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Advancing manufacturing through computational chemistry (Conference) | OSTIGOV
The capabilities of nanotechnology and computational chemistry are reaching a point of convergence. New computer hardware and novel computational methods have created opportunities to test proposed nanometer-scale devices, investigate molecular manufacturing and model and predict properties of new materials. Experimental methods are also beginning to provide new capabilities that make the possibility of manufacturing various devices with atomic precision tangible. In this paper, we will discuss some of the novel computational methods we have used in molecular dynamics simulations of polymer processes, neural network predictions of new materials, and simulations of proposed nano-bearings and fluid dynamics in nano- sized devices.