Now showing items 1-2 of 2
DFT study of doped and functionalized fullerene based materials for lithium-ion battery applications
(Georgia Institute of Technology, 2017-04-07)
The transition metal oxides (TMO) currently used as cathode materials are expensive, strategically scarce, toxic and have environmental implications. The crystal structure of these materials sets an upper bound on the ...
Development and validation of dissipative particle dynamics with energy conservation particle method to simulate shock response of high energetic materials at micrometer length scales
(Georgia Institute of Technology, 2014-10-22)
There is a need for a unified simulation framework to simulate meso-scale response of HE materials. DPDE, a relatively recently introduced particle method holds great promise due to built in conservation of mass, momentum ...