Browsing Chemical Engineering by Subject "Ab initio molecular dynamics"

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Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax

Onawole A.T.; Hussein I.A.; Ahmed M.E.M.; Saad M.A.; Aparicio S. ( Elsevier B.V. , 2020 , Article)
Iron sulfide scales, particularly pyrite, form in oil and gas underground tubing and surface equipment thus blocking the flow of fluids and halting production. Therefore, the development of physicochemical processes for ...
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery

Carchini G.; Hussein I.A.; Al-Marri M.J.; Mahmoud M.; Shawabkeh R.; Aparicio S.... more authors ... less authors ( Elsevier B.V. , 2021 , Article)
In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...