Molecular Dynamics Simulation of Drying and Self-assembly*

Large-scale molecular modeling has found increasingly wide applications in materials research and discovery. In this talk, I will first use large-scale molecular dynamics simulation to help understand how solvent evaporation can be utilized to assemble, disperse, and separate colloidal particles and/or polymers and therefore serves as the basis of many facile and economic techniques for the fabrication and manufacturing of colloidal and polymeric materials. Then I will introduce a new package developed for LAMMPS that will enable fast computational studies of materials involving rod-shaped constituents, including colloidal rods, liquid crystals, and filamentous materials such as carbon nanotubes and biological filaments. Finally, our recent work on using machine learning methods to predict materials properties of polymers and to understand the nature of the self-assembly process of biological macromolecules will be discussed.