To this end, I have developed coarse-grained models at multiple levels to study the structural and dynamic behavior of these soft materials. We have developed a general theoretical framework to develop thermodynamic consistent coarse-grained models for anisotropic colloids (with non-adsorbing polymer), ligand-stabilized and DNA-coated nanoparticles, and microgel-like particles. To this end, we employ a machine-learning approach to describe effective coarse-grained many-body potentials as well as forces based on atomistic/molecular/particle-based simulations.
Designing dynamic materials and machines that respond, reconfigure, and change shape on demand, requires a better fundamental understanding of not only the link between the microscopic atomistic details of a system and the self-assembled structure at the macroscale, but also on the phase transformation kinetics or shape changes upon actuation.
In order to make progress in the investigation and design of shape-morphing materials, I have developed machine-learning tools to project the high-dimensional phase space containing the particle configurations or trajectories onto a low-dimensional order parameter manifold using dimensionality reduction methods. This mapping onto a low-dimensional manifold enables finding the global (meta)stable states and the relevant set of order parameters that discriminates these (meta)stable states, but allows the investigation of the slow and fast collective modes, and the phase transformation kinetics and pathways upon actuation. I have applied this approach to study the nucleation kinetics of a suspension of charged colloids, and a system of colloidal hard spheres.
I have applied the effective machine-learned potentials and the machine-learning tools to characterize simulation configurations to investigate the self-assembly behavior of plate-like particles on a substrate and in spherical confinement in collaboration with experimental groups. In addition, I have developed various theoretical approaches to predict the self-assembled structures for cellulose nanocrystal suspensions, bent silica rods, tetrahedral-sphere particles, DNA-coated nanocubes.
