Self-Assembly and Phase Behavior of Model Nanoparticles with Attached Chains (Abstract)

摘要

Recently synthesized nanostructures, such as spheres, rods, and tetrahedra, have potential for use as building blocks in a variety of biomedical and electronic devices. Computational models can provide a rational basis for the design of molecules that will self-assemble in a predefined manner. To this end, we use grand canonical Monte Carlo simulations on a cubic lattice to examine the aggregation and phase separation of several model objects. These objects consist of a rigid nanoparticle of roughly spherical or cubic shape attached to a single flexible tail segment. An attractive interaction of unit strength occurs between neighboring lattice sites containing rigid segments and all other interactions are set to zero. This corresponds to attractive nanoparticles attached to chains in a neutral (theta) solvent.