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AuthorOnawole, Abdulmujeeb T.
AuthorHussein, Ibnelwaleed A.
AuthorSaad, Mohammed A.
AuthorIsmail, Nadhem
AuthorAlshami, Ali
AuthorNasser, Mustafa S.
Available date2023-07-12T07:28:16Z
Publication Date2022
Publication NamePolymers
ResourceScopus
URIhttp://dx.doi.org/10.3390/polym14122333
URIhttp://hdl.handle.net/10576/45404
AbstractThe calcium carbonate (CaCO3 ) scale is one of the most common oilfield scales and oil and gas production bane. CaCO3 scale can lead to a sudden halt in production or, worst-case scenario, accidents; therefore, CaCO3 scale formation prevention is essential for the oil and gas industry. Scale inhibitors are chemicals that can mitigate this problem. We used two popular theoretical techniques in this study: Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD). The objective was to investigate the inhibitory abilities of mixed oligomers, specifically acrylamide functionalized silica (AM-Silica). DFT studies indicate that Ca2+ does not bind readily to acryl acid and acrylamide; however, it has a good binding affinity with PAM and Silica functionalized PAM. The highest binding affinity occurs in the silica region and not the -CONH functional groups. AIMD calculations corroborate the DFT studies, as observed from the MD trajectory that Ca2+ binds to PAM-Silica by forming bonds with silicon; however, Ca2+ initially forms a bond with silicon in the presence of water molecules. This bonding does not last long, and it subsequently bonds with the oxygen atoms present in the water molecule. PAM-Silica is a suitable calcium scale inhibitor because of its high binding affinity with Ca2+ . Theoretical studies (DFT and AIMD) have provided atomic insights on how AM-Silica could be used as an efficient scale inhibitor. 2022 by the authors. Licensee MDPI, Basel, Switzerland.
SponsorAcknowledgments: This work was supported by Qatar University National Capacity Building Program (NCBP), grant #QUCP-CENG-2021-03, and Qatar National Research Fund grant # NPRP12S-0130-190023. The Research Computing group at Texas A&M University in Qatar provided the HPC resources and services used in this work. Qatar Foundation funds research computing for Education, Science, and Community Development (http://www.qf.org.qa, accessed on 1 January 2020). Giuliano Carchini and Elkhansa Elbashier are appreciated for their fruitful discussion. Qatar University and the Gas Processing Center are acknowledged for their support. The outcomes achieved herein are exclusively the responsibility of the authors.
Languageen
PublisherMDPI
SubjectAb Initio Molecular Dynamics
acrylamide functionalized silica
DFT study
oilfield scales
TitleTheoretical Studies of a Silica Functionalized Acrylamide for Calcium Scale Inhibition
TypeArticle
Pagination-
Issue Number12
Volume Number14
dc.accessType Open Access


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