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

纳米粒子自组装的原子模拟：离子溶液、溶剂界面和电场

• 批准号: 1309765
• 负责人: Petr Kral
• 金额: $ 23.28万
• 依托单位: University of Illinois at Chicago
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1309765&HistoricalAwards=false
• 关键词: Atomistic; Simulations; Nanoparticle; Self; assembly; Atomistic; Simulations; Nanoparticle; Self; assembly

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.

技术摘要这一奖项支持对胶体纳米级成分（纳米颗粒，大分子）自组装的材料的精确原子建模，在溶液接口处和电场存在。与多个实验组合作，PI组将探讨材料系统可以从不同的胶体纳米组件中自组装的确切条件，从而表征了这种自组装材料的结构和特性，并为其未来的实验制备提供指导。特别有趣的是，用纳米颗粒和生物分子覆盖的有源平面和球形界面准备材料，在这些材料中，它们的自组装过程和整体活动可以通过pH，离子强度和电场来控制。这项工作的研究目标是：1）研究如何在不同溶剂中，在溶剂界面和外部田间的情况下进行功能化功能化的纳米颗粒和小蛋白质自我组装，2）2）以这种物质自组成的结构和物质特性，3）评估在不同的条件下，在不同的条件下，在不同的条件下，在不同的条件下进行了指导，以构成构造和经验，4），4），4）在4）中构成了构造和经验，4）探索材料可能应用的实验研究。该方法是使用大规模的原子分子动力学模拟，通过量子AB-Initio代码参数为参数，以解决由自组装纳米级成分形成的材料中所提出的目标。将执行模拟，目的是收集有关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，运行仿真，分析数据，可视化所获得的结构，并为计算资源的出版物，演示文稿和建议准备材料。没有技术摘要的奖项支持由纳米级成分组成的高级材料领域的计算和理论研究，该领域是由纳米级组成部分组成的，是无机和生物素的纳米级成分。这项研究将在三种类型的材料系统中对自组装过程的基本理解和预测建模：（a）电场中离子溶液界面的胶体纳米颗粒，（b）纳米颗粒与蛋白质的杂化型在离子溶液中蛋白质的杂交杂种，以及（c）生物学上具有生物学的非胶体胶体胶体分性。这项研究的主要目的是了解这些系统形成的条件，指导实验者的准备和优化，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使用。 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纳米技术）与摩托罗拉和美国劳工部的计划，以及3）吸引公众进入纳米科学。