Dataset Information

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 clusters were derived from the crystal structure of pyrite and used as mimics for surface scale FeS₂. In addition, K₅DTPA was used as a starting material too. High spin K₃Fe(II)DTPA, and K₂S₂ were considered as products. A series of K _m Fe(II)(S₂H) _n complexes (m = n-2, n = 5-0) with various carboxylate and glycinate ligands was used to establish the most plausible reaction pathway. Some ligand exchange reactions were investigated on even simpler Fe(II) complexes in various spin states. It was found that the dissolution of iron sulfide scale with DTPA under basic conditions is thermodynamically favored and not limited by ligand exchange kinetics as the activation barriers for these reactions are very low. Singlet-quintet spin crossover and aqueous solvation of the products almost equally contribute to the overall reaction energy. Furthermore, seven-coordination to Fe(II) was observed in both high spin K₃Fe(II)DTPA and K₂Fe(II)(EDTA)(H₂O) albeit in a slightly different manner.

SUBMITTER: Buijs W

PROVIDER: S-EPMC6156099 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Similar Datasets

Project description:Orphaned oil and gas wells are unplugged nonproducing wells with no solvent owner of record to plug and mitigate them, such that the responsibility often falls on government agencies and the general public. Unplugged wells pose risks to the environment, climate, and human health. To develop a national framework to quantify the environmental benefits of plugging and optimize mitigation, we analyze oil and gas well data from state agencies across the United States to estimate the number of documented orphaned wells over time and evaluate their attributes. We find at least 81,857 documented orphaned wells as of September 2021 and 123,318 as of April 2022, representing 2% and 3%, respectively, of all estimated abandoned wells in the United States. We identify at least 20,286 potentially documented orphaned wells as of September 2021 (0.5% of all estimated abandoned wells in the country), of which 8% became documented orphaned wells as of April 2022. We estimate annual methane emissions to average 0.016 ± 0.001 MMt of CH4 for the 123,318 documented orphaned wells as of April 2022, corresponding to 5-6% of the total methane emissions estimated by the U.S. EPA for all abandoned wells. Although well type (i.e., oil vs gas) is generally available (83% of the 81,857 documented orphaned wells as of September 2021), only 49% and 16% of the wells have information on depth and last production date, respectively. Overall, documented orphaned wells and their attributes, including location, well type, depth, and last production date, require additional characterization and studies to constrain the uncertainties. Nevertheless, our identification and analysis of documented orphaned wells represent the first steps toward characterizing the full set of wells eligible to be plugged and remediated with the federal funding available in the U.S. via the Infrastructure Investment and Jobs Act. Our results can also be useful for the management of the hundreds of thousands, potentially a million, undocumented orphaned wells likely to exist across the nation.

Project description:Using abandoned gas wells as geothermal resources for energy production is an effective way to extract geothermal energy from geological formations. These abandoned wells have the potential to significantly contribute in the rising global demand for energy without requiring the land disruption resulting from deep drilling or digging, processes necessary for energy extraction from geological formations via more traditional methods. In this paper, a method to extract geothermal energy from abandoned gas wells is proposed. The method offers an efficient, economical, and environmentally-conscious way to generate electricity. A mathematical model of a thermal and hydraulic coupling process is constructed, and a 3D numerical model is generated to study the process of geothermal energy extraction by retrofitting an abandoned gas reservoir into a geothermal reservoir. Using the model, heat extraction and fluid flow are analyzed over a period of 50 years. The heat production, electricity generation, and thermal recovery over the lifetime of the reservoir indicate that a commercially viable geothermal dual well system can produce geothermal energy effectively. Dual-well systems contain at least one injection well and one production well. They are composed of a two-way flow system in which the fluid flows into the reservoir via an injection well and returns from the production well having absorbed thermal energy from the surrounding rocks. Sensitivity analysis of the main parameters controlling the average outlet temperature of the fluid from the sedimentary geothermal system reveals that abandoned gas wells are a suitable source of geothermal energy. This energy can be harvested via a method whose use of reservoir fluids differs from that of the traditional method of closed-loop circulation via a borehole heat exchanger. Here, it is demonstrated that abandoned oil and gas fields can be repurposed to be geothermal energy sources that provide low-cost electricity and are economically sustainable.

Dataset Information

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

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