Application of DFT in iron sulfide scale removal from oil and gas wells
المؤلف | Onawole A. |
المؤلف | Hussein I. |
المؤلف | Saad M. |
المؤلف | Ahmed M. |
المؤلف | Aparicio S. |
تاريخ الإتاحة | 2022-04-25T10:59:48Z |
تاريخ النشر | 2019 |
اسم المنشور | 3rd EAGE WIPIC Workshop: Reservoir Management in Carbonates |
المصدر | Scopus |
الملخص | 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 form a precipitate in the matrix formation, tubulars and other downhole equipment in the wells resulting in plant shutdown. Herein, a molecular modelling tool known as Density Functional Theory (DFT) is used to study the binding affinity of chelating agents to ferrous ion, which is the state of iron in pyrite scale. The calculated binding affinity of the chelating agents to Fe2+ increased in the order; GLDA < HEDTA < EDTA < DTPA which correlated with what has been reported experimentally. The number of nitrogen atoms in a chelating agent plays a predominant role in its binding ability. This could give insights on how novel chemicals could be designed which would be more effective and environmentally friendly in iron sulfide scale removal. |
راعي المشروع | NPRP Grant # 9-084-2-041 from the Qatar National Research Fund (a member of Qatar Foundation) funded this work. The Research Computing group at Texas A&M University at Qatar (funded by Qatar Foundation) provided the HPC facilities used in this work. The findings achieved herein are solely the responsibility of the authors. Qatar University and the Gas Processing Center are also acknowledged for their support. |
اللغة | en |
الناشر | European Association of Geoscientists and Engineers, EAGE |
الموضوع | Binding energy Carbonates Chelation Density functional theory Gas industry Petroleum industry Plant shutdowns Pyrites Reservoir management Sulfide minerals Well equipment Binding abilities Binding affinities Chelating agent Downhole equipment Iron sulfide scale Matrix formation Oil and Gas Industry Oil and gas well Sulfur compounds |
النوع | Conference Paper |
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