Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.150019
Abstract: Among the two-dimensional materials of the post-graphene era, borophene has raised an enormous interest due to its unprecedented diversity of structures and the wide variety of potential applications, including its ability for hydrogen storage. In… read more here.
Keywords: hydrogen storage; slit pores; storage; storage capacity ... See more keywords
Quantum effect on adsorption of fluids in slit pores: A DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.112262
Abstract: Abstract In this paper, the Wigner-Kirkwood quantum theory and the Weeks-Chandler-Andersen (WCA) effective diameter method in Classical DFT are employed to account for the effects of quantum corrections on the Helmholtz free energy of bulk… read more here.
Keywords: effect; slit pores; quantum effect; adsorption fluids ... See more keywords
Direct visualization and molecular simulation of dewpoint pressure of a confined fluid in sub-10 nm slit pores
Sign Up to like & getrecommendations! Published in 2019 at "Fuel"
DOI: 10.1016/j.fuel.2018.08.050
Abstract: Abstract The fluid phase behavior characterization at nanoscale is a challenging and significant problem for many processes such as polymer analysis, drug delivery, carbon dioxide storage, and petroleum production, among others. It is commonly accepted… read more here.
Keywords: slit pores; sub; molecular simulation; pressure ... See more keywords
Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.0c01292
Abstract: In this Focus Review, we put the spotlight on very recent insights into the fascinating world of wet chemistry in the realm offered by nanoconfinement of water in mechanically rather rigid and chemically inert planar… read more here.
Keywords: confinement controlled; slit; water; chemistry ... See more keywords
Topological Frustration Triggers Ultrafast Dynamics of Monolayer Water Confined in Graphene Slit Pores
Sign Up to like & getrecommendations! Published in 2024 at "Nano Letters"
DOI: 10.1021/acs.nanolett.4c04077
Abstract: Nanoconfined water exhibits astonishing properties that offer new opportunities in physics, biology and technology like energy-storage applications. Here we study such nanoconfined water using ab initio molecular dynamics simulations to elucidate the structure and dynamics… read more here.
Keywords: topological frustration; water; triggers ultrafast; slit pores ... See more keywords
Effect of applied magnetic fields on the morphology of nematic nanobridges in slit pores
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Physics"
DOI: 10.1080/00268976.2024.2428818
Abstract: In this paper, we report a molecular dynamics study of the effect of the application of magnetic fields on the morphology of nematic nanobridges of 32,000 oblate Gay-Berne particles in slit pores favouring homeotropic anchoring.… read more here.
Keywords: effect; morphology nematic; fields morphology; nematic nanobridges ... See more keywords