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Article
Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study
We have performed the molecular dynamics simulation to obtain energy, pressure, and self-diffusion coefficient of helium at different temperatures and densities using Lennard–Jones (LJ), Hartree–Fock dispersio...
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Article
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
A new pair potential energy function of neon has been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain an analytical potential form. The pair potentia...
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Article
Facile and green synthesis of ZnO nanostructures in a room-temperature ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Pure hexagonal phase of ZnO nanoparticles have been successfully synthesized via microwave assisted decomposition of zinc acetate precursor in a green solvent, the ionic liquid, 1-hexyl-3-methylimidazolium bis...
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Article
Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study
Grand canonical Monte Carlo (GCMC) simulation combined with ab initio quantum mechanics calculations were employed to study methane storage in homogeneous armchair open-ended single-walled silicon nanotubes (S...
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Article
Thermal conductivity and heat transport properties of graphene nanoribbons
The graphene nanoribbons (GNRs) are promising candidate for next-generation electronic materials. Herein, the thermal conductivity (TC) and heat transport properties of GNRs were investigated as a function of ...
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Article
Graphene nanosheets as efficient adsorbent for an azo dye removal: kinetic and thermodynamic studies
Graphene nanosheets were synthesized by a cost effective, simple, and environmentally friendly procedure via burning Mg ribbons in dry ice. The graphene nanosheets were characterized by seven methods including...
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Article
Electrical conductivity, thermal conductivity, and rheological properties of graphene oxide-based nanofluids
Highly stable graphene oxide (GO)-based nanofluids were simply prepared by dispersing graphite oxide with the average crystallite size of 20 nm, in polar base fluids without using any surfactant. Electrical co...
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Article
Influence of preparation methods of microwave, sol–gel, and hydrothermal on structural and optical properties of lanthania nanoparticles
In this work, the nearly pure hexagonal phase of lanthania nanoparticles (NPs) was successfully synthesized using three methods: microwave, sol–gel, and hydrothermal. The samples were characterized using nine ...
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Article
Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties
We performed molecular dynamics simulations to investigate the properties of glycerol for a wide range of temperatures at standard pressure. We calculated structural (radial distribution functions and pair pot...
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Article
Transparent and robust omniphobic surface using colloidal polymer layers
Herein, the transparent omniphobic coating on glass slides was fabricated by using three different colloidal dispersions as sacrificial templates for a silica sol to make nano-scale surface roughness. These su...
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Article
Bi-doped VO2 coated onto wood as a highly efficient photoabsorber in interfacial solar steam generation
Addressing the challenge of water scarcity effectively involves employing a scalable, affordable, maintainable, porous, and efficient interfacial surface solar steam generator (ISSG). Herein, we explore that t...
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Article
Assessment of the cytotoxicity of silver-graphene oxide nanocomposites on Escherichia coli and glioblastoma cancer cells
In this research, we examined the toxicity of Ag-graphene oxide (GO) nanocomposites against both the Gram-negative bacterium Escherichia coli and Glioblastoma cancer cells (U87MG). Our findings reveal that Ag-GO ...