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

技术摘要该奖项支持对胶体纳米级组件(纳米颗粒、大分子)在溶液中、溶液界面和电场中自组装的材料进行精确的原子建模。PI小组将与几个实验小组合作，探索不同胶体纳米组件自组装材料体系的确切条件，表征此类自组装材料的结构和性能，并为其未来的实验准备提供指导。人们特别感兴趣的是制备具有活跃的平面和球形界面的材料，其表面覆盖着纳米颗粒和生物分子，其中它们的自组装过程和总体活性可以通过pH、离子强度和电场来控制。这项工作的研究目标是：1)研究功能化纳米粒子和小蛋白质如何在不同的溶剂中、在溶剂界面和存在外场的情况下自组装，2)评估这种材料自组装的结构和材料性质，3)破译决定体系以不同构象和相排列的条件的规则，4)密切联系实验和计算研究，并指导实验研究探索材料的可能应用。方法是使用大规模原子分子动力学模拟，由量子从头计算程序参数化，以解决由自组装纳米组件形成的材料中的拟议目标。进行模拟的目的是收集有关所研究系统的原子精确数据，严格分析数据，并披露必要的信息。研究生和本科生都将积极参与这些学习。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。非技术摘要该奖项支持先进材料领域的计算和理论研究，这些材料是由无机和生物来源的纳米级组件自组装形成的。这项研究将为三类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上的胶体纳米颗粒，(B)纳米颗粒与离子溶液中蛋白质的杂化，以及(C)生物启发的非球形胶体纳米颗粒。这项研究的主要目的是了解这些系统形成的条件，指导实验者进行准备和优化，并检查这些系统在各种工业、能源和生物医学应用中的可能用途。其教育目标是：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，培养下一代纳米科学专业人员；2)通过UIC的WISE(科学和工程女性)计划接触各级女学生，促进未被充分代表的学生群体获得科学和技术；3)通过与摩托罗拉和美国劳工部合作的WIN(纳米技术女性)计划，包括WISE翼居民和K-12教师和学生，促进未被充分代表的学生获得科学和技术；以及3)吸引普通公众对纳米科学感兴趣。

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.