Computational Design of Soft Materials
Polymers, liquid crystals, colloids, and more
Polymers and soft matter, such as colloids and peptides, are ubiquitous in both biological and synthetic systems. Complex structural and dynamical behaviors, resulting from atomistic and molecular interactions, can lead to various assembled structures, and in turn, give rise to different material properties. To develop materials with desired properties for commercial products, and advanced energy and biomedical applications, predicting the assembly of polymers and soft matter from their molecular structures and processing conditions is essential.
Our research aims at quantifying the effects of molecular architectures on the static and dynamic behaviors of polymers and soft matter at microscopic level using atomistic simulations. We also use coarse-grained simulations and statistical mechanics theories to bridge the gap in length and time-scales between the atomistic simulations and the more macroscopic observations and measurements in experiments. Altogether, we expect to use multi-scale simulations and theories to guide the rational design of high-performance soft materials.
Our research interests include:
Phase behaviors and crystallization of recycled polymers
Molecular design of conjugated polyelectrolytes for bioelectronics
Computational assembly of polyrotaxanes and psuedopolyrotaxanes for 3D printing (collaboration with Prof. Chenfeng Ke)
Hierarchical assembly of biological and biomimetic molecules
"Simplify, then add lightness"
-- Collin Chapman