Controlling the rate of discharging by loading nanoparticles incorporating numerical method in presence of water within the storage enclosure
In this groundbreaking study, an adaptive grid approach was harnessed to simulate the
unsteady phenomena of freezing within a complex enclosure, employing an implicit …
unsteady phenomena of freezing within a complex enclosure, employing an implicit …
Understanding water diffusion behaviors in epoxy resin through molecular simulations and experiments
The unclear understanding of the water diffusion behavior posts a big challenge to the
manipulation of water absorption properties in epoxy resins. Herein, we investigated the …
manipulation of water absorption properties in epoxy resins. Herein, we investigated the …
Computational study of palladium percentage and oxygen ratio effects on air-methane catalytic combustion in a helical microchannel: A molecular dynamics approach
Combustion is an exothermic chemical process between an explosive substance and an
oxidizing agent that is accompanied by heat generation and chemical change of raw …
oxidizing agent that is accompanied by heat generation and chemical change of raw …
First-principles calculations to investigate the physical properties of lead-free double perovskites Cs2AgXCl6 (X= P, Co, As, Cd) for optoelectronic applications
In this work, we have been systematically studied the structural, electronic, optical,
mechanical, and thermodynamic properties of double perovskite Cs 2 AgXCl 6 (X= P, Co …
mechanical, and thermodynamic properties of double perovskite Cs 2 AgXCl 6 (X= P, Co …
Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X= Cl and F) double perovskite compounds via density functional theory (DFT)
Double perovskite (DP) structures have attracted considerable interest because of their
possible utilization in optoelectronic and thermoelectric equipment. This study employs the …
possible utilization in optoelectronic and thermoelectric equipment. This study employs the …
Sensing potential of C6N8 for ammonia (NH3) and nitrogen triflouride (NF3): A DFT study
U Saleem, R Jamil, H Nadeem, H Ahmed… - Journal of Molecular …, 2024 - Elsevier
The detection of toxic gases (NH 3 and NF 3) in regulating and monitoring air quality in the
atmosphere has drawn a lot of attention. Herein, we explored a novel material (C 6 N 8) for …
atmosphere has drawn a lot of attention. Herein, we explored a novel material (C 6 N 8) for …
Effect of SBS structure on viscosity of SBS-modified asphalt based on molecular dynamics: Insights from shearing phase morphology, adsorption and swelling …
Optimizing styrene–butadiene–styrene copolymer (SBS) design for pavement engineering is
crucial for producing cost-effective SBS modifiers and improving road quality. Five types of …
crucial for producing cost-effective SBS modifiers and improving road quality. Five types of …
Adsorption behavior of Rh-doped graphdiyne monolayer towards various gases: a quantum mechanical analysis
In this study, the conformational properties of pure Graphdiyne (GDY) and Rh-doped (Rh-
GDY) for the CO, NO, and NH 3 gases are investigated using DFT computations. The do** …
GDY) for the CO, NO, and NH 3 gases are investigated using DFT computations. The do** …
Structural, mechanical, electronic and optical properties of MFe2O4 (M= Zn, Cu, Si) ferrites for electrochemical, photocatalytic and optoelectronic applications
First principles density functional calculations within the Cambridge Serial Total Energy
Package (CASTEP) code applied to widely explore structural, mechanical, electronic and …
Package (CASTEP) code applied to widely explore structural, mechanical, electronic and …
Novel preparation of Sb2O3:Ag/Si solar cell fabricated utilising thermal evaporation method: studies on structural, morphology microstructural, topographic imaging …
Thin-film semiconductors based on Ag-doped Sb2O3 are promising prospects for the
creation of future-generation high-efficiency, low-cost solar cell systems. This is due to their …
creation of future-generation high-efficiency, low-cost solar cell systems. This is due to their …