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Self-assembly of chlorophyll mimics


Chlorophyll, the light-harvesting pigment universally found in green plants, is composed of a chlorin- or porphyrinlike disk functionalized by a single alkyl chain. Of special interest is the bacteriochlorophyll (Bchl) molecules utilized by phototropic bacteria living in extremely low-light environment. Bchl molecules self-assemble into chlorosome, a large light-harvesting antennae complex, that allows bacteria to collect energy even in low-light environments in a highly efficient way.

In our lab, we are trying to mimic the Bchl molecules using molecular dynamics simulation to design porphyrin derivatives which effectively self-assemble into the concentric lamellar structure for the next generation optoelectronic devices.

Directed Self-Assembly (DSA) of block copolymers

The directed self‐assembly (DSA) of block copolymers (BCPs) has been suggested as a promising nanofabrication solution. However, further improvements of both the pattern quality and manufacturability remain as critical challenges. Although the use of BCPs with a high Flory‐Huggins interaction parameter (χ) has been suggested as a potential solution, this practical self‐assembly route has yet to be developed due to their extremely slow self‐assembly kinetics.

In our lab, we develop self-consistent field theory to understand the equilibrium properties of DSA and study various kinetic solutions using molecular dynamics simulation for better pattern quality


Design soft nanoparticles from emulsion


Self-assembly of block copolymers (BCPs) in evaporative emulsion provides a simple and effective route for the preparation of anisotropic particles with controlled shape and size. Understanding of thermodynamic phenomena associated with the bending/stretching of the BCP chains confined within the particles is necessary to enable precise control of the shape and microstructure of the particles.

In our lab, we develop strong segregation theory to understand the formation of soft nanoparticles by directly calculating free energy and conduct dissipative particle dynamics simulations to provide design principle in generating soft nanoparticles.

Architecture controlled polymer self-assembly 

Architecture controlled copolymer self-assembly provides a bottom-up route to the synthesis of versatile nanoobjects based on the information encoded in the architecture. By controlling grafting position and density, systematic control of curvature by balancing interfacial tension and bending energy is possible to design various bio mimic structures in solution.

In our lab, we study physics related to the architecture controlled copolymers to understand solution self-assembly of complex structures by using molecular dynamics simulation and dissipative particle dynamics simulation.


Active learning based design of catalytic nanoparticle


High-performing catalysts can be discovered using density functional theory to predict thermodynamic energy descriptors that correlate with detailed microkinetic model results or experimental measurements of catalyst activity and selectivity. However, these analyses take considerable resources, and full theoretical studies cannot keep pace with the accelerating experimental studies of intermetallics. 

In our lab, we search high-performing catalytic nanoparticle using computer based active learning based on the thermal shock experimental data. We construct effective protocol in designing binary and ternary metallic nanoparticle with the minimum content of platinum

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