QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer.
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| Title: | QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer. |
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| Authors: | Kalchevski, Dobromir A.1 (AUTHOR), Kolev, Stefan K.1,2 (AUTHOR) skkolev@ie.bas.bg, Ivanov, Kamen V.1,3 (AUTHOR), Dimov, Dimitar A.1 (AUTHOR), Kostadinova, Aneliya S.2 (AUTHOR), Aleksandrov, Hristiyan A.3 (AUTHOR), Milenov, Teodor I.1 (AUTHOR) |
| Source: | Nanomaterials (2079-4991). Jan2026, Vol. 16 Issue 2, p113. 23p. |
| Subjects: | Graphene oxide, Intermolecular interactions, Hydrogen bonding, Self-healing materials, Polymer structure, Acrylonitrile butadiene styrene resins, Radial distribution function, Molecular dynamics |
| Abstract: | This study utilizes QM/MM Born–Oppenheimer Molecular Dynamics in order to model the process of intermolecular binding between reduced graphene oxide (rGO) and butadiene–acrylonitrile copolymer (PBDAN) with a monomer ratio of 2:1. This research aims to elucidate the structural reasons behind the enhancing properties of the substrate, focusing on the polymer matrix. The behavior of each phase was examined and discussed. More importantly, the intermolecular interactions within the interphase zone of adsorption were investigated on an atomic scale. We found and characterized 58 such instances, grouped into hydrogen bonds and three types of stacking: π–π, σ–π, and σ–n. Each occurrence was analyzed through the use of radial distribution functions. Five spontaneous chemical processes within the rGO nanoparticle were modeled and characterized. Two of them were found to provide stabilization only within the substrate, while the rest are relevant for the overall constitution of the heteromaterial. Perhaps most intriguing is the process of self-repair as part of the vacancy defect. This occurs entirely within the carbon frame of the rGO layer. We believe our results to be of importance for a large set of ligand materials, mostly those which contain unsaturated bonds and electronegative atoms. [ABSTRACT FROM AUTHOR] |
| Copyright of Nanomaterials (2079-4991) 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: 191216580 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Kalchevski%2C+Dobromir+A%2E%22">Kalchevski, Dobromir A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kolev%2C+Stefan+K%2E%22">Kolev, Stefan K.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> skkolev@ie.bas.bg</i><br /><searchLink fieldCode="AR" term="%22Ivanov%2C+Kamen+V%2E%22">Ivanov, Kamen V.</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dimov%2C+Dimitar+A%2E%22">Dimov, Dimitar A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kostadinova%2C+Aneliya+S%2E%22">Kostadinova, Aneliya S.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aleksandrov%2C+Hristiyan+A%2E%22">Aleksandrov, Hristiyan A.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Milenov%2C+Teodor+I%2E%22">Milenov, Teodor I.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Jan2026, Vol. 16 Issue 2, p113. 23p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Graphene+oxide%22">Graphene oxide</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+interactions%22">Intermolecular interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Self-healing+materials%22">Self-healing materials</searchLink><br /><searchLink fieldCode="DE" term="%22Polymer+structure%22">Polymer structure</searchLink><br /><searchLink fieldCode="DE" term="%22Acrylonitrile+butadiene+styrene+resins%22">Acrylonitrile butadiene styrene resins</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> – Name: Abstract Label: Abstract Group: Ab Data: This study utilizes QM/MM Born–Oppenheimer Molecular Dynamics in order to model the process of intermolecular binding between reduced graphene oxide (rGO) and butadiene–acrylonitrile copolymer (PBDAN) with a monomer ratio of 2:1. This research aims to elucidate the structural reasons behind the enhancing properties of the substrate, focusing on the polymer matrix. The behavior of each phase was examined and discussed. More importantly, the intermolecular interactions within the interphase zone of adsorption were investigated on an atomic scale. We found and characterized 58 such instances, grouped into hydrogen bonds and three types of stacking: π–π, σ–π, and σ–n. Each occurrence was analyzed through the use of radial distribution functions. Five spontaneous chemical processes within the rGO nanoparticle were modeled and characterized. Two of them were found to provide stabilization only within the substrate, while the rest are relevant for the overall constitution of the heteromaterial. Perhaps most intriguing is the process of self-repair as part of the vacancy defect. This occurs entirely within the carbon frame of the rGO layer. We believe our results to be of importance for a large set of ligand materials, mostly those which contain unsaturated bonds and electronegative atoms. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Nanomaterials (2079-4991) 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/nano16020113 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 23 StartPage: 113 Subjects: – SubjectFull: Graphene oxide Type: general – SubjectFull: Intermolecular interactions Type: general – SubjectFull: Hydrogen bonding Type: general – SubjectFull: Self-healing materials Type: general – SubjectFull: Polymer structure Type: general – SubjectFull: Acrylonitrile butadiene styrene resins Type: general – SubjectFull: Radial distribution function Type: general – SubjectFull: Molecular dynamics Type: general Titles: – TitleFull: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Kalchevski, Dobromir A. – PersonEntity: Name: NameFull: Kolev, Stefan K. – PersonEntity: Name: NameFull: Ivanov, Kamen V. – PersonEntity: Name: NameFull: Dimov, Dimitar A. – PersonEntity: Name: NameFull: Kostadinova, Aneliya S. – PersonEntity: Name: NameFull: Aleksandrov, Hristiyan A. – PersonEntity: Name: NameFull: Milenov, Teodor I. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 01 Text: Jan2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 20794991 Numbering: – Type: volume Value: 16 – Type: issue Value: 2 Titles: – TitleFull: Nanomaterials (2079-4991) Type: main |
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