Molecular Modeling Study toward Development of H₂S-Free Removal of Iron Sulfide Scale from Oil and Gas Wells.

ABSTRACT: A common problem that faces the oil and gas industry is the formation of iron sulfide scale in various stages of production. Recently an effective chemical formulation was proposed to remove all types of iron sulfide scales (including pyrite), consisting of a chelating agent diethylenetriaminepentaacetic acid (DTPA) at high pH using potassium carbonate (K₂CO₃). The aim of this molecular modeling study is to develop insight into the thermodynamics and kinetics of the chemical reactions during scale removal. A cluster approach was chosen to mimic the overall system. Standard density functional theory (B3LYP/6-31G*) was used for all calculations. Low spin K₄Fe(II)₄(S₂H)₁₂ and K₃Fe(II)(S₂H)₅ clus

SUBMITTER: Buijs W 

PROVIDER: S-EPMC6156099 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature