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Our research utilizes the unlimited design space of sequence-defined macromolecules and local nanocrystal morphology to create novel functional nanomaterials by understanding and programming their interfaces.


The Foundation
Previous Projects


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Noble Metal Nanocrystals

We studied the role of polyvinylpyrrolidone (PVP) in the formation of Ag nanocubes and the role of stress for facile Ag nanowires. By integrating parameters extracted from simulation (such as deposition free energy profiles, adatom diffusion barriers, and interfacial free energies) and the transition state theory or Wulff construction, we have unraveled the growth mechanisms and inspired further studies on other similar systems. 


Hybrid Materials

We collaborated with the experimentalists to establish a predictive framework for pH-regulated reversible self-assembly of hybrid protein-silica nanoparticles. The framework requires energetic inputs arising from different origins, which are thus obtained separately using colloidal theory and enhanced sampling molecular dynamics simulations. The significance of this work lies in its ability to guide reverse experimental design as the tunable parameters in the simulation are physically connected to solution conditions and protein sequences. 

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Multiscale Theory and Simulation Framework


Events in the atomistic simulations and experimental observables are represented by two distinctive scales. Therefore, explaining phenomena using parameters that are retrievable from simulation requires an additional level of theory or coarse-grained simulation. This has been the core philosophy in both nanocrystal growth and nanoparticle assembly studies.  


Methodology Development

In tackling problems where appropriate methods are not readily available, we proceed to method development. We have developed a multi-scheme thermodynamic integration method to calculate the interfacial free energy at multi-component solid-liquid interfaces. This method is particularly suitable for resolving the interfacial anisotropy of faceted nanocrystals and the resulting thermodynamic shapes upon ligand adsorption.

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