Linear and Nonlinear Rheology of Thread-like Micelles: Multi-scale Simulations, Theory, and Experiments
线状胶束的线性和非线性流变学:多尺度模拟、理论和实验
基本信息
- 批准号:1907517
- 负责人:
- 金额:$ 32万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2019
- 资助国家:美国
- 起止时间:2019-09-01 至 2024-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Aqueous surfactant (i.e., soap) solutions are very widely used in consumer-care products including shampoos, body washes, and gels, cleansing products, as well as in industrial products, including emulsions and adhesives. Surfactants in solution self-assemble into spherical or cylindrical aggregates called "micelles", whose shape and size control the properties of the surfactant solutions. The micelle sizes and shapes are in turn controlled by the molecular structure of the surfactant and by the concentrations added salts and other ingredients. An ability to predict and control these dependencies is the key to the rapid design of surfactant products. The project will therefore develop molecular simulation tools at multiple levels of scale that, together, will produce a deep understanding of the energies and forces that control surfactant self-assembly allow for predictive design of surfactant products. Software tools developed under this project will be made public and we expect it to be used by companies such as Procter and Gamble, as has been the case with software developed under the previous NSF funded grant. The new project will train Ph.D. students, aided by interactions with P&G, including possible internships there. We will used molecular dynamics (MD) simulations and the Weighted Histogram Analysis Method (WHAM) to extract the scission free energy required to break a thread-like micelle, and the free energy for removal of a micellar branch. This information will be combined with simulations at a coarser scale, using the ?Pointer Algorithm,? which tracks rates of micellar breakage and fusion and branch formation along with rates of sliding of micelles along entanglement pathways. These methods will be used to predict the rheology of ensembles of linear and branched micelles. These predictive tools will be tested by measuring rheological data for well-defined micellar solutions of CTAC (cetyl trimethylammonium chloride) mixed with either NaCl or with sodium salicilate (NaSal), and other surfactant solutions. We will also develop a simulation method and constitutive theory for the nonlinear rheological properties of thread-like micelles that accounts for breakage/fusion, nonlinear deformation, and entanglements. This simulation method will be novel hybrid of Brownian dynamics simulations of breakage/fusion of bead-spring chains, with the slip-spring model of Likhtman to account for entanglements, providing the first simulation method for the nonlinear properties of thread-like micelles.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
水性表面活性剂(即,肥皂)溶液广泛用于消费者护理产品,包括洗发水、沐浴露和凝胶、清洁产品,以及工业产品,包括乳液和粘合剂。表面活性剂在溶液中自组装成称为“胶束”的球形或圆柱形聚集体,其形状和大小控制表面活性剂溶液的性质。胶束的尺寸和形状反过来又受到表面活性剂的分子结构以及添加的盐和其他成分的浓度的控制。预测和控制这些依赖性的能力是快速设计表面活性剂产品的关键。因此,该项目将在多个级别上开发分子模拟工具,这些工具将共同对控制表面活性剂自组装的能量和力产生深刻的理解,从而允许表面活性剂产品的预测设计。在这个项目下开发的软件工具将被公开,我们希望它能被宝洁公司等公司使用,就像以前在NSF资助下开发的软件一样。新项目将培养博士。学生,通过与P G的互动,包括可能的实习有帮助。我们将使用分子动力学(MD)模拟和加权直方图分析方法(WHAM)来提取所需的断裂自由能,以打破一个线状胶束,和自由能的胶束分支去除。 这些信息将结合模拟在一个粗略的规模,使用?指针算法?其跟踪胶束破裂和融合以及分支形成沿着的速率以及胶束沿着缠结路径的滑动速率。这些方法将用于预测线性和支化胶束的流变学。 这些预测工具将通过测量与NaCl或水杨酸钠(NaSal)以及其他表面活性剂溶液混合的CTAC(十六烷基三甲基氯化铵)的明确胶束溶液的流变数据来进行测试。我们还将开发一种模拟方法和本构理论的非线性流变学性质的线状胶束,占断裂/融合,非线性变形和缠结。 这种模拟方法将是新颖的混合布朗动力学模拟断裂/融合的珠弹簧链,与Likhtman的滑动弹簧模型来解释纠缠,提供了第一个模拟方法的非线性性质的线状胶束。该奖项反映了NSF的法定使命,并已被认为是值得支持的评估使用基金会的智力价值和更广泛的影响审查标准。
项目成果
期刊论文数量(7)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
A slip-spring simulation model for predicting linear and nonlinear rheology of entangled wormlike micellar solutions
用于预测缠结蠕虫状胶束溶液的线性和非线性流变学的滑弹簧模拟模型
- DOI:10.1122/8.0000062
- 发表时间:2020
- 期刊:
- 影响因子:3.3
- 作者:Sato, Takeshi;Moghadam, Soroush;Tan, Grace;Larson, Ronald G.
