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cond-mat.mtrl-sci2021
First principles study of electron transport through diarythylene transition metal dichalcogenide molecular switch
A. Ramazani, F. Shayeganfar, V. Sundararaghavan +1
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-e…
cond-mat.mtrl-sci2021
Understanding defect structures in metal additive manufacturing via molecular dynamics
Gurmeet Singh, Anthony M. Waas, Veera Sundararaghavan
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a tar…
cond-mat.mtrl-sci2020
Modeling Self-Healing Behavior of Vitrimers using Molecular Dynamics with Dynamic Cross-Linking Capability
Gurmeet Singh, Veera Sundararaghavan
Vitrimers are a special class of polymers that undergo dynamic cross-linking under thermal stimuli. Their ability to exchange covalent bonds can be harnessed to mitigate damage in…