CAREER: Probing Crystal Nucleation in Soft Confinement with Molecular Simulation

职业：通过分子模拟探测软约束中的晶体成核

• 批准号: 1751173
• 负责人: Jeremy Palmer
• 金额: $ 50万
• 依托单位: University of Houston
• 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: 2018-04-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1751173&HistoricalAwards=false
• 关键词: CAREER; Probing; Crystal; Nucleation; Soft

Controlling crystal nucleation in liquids is important in applications related to pharmaceutical processing and designing materials. Crystal growth can be controlled to desired size, shape, and structure by fine tuning of the local environment in which nucleation takes place at the molecular level. The goal of this project is to understand crystal nucleation in liquids confined by soft hydrogel matrices. The confinement geometry and chemistry within the matrices may alter nucleation pathways and resulting crystallization. Advanced molecular simulation techniques will be used to discover the mechanisms by which soft hydrogel matrices influence crystal nucleation. The educational part of this project includes the development of a new short course and outreach activities to K-12 students in the Houston area.The overarching hypothesis will be tested by deploying rare-event molecular simulation techniques to address three specific aims: (1) to elucidate the mechanisms by which soft hydrogel matrices influence ice nucleation thermodynamics; (2) to identify the effects of soft confinement on the crystallization kinetics of water in hydrogels; (3) to probe the pathways for calcium carbonate precipitation in polymer brushes with tunable architectures. Free energy methods will be used to compute nucleation barriers and identify metastable intermediates, while path sampling algorithms will be employed to characterize crystallization kinetics and mechanisms. This combination of techniques will reveal the effects of matrix properties (density, surface chemistry, and morphology) on nucleation and thereby transform understanding of the physical processes controlling crystallization in soft matrices. A course focusing on reproducibility in science will be developed, The Art of Reproducible Science, and will be taught to graduate and undergraduate students at the University of Houston and broadly disseminated through online video tutorials. Outreach activities will be developed to provide K-12 students with opportunities to learn about research and STEM career paths through participation in the annual Lemelson-MIT JV InvenTeams program, GRADE summer program for women and underrepresented minorities, Texas Soft Matter Meeting, and Southwest Catalysis Society Meeting.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.

控制液体中的晶体成核在与药物加工和设计材料相关的应用中是重要的。 晶体生长可以通过微调成核在分子水平上发生的局部环境来控制到所需的尺寸、形状和结构。 这个项目的目标是了解晶体成核的液体所限制的软水凝胶矩阵。基质内的限制几何形状和化学性质可以改变成核途径和所得结晶。先进的分子模拟技术将用于发现软水凝胶基质影响晶体成核的机制。该项目的教育部分包括开发一个新的短期课程和针对休斯顿地区K-12学生的推广活动。总体假设将通过部署稀有事件分子模拟技术来验证，以解决三个具体目标：（1）阐明软水凝胶基质影响冰成核热力学的机制;（2）确定软限制对水凝胶中水的结晶动力学的影响;（3）探索具有可调结构的聚合物刷中碳酸钙沉淀的途径。自由能方法将用于计算成核势垒和确定亚稳中间体，而路径采样算法将被用来表征结晶动力学和机制。这种技术的结合将揭示基质性质（密度，表面化学和形态）对成核的影响，从而改变对软基质中控制结晶的物理过程的理解。 将开发一门侧重于科学可再现性的课程，可再现科学的艺术，并将在休斯顿大学向研究生和本科生讲授，并通过在线视频教程广泛传播。将开展外联活动，为K-12学生提供机会，通过参加年度Lemelson-MIT JV InvenTeams计划，针对女性和代表性不足的少数民族的GRADE夏季计划，德克萨斯州软物质会议，该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准。

项目成果

Nanoparticle dispersion in porous media: Effects of hydrodynamic interactions and dimensionality

多孔介质中的纳米颗粒分散：流体动力学相互作用和维度的影响

• DOI: 10.1002/aic.17147
• 发表时间: 2021
• 期刊: AIChE Journal
• 影响因子: 3.7
• 作者: Mangal, Deepak;Conrad, Jacinta C.;Palmer, Jeremy C.
• 通讯作者: Palmer, Jeremy C.

From water’s ephemeral dance, a new order emerges

从水的短暂舞蹈中，出现了新的秩序

• DOI: 10.1073/pnas.1820940116
• 发表时间: 2019
• 期刊: Proceedings of the National Academy of Sciences
• 作者: Palmer, Jeremy C.

Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains

• DOI: 10.1122/8.0000223
• 发表时间: 2021-06
• 期刊: Journal of Rheology
• 影响因子: 3.3
• 作者: Ren-peng Chen;Shivraj B. Kotkar;R. Poling-Skutvik;Michael P. Howard;A. Nikoubashman;J. Conrad;J. Palmer

Signatures of sluggish dynamics and local structural ordering during ice nucleation

• DOI: 10.1063/5.0083638
• 发表时间: 2022-03-21
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Martelli, Fausto;Palmer, Jeremy C.
• 通讯作者: Palmer, Jeremy C.