DoE Funding Opportunity - Computer-Aided Design of Advanced Materials

The quest for materials for use at high temperatures and for the separation and storage of hydrogen is one of the dominant themes in materials development for efficient energy systems. Computer simulation to study the structure, properties, and processing of materials on the atomic scale is needed to speed the advancement of innovative strategies that would replace traditional, trial-and-error experimental methods which are costly and time-consuming. A wide range of computer modeling tools, ranging from highly accurate quantum mechanics methods to simple interatomic potentials, could be brought to bear on addressing critical materials needs. In simulating the mechanical behavior of materials one needs to incorporate the relevant length and time scales of the problem, ranging from the level of the atoms, via the various length scales associated with the dynamical behavior of interacting dislocation and grain microstructures, all the way up to the continuum level. The goal is the development of designed materials with specified mechanical design criteria. The resulting microstructurally designed materials are important, for example, in withstanding extremely high temperatures and extreme environments. Needed properties are elevated melting temperatures, oxidation resistance, creep resistance, and intrinsic toughness. In gas separation and storage systems, there is a need to use computer simulations for the development of novel membranes for gas separations, especially hydrogen separation from coal-derived gases. Novel membranes could include: micro-engineered membranes, nano-composite membranes, inorganic membranes, and those needed for membrane reactors. The diversity of transport mechanisms and their dependence on local defect structure requires extensive theory, modeling and simulation to establish the basic principles and design strategies for improved membrane materials and storage devices. Theory, modeling, and simulation will enable (1) understanding the physics and chemistry of hydrogen interactions at the appropriate size scale and (2) the ability to simulate, predict, and design materials performance for separation and storage. An effective way to accelerate research in this field is to use advances in materials simulations and high performance computing and communications to guide experiments. This synergy between experiment and advanced materials modeling will significantly enhance the synthesis of novel high-temperature materials. The studies should only address materials of interest to fossil energy conversion systems. Read more