Molecular Dynamics Simulation Study on the Carbon Nanotube Interacting with a Polymer (original) (raw)
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Mixtures of Single-Walled Carbon Nanotubes (SWNTs) and polymers play an important role in practical applications such as ultrastrong lightweight materials and organic solar cells. In present work, we studied the interaction between SWNTs and polymers including poly(3-hexythiophene) (P3HT), Poly(2-methoxy-5-(3-7-dimethyloctyloxy)-1,4-phenylenevinylene) (MDMO-PPV), and Poly[[[(2ethylhexyl)oxy]methoxy-1,4-phenylene]-1,2-ethenediyl] (MEH-PPV) by molecular dynamics (MD) simulation. For the first time, we use molecular dynamics simulation based on a reactive force field (ReaxFF) to study the interaction between polymers and SWNTs. Interaction energy between polymers and SWNTs was calculated. Morphology of polymers adsorbed to the surface of SWNTs was investigated by the radius of gyration (R g ). Influence of temperature, SWNT radius, and chirality on interfacial adhesion of SWNT-polymer and R g of the polymers were studied. Our results showed that the strongest interaction between the SWNTs and these polymers was observed first for P3HT, then MDMO-PPV, and finally MEH-PPV. We found that the interaction energy is influenced by the specific monomer structure of the polymers, SWNT radius, and chirality, but the influence of temperature is very weak. The temperature, radius, and chirality have not any important effect on the radius of gyration.
Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes
The Journal of Physical Chemistry B, 2010
The goal of this study is to explore the interface between single-walled carbon nanotubes (SWCNTs) and polymer chains with flexible backbones in vacuo via molecular dynamics (MD) simulations. These simulations investigate whether the polymers prefer to wrap the SWCNT, what the molecular details of that interface are, and how the interfacial interaction is affected by the chemical composition and structure of the polymer. The simulations indicate that polymers with flexible backbones tend to wrap around the SWCNT, although not in any distinct conformation; no helical conformations were observed. PAN with the cyano side group showed a preference for transversing the length of the SWCNT rather than wrapping around its diameter, and the cyano group prefers to align parallel to the SWCNT surface. Flexible backbone polymers with bulky and aromatic side groups such as PS and PMMA prefer intrachain coiling rather than wrapping the SWCNT. Moment of inertia plots as a function of time quantify the interplay between intrachain coiling and adsorption to the SWCNT surface.
Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression
Journal of Computational Chemistry, 2007
Single wall carbon nanotubes (SWCNTs) often aggregate into bundles of hundreds of weakly interacting tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes as the explanation to the experimental measurements of structural changes during tube compression. We report here results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more than a decade ago.
Molecular Dynamics Simulation of Carbon Nanotubes
2013
Elastic properties of single walled carbon nanotubes (SWCNTs) have been determined using molecular dynamics (MD) simulation. Mechanical properties of three types of SWCNTs viz., armchair, zigzag and chiral nanotubes have been evaluated. From computational results, it can be concluded that the Young"s moduli of SWCNTs decrease with increase in radius of SWCNT and increase with increase in CNT volume fractions (V f ) and aspect ratios (l/d).
The stability and dispersion of carbon nanotube-polymer solutions: A molecular dynamics study
SAGE journals - Journal of Industrial Textiles, 2017
Carbon nanotubes have been explored to increase the mechanical properties and electrical conductivity of polymeric fibers through compounding with polymer to be extruded into fibers. However, this route creates major challenges because carbon nanotubes have strong cohesion and tend to aggregate and precipitate due to their poor interfacial interaction with polymers. In this study, classical molecular dynamics simulations are used to predict and characterize carbon nanotubes-polymer interface mechanism in two different polymer matrices: polyvinyl butyral and polystyrene-co-glycidyl methacrylate. The dominated interface mechanisms are discovered to shed light on carbon nanotubes dispersion in solvent based systems and to explore the prerequisites for stabilized nanofluids. Our results showed that p-stacking interactions between aromatic groups and graphene surfaces of carbon nanotubes as in polystyrene-co-glycidyl methacrylate systems, play an important role in dispersion of carbon nano-tubes, whereas slight repulsions between carbon nanotubes and polyvinyl butyral chains lead to large morphological differences and carbon nanotubes bundles in many chain systems. Altogether, the results indicated that polymers with structures having strong interactions with the surfaces of carbon nanotubes through p-p interactions are more effective in dispersing carbon nanotubes and caused stabilized solutions in wet fiber processing.
IJERT-Molecular Dynamics Simulation of Carbon Nanotubes
International Journal of Engineering Research and Technology (IJERT), 2013
https://www.ijert.org/molecular-dynamics-simulation-of-carbon-nanotubes https://www.ijert.org/research/molecular-dynamics-simulation-of-carbon-nanotubes-IJERTV2IS80533.pdf Elastic properties of single walled carbon nanotubes (SWCNTs) have been determined using molecular dynamics (MD) simulation. Mechanical properties of three types of SWCNTs viz., armchair, zigzag and chiral nanotubes have been evaluated. From computational results, it can be concluded that the Young"s moduli of SWCNTs decrease with increase in radius of SWCNT and increase with increase in CNT volume fractions (V f) and aspect ratios (l/d).
Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces
2010
Abstract We are using molecular simulations to investigate the interface between the polymer matrix and the carbon nanotube reinforcement, which is the key aspect of the bulk properties of nanocomposites. These simulations are typically analyzed with standard techniques like graphs and animations; however, existing methods are limited for certain exploratory tasks for analyzing the interfacial domains.
3D Molecular Dynamics/Finite Element Simulation of Carbon Nanotubes-Reinforced Polymer Composites
Journal of Computational and Theoretical Nanoscience, 2015
A simulation of the mechanical behavior of a carbon nanotubes-reinforced polymeric composite, based on Flory’s statistical segment approach, is presented. The material is modeled at the micro and nano levels. Interactions between molecules are Morse-like potentials, as well as Van der Walls forces. Traditional simulations involve Molecular Dynamics by solving Newton’s equations of motion, Instead, we apply here a finite element approach, involving nonlinear elements to take into account the potential interactions. Amorphous polymer chains are represented by statistical segments, in which several repeating units of a chain are treated as single and independent components. This model allows the simulation at a large scale as compared to those using the unit-atom model or those performed at the atomistic level.
Proceedings of SPIE, 2008
Molecular dynamics simulation of individual carbon nanotube mechanical properties and these of ordered carbon nanotube arrays as well as contact interaction with diamond surface is presented. Carbon nanotube with closed end was shown to possess large elastic deformation during indenting smooth surface or moving across roughened one. Spontaneous penetration of nanotube into triangular groove on the diamond surface is also demonstrated. This effect can be used for self-assembling of nanoelectronics structures.
Physical Interactions of Carbon Nanotubes and Conjugated Polymers
MRS Proceedings, 2001
ABSTRACTSingle walled carbon nanotubes are shown to interact with a conjugated polymer in a periodic manner. Here this interaction is probed using electron microscopy, scanning tunneling microscopy optical and vibrational spectroscopy. The spectroscopic behaviour of the polymer is seen to be dramatically affected, which is attributed to conformational changes due to the effect of the nanotubes.