The objective of the proposed research is to present an integrated approach for conducting simulations at the atomistic level using ab initio quantum mechanical potential-energy surfaces and force fields computed at high-level with extended basis sets. The approach involves (1) electronic structure calculations (using GAUSSIAN 2003 software) of non-equilibrium clusters within the cut-off radius of a material, (2) sampling of the subset of the system configuration space that is important in the dynamics using MD methods augmented with novelty sampling procedures, and (3) accurate interpolation between the computed points using neural network (NN) with early stopping and regularization methods employed to improve network performance. The accuracy of the method will be tested and validated in wide range of manufacturing processing including nanometric cutting, tribology, and material testing. This approach will be extended this to other applications involving carbon nanotubes and synthesis of microcrystalline diamond by chemical vapor deposition (CVD).
Molecular dynamics (MD) and Monte Carlo (MC) simulations can be applied for modeling a wide range of manufacturing processes including ultraprecision machining, grinding, and polishing as well as materials testing, and tribology. The method proposed is a generalized method in that it can be applied for a wide range of fields in engineering as well as in basic chemistry, physics, biology, and other scientific fields of endeavor. This problem will be addressed by an interdisciplinary group of researchers from chemistry, electrical engineering, and mechanical engineering, math and materials science background working with graduate and undergraduate (through NSF REU program) students from these disciplines. Research conducted will be fully integrated with the graduate level education. We intend to interact with industry and national laboratories involved in this area. Attempts will be made to recruit U.S. born women, minority, and physically impaired students to work on this project.
