(575c) Multiscale Modeling of Hierarchical Self-Assembly Towards Advanced Functional Biomaterials

Hierarchical self-assembly provides a pathway for the bottom-up creation of nanomaterials, offering specific structures and functions that are challenging to achieve through top-down methods. Multiscale computational modeling emerges as a powerful tool to understand and control the intricate assembly processes across different length and time scales. This presentation highlights the effectiveness of computational modeling in understanding and directing self-assembly dynamics, with a focus on mesoscopic and microscopic systems.

Starting with the mesoscale examination of particle assembly within evaporating droplets, I integrated the lattice Boltzmann method for multiphase fluid dynamics with Brownian dynamics for particle behavior. These simulations provided profound insights into particle assembly, particularly at the liquid-vapor interface, enhancing the capabilities for sophisticated fabrications. Moving to smaller scales, my research explored the hierarchical self-assembly of peptoids using molecular dynamics simulations. Peptoids, known for their exceptional biocompatibility and stability, offer promising applications in antimicrobials, drugs, and catalysts. Pioneering simulation efforts revealed critical insights into the structures and properties of peptoid-based nanomaterials. Additionally, multiscale simulations were also developed to investigate interactions between the HIV-1 fusion peptide and complex cell membranes. This work provides critical biophysical understanding to inspire drug discovery effort to inhibit HIV-1 cell entry.

This presentation underscores the significance of multiscale simulations in building foundational understanding and envisions future directions for the rational design of advanced functional biomaterials.