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Investigation of Compatibility Mechanisms and Diffusion Behavior of Polymer SBS-Modified Asphalt Compatibilizer Using Molecular Dynamics Simulation.

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Title: Investigation of Compatibility Mechanisms and Diffusion Behavior of Polymer SBS-Modified Asphalt Compatibilizer Using Molecular Dynamics Simulation.
Authors: Li, Ning1,2 (AUTHOR) 15095359727@163.com, Liu, Zhenzheng1,2 (AUTHOR), Yin, Jiaqi1,3 (AUTHOR), Zhang, Hai1,3 (AUTHOR), Dou, Hui1,2,3 (AUTHOR), Li, Bo1,3 (AUTHOR)
Source: Materials (1996-1944). May2025, Vol. 18 Issue 10, p2238. 25p.
Subjects: Asphalt modifiers, Radial distribution function, Molecular dynamics, Structural dynamics, Compatibilizers
Abstract: Compatibilizers play a critical role in resolving compatibility issues between styrene–butadiene–styrene (SBS) modifiers and asphalt systems. These additives enhance the uniform dispersion of SBS modifiers and stabilize their cross-linked network structure within the asphalt matrix. This study employed molecular dynamics (MD) simulations via Materials Studio (MS) to investigate the effects of a compatibilizer on compatibility mechanisms and diffusion behavior in SBS-modified asphalt (SBSMA). Model validation was conducted through density and glass transition temperature (Tg) analyses. The cohesive energy density (CED) and solubility parameters were quantified to assess the impact of compatibilizer dosage on system compatibility. Radial distribution function (RDF) and mean square displacement (MSD) analyses elucidated molecular diffusion dynamics. The results indicate that compatibilizers enhance cohesive energy density by 12.5%, suppress irregular intermolecular motion, and reduce system instability. The synergistic interaction between aromatic and saturated components in compatibilizers effectively disperses asphaltene aggregates and inhibits π–π stacking. Additionally, strong solubility interactions with hydrocarbon mixtures facilitate the diffusion of asphaltene gum molecules. These findings provide molecular-level insights for optimizing compatibilizer design in SBSMA applications. [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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 185475211
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PubType: Academic Journal
PubTypeId: academicJournal
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Investigation of Compatibility Mechanisms and Diffusion Behavior of Polymer SBS-Modified Asphalt Compatibilizer Using Molecular Dynamics Simulation.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Li%2C+Ning%22">Li, Ning</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> 15095359727@163.com</i><br /><searchLink fieldCode="AR" term="%22Liu%2C+Zhenzheng%22">Liu, Zhenzheng</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yin%2C+Jiaqi%22">Yin, Jiaqi</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Hai%22">Zhang, Hai</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dou%2C+Hui%22">Dou, Hui</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Bo%22">Li, Bo</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. May2025, Vol. 18 Issue 10, p2238. 25p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Asphalt+modifiers%22">Asphalt modifiers</searchLink><br /><searchLink fieldCode="DE" term="%22Radial+distribution+function%22">Radial distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+dynamics%22">Structural dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Compatibilizers%22">Compatibilizers</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Compatibilizers play a critical role in resolving compatibility issues between styrene–butadiene–styrene (SBS) modifiers and asphalt systems. These additives enhance the uniform dispersion of SBS modifiers and stabilize their cross-linked network structure within the asphalt matrix. This study employed molecular dynamics (MD) simulations via Materials Studio (MS) to investigate the effects of a compatibilizer on compatibility mechanisms and diffusion behavior in SBS-modified asphalt (SBSMA). Model validation was conducted through density and glass transition temperature (Tg) analyses. The cohesive energy density (CED) and solubility parameters were quantified to assess the impact of compatibilizer dosage on system compatibility. Radial distribution function (RDF) and mean square displacement (MSD) analyses elucidated molecular diffusion dynamics. The results indicate that compatibilizers enhance cohesive energy density by 12.5%, suppress irregular intermolecular motion, and reduce system instability. The synergistic interaction between aromatic and saturated components in compatibilizers effectively disperses asphaltene aggregates and inhibits π–π stacking. Additionally, strong solubility interactions with hydrocarbon mixtures facilitate the diffusion of asphaltene gum molecules. These findings provide molecular-level insights for optimizing compatibilizer design in SBSMA applications. [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/ma18102238
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 25
        StartPage: 2238
    Subjects:
      – SubjectFull: Asphalt modifiers
        Type: general
      – SubjectFull: Radial distribution function
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Structural dynamics
        Type: general
      – SubjectFull: Compatibilizers
        Type: general
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      – TitleFull: Investigation of Compatibility Mechanisms and Diffusion Behavior of Polymer SBS-Modified Asphalt Compatibilizer Using Molecular Dynamics Simulation.
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            NameFull: Li, Ning
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            – D: 15
              M: 05
              Text: May2025
              Type: published
              Y: 2025
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