CAREER: Decoding Crystal Growth and Phase Transformations of Complex Structures With Minimalist Self-Assembly Models

职业：用极简自组装模型解码复杂结构的晶体生长和相变

• 批准号: 2144094
• 负责人: Julia Dshemuchadse
• 金额: $ 58.04万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-09-01 至 2027-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2144094&HistoricalAwards=false
• 关键词: CAREER; Decoding; Crystal; Growth; Phase

NONTECHNICAL SUMMARYThis CAREER award supports theoretical and computational research integrated with education to advance understanding of the process of how crystals grow. Crystalline materials account for a large variety of functional constituents in modern and historic technology. The structure of crystals refers to how the atoms or other microscopic building blocks arrange themselves in a periodic and symmetric way, like the rows of desks in a classroom or tiles on a bathroom floor. Materials with different crystal structures have different properties and the study of their structure–property relationships lies at the core of materials science and engineering. While crystal structure analysis is an extremely well-developed technique, the process of crystal growth itself is much more difficult to study. Often, the simplest examples of crystal structures are investigated in order to illuminate the ongoing processes in more depth. However, understanding the formation of different kinds of crystalline order will enable the prediction of the diverse structures that will form in different systems at various compositions, pressures, and other parameters external and internal to the crystal, and therefore will allow for the targeted design of new functional materials. This project aims to elucidate the self-assembly processes that govern the growth of both simple and complex crystal structures, as well as phase transformations between them.Outreach and education are integral to this project and are intended to empower populations historically underrepresented in the sciences. The research team will invite teachers from rural areas in Central New York to campus for an annual, student-organized summer workshop, and will teach math and science at New York state prisons through the Cornell Prison Education Program. The principal investigator will assign Wikipedia editing in engineering classes and host Wikipedia edit-a-thons for the scientific community, both improving the students’ scientific writing and communication abilities, as well as Wikipedia’s technical content and the representation of Black, Latine, women, LGBTQ+, and other underrepresented scientists.TECHNICAL SUMMARYThis CAREER award supports computational research and education on the formation and transformation of diverse crystal structures from simple building blocks. A plethora of structures can be self-assembled from simple, short-range interactions, spontaneously forming long-range ordered crystalline structures with varying complexities, symmetries, and chemical equivalents. These crystal structures correspond to types of order observed both on the atomic level, as well as on the nano- and mesoscale, in soft condensed matter composed of nanoparticles, polymer micelles, or colloids. The research goal of this project is to elucidate the self-assembly processes that govern the growth of both simple and complex crystal structures, and phase transformations between them. Specifically, the research team will study the growth of different crystal structures, how different particle attachment patterns depend on the symmetry and complexity of the structure type, and how they vary with the chemistry of the system and constituents. Through bottom-up knowledge of how ordered structures arise from building-block properties, this project will advance the field of materials design by establishing encyclopedic knowledge about the self-assembly of different structures and types of order in materials, and by implicitly taking into account both thermodynamic and kinetic effects. By using abstract, “agnostic” models for particle interactions, the generated findings will become generalizable across materials systems and length scales, so that this comparative study will yield insights into the fundamentals of crystal growth and solid–solid phase transitions. Machine learning methods will be applied to gain insights from simulation data created from particle-interaction models. The education goal of this project is to empower populations historically underrepresented in the sciences. The research team will host student-organized summer workshops for teachers from rural areas in Central New York. Additionally, members of the research team will teach math and science at New York state prisons through the Cornell Prison Education Program. The principal investigator will assign Wikipedia editing in engineering classes and improve the students’ scientific writing and communication abilities and Wikipedia’s technical content. The principal investigator will also host Wikipedia edit-a-thons within the scientific community to improve the representation of Black, Latine, women, LGBTQ+, and other underrepresented scientists on Wikipedia, and to empower students and academics to contribute to Wikipedia for both science communication and advocacy.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.

非技术性摘要这一职业奖支持理论上的职业，并通过教育为晶体的发展如何增长。具有不同晶体结构的对称方式具有不同的特性，并且对结构的研究 - 属性关系在于材料科学和工程的核心核心最简单的晶体结构构造以照亮更多的howver中的持续过程。新功能材料的晶体n旨在自组装过程，即两个简单的水晶尿素的增长以及它们之间的相变。在科学上的代表性不足。学生的Tific写作和沟通能力，以及Wikipedia的技术内容以及黑人，Latine，妇女，LGBTQ+其他代表性不足的科学家总结职业生涯奖的奖学金奖学金奖励对各种简单构建块的各种水晶结构的计算。在原子水平以及纳米级和中尺度上，具有变化的coructurespond toser观察者在纳米颗粒，聚合物胶束或胶体的范围内都在原子级和中尺度上进行了观察。 - 组装过程，这些过程既是简单和复杂的晶体结构的增长，又要研究它们之间的相变，研究团队将研究不同晶体结构的生长以及如何通过自下而上的结构如何由建筑物构建属性产生，该项目将通过在材料中的不同结构和材料类型的自组装上建立百科全书来推动eLD式材料的设计。通过摘要，在材料系统和长度尺度上产生的发现将使该项目的晶体生长的基本面屈服从纽约中部的重新出行，该研究的成员通过康奈尔监狱教育计划教学和科学的新州州监狱。与科学界的沟通能力和维基百科的荣誉。智力优点和更广泛的影响审查标准。