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

非技术总结这个职业奖支持理论和计算研究与教育相结合，以促进对晶体生长过程的理解。在现代和历史上的技术中，晶体材料占了各种各样的功能成分。晶体的结构是指原子或其他微观构建块如何以周期性和对称的方式排列自己，就像教室里的一排排桌子或浴室地板上的瓷砖一样。不同晶体结构的材料具有不同的性能，研究它们的结构与性能之间的关系是材料科学与工程的核心。虽然晶体结构分析是一项非常发达的技术，但晶体生长过程本身却很难研究。通常，研究晶体结构的最简单的例子是为了更深入地阐明正在进行的过程。然而，理解不同种类的晶体有序的形成将能够预测在不同组成、压力和晶体外部和内部的其他参数下在不同系统中形成的不同结构，因此将允许新功能材料的有针对性的设计。该项目旨在阐明控制简单和复杂晶体结构生长的自组装过程，以及它们之间的相变。外联和教育是该项目的组成部分，旨在增强历史上在科学领域代表性不足的人群的能力。研究小组将邀请来自纽约中部农村地区的教师到校园参加一年一度的学生组织的夏季研讨会，并将通过康奈尔监狱教育计划在纽约州监狱教授数学和科学。首席研究员将在工程类中分配维基百科编辑，并为科学界举办维基百科编辑马拉松，既提高学生的科学写作和沟通能力，也提高维基百科的技术内容和黑人，拉丁裔，女性，LGBTQ+，和其他代表性不足的科学家。技术总结这个职业奖支持计算研究和教育的形成和转变从简单的积木到不同的晶体结构。大量的结构可以通过简单的短程相互作用自组装，自发形成具有不同复杂性、对称性和化学等价物的长程有序晶体结构。这些晶体结构对应于在原子水平上以及在纳米和介观尺度上观察到的由纳米颗粒、聚合物胶束或胶体组成的软凝聚物中的有序类型。该项目的研究目标是阐明控制简单和复杂晶体结构生长的自组装过程，以及它们之间的相变。具体来说，研究小组将研究不同晶体结构的生长，不同的粒子附着模式如何取决于结构类型的对称性和复杂性，以及它们如何随系统和成分的化学性质而变化。通过自下而上的知识如何有序结构产生的积木属性，该项目将推进材料设计领域的建立不同结构和类型的自组装有序材料的知识，并通过隐含地考虑到热力学和动力学效应。通过使用抽象的，“不可知论”的粒子相互作用模型，所产生的结果将成为跨材料系统和长度尺度的推广，使这种比较研究将产生对晶体生长和固-固相变的基本原理的见解。机器学习方法将被应用于从粒子相互作用模型创建的模拟数据中获得见解。该项目的教育目标是增强历史上在科学领域代表性不足的人口的能力。研究小组将为来自纽约中部农村地区的教师举办学生组织的暑期讲习班。此外，研究小组的成员将通过康奈尔监狱教育计划在纽约州监狱教授数学和科学。首席研究员将在工程类中分配维基百科编辑，提高学生的科学写作和沟通能力以及维基百科的技术内容。首席研究员还将在科学界举办维基百科编辑马拉松，以提高黑人、拉丁裔、女性、LGBTQ+和其他代表性不足的科学家在维基百科上的代表性。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值进行评估，被认为值得支持和更广泛的影响审查标准。

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.