Enhanced Thermal Boundary Conductance across GaN/SiC Interfaces with AlN Transition Layers.

Heat dissipation plays a crucial role in the performance and reliability of high-power GaN-based electronics. While AlN transition layers are commonly employed in the heteroepitaxial growth of GaN-on-SiC substrates, concerns have been raised about their impact on thermal transport across GaN/SiC interfaces. In this study, we present experimental measurements of the thermal boundary conductance (TBC) across GaN/SiC interfaces with varying thicknesses of the AlN transition layer (ranging from 0 to 73 nm) at different temperatures. Our findings reveal that the addition of an AlN transition layer leads to a notable increase in the TBC of the GaN/SiC interface, particularly at elevated temperatures. Structural characterization techniques are employed to understand the influence of the AlN transition layer on the crystalline quality of the GaN layer and its potential effects on interfacial thermal transport. To gain further insights into the trend of TBC, we conduct molecular dynamics simulations using high-fidelity deep learning-based interatomic potentials, which reproduce the experimentally observed enhancement in TBC even for atomically perfect interfaces. These results suggest that the enhanced TBC facilitated by the AlN intermediate layer could result from a combination of improved crystalline quality at the interface and the "phonon bridge" effect provided by AlN that enhances the overlap between the vibrational spectra of GaN and SiC.

A structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of Crimean-Congo hemorrhagic fever virus.

BACKGROUND & OBJECTIVES: Crimean-Congo Hemorrhagic Fever Virus (CCHFV) is a vector borne pathogen, well-known for causing endemic hemorrhagic fever in Asia, Europe and Africa. There is no specific drug or vaccine available against CCHFV. The recent upsurge of Crimean-Congo Hemorrhagic Fever around the globe has made it a major health issue and this demands investigation for specific inhibitors to viral proteins. The objective of this study was to assess inhibitors that may have the potential to dock CCHFV nucleoprotein which plays an important role in viral assembly. METHODS: We performed structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of CCHFV. Screening was performed by a webserver, MtiOpenScreen which gave 1000 drug-like molecules from PubChem. PyRx Autodock vina was utilized to dock the protein. The docking poses were observed for interaction analysis by LigPlot+. This study provided ten potential candidates capable of binding to the active site of NP of CCHFV. The selected hits were then subjected to toxicity prediction by ProTox-II. RESULTS: Four hits were identified that specifically dock nucleoprotein at the presumed binding site. Furthermore, these compounds have less binding energy i.e., 9.7 kcal/mol, 9.8 kcal/mol and 10.4 kcal/mol and with equal toxicity measures when compared to an FDA approved drug. INTERPRETATION & CONCLUSION: This study illustrates that virtual screening is an efficient in silico approach to identify target-specific inhibitors. Researchers in this area who investigate drugs or synthesize agents against CCHFV with better efficacy could utilize reported inhibitors rather than trying random compounds ambivalently.

Bifurcation analysis and chaos control for a plant-herbivore model with weak predator functional response.

The interaction between plants and herbivores is one of the most fundamental processes in ecology. Discrete-time models are frequently used for describing the dynamics of plants and herbivores interaction with non-overlapping generations, such that a new generation replaces the old at regular time intervals. Keeping in view the interaction of the apple twig borer and the grape vine, the qualitative behaviour of a discrete-time plant-herbivore model is investigated with weak predator functional response. The topological classification of equilibria is investigated. It is proved that the boundary equilibrium undergoes transcritical bifurcation, whereas unique positive steady-state of discrete-time plant-herbivore model undergoes Neimark-Sacker bifurcation. Numerical simulation is provided to strengthen our theoretical discussion.