Karbon Nanotüp (KNT) Katkılı Polimer Kompozitlerde Van der Waals Etkileşimlerine Sayısal Yaklaşımlar

Abstract

Karbon nanotüplerin (KNT) polimer matris içindeki dağılımı ve arayüzey etkileşimleri, malzemenin atomik ve moleküler özelliklerini doğrudan etkiler. Bu amaçla ağırlıkça %1-%5 aralığındaki farklı KNT konsantrasyonlarına sahip polimer kompozitlerde meydana gelen van der Waals (vdW) etkileşimleri sayısal yöntemler ile incelenmiş olup Lennard-Jones potansiyeli ve Hamaker sabiti kullanılarak modellenmiştir. Bunun yanı sıra Python tabanlı simülasyon yardımıyla atomik ölçekte enerji dağılımları analiz edilmiştir. Elde edilen sonuçlara göre nanotüp konsantrasyonu arttıkça vdW enerjisinin negatif yönde arttığını (daha güçlü etkileşim) ve polimer parçacık boyutunun küçüldüğü gözlenmiştir. Oluşturulan model, Yoğunluk Fonksiyonel Teorisinden (YFT) elde edilen parametreler (ε = 0.0021 eV, σ = 0.34 nm) ile moleküler dinamik (MD) simülasyonlar yardımıyla desteklenmiştir. Elde edilen bulgular, KNT-polimer matris arayüzey etkileşimlerinin malzeme performansını optimize etmedeki kritik rolünü vurgulamaktadır. Özellikle %5 katkılı kompozitlerde vdW enerjisinin -28.91 eV seviyesine ulaştığı ve polimer parçacık boyutunda %5.1'lik bir küçülme gözlendiği belirlenmiştir. Bu sonuçlar, endüstriyel uygulamalar için yüksek performanslı kompozit malzemelerin tasarımına yol gösterici niteliktedir.

Keywords

• Van der Waals etkileşimleri
• Karbon nanotüp (KNT)
• Polimer kompozitler
• Hamaker sabiti
• Arayüzey etkileşimleri

Numerical Approaches to Van der Waals Interactions in Carbon Nanotube (CNT) Doped Polymer Composites

Abstract

The distribution of carbon nanotubes (CNTs) in the polymer matrix and their interfacial interactions directly affect the atomic and molecular properties of the material. For this purpose, van der Waals (vdW) interactions in polymer composites with different CNT concentrations in the range of 1-5% by weight were investigated by numerical methods and modeled using the Lennard-Jones potential and the Hamaker constant. In addition, energy distributions at the atomic scale were analyzed with the help of Python-based simulation. According to the results, it was observed that as the nanotube concentration increased, the vdW energy increased negatively (stronger interaction) and the polymer particle size decreased. The created model was supported by the parameters obtained from Density Functional Theory (DFT) (ε = 0.0021 eV, σ = 0.34 nm) and molecular dynamics (MD) simulations. The findings emphasize the critical role of CNT-polymer matrix interfacial interactions in optimizing material performance. It was determined that vdW energy reached -28.91 eV level and a 5.1% reduction in polymer particle size was observed, especially in 5% CNT doped composites. These results provide guidance for the design of high performance composite materials for industrial applications.

Keywords

• Van der Waals interactions
• Carbon nanotube (CNT)
• Polymer composites
• Hamaker constant
• Interfacial interactions

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