讨的假设,纳米约束效应的玻璃化转变出现从两个部分的机制:第一,在界面处的流动性被改变接近或多或少的限制性环境;第二,这些流动性的变化传播到材料通过合作的节段性重排,在许多玻璃形成材料的动态特性。通过对珠-弹簧嵌段共聚物的模拟,本研究将实现三个目标:1)通过将玻璃化转变限制效应与一系列嵌段共聚物中协同运动的程度和性质相关联,确定玻璃化转变限制效应的明确机制;2)量化玻璃化转变纳米限制效应对相对嵌段Tg、嵌段可折叠性和每个嵌段的玻璃化形成脆性的依赖性; 3)建立合理控制嵌段共聚物玻璃化形成行为的新方法:由于玻璃化转变纳米限制效应在广泛的系统中观察到,通过这项工作获得的这些效应的机理起源的新见解将通知纳米结构聚合物系统的设计,其影响范围从膜到阻挡膜到微电子中使用的聚合物纳米结构。这项研究将与一项新的暑期实习计划相结合,该计划将贫困高中生与来自类似挑战背景的优秀本科生配对。通过将低收入学生作为PI小组的带薪实习对象,该方案将克服贫困青年因无力负担无薪实习而进入STEM职业的障碍。通过选择来自类似贫困背景的成功本科生,该计划将为面临相当大挑战的高中生提供STEM职业生涯的关键榜样,同时为来自代表性不足背景的优秀本科生提供研究领导的关键经验,并加强参与STEM教育过程。非技术总结该奖项支持计算研究和教育,重点是建立指导“纳米结构嵌段共聚物”合理设计的原则,具有目标机械,运输和玻璃形成性能。与更简单的“均质”材料不同,嵌段共聚物的性质本质上反映了这样一个事实,即它们的内部结构由尺寸通常为纳米至数十纳米的单独结构域组成。虽然这些结构域中的每一个本身在化学上类似于简单的均聚物(如聚苯乙烯),但这些结构域的工程性质在纳米级上通过它们的相互接触而强烈改变。由于嵌段共聚物是用于水和空气净化等应用的下一代技术的关键一类先进材料,因此了解和控制这些变化至关重要。通过对模型嵌段共聚物进行分子动力学计算机模拟,这项工作将清楚地建立在分子尺度上控制这些效应的基本机制。这项研究将与一项新的暑期实习计划相结合,该计划将贫困高中生与来自类似挑战背景的优秀本科生配对。通过将低收入学生作为PI小组的带薪实习对象,该方案将克服贫困青年因无力负担无薪实习而进入STEM职业的障碍。通过选择来自类似贫困背景的成功本科生,该计划将为面临相当大挑战的高中生提供STEM职业生涯的关键榜样,同时为来自代表性不足背景的优秀本科生提供研究领导的关键经验,并加强参与STEM教育过程。

项目成果

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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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{{ 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:
    $ 26.55万
  • 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:
    $ 26.55万
  • 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:
    $ 26.55万
  • 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:
    $ 26.55万
  • 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:
    1854308
  • 财政年份:
    2018
  • 资助金额:
    $ 26.55万
  • 项目类别:
    Standard 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:
    $ 26.55万
  • 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:
    $ 26.55万
  • 项目类别:
    Continuing 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:
    $ 26.55万
  • 项目类别:
    Fellowship Award

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PIDD-MSK: Physics-Informed Data-Driven Musculoskeletal Modelling
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