Molecular Dynamics of a Polymer Blend Model on a Solid Substrate
We performed extensive molecular dynamics simulations using a bead–spring model to investigate the interfacial behavior of blends of linear and cyclic polymer chains confined between two planar, attractive substrates. The model system was studied over a range of chain lengths spanning an order of ma...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/30/8/1734 |
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| author | O. E. Ayo-Ojo M. Tsige G. T. Mola A. Rotondo G. L. La Torre G. Pellicane |
| author_facet | O. E. Ayo-Ojo M. Tsige G. T. Mola A. Rotondo G. L. La Torre G. Pellicane |
| author_sort | O. E. Ayo-Ojo |
| collection | DOAJ |
| description | We performed extensive molecular dynamics simulations using a bead–spring model to investigate the interfacial behavior of blends of linear and cyclic polymer chains confined between two planar, attractive substrates. The model system was studied over a range of chain lengths spanning an order of magnitude in the number of beads for varying blend compositions and for two different levels of substrate affinity. For short chains, we observed the preferential adsorption of linear chains at the substrate interface when they are the majority component (10% cyclic chains) as well as at equimolar composition. In contrast, for longer chains, cyclic chains are preferentially enriched at the interface. These results extend recent findings from neutron reflectivity experiments—where the enrichment of cyclic polystyrene chains at low-energy surfaces was demonstrated—to systems under solid confinement, providing deeper insight into the structural behavior of topologically distinct polymers near interfaces. This work highlights the potential for tuning interfacial composition and properties in polymer blends through topological design, with implications for advanced coatings, membranes, and nanostructured materials. |
| format | Article |
| id | doaj-art-adfb1677407f4eccb97591831dcd6af5 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-adfb1677407f4eccb97591831dcd6af52025-08-20T02:28:19ZengMDPI AGMolecules1420-30492025-04-01308173410.3390/molecules30081734Molecular Dynamics of a Polymer Blend Model on a Solid SubstrateO. E. Ayo-Ojo0M. Tsige1G. T. Mola2A. Rotondo3G. L. La Torre4G. Pellicane5School of Chemistry & Physics, University of KwaZulu-Natal, Pietermaritzburg, Private Bag X01, Scottsville 3209, South AfricaDepartment of Polymer Science, University of Akron, Akron, OH 44325, USASchool of Chemistry & Physics, University of KwaZulu-Natal, Pietermaritzburg, Private Bag X01, Scottsville 3209, South AfricaDipartimento di Scienze Biomediche, Odontoiatriche e delle Immagini Morfologiche e Funzionali, Università degli Studi di Messina, I-98125 Messina, ItalyDipartimento di Scienze Biomediche, Odontoiatriche e delle Immagini Morfologiche e Funzionali, Università degli Studi di Messina, I-98125 Messina, ItalySchool of Chemistry & Physics, University of KwaZulu-Natal, Pietermaritzburg, Private Bag X01, Scottsville 3209, South AfricaWe performed extensive molecular dynamics simulations using a bead–spring model to investigate the interfacial behavior of blends of linear and cyclic polymer chains confined between two planar, attractive substrates. The model system was studied over a range of chain lengths spanning an order of magnitude in the number of beads for varying blend compositions and for two different levels of substrate affinity. For short chains, we observed the preferential adsorption of linear chains at the substrate interface when they are the majority component (10% cyclic chains) as well as at equimolar composition. In contrast, for longer chains, cyclic chains are preferentially enriched at the interface. These results extend recent findings from neutron reflectivity experiments—where the enrichment of cyclic polystyrene chains at low-energy surfaces was demonstrated—to systems under solid confinement, providing deeper insight into the structural behavior of topologically distinct polymers near interfaces. This work highlights the potential for tuning interfacial composition and properties in polymer blends through topological design, with implications for advanced coatings, membranes, and nanostructured materials.https://www.mdpi.com/1420-3049/30/8/1734interfacepolymer blendadsorptionmolecular dynamics |
| spellingShingle | O. E. Ayo-Ojo M. Tsige G. T. Mola A. Rotondo G. L. La Torre G. Pellicane Molecular Dynamics of a Polymer Blend Model on a Solid Substrate Molecules interface polymer blend adsorption molecular dynamics |
| title | Molecular Dynamics of a Polymer Blend Model on a Solid Substrate |
| title_full | Molecular Dynamics of a Polymer Blend Model on a Solid Substrate |
| title_fullStr | Molecular Dynamics of a Polymer Blend Model on a Solid Substrate |
| title_full_unstemmed | Molecular Dynamics of a Polymer Blend Model on a Solid Substrate |
| title_short | Molecular Dynamics of a Polymer Blend Model on a Solid Substrate |
| title_sort | molecular dynamics of a polymer blend model on a solid substrate |
| topic | interface polymer blend adsorption molecular dynamics |
| url | https://www.mdpi.com/1420-3049/30/8/1734 |
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