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During crack growth and localized corrosion, fresh metal surfaces become exposed to the chemical and electrochemical environment. Subsequent alteration of the material in the nascent pit or at the crack tip zone will be initiated by the surface chemical processes that template the subsequent reactivity. Quantum chemical calculations can provide a physics-based method to simulate the adsorption phenomena that occur in systems possessing multiple chemical species (such as water, chloride, hydrogen-sulfide, inhibitors, etc.), various pH levels, temperatures and electrochemical conditions.
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