State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, P. R. China.
Langmuir. 2022 Sep 20;38(37):11137-11148. doi: 10.1021/acs.langmuir.2c01192. Epub 2022 Sep 7.
Understanding the behaviors of nanoparticles at interfaces is crucial not only for the design of novel nanostructured materials with superior properties but also for a better understanding of many biological systems where nanoscale objects such as drug molecules, viruses, and proteins can interact with various interfaces. Theoretical studies and tailored computer simulations offer unique approaches to investigating the evolution and formation of structures as well as to determining structure-property relationships regarding the interfacial nanostructures. In this feature article, we summarize our efforts to exploit computational approaches as well as theoretical modeling in understanding the organization of nanoscale objects at the interfaces of various systems. First, we present the latest research advances and state-of-the-art computational techniques for the simulation of nanoparticles at interfaces. Then we introduce the applications of multiscale modeling and simulation methods as well as theoretical analysis to explore the basic science and the fundamental principles in the interfacial nanoparticle organization, covering the interfaces of polymer, nanoscience, biomacromolecules, and biomembranes. Finally, we discuss future directions to signify the framework in tailoring the interfacial organization of nanoparticles based on the computational design. This feature article could promote further efforts toward fundamental research and the wide applications of theoretical approaches in designing interfacial assemblies for new types of functional nanomaterials and beyond.
理解纳米粒子在界面上的行为不仅对于设计具有优异性能的新型纳米结构材料至关重要，而且对于更好地理解许多生物系统也至关重要，在这些系统中，纳米级物体（如药物分子、病毒和蛋白质）可以与各种界面相互作用。理论研究和定制的计算机模拟为研究结构的演变和形成以及确定有关界面纳米结构的结构-性质关系提供了独特的方法。在这篇专题文章中，我们总结了我们利用计算方法和理论建模来理解各种系统界面上纳米级物体组织的努力。首先，我们介绍了用于模拟界面上纳米粒子的最新研究进展和最先进的计算技术。然后，我们介绍了多尺度建模和模拟方法以及理论分析的应用，以探索界面纳米粒子组织的基础科学和基本原理，涵盖了聚合物、纳米科学、生物大分子和生物膜的界面。最后，我们讨论了未来的方向，以根据计算设计来表示定制界面纳米粒子组织的框架。这篇专题文章可以促进在设计新型功能纳米材料等界面组装体的基础研究和理论方法的广泛应用方面的进一步努力。
