Krypton‐xenon separation properties of SAPO‐34 zeolite materials and membranes
Sign Up to like & getrecommendations! Published in 2017 at "Aiche Journal"
DOI: 10.1002/aic.15434
Abstract: Separation of the radioisotope 85Kr from 136Xe is an important target during used nuclear fuel recycling. We report a detailed study on the Kr and Xe adsorption, diffusion, and membrane permeation properties of the silicoaluminophosphate… read more here.
Keywords: separation properties; krypton xenon; separation; xenon separation ... See more keywords
Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04958-z
Abstract: The Mg adsorption and diffusion behaviors on nitrogen-doped (N-doped) Mo2C monolayer have been investigated by the first principles based on density functional theory (DFT). To investigate the effect of nitrogen concentration on adsorption energies, Mo2C1−xNx… read more here.
Keywords: adsorption; nitrogen doped; diffusion; adsorption diffusion ... See more keywords
Surface adsorption and diffusion of N on γ-Fe–Al (111) using first principles calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Iron and Steel Research International"
DOI: 10.1007/s42243-018-0205-1
Abstract: The adsorption and diffusion of N on γ-Fe–Al (111) surface have been investigated using the first principle calculations combined with density functional theory to explore the formation mechanism of AlN in the oxidation process of… read more here.
Keywords: surface; using first; diffusion 111; adsorption ... See more keywords
First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.05.052
Abstract: Abstract Using first-principles calculations based on density functional theory, we systematically study the adsorption and diffusion behaviors of single oxygen (O) atom on the (0 0 1) surfaces of TiN, ZrN and HfN nitride coatings. The top… read more here.
Keywords: adsorption; adsorption diffusion; study adsorption; zrn hfn ... See more keywords
Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.06.016
Abstract: Abstract Spin-unrestricted density functional theory (DFT) calculation was carried out to investigate the adsorption and diffusion of lithium atom on pristine and N-doped silicon carbides (SiCNTs). It is shown that N-doping reduced the structural stability… read more here.
Keywords: density functional; diffusion lithium; doped silicon; adsorption diffusion ... See more keywords
Molecular simulations of a CO 2 /CO mixture in MIL-127
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.032
Abstract: Abstract Adsorption and diffusion of an equimolar feed mixture of CO2 and CO in MIL-127 at three different temperatures and pressures up to 12 bar were investigated by molecular simulations. The adsorption was simulated using Gibbs-Ensemble… read more here.
Keywords: molecular simulations; mixture mil; simulations mixture; adsorption diffusion ... See more keywords
Adsorption desulfurization performance and adsorption-diffusion study of B2O3 modified Ag-CeOx/TiO2-SiO2.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2018.09.037
Abstract: In this work, the adsorption desulfurization performance and adsorption diffusion study of B2O3 modified Ag-CeOx/TiO2-SiO2 adsorbent were investigated. The adsorption desulfurization performance was studied by batch and fixed bed tests. The homogeneous surface diffusion model… read more here.
Keywords: adsorption; diffusion; adsorption diffusion; adsorption desulfurization ... See more keywords
DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces
Sign Up to like & getrecommendations! Published in 2021 at "Surface Science"
DOI: 10.1016/j.susc.2021.121920
Abstract: Abstract An extensive study of adsorption and diffusion of O , O 2 , O H and H 2 O on C u ( 100 ) surfaces was performed by means of DFT calculations. The… read more here.
Keywords: study adsorption; adsorption; diffusion; 100 surfaces ... See more keywords
Effect of Geological Depths on CH4 Adsorption, Diffusion, and Swelling in Kaolinite by Molecular Simulations
Sign Up to like & getrecommendations! Published in 2020 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.9b03859
Abstract: The demand for energy in the world has increased dramatically, leading to an increase in the geological depth of unconventional natural gas development such as shale gas. Comprehension adsorption a... read more here.
Keywords: adsorption; geological depths; depths ch4; effect geological ... See more keywords
Adsorption and Diffusion of Methane and Carbon Dioxide in Amorphous Regions of Cross-Linked Polyethylene: A Molecular Simulation Study
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b00690
Abstract: We perform Monte Carlo (MC) and molecular dynamics (MD) simulations to study the adsorption and diffusion properties of methane and CO2 in cross-linked polyethylene in the temperature range 300–600 K. A hybrid MC/MD approach was… read more here.
Keywords: gas; linked polyethylene; cross; adsorption ... See more keywords
Integrating Adsorption and Diffusion in Nanopores Using Thermodynamics and Equations of State
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b02379
Abstract: On the orders of nanometers, diffusion and adsorption effects deviate significantly from current conventional models, which results in limited estimation accuracy of hydrocarbon capacity and recove... read more here.
Keywords: diffusion nanopores; diffusion; integrating adsorption; thermodynamics ... See more keywords