Interactions between Polymers and Carbon Nanotubes:  A Molecular Dynamics Study

Yang, Mingjun; Koutsos, Vasileios; Zaiser, Michael

doi:10.1021/jp0442403

Cited by 340 publications

(281 citation statements)

References 36 publications

(56 reference statements)

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“…As we illustrated before, [20] the contact area of the aromatic rings with the surface is a maximum in this orientation, and thus it achieves the maximum interaction with the CNT. [37] In addition to the vdW attraction and the hydrophobic interaction between the aromatic rings and the surfaces, the p-p stacking is also a key factor that drives the phenyl to this orientation [38,39] and causes the high affinity of the peptide/protein to the CNT. Experimental studies have shown that the peptides with His residues have a higher affinity for CNTs, [15] which could be attributed to the strong interaction between the aromatic rings in His and the CNT surface observed in our simulations.…”

Section: Effective Attraction and Adsorbed Residuesmentioning

confidence: 99%

Adsorption of Insulin Peptide on Charged Single‐Walled Carbon Nanotubes: Significant Role of Ordered Water Molecules

Shen

Wang

et al. 2009

ChemPhysChem

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Ordered hydration shells: The more ordered hydration shells outside the charged CNT surfaces prevent more compact adsorption of the peptide in the charged CNT systems [picture: see text], but peptide binding strengths on the charged CNT surfaces are stronger due to the electrostatic interaction.Studies of adsorption dynamics and stability for peptides/proteins on single-walled carbon nanotubes (SWNTs) are of great importance for a better understanding of the properties and nature of nanotube-based biosystems. Herein, the dynamics and mechanism of the adsorption of the insulin chain B peptide on different charged SWNTs are investigated by explicit solvent molecular dynamics simulations. The results show that all types of surfaces effectively attract the model peptide. Water molecules play a significant role in peptide adsorption on the surfaces of charged carbon nanotubes (CNTs). Compared to peptide adsorption on neutral CNT surfaces, the more ordered hydration shells outside the tube prevent more compact adsorption of the peptide in charged CNT systems. This shield effect leads to a smaller conformational change and van der Waals interaction between the peptide and surfaces, but peptide binding strengths on charged CNT surfaces are stronger than those on the neutral CNT surface due to the strong electrostatic interaction. The result of these simulations implies the possibility of improving the binding strength of peptides/proteins on CNT surfaces, as well as keeping the integrity of the peptide/protein conformation in peptide/protein-CNT complexes by charging the CNTs.

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Section: Effective Attraction and Adsorbed Residuesmentioning

confidence: 99%

Adsorption of Insulin Peptide on Charged Single‐Walled Carbon Nanotubes: Significant Role of Ordered Water Molecules

Shen

Wang

et al. 2009

ChemPhysChem

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“…The following experimental results provided evidence of stress transfer in agreement with the simulation results. Yang et al [29] have studied the interaction between polymers and CNTs using force-field-based MD simulation. They found that the specific monomer structure plays a very important role in determining the strength of interaction between nanotubes and polymers.…”

Section: Introductionmentioning

confidence: 99%

Computational analysis of effect of modification on the interfacial characteristics of a carbon nanotube–polyethylene composite system

Zheng

Xia

Xue

et al. 2009

Applied Surface Science

129

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“…Previous theoretical studies have addressed this issue using molecular dynamic simulations as well as density functional theory (DFT). [22][23][24][25][26][27][28][29] For instance, the possibility to improve the polymer-CNT alignment by suitable tuning of the temperature, polymer density, and chain length has been demonstrated in Ref. 25.…”

mentioning

confidence: 99%

Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

Jiwuer

Abdurahman

Gülseren

et al. 2014

Applied Physics Letters

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We report first-principles calculations on the binding of poly[(9,9-bis-(6-bromohexylfluorene-2,7-diyl)-co-(benzene-1,4-diyl)] to a (8,0) single wall carbon nanotube (SWCNT) and to graphene. Considering different relative orientations of the subsystems, we find for the generalized gradient approximation a non-binding state, whereas the local density approximation predicts reasonable binding energies. The results coincide after inclusion of van der Waals corrections, which demonstrates a weak interaction between the polymer and SWCNT/graphene, mostly of van der Waals type. Accordingly, the density of states shows essentially no hybridization. The physisorption mechanism explains recent experimental observations and suggests that the conjugated polymer can be used for non-covalent functionalization. © 2014 AIP Publishing LLC

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Interactions between Polymers and Carbon Nanotubes: A Molecular Dynamics Study

Cited by 340 publications

References 36 publications

Adsorption of Insulin Peptide on Charged Single‐Walled Carbon Nanotubes: Significant Role of Ordered Water Molecules

Adsorption of Insulin Peptide on Charged Single‐Walled Carbon Nanotubes: Significant Role of Ordered Water Molecules

Computational analysis of effect of modification on the interfacial characteristics of a carbon nanotube–polyethylene composite system

Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

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