Professor James Kindt, of Emory University, is supported by the Theoretical and Computational Chemistry Program to perform research on self-assembled polymers, domains and disks. Research in James Kindt's group will use off-lattice coarse-grained simulations to study major classes of systems that exhibit reversible self-assembly. Phenomena to be studied include nematic liquid-crystalline ordering in equilibrium polymers; reversible cross-linking of self-assembled fibers into gels or networks, with an emphasis on the structural protein actin; influence of electrostatic dipolar interactions on the shape, size, and position distributions of fluid surfactant monolayer domains at the air-water interface; and liquid-crystalline ordering of self-assembled mixed-lipid bilayer disks or "bicelles". The simulations will employ a novel Monte Carlo approach for modeling polydisperse self-assembled systems to efficiently equilibrate both the number of aggregates and their size and shape distributions. Domain and disk simulations will also rely on a recently developed method for Monte Carlo sampling of equilibrium size and shape distributions of self-assembling two-dimension rings or disks. Simulation models will be designed to permit rigorous tests of statistical theories of self-assembly as well as to shed light on open experimental questions.
Advances in methodology for modeling self-assembled systems and in the fundamental understanding of self-assembly transcend chemistry and also impact materials science and biology. In materials science, reversibly self-assembled aggregates are used as templates in the production of advanced mesoporous materials for catalysis and photonics, and have been polymerized in novel elastomers. Fabrication pathways can be significantly optimized from the improved theory and modeling initiative here. In the biological sciences, the work performed here will aid in analyzing the structure of proteins and in understanding the function of the cell framework.
