Simulation of Aging and Bonding Properties of the Matrix/Filler Interface in Particle-Reinforced Composites.
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| Title: | Simulation of Aging and Bonding Properties of the Matrix/Filler Interface in Particle-Reinforced Composites. |
|---|---|
| Authors: | Chen, Zebin1 (AUTHOR), Wang, Xueren1,2 (AUTHOR) rocketwangxr@126.com, Zou, Zijie1,3 (AUTHOR), Qiang, Hongfu1 (AUTHOR), Fu, Xiao1,2 (AUTHOR) |
| Source: | Polymers (20734360). Jun2025, Vol. 17 Issue 11, p1557. 19p. |
| Subjects: | Radial distribution function, Density matrices, Binding energy, Molecular dynamics, Interfacial bonding, Propellants |
| Abstract: | To investigate the microscopic mechanism of aging-induced "dewetting" at the matrix/filler interface in Nitrate Ester Plasticized Polyether (NEPE) propellant, this study decoupled the aging process into two factors: crosslinking density evolution and nitrate ester decomposition. Molecular dynamics (MD) simulations were employed to construct all-component matrix models and matrix/filler interface models with varying aging extents. Key parameters including crosslinking density, mechanical properties, free volume fraction, diffusion coefficients of the matrix, as well as interfacial binding energy and radial distribution function (RDF) were calculated to analyze the effects of both aging factors on "debonding". The results indicate the following: 1. Increased crosslinking density enhances matrix rigidity, suppresses molecular mobility, and causes interfacial binding energy to initially rise then decline, peaking at 40% crosslinking degree. 2. Progressive nitrate ester decomposition expands free volume within the matrix, improves binder system mobility, and weakens nitrate ester-induced interfacial damage, thereby strengthening hydrogen bonding and van der Waals interactions at the interface. 3. The addition of a small amount of bonding agent improved the interfacial bonding energy but did not change the trend of the bonding energy with aging. [ABSTRACT FROM AUTHOR] |
| Copyright of Polymers (20734360) 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: 185866863 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Simulation of Aging and Bonding Properties of the Matrix/Filler Interface in Particle-Reinforced Composites. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Chen%2C+Zebin%22">Chen, Zebin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Xueren%22">Wang, Xueren</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> rocketwangxr@126.com</i><br /><searchLink fieldCode="AR" term="%22Zou%2C+Zijie%22">Zou, Zijie</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Qiang%2C+Hongfu%22">Qiang, Hongfu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fu%2C+Xiao%22">Fu, Xiao</searchLink><relatesTo>1,2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Polymers+%2820734360%29%22">Polymers (20734360)</searchLink>. Jun2025, Vol. 17 Issue 11, p1557. 19p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Radial+distribution+function%22">Radial distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22Density+matrices%22">Density matrices</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+energy%22">Binding energy</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Interfacial+bonding%22">Interfacial bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Propellants%22">Propellants</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: To investigate the microscopic mechanism of aging-induced "dewetting" at the matrix/filler interface in Nitrate Ester Plasticized Polyether (NEPE) propellant, this study decoupled the aging process into two factors: crosslinking density evolution and nitrate ester decomposition. Molecular dynamics (MD) simulations were employed to construct all-component matrix models and matrix/filler interface models with varying aging extents. Key parameters including crosslinking density, mechanical properties, free volume fraction, diffusion coefficients of the matrix, as well as interfacial binding energy and radial distribution function (RDF) were calculated to analyze the effects of both aging factors on "debonding". The results indicate the following: 1. Increased crosslinking density enhances matrix rigidity, suppresses molecular mobility, and causes interfacial binding energy to initially rise then decline, peaking at 40% crosslinking degree. 2. Progressive nitrate ester decomposition expands free volume within the matrix, improves binder system mobility, and weakens nitrate ester-induced interfacial damage, thereby strengthening hydrogen bonding and van der Waals interactions at the interface. 3. The addition of a small amount of bonding agent improved the interfacial bonding energy but did not change the trend of the bonding energy with aging. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Polymers (20734360) 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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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/polym17111557 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 19 StartPage: 1557 Subjects: – SubjectFull: Radial distribution function Type: general – SubjectFull: Density matrices Type: general – SubjectFull: Binding energy Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Interfacial bonding Type: general – SubjectFull: Propellants Type: general Titles: – TitleFull: Simulation of Aging and Bonding Properties of the Matrix/Filler Interface in Particle-Reinforced Composites. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Chen, Zebin – PersonEntity: Name: NameFull: Wang, Xueren – PersonEntity: Name: NameFull: Zou, Zijie – PersonEntity: Name: NameFull: Qiang, Hongfu – PersonEntity: Name: NameFull: Fu, Xiao IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 20734360 Numbering: – Type: volume Value: 17 – Type: issue Value: 11 Titles: – TitleFull: Polymers (20734360) Type: main |
| ResultId | 1 |