- 通讯作者:Larson, Ronald G.
Surfactant desorption and scission free energies for cylindrical and spherical micelles from umbrella-sampling molecular dynamics simulations
伞式采样分子动力学模拟中圆柱形和球形胶束的表面活性剂解吸和自由断裂能
- DOI:10.1016/j.jcis.2021.04.138
- 发表时间:2021
- 期刊:
- 影响因子:9.9
- 作者:Wen, Boyao;Bai, Bofeng;Larson, Ronald G.
- 通讯作者:Larson, Ronald G.
Characterizing the rheology, slip, and velocity profiles of lamellar gel networks
- DOI:10.1122/8.0000011
- 发表时间:2020-07-01
- 期刊:
- 影响因子:3.3
- 作者:Datta, Anukta;Tanmay, Velidanda S.;Larson, Ronald G.
- 通讯作者:Larson, Ronald G.
Nonlinear rheology of entangled wormlike micellar solutions predicted by a micelle-slip-spring model
- DOI:10.1122/8.0000426
- 发表时间:2022-05-01
- 期刊:
- 影响因子:3.3
- 作者:Sato, Takeshi;Larson, Ronald G.
- 通讯作者:Larson, Ronald G.
A Molecular Thermodynamic Model of Coacervation in Solutions of Polycations and Oppositely Charged Micelles
聚阳离子和带相反电荷的胶束溶液中凝聚的分子热力学模型
- DOI:10.1021/acs.langmuir.3c00359
- 发表时间:2023
- 期刊:
- 影响因子:3.9
- 作者:Ghasemi, Mohsen;Jamadagni, Sumanth N.;Johnson, Eric S.;Larson, Ronald G.
- 通讯作者:Larson, Ronald G.
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Ronald Larson其他文献
Validity of the bead-spring model for describing the linear viscoelastic properties of single-strand DNA under strongly denaturing conditions
- DOI:
10.1007/s00397-007-0197-4 - 发表时间:
2007-06-12 - 期刊:
- 影响因子:3.000
- 作者:
Semant Jain;Ronald Larson - 通讯作者:
Ronald Larson
Ronald Larson的其他文献
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{{ truncateString('Ronald Larson', 18)}}的其他基金
Modelling extensional flow properties of solutions of polymers and thread-like micelles
模拟聚合物和线状胶束溶液的拉伸流动特性
- 批准号:
2323147 - 财政年份:2023
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
2022 GRC / GRS on Colloidal, Macromolecular, and Polyelectrolyte Solutions: Sub-title: “Connecting theory and simulations to experiments and applications.”
2022 年关于胶体、高分子和聚电解质解决方案的 GRC / GRS:副标题:“将理论和模拟与实验和应用联系起来。”
- 批准号:
2134789 - 财政年份:2021
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Cracking the Mystery of Polyelectrolyte Coacervate Structure and Dynamics
破解聚电解质凝聚层结构和动力学之谜
- 批准号:
2100513 - 财政年份:2021
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Collaborative Research: Mechanism-guided enzyme engineering for fucosylated glycoconjugate synthesis
合作研究:机制引导的岩藻糖基化糖复合物合成酶工程
- 批准号:
1904862 - 财政年份:2019
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Polyelectrolyte Phase Behavior and Transport
聚电解质相行为和传输
- 批准号:
1707640 - 财政年份:2017
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Integrated multi-scale, multi-tool, modeling of transport in polymer-colloid assemblies
聚合物胶体组件中集成的多尺度、多工具传输建模
- 批准号:
1602183 - 财政年份:2016
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
UNS: Multi-scale Simulations of Branched Thread-like Micelles
UNS:支化线状胶束的多尺度模拟
- 批准号:
1500377 - 财政年份:2015
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Constraint Release Dynamics in Entangled Polymers
缠结聚合物中的约束释放动力学
- 批准号:
1403335 - 财政年份:2014
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Planning Grant: I/UCRC for The Center for Macromolecular Topology (CMT)
规划资助:I/UCRC 高分子拓扑中心 (CMT)
- 批准号:
1134788 - 财政年份:2011
- 资助金额:
$ 32万 - 项目类别:
Standard Grant
Collaborative Research: Towards a Molecular-Scale Understanding of Flow-Induced Gelation in Thread-Like Micelle Solutions
合作研究:对线状胶束溶液中流动诱导凝胶化的分子尺度理解
- 批准号:
0853662 - 财政年份:2009
- 资助金额:
$ 32万 - 项目类别:
Continuing Grant
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揭示玻璃状纳米胶体悬浮液中非线性流变学的微观起源
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