Atomistic Simulations of Nanoparticle Self-assembly: Ionic Solutions, Solvent Interfaces, and Electric Fields

该奖项支持从胶体纳米级组件（纳米粒子，大分子）在散装溶液，溶液界面和电场存在下自组装的材料的精确原子建模。在与几个实验小组的合作下，PI小组将探索材料系统可以从不同的胶体纳米组分自组装的确切条件，表征这种自组装材料的结构和性质，并为他们未来的实验准备提供指导。特别感兴趣的是制备具有纳米颗粒和生物分子覆盖的活性平面和球形界面的材料，其中它们的自组装过程和整体活性可以由pH值，离子强度和电场控制。本工作的研究目标是：1)研究功能化纳米粒子和小蛋白质如何在不同溶剂、溶剂界面和外场存在下自组装；2)评估这种材料自组装的结构和材料性质；3)解读决定系统以不同构象和相排列的条件的规则；4)将实验和计算研究紧密联系起来。指导实验研究，探索材料可能的应用。该方法是使用大规模原子分子动力学模拟，通过量子从头算代码参数化，来解决由自组装纳米级组件形成的材料中提出的目标。模拟的目标是收集有关所研究系统的原子精确数据，严格分析数据，并从中披露必要的信息。研究生和本科生都将积极参与这些研究。他们将编写代码，运行模拟，分析数据，可视化获得的结构，并为出版物，演示文稿和计算资源提案准备材料。该奖项支持由无机和生物来源的纳米级组件自组装形成的先进材料领域的计算和理论研究。该研究将为三种材料系统的自组装过程提供基本的理解和预测模型：(a)电场中离子溶液界面的胶体纳米粒子，(b)离子溶液中纳米粒子与蛋白质的杂交，以及(c)受生物启发的非球形胶体纳米粒子。本研究的主要目的是了解这些系统形成的条件，指导实验人员制备和优化这些系统，并研究这些系统在各种工业，能源和生物医学应用中的可能用途。教育目标是：1)通过为研究生、本科生和高中教师提供直接的教学和研究经验，为下一代纳米科学专业人员做好准备；2)通过UIC的WISE（科学与工程领域的女性）项目，为各个层次的女性学生提供接触科学和技术的机会，从而促进代表性不足的学生群体。其中包括WISE Wing的居民，以及与摩托罗拉和美国劳工部合作的WIN（女性参与纳米技术）项目的K-12教师和学生，以及3)吸引公众关注纳米科学。

Technical AbstractThis award supports precise atomistic modeling of materials self-assembled from colloidal nanoscale components (nanoparticles, large molecules) in bulk solutions, at solution interfaces, and in the presence of electric fields. In collaboration with several experimental groups, the PI group will explore the exact conditions under which material systems can self-assemble from different colloidal nanocomponents, characterize the structure and properties of such self-assembled materials, and provide guidance for their future experimental preparation. Of particular interest is to prepare materials with active planar and spherical interfaces covered with nanoparticles and bio-molecules, where their self-assembly processes and overall activity can be controlled by pH, ionic strengths, and electric fields. The research objectives of this work are:1) to study how functionalized nanoparticles and small proteins self-assemble in different solvents, at solvent interfaces, and in the presence of external fields, 2) to evaluate the structure and material properties of such material self-assemblies, 3) to decipher the rules which determine the conditions, under which the systems arrange in different conformations and phases, 4) to closely correlate the experimental and computational studies, and guide the experimental studies to explore possible applications of the materials.The approach is to use large scale atomistic molecular dynamics simulations, parameterized by quantum ab-initio codes, to address the proposed objectives in materials formed by self-assembled nanoscale components. The simulations will be performed with the goal to collect atomically precise data about the studied systems, rigorously analyze the data, and disclose the necessary information from them. Both graduate and undergraduate students will be actively engaged in these studies. They will write the codes, runs the simulations, analyze the data, visualize the obtained structures, and prepare the material for publications, presentations, and proposals for computation resources.Non-Technical AbstractThis award supports computational and theoretical research in the area of advanced materials formed by self-assembly of nanoscale components of inorganic and biological origins. The research will provide fundamental understanding and predictive modeling of the self-assembly process in three types of material systems: (a) colloidal nanoparticles at the interfaces of ionic solutions in electric fields, (b) hybrids of nanoparticles with proteins in ionic solutions, and (c) biologically-inspired non-spherical colloidal nanoparticles. The main aim of this research is to understand the conditions under which these systems form, guide experimentalists in their preparation and optimization, and examine the possible use of these systems in various industrial, energy, and biomedical applications. The educational objectives are: 1) to prepare the next generation of professionals in nanoscience by direct teaching and research experience for graduate students, undergrads and high school teachers, 2) to promote access to science and technology to underrepresented groups of students by reaching women students at all levels through the WISE (Women in Science and Engineering) program at UIC, which includes the WISE Wing inhabitants and the K-12 teachers and students in the WIN (Women in Nanotechnology) program with Motorola and the US Department of Labor, and 3) to attract the general public to nanoscience.