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Demulsification of Fluids Produced from Polymer Flooding in Oilfields: A Molecular Dynamics Simulation Study.

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Title: Demulsification of Fluids Produced from Polymer Flooding in Oilfields: A Molecular Dynamics Simulation Study.
Authors: Huang, Qian1 (AUTHOR), Shen, Zhe1,2 (AUTHOR), Xie, Yuxin1,3 (AUTHOR), Mu, Lingyan1,2 (AUTHOR), Long, Xueyuan2,3 (AUTHOR), Meng, Jiang1,3 (AUTHOR), Zhang, Xicheng1 (AUTHOR), Wang, Ruilin1 (AUTHOR)
Source: Materials (1996-1944). Mar2026, Vol. 19 Issue 6, p1181. 19p.
Subjects: Demulsification, Molecular dynamics, Polymer flooding (Petroleum engineering), Interfacial tension, Liquid hydrocarbons, Emulsions
Abstract: In this study, a combined approach of molecular dynamics (MD) simulations and experimental bottle tests was employed to systematically investigate the demulsification performance and underlying mechanisms of two distinct demulsifiers—Demulsifier X (SP/BP series and alcohol-initiated polyethers) and Demulsifier Y (AP/AE series and amine-initiated polyethers)—targeting polymer-containing oil-in-water (O/W) emulsions derived from heavy oil polymer flooding. Molecular models for heavy oil, saline water, partially hydrolyzed polyacrylamide (HPAM), and demulsifiers were constructed using BIOVIA Materials Studio software. Their dynamic behaviors at the oil–water interface were simulated within three distinct saline systems containing NaCl, CaCl2, and MgCl2, respectively. Simulation results indicated that the demulsifiers effectively displaced interfacial HPAM molecules, increased interfacial tension, and reduced interfacial interaction energy. Experimental bottle tests, evaluating the effects of settling time, temperature, and concentration on dehydration rates and oil content, confirmed that Demulsifier Y outperformed Demulsifier X. Specifically, Demulsifier Y achieved superior dehydration rates with lower dosages, shorter settling times, and reduced temperature requirements under optimal conditions. This work provides both microscopic mechanistic insights and macroscopic experimental validation for the screening and application of high-efficiency demulsifiers. [ABSTRACT FROM AUTHOR]
Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 192591614
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  Data: Demulsification of Fluids Produced from Polymer Flooding in Oilfields: A Molecular Dynamics Simulation Study.
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  Data: <searchLink fieldCode="AR" term="%22Huang%2C+Qian%22">Huang, Qian</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shen%2C+Zhe%22">Shen, Zhe</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xie%2C+Yuxin%22">Xie, Yuxin</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mu%2C+Lingyan%22">Mu, Lingyan</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Long%2C+Xueyuan%22">Long, Xueyuan</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Meng%2C+Jiang%22">Meng, Jiang</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Xicheng%22">Zhang, Xicheng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Ruilin%22">Wang, Ruilin</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. Mar2026, Vol. 19 Issue 6, p1181. 19p.
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  Data: <searchLink fieldCode="DE" term="%22Demulsification%22">Demulsification</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Polymer+flooding+%28Petroleum+engineering%29%22">Polymer flooding (Petroleum engineering)</searchLink><br /><searchLink fieldCode="DE" term="%22Interfacial+tension%22">Interfacial tension</searchLink><br /><searchLink fieldCode="DE" term="%22Liquid+hydrocarbons%22">Liquid hydrocarbons</searchLink><br /><searchLink fieldCode="DE" term="%22Emulsions%22">Emulsions</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: In this study, a combined approach of molecular dynamics (MD) simulations and experimental bottle tests was employed to systematically investigate the demulsification performance and underlying mechanisms of two distinct demulsifiers—Demulsifier X (SP/BP series and alcohol-initiated polyethers) and Demulsifier Y (AP/AE series and amine-initiated polyethers)—targeting polymer-containing oil-in-water (O/W) emulsions derived from heavy oil polymer flooding. Molecular models for heavy oil, saline water, partially hydrolyzed polyacrylamide (HPAM), and demulsifiers were constructed using BIOVIA Materials Studio software. Their dynamic behaviors at the oil–water interface were simulated within three distinct saline systems containing NaCl, CaCl2, and MgCl2, respectively. Simulation results indicated that the demulsifiers effectively displaced interfacial HPAM molecules, increased interfacial tension, and reduced interfacial interaction energy. Experimental bottle tests, evaluating the effects of settling time, temperature, and concentration on dehydration rates and oil content, confirmed that Demulsifier Y outperformed Demulsifier X. Specifically, Demulsifier Y achieved superior dehydration rates with lower dosages, shorter settling times, and reduced temperature requirements under optimal conditions. This work provides both microscopic mechanistic insights and macroscopic experimental validation for the screening and application of high-efficiency demulsifiers. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/ma19061181
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        Text: English
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        PageCount: 19
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        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Polymer flooding (Petroleum engineering)
        Type: general
      – SubjectFull: Interfacial tension
        Type: general
      – SubjectFull: Liquid hydrocarbons
        Type: general
      – SubjectFull: Emulsions
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      – TitleFull: Demulsification of Fluids Produced from Polymer Flooding in Oilfields: A Molecular Dynamics Simulation Study.
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            NameFull: Huang, Qian
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              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
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