Browsing GPC Research by Subject "Binding energy"

Now showing items 1-2 of 2

    • Application of DFT in iron sulfide scale removal from oil and gas wells 

      Onawole A.; Hussein I.; Saad M.; Ahmed M.; Aparicio S. ( European Association of Geoscientists and Engineers, EAGE , 2019 , Conference Paper)
      Scale formation including those formed by iron sulfides have been a major hassle in the upstream sector of the oil and gas industry for many decades. Iron Sulfide scales including pyrite (FeS2) and troilite (FeS) often ...

    • Optimization of selection of chain amine scrubbers for CO2 capture 

      Al-Marri, M.J.; Khader, M. M.; Giannelis, E.P.; Shibl, M.F. ( Springer Verlag , 2014 , Article)
      In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain ...