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Modeling Macroions – Filling the Gap Between Ions and Colloids

宏离子建模 – 填补离子和胶体之间的空白

基本信息

批准号：
2106196
负责人：
Mesfin Tsige
金额：
$ 32.43万
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：
2021
资助国家：
美国
起止时间：
2021-09-01 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2106196&HistoricalAwards=false
关键词：
Modeling Macroions Filling Gap Between

项目摘要

With the support of the Macromolecular, Supramolecular, and Nanochemistry (MSN) Program of the Chemistry Division, Mesfin Tsige of the University of Akron is using computer simulation to model the self-assembly of very large molecules with multiple charges, called macro-ions. When placed in solution, coulombic forces between charge sites cause macro-ions to self-assemble into large complex structures. Dr. Tsige and his students will study the assembly process using computer models that track the motion of hundreds of thousands to millions of atoms. Their discoveries help interpret experimental observations and could also impact our understanding of the self-assembly of other important macro-ions, such as proteins and DNA. The project will help to train the next generation of scientists by providing research opportunities for graduate students, as well as undergraduate students through the NSF-REU center at the School of Polymer Science and Polymer Engineering, and high school students from the local St. Vincent-St. Mary School. In addition, Dr. Tsige and his group visit local schools that serve large numbers of minorities, introducing their students to scientific concepts and encouraging them to pursue careers in STEM. Computer simulation of macro-ion self-assembly is challenging due to the large numbers of atoms involved and long-range nature of coulombic forces. A typical simulation tracks the self-assembly of 25-50 macro-ions, which are surrounded by thousands of counterions and millions of solvent molecules, into large 'blackberry-like' structures. Dr. Tsige uses molecular dynamics simulations with a versatile coarse-grained model in which groups of atoms are combined and represented by beads. Their approach reduces the size of the system, making the simulation of large assemblies possible, while retaining molecular-level detail. They will observe the initial stages of assembly formation to develop a fundamental understanding of how self-assembly is affected by macro-ion size, charge density, and solvent polarity, as well as the presence of counter ions and co-ions. The project will complement experimental studies of macro-ion assembly by providing insights that are difficult or sometimes impossible to get from laboratory measurements.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.

在化学系的大分子，超分子和纳米化学（MSN）计划的支持下，阿克伦大学的Mesfin Tennis正在使用计算机模拟来模拟具有多个电荷的非常大的分子（称为宏离子）的自组装。当置于溶液中时，电荷位点之间的库仑力导致大离子自组装成大的复杂结构。 Tessel博士和他的学生将使用跟踪数十万到数百万原子运动的计算机模型来研究组装过程。他们的发现有助于解释实验观察，也可能影响我们对其他重要宏观离子（如蛋白质和DNA）自组装的理解。该项目将通过为研究生提供研究机会来帮助培养下一代科学家，以及通过聚合物科学和聚合物工程学院的NSF-REU中心为本科生提供研究机会，以及来自当地St. J. St.玛丽学校的高中生。此外，Tennis博士和他的团队访问了为大量少数民族服务的当地学校，向学生介绍科学概念，并鼓励他们在STEM领域从事职业。由于涉及大量原子和库仑力的长程性质，宏观离子自组装的计算机模拟具有挑战性。一个典型的模拟跟踪25-50个宏离子的自组装，这些离子被数千个抗衡离子和数百万个溶剂分子包围，形成大的“黑莓状”结构。Tessel博士使用分子动力学模拟与一个通用的粗粒度模型，其中原子组的组合和代表的珠子。他们的方法减小了系统的尺寸，使得模拟大型组件成为可能，同时保留了分子水平的细节。他们将观察组装形成的初始阶段，以基本了解自组装如何受到宏观离子尺寸，电荷密度和溶剂极性以及反离子和共离子的影响。该项目将通过提供难以或有时不可能从实验室测量中获得的见解来补充宏观离子组装的实验研究。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进行评估，被认为值得支持。