Atomic Scale Design of Nanostructures Using In Situ Characterization-Based Kinetic Models

纳米材料的性质取决于其大小、形状和成分，并有可能在可再生能源、通信和医学等具有重大社会影响的应用中创造技术进步。然而，设计具有特定的，所需的尺寸和形状的纳米颗粒仍然是一个巨大的挑战，并且仍然经常采用试错法来制造具有适当尺寸和形态的纳米颗粒。为了减少苛刻和昂贵的实验室试验的数量，需要对合成机制的基本理解，加上预测模型，但目前缺乏。在这个项目中，Karim博士和Lu博士正在开发基于使用微反应器和先进表征技术“观察”金属纳米颗粒生长所获得的详细化学信息的预测动力学模型。这项工作为研究生和本科生提供了学习先进表征工具和参与尖端纳米科学研究的机会，从而实现重大技术进步。 大分子、超分子和纳米化学项目资助了Karim博士和Lu博士在弗吉尼亚理工学院和州立大学的研究，他们正在开发一种具有原位纳米颗粒表征能力的微流体纳米颗粒成核和生长反应器。 独特的技术组合集成了热力学，动力学和先进的原位表征工具，以开发一种方法，使具有特定尺寸和形状的金属胶体纳米颗粒的先验设计。Karim和Lu博士使用他们的微流体方法学，使用原位X射线光谱和动态光散射以毫秒时间分辨率跟踪纳米颗粒合成，以确定合成机制和速率。通过技术的组合测量金属、配体和溶剂之间的分子结构和相互作用，并将其与成核和生长动力学一起沿着使用，以开发能够预测成核和生长期间前体演变成纳米颗粒的化学上一致的动力学模型。这项工作的重点是胶体钯纳米粒子和用于预测特定纳米粒子尺寸，尺寸分布和形态的实验条件的模型的制定。

Atomic Scale Design of Nanostructures Using In Situ Characterization-Based Kinetic ModelsNanomaterials have properties that depend on their size, shape, and composition, and have the potential to create technological advances in applications with significant societal impacts in renewable energy, communication and medicine. However, designing nanoparticles with specific, desired sizes and shapes remains a grand challenge and a trial-and-error approach is still often employed to make nanoparticles with the appropriate size and morphology. To reduce the number of demanding and costly laboratory trials, a fundamental understanding of the synthesis mechanisms, coupled with predictive models, is required but currently is lacking. In this project, Dr. Karim and Dr. Lu are developing predictive kinetic models based on detailed chemical information obtained from "watching" metal nanoparticles grow using microreactors and advanced characterization techniques. The work provides opportunities for graduate and undergraduate students to learn advanced characterization tools and to participate in cutting edge nanoscience research leading to major technological advances. The Macromolecular, Supramolecular and Nanochemistry Program funds Dr. Karim's and Dr. Lu's research at Virginia Polytechnic Institute and State University where they are developing a microfluidic nanoparticle nucleation and growth reactor with in situ nanoparticle characterization capabilities. The unique combination of techniques integrates thermodynamics, kinetics and advanced in-situ characterization tools to develop a methodology for enabling the a priori design of metal colloidal nanoparticles with specific sizes and shapes. Drs. Karim and Lu use their microfluidics methodology to follow the nanoparticles synthesis with millisecond time resolution using in-situ X-ray spectroscopy and dynamic light scattering to determine the synthesis mechanisms and rates. The molecular structures and interactions between the metal, ligands and solvent are measured by a combination of techniques and are used along with the nucleation and growth kinetics to develop thermodynamically consistent kinetic models capable of predicting the evolution of precursors into nanoparticles during the nucleation and growth. The work focuses on colloidal palladium nanoparticles and the formulation of models used to predict the experimental conditions for specific nanoparticle sizes, size distributions and morphologies.