Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs
The synergistic use of silica nanoparticles (SNP) and surfactants has shown significant potential for stabilizing nanofluids under harsh reservoir conditions and altering the wettability of carbonate reservoirs to enhance oil recovery. Despite the promising results of experimental findings, the unde...
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Elsevier
2025-09-01
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| Series: | Results in Engineering |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590123025027811 |
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| author | Reza Songolzadeh Hassan Shokrollahzadeh Behbahani Jamshid Moghadasi |
| author_facet | Reza Songolzadeh Hassan Shokrollahzadeh Behbahani Jamshid Moghadasi |
| author_sort | Reza Songolzadeh |
| collection | DOAJ |
| description | The synergistic use of silica nanoparticles (SNP) and surfactants has shown significant potential for stabilizing nanofluids under harsh reservoir conditions and altering the wettability of carbonate reservoirs to enhance oil recovery. Despite the promising results of experimental findings, the underlying molecular-level mechanisms remain insufficiently understood. This study employs molecular dynamics (MD) simulations to investigate the behavior of sodium dodecyl sulfate (SDS) in the presence o SNPs and its effect on wettability alteration. Based on zeta potential measurements the surface charge of SNPs were assigned realistic, referring a key limitation in prior modeling studies. The results reveal that SDS adsorbs onto similarly charged SNPs, increasing their zeta-potential and improving nanofluid stability. Further simulations explored the wettability alteration of calcite by SDS, SNP, and their combination (SNP+SDS). The results showed the key contributors in wettability alteration by SNP+SDS include SDS adsorption, complex formation with oil polar moieties (octanoate), and SNP interaction at oil-water interface. The synergistic use of SDS and SNPs accelerated the wettability alteration to water-wet so that it reduced the contact angle from 106°±0.8 to 62.5°±0.5 and decreased the number of octanoate at interfacial oil/calcite by 60 % within 50 ns. This study provides molecular-level insight into the dual role of SDS and SNPs under simplified conditions, offering a mechanistic basis for future work that bridges experimental findings and atomistic simulations. |
| format | Article |
| id | doaj-art-066feb45c3a846f398415d7daf5509cc |
| institution | Kabale University |
| issn | 2590-1230 |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Engineering |
| spelling | doaj-art-066feb45c3a846f398415d7daf5509cc2025-08-20T05:07:36ZengElsevierResults in Engineering2590-12302025-09-012710671410.1016/j.rineng.2025.106714Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirsReza Songolzadeh0Hassan Shokrollahzadeh Behbahani1Jamshid Moghadasi2Corresponding authors.; Faculty of Petroleum Engineering, Petroleum University of Technology, Ahwaz, IranFaculty of Petroleum Engineering, Petroleum University of Technology, Ahwaz, IranCorresponding authors.; Faculty of Petroleum Engineering, Petroleum University of Technology, Ahwaz, IranThe synergistic use of silica nanoparticles (SNP) and surfactants has shown significant potential for stabilizing nanofluids under harsh reservoir conditions and altering the wettability of carbonate reservoirs to enhance oil recovery. Despite the promising results of experimental findings, the underlying molecular-level mechanisms remain insufficiently understood. This study employs molecular dynamics (MD) simulations to investigate the behavior of sodium dodecyl sulfate (SDS) in the presence o SNPs and its effect on wettability alteration. Based on zeta potential measurements the surface charge of SNPs were assigned realistic, referring a key limitation in prior modeling studies. The results reveal that SDS adsorbs onto similarly charged SNPs, increasing their zeta-potential and improving nanofluid stability. Further simulations explored the wettability alteration of calcite by SDS, SNP, and their combination (SNP+SDS). The results showed the key contributors in wettability alteration by SNP+SDS include SDS adsorption, complex formation with oil polar moieties (octanoate), and SNP interaction at oil-water interface. The synergistic use of SDS and SNPs accelerated the wettability alteration to water-wet so that it reduced the contact angle from 106°±0.8 to 62.5°±0.5 and decreased the number of octanoate at interfacial oil/calcite by 60 % within 50 ns. This study provides molecular-level insight into the dual role of SDS and SNPs under simplified conditions, offering a mechanistic basis for future work that bridges experimental findings and atomistic simulations.http://www.sciencedirect.com/science/article/pii/S2590123025027811Molecular dynamicsWettability alterationSilica nanoparticleSDS adsorptionOil-wet calcite |
| spellingShingle | Reza Songolzadeh Hassan Shokrollahzadeh Behbahani Jamshid Moghadasi Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs Results in Engineering Molecular dynamics Wettability alteration Silica nanoparticle SDS adsorption Oil-wet calcite |
| title | Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| title_full | Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| title_fullStr | Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| title_full_unstemmed | Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| title_short | Molecular dynamics simulation of SDS-driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| title_sort | molecular dynamics simulation of sds driven silica nanoparticle stabilization for wettability alteration in carbonate reservoirs |
| topic | Molecular dynamics Wettability alteration Silica nanoparticle SDS adsorption Oil-wet calcite |
| url | http://www.sciencedirect.com/science/article/pii/S2590123025027811 |
| work_keys_str_mv | AT rezasongolzadeh moleculardynamicssimulationofsdsdrivensilicananoparticlestabilizationforwettabilityalterationincarbonatereservoirs AT hassanshokrollahzadehbehbahani moleculardynamicssimulationofsdsdrivensilicananoparticlestabilizationforwettabilityalterationincarbonatereservoirs AT jamshidmoghadasi moleculardynamicssimulationofsdsdrivensilicananoparticlestabilizationforwettabilityalterationincarbonatereservoirs |