Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Corrosion Science"
DOI: 10.1016/j.corsci.2019.05.016
Abstract: Abstract The passivity of Fe(110) in a 0.316 M NaOH solution (pH = 13.5) was investigated using Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the formation of Fe(OH) 2 species on… read more here.
Keywords: using reactive; passivity; reactive force; molecular dynamics ... See more keywords
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2022 at "Biomacromolecules"
DOI: 10.1021/acs.biomac.1c01110
Abstract: Cellulose nanocrystals (CNCs) offer excellent mechanical properties. However, measuring the strength by performing reliable experiments at the nanoscale is challenging. In this paper, we model Iβ crystalline cellulose using reactive molecular dynamics simulations. Taking the… read more here.
Keywords: strength; molecular dynamics; using reactive; failure ... See more keywords
Thermodynamic and Kinetic Studies of Methylene Blue Degradation Using Reactive Adsorption and Its Comparison with Adsorption
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical & Engineering Data"
DOI: 10.1021/acs.jced.7b00379
Abstract: Granular activated carbon doped with iron (Fe-GAC) was prepared and methylene blue (MB) removal efficiency was tested using reactive adsorption (Fe-GAC/H2O2) and adsorption (Fe-GAC). The color removal efficiencies of Fe-GAC/H2O2 and Fe-GAC were found to… read more here.
Keywords: using reactive; adsorption; degradation; methylene blue ... See more keywords