Elucidating the Unique Self-Assembly Behavior of Macroions in Solution From Molecular Level Modeling

从分子水平建模阐明溶液中宏离子的独特自组装行为

• 批准号: 1665284
• 负责人: Mesfin Tsige
• 金额: $ 25万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2021-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1665284&HistoricalAwards=false
• 关键词: Elucidating; Unique; Self; Assembly; Behavior

Self-assembly is the process by which specific forces between individual molecular building blocks leads to the spontaneous formation of ordered structures. Molecular self-assembly is ubiquitous in nature from the crystallization of snowflakes to ribosomes and viruses. Molecular self-assembly has emerged as a new approach in chemical synthesis, providing routes to a range of materials that are both scientifically interesting and technologically important. With the support of the Macromolecular, Supramolecular and Nanochemistry Program of the Chemistry Division, Professor Mesfin Tsige of the University of Akron is using computer simulation to investigate the self-assembly behavior of very large molecules with multiple charges (called macroions) in solution. The computer simulation tracks the motion of tens of thousands to hundreds of thousands of beads, each representing a few atoms, as they spontaneously form large complex structures. From these simulations, Professor Tsige and his group are developing a fundamental understanding of the self-assembly of macroions that are almost completely uncharted by theory and simulation. The project involves graduate students and postdoctoral associates at the University of Akron, as well as undergraduate students through the NSF-Research Experiences for Undergraduates (REU) site at the College of Polymer Science and Polymer Engineering, and high school students from the local St. Vincent-St. Mary School. The project complements existing experimental studies by providing information that is difficult or sometimes impossible to get from laboratory measurements. Central to the project is the development of a versatile coarse-grained computer simulation model that is designed for large-scale molecular dynamic simulation. A typical simulation tracks the self-assembly of 25-50 macroions surrounded by 100,000-200,000 solvent molecules into large 'blackberry-like' structures over the course of over 50 million time steps. Together, Professor Tsige and his students are using the computer model to elucidate the mechanism of assembly formation and understand the effects of charge density, charge distribution, macroion size, and solvent polarity on self-assembly behavior. This modeling methodology may advance our understanding of self-assembly in a broad range of macroion solutions, which cover a variety of fields in Chemistry, Material Science, and Biology.

自组装是单个分子构建块之间的特定力导致有序结构的自发形成的过程。分子自组装本质上是无处不在的，从雪花的结晶到核糖体和病毒。分子自组装已成为化学合成的一种新方法，为一系列既有科学有趣又技术上重要的材料提供了途径。在化学部的大分子，超分子和纳米化学程序的支持下，阿克伦大学的Mesfin Tsige教授正在使用计算机模拟来研究解决方案中具有多种电荷（称为宏）的非常大分子的自组装行为。计算机模拟跟踪数万到数十万珠的运动，每个珠子代表几个原子，因为它们会自发形成大型的复杂结构。从这些模拟中，Tsige教授及其小组正在发展对宏观自我组装的基本理解，这些理论和仿真几乎完全没有教堂。该项目涉及阿克伦大学的研究生和博士后员工，以及通过NSF研究的本科生的本科生（REU）网站（REU）地点（REU）网站的本科生，以及来自当地圣文森特街的高中生。玛丽学校。该项目通过提供难以从实验室测量中获得的信息来补充现有的实验研究。该项目的核心是开发用于大规模分子动态模拟的多功能粗粒计算机仿真模型。一个典型的模拟跟踪了25-50个宏观的自组装，这些宏被100,000-200,000个溶剂分子围绕着大型“黑莓样”结构，这是超过5000万个时间步长的自我组装。 TSIGE教授和他的学生一起使用计算机模型来阐明组装形成的机理，并了解电荷密度，电荷分布，宏观大小和溶剂极性对自组装行为的影响。这种建模方法可能会在广泛的宏观解决方案中提高我们对自组装的理解，这些解决方案涵盖了化学，材料科学和生物学领域的各种领域。