Computational simulation and modeling of polymer-composite nanoparticles: New insights and directions for advanced materials

With the recent advent of an experimental technique for producing polymer particles of arbitrary composition and size [1,2], computational techniques that allow- detailed examination of the structure and properties of sub-micron sized particles have become invaluable tools. In particular, molecular modeling provides a way of visualizing processes at a sub-macromolecular level that also connects theory and experiment. Particularly attractive from a computational point of view, is that the particles are very close to the size scale where a complete atomistic model can be studied without using artificial constraints such as periodic boundary conditions, yet these particles are too small for traditional experimental structure/property determination. Polymeric particles in the nano- and micrometer size range may show many new and interesting properties due to size reduction to the point where critical length scales of physical phenomena become comparable to or larger than the size of the structure itself. This size-scale mediation of the properties (mechanical, physical, electrical, etc) opens a facile avenue for the production of materials with pre-designed properties.[3,4] We have developed a number of novel and powerful computational techniques that allow us to develop a molecular level understanding of how the various properties arc influenced by the size-scale of the material. [5-7] The primary tool is a molecular dynamics-based computational algorithm for generating and modeling polymer nano-particles which leads to particles that are as similar as possible to the experimentally created polymer particles.[7']