Modeling and Theory
With the availability of very fast computers and novel algorithms, buttressed by the tremendous success seen during recent decades in understanding model polymer systems, modeling is emerging at the center of polymer research. The various modeling techniques that include molecular dynamics at one extreme and numerical solutions of constitutive equations at the other extreme have the full capacity to formulate the designs of novel hybrid polymeric architectures and various assembly processes in solutions and bulk. A tremendous effort has been mounted, with considerable success, in understanding glass transition, crystallization, block-copolymer morphologies, polyelectrolytes, and flow effects. This progress will grow into an even stronger platform of research that deals with the interdisciplinary areas of biology, nanoscience, materials, and energy devices. The fundamental theoretical concepts that have been cultivated in the past to understand complex polymers, and the validation of such concepts by experimentation place the polymer theory at a pivotal position to lay the foundation for a systematic understanding of biological behavior and electronic properties of polymers.
The premise of modeling and theory consists of (a) development of new algorithms for multiscale modeling to cover classical phenomena at the multitude of length and time scales, (b) large-scale massive simulations with cluster-of-clusters array, (c) development of quantum methods for polymers, (d) promulgation of fundamental principles, by using statistical mechanics methodologies, in the contexts of assembly, phase behavior, transport, friction, adhesion, ionics and electronics, (e) tandem interaction with all experimental efforts, and (f) networking of experimental and modeling data with the cyber.
The modeling and theory will continue to be an integral part of polymer research at all levels of inquiry that include polymer synthesis, biological-synthetic hybrids, physical assembly in solutions, membrane-polymer composites, nanocomposites, crystallization, glasses, gels, fuel cells, electronic sheets, and fuel cells. In particular, characterization of the new materials that will be synthesized in polar media will be significantly aided by theory and modeling. The current success of the implementation of polymer theory in the designs of novel polymer architectures is expected to grow enormously in the emergent new areas of research presented by the polymer community.