Los Alamos National Laboratory has a cross-disciplinary, experimental and theoretical, project on polymer aging. As part of this project, T-12 is carrying out molecular simulations to elucidate the microscopic structure of selected polyurethane and disiloxane polymers. Of particular interest is the determination, in conjunction with neutron and x-ray scattering experiments, of the conformations of hard and soft segments in estane, a polyurethane elastomer used as a binder in high explosives. The simulations are also designed to provide information about the effect of structural changes, induced by aging mechanisms, on the mechanical properties of the polymers and high explosives.
Commercial computer codes, such as those distributed by Molecular Simulations, Inc. (MSI), as well as in-house codes are used in the project. Portions of the work will be carried out on massively parallel platforms using order-N tight-binding algorithms.
People in T-12 working on this project include: