Molecular dynamic simulation and experimental investigation on the synergistic mechanism and synergistic effect of oleic acid imidazoline and l-cysteine corrosion …
Y Zhu, Q Sun, Y Wang, J Tang, Y Wang, H Wang - Corrosion Science, 2021 - Elsevier
The synergistic mechanism and the synergistic effect of oleic imidazoline (OIM) and l-
cysteine (CYS) as carbon steel corrosion inhibitors were studied by experimental and …
cysteine (CYS) as carbon steel corrosion inhibitors were studied by experimental and …
DFT and microkinetic investigation of oxygen reduction reaction on corrosion inhibition mechanism of iron surface by Syzygium Aromaticum extract
Corrosion of iron is an important and serious problem in materials. So far, many studies
have been carried out to overcome the corrosion of iron. However, first-principle studies at …
have been carried out to overcome the corrosion of iron. However, first-principle studies at …
Beyond the chloride threshold concept for predicting corrosion of steel in concrete
All existing models to forecast the corrosion performance of reinforced concrete structures
exposed to chloride environments are based on one common theoretical concept, namely, a …
exposed to chloride environments are based on one common theoretical concept, namely, a …
Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation
F Shen, M Li, G Liu, ACT van Duin, Y Zhang - Construction and Building …, 2024 - Elsevier
Corrosion of reinforcing steels induced by chloride has long been a focal point of research,
yet the atomic behavior and mechanism is not fully understood. In present study, we …
yet the atomic behavior and mechanism is not fully understood. In present study, we …
Reactive molecular dynamics study on carbon steel corrosion induced by chloride: effects of applied potential and temperature
G Liu, F Shen, Y Zhang, C Liu, L Yang… - Construction and Building …, 2024 - Elsevier
The corrosion and oxidation mechanisms of steel in chloride-contaminated environment
were studied through the utilization of reactive molecular dynamics simulations with self …
were studied through the utilization of reactive molecular dynamics simulations with self …
[HTML][HTML] Corrosion and oxidation on iron surfaces in chloride contaminated electrolytes: Insights from ReaxFF molecular dynamic simulations
F Shen, G Liu, C Liu, Y Zhang, L Yang - Journal of Materials Research and …, 2024 - Elsevier
A reactive force field for the Fe/Cl system has been developed and the force field was
applied to analyze the corrosion process of iron (Fe) in solutions containing chloride ions …
applied to analyze the corrosion process of iron (Fe) in solutions containing chloride ions …
Nano-deterioration of steel passivation film: chloride attack in material defects
A chloride attack is one of the culprits for the structural deterioration of steel passivation film
in the coastal environment, which greatly limits the sustainability of the materials in …
in the coastal environment, which greatly limits the sustainability of the materials in …
Molecular dynamics, thermodynamics and experimental studies on the corrosion mechanism of T92 and TP347H steels in high-pressure CO2 and H2O at 600° C
The corrosion mechanisms of T92 and TP347H heat-resistance steels in high-temperature
and high-pressure (HTHP) CO 2 and H 2 O environments were investigated by molecular …
and high-pressure (HTHP) CO 2 and H 2 O environments were investigated by molecular …
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
Waterside anti-corrosion of Fe-based alloys is one of the great challenges for supercritical
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics
The passivity of iron in alkaline media enables the use of carbon steel as reinforcement in
concrete, which makes up the majority of modern infrastructure. However, chlorides, mainly …
concrete, which makes up the majority of modern infrastructure. However, chlorides, mainly …