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COMPUTATIONAL STUDY ON THE Cu-RICH SIDE OF ALUMINUM-COPPER PHASE DIAGRAM
(2018-08-21)
Cu-rich side of Al-Cu phase diagram has not been studied extensively as the Al-rich side. It is well established that a one-phase (α phase) exists at 300oC between the 82% Cu and pure Cu, and at the eutectic temperature ...
Molecular dynamics (MD) thermal simulations of molecular bridging across the cathode-separator interface in Li-ion cell
(2019-08-15)
While Li-ion cells show outstanding electrochemical performance, their poor thermal transport characteristics results in reduced performance as well as significant safety concerns. The heterogeneous interface between cathode ...
Investigation of Computational Determination of Elastic Properties for Silicon Nitride and Silicon Carbonitride Materials
(2020-08-10)
Silicon nitride and silicon carbonitride materials are versatile materials exhibiting useful properties at high temperatures and pressures. This study investigates the use of molecular dynamics simulations to determine ...
MOLECULAR LEVEL MECHANICAL PROPERTIES OF ULTRA HIGH TEMPERATURE CERAMICS AND THEIR NANOCOMPOSITES
(2020-08-19)
Ultra High-Temperature Ceramics (UHTC) have been of great interest in the spacecraft, aerospace, and aeronautic industry due to their high melting point and their potential application as a protective material for the ...
Molecular dynamics simulations of the adenylate kinase enzyme and its mutant states
(2022-12-19)
Adenylate kinase (AK) is a small, monomeric enzyme present across all domains of life. It is responsible for maintaining homeostasis of an intracellular adenylate pool and catalyzes a reversible transfer of the phosphoryl ...