Molecular Modeling of Corrosion Processes 2015
DOI: 10.1002/9781119057666.ch1
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An Introduction to Corrosion Mechanisms and Models

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Cited by 7 publications
(9 citation statements)
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“…By comparing the E b (H 2 O–H 2 O) values for random and ordered water, we find that the thermal effect reduces its internal binding energy by 6-fold (from −0.36(±0.04) to −0.06(±0.01) eV). A nanofilm surface ( S ) is defined to be hydrophilic (hydrophobic) when it has a E b (H 2 O– S ) larger (smaller) than the E b (H 2 O–H 2 O) for random liquid water . According to the calculated E b values in Figure e, we conclude that both the NiO and NiOOH surfaces are hydrophilic, while the Ni­(OH) 2 and NiO 2 surfaces are hydrophobic.…”
Section: Resultsmentioning
confidence: 87%
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“…By comparing the E b (H 2 O–H 2 O) values for random and ordered water, we find that the thermal effect reduces its internal binding energy by 6-fold (from −0.36(±0.04) to −0.06(±0.01) eV). A nanofilm surface ( S ) is defined to be hydrophilic (hydrophobic) when it has a E b (H 2 O– S ) larger (smaller) than the E b (H 2 O–H 2 O) for random liquid water . According to the calculated E b values in Figure e, we conclude that both the NiO and NiOOH surfaces are hydrophilic, while the Ni­(OH) 2 and NiO 2 surfaces are hydrophobic.…”
Section: Resultsmentioning
confidence: 87%
“…During the oxidation processes on a metal surface, the fast early stage oxidation may result in a passive film with a nanoscale thickness, for example, ≲2 nm as for Al 2 O 3 , which is followed by an exponentially slower late-stage oxidation. The corrosion resistance of the metal substrates in aqueous environments is usually determined by the electrochemical stabilities of these (hydr)­oxide nanofilms. For example, many corrosion processes (e.g., pitting corrosion) are always initiated by the localized breakdown of that nanoscale passivating film, which is in contact with the aqueous environments. , …”
Section: Introductionmentioning
confidence: 99%
“…The generation of analytical forms for the asphaltene molecule–atom interaction has been previously discussed through use of specific molecular mechanics (MM) numerical estimates of the interaction potential between Fe, Al, and Cr atoms and a known asphaltene molecular structure, such as using the COMPASS force field. Recently, it has also been pointed out that the use of the COMPASS force field to model interactions in organic molecules/metal systems is adequate.…”
Section: Modelmentioning
confidence: 99%
“…Since reinforcement, such as concrete, is one of the components of reinforced concrete constructions, its corrosion has been studied by many scientists [ 1 , 2 , 3 , 4 , 5 , 6 ].…”
Section: Introduction and Literature Reviewmentioning
confidence: 99%
“…Corrosion mechanisms depend on the great number of external factors, including the following: aggressive environment features, the element stress–strain state, the presence of initial stresses, corrosion spread state, the potential difference, local impairments and damages, uniformity of concrete protective layer and the presence of regions with heterogeneous chemical characteristics. It is important to take into consideration existing defects, cohesion and adhesion properties of the coating, thermal effects and grain size [ 1 , 2 ].…”
Section: Introduction and Literature Reviewmentioning
confidence: 99%