Energy Conversion and Utilization Technologies (ECUT) Program: Materials by Design: Assessment of Theoretical and Experimental Tools for Applied Research and Exploratory Development on Certain Energy Technologies

摘要

The directive for this assessment is to determine whether it is, or soon will be, feasible to develop, verify, and then utilize theoretical models of certain interatomic phenomena in order to design and optimize practical engineering processes and materials. The interatomic phenomena which form the focus of the assessment are in the technologically important areas of heterogeneous catalysis, tribology, and adhesion in materials science. A determination of the prospects for gaining such a modeling capability requires an assessment of the present and projected future status of: (1) the ability of theoretical methods to characterize and model certain interatomic phenomena in a realistic manner; (2) the availability of high speed, large memory computing machinery (supercomputers) with sufficient power to effectively implement and apply the theoretical methods; and (3) the capacity of advanced experimental techniques to observe and identify the atomic nature of the specified phenomena in industrial processes and materials. The assessment described in this report was derived from the results of three tasks; each task determining the status of one of the areas named above. This document presents the findings obtained from the performance of those tasks. (ERA citation 14:019869)