Molecular mechanics of binding in carbon-nanotube–polymer composites

2000 ◽  
Vol 15 (12) ◽  
pp. 2770-2779 ◽  
Author(s):  
Vincenzo Lordi ◽  
Nan Yao
Keyword(s):  
Carbon Nanotubes ◽  
Polymer Composites ◽  
Molecular Mechanics ◽  
Interfacial Adhesion ◽  
Binding Energies ◽  
Minor Role ◽  
Molecular Mechanics Calculations ◽  
Hydrogen Bond Interactions ◽  
Helical Polymer ◽  
Aspect Ratios

Nanoscale composites have been a technological dream for many years. Recently, increased interest has arisen in using carbon nanotubes as a filler for polymer composites, owing to their very small diameters on the order of 1 nm, very high aspect ratios of 1000 or more, and exceptional strength with Young's modulus of approximately 1 TPa. A key issue for realizing these composites is obtaining good interfacial adhesion between the phases. In this work, we used force-field based molecular mechanics calculations to determine binding energies and sliding frictional stresses between pristine carbon nanotubes and a range of polymer substrates, in an effort to understand the factors governing interfacial adhesion. The particular polymers studied were chosen to correspond to reported composites in the literature. We also examined polymer morphologies by performing energy-minimizations in a vacuum. Hydrogen bond interactions with the ∏-bond network of pristine carbon nanotubes were found to bond most strongly to the surface, in the absence of chemically altered nanotubes. Surprisingly, we found that binding energies and frictional forces play only a minor role in determining the strength of the interface, but that helical polymer conformations are essential.

Improving Electrical Conductivity and Thermal Properties of Polymers by the Addition of Carbon Nanotubes as Fillers

MRS Bulletin ◽  
2007 ◽  
Vol 32 (4) ◽  
pp. 348-353 ◽  
Author(s):  
Karen I. Winey ◽  
Takashi Kashiwagi ◽  
Minfang Mu
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Electrical Conductivity ◽  
Polymer Composites ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Aspect Ratios ◽  
Polymer Properties ◽  
The Matrix ◽  
Conductivity Of Nanotubes

AbstractThe remarkable electrical and thermal conductivities of isolated carbon nanotubes have spurred worldwide interest in using nanotubes to enhance polymer properties. Electrical conductivity in nanotube/polymer composites is well described by percolation, where the presence of an interconnected nanotube network corresponds to a dramatic increase in electrical conductivity ranging from 10−5 S/cm to 1 S/cm. Given the high aspect ratios and small diameters of carbon nanotubes, percolation thresholds are often reported below 1 wt% although nanotube dispersion and alignment strongly influence this value. Increases in thermal conductivity are modest (∼3 times) because the inter facial thermal re sis tance between nanotubes is considerable and the thermal conductivity of nanotubes is only 104 greater than the polymer, which forces the matrix to contribute more toward the composite thermal conductivity, as compared to the contrast in electrical conductivity, >1014. The nanotube network is also valuable for improving flame-retardant efficiency by producing a protective nanotube residue. In this ar ticle, we highlight published research results that elucidate fundamental structure–property relationships pertaining to electrical, thermal, and/or flammability properties in numerous nanotube-containing polymer composites, so that specific applications can be targeted for future commercial success.

scholarly journals Interactions and Binding Energies in Carbon Nanotube Bundles

Applied Nano ◽  
2021 ◽  
Vol 2 (2) ◽  
pp. 128-147
Author(s):  
Thomas Rybolt ◽  
Heir Jordan
Keyword(s):  
Carbon Nanotubes ◽  
Binding Energy ◽  
Binding Energies ◽  
Structural Components ◽  
Molecular Mechanics Calculations ◽  
Know How ◽  
Nanotube Bundles ◽  
Pairwise Interactions ◽  
Aligned Carbon Nanotubes ◽  
Shape And Size

On any size scale, it is important to know how strongly structural components are held together. The purpose of this work was to develop a means to estimate the collective binding energy holding together a bundle of aligned carbon nanotubes (CNTs). Carbon nanotubes in isolation and in bundles have unique and useful properties and applications within supramolecular structures and nanotechnology. Equations were derived to represent the total number of pairwise interactions between the CNTs found in various size and shape bundles. The shapes considered included diamond, hexagon, parallelogram, and rectangle. Parameters were used to characterize the size of a bundle for each defined shape. Force field molecular modeling was used to obtain the total bundle binding energies for a number of sample bundles. From the number of interactions per bundle, the binding energy per interaction was determined. This process was repeated for armchair CNTs having a range of length and circumference values. A simple equation described the interaction energy based on the length and circumference of the component armchair type nanotubes. When combined with the bundle shape and size parameters, the total bundle binding energy could be found. Comparison with whole bundle molecular mechanics calculations showed our formula-based approach to be effective.

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

scholarly journals Importance of Interfacial Adhesion Condition on Characterization of Plant-Fiber-Reinforced Polymer Composites: A Review

Polymers ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 438
Author(s):  
Ching Hao Lee ◽  
Abdan Khalina ◽  
Seng Hua Lee
Keyword(s):  
Thermal Properties ◽  
Polymer Composites ◽  
Interfacial Adhesion ◽  
Fiber Reinforced Polymer ◽  
Plant Fiber ◽  
Plant Fibers ◽  
Natural Plant ◽  
Reinforced Polymer ◽  
Fiber Reinforced Polymer Composites ◽  
Adhesion Condition

Plant fibers have become a highly sought-after material in the recent days as a result of raising environmental awareness and the realization of harmful effects imposed by synthetic fibers. Natural plant fibers have been widely used as fillers in fabricating plant-fibers-reinforced polymer composites. However, owing to the completely opposite nature of the plant fibers and polymer matrix, treatment is often required to enhance the compatibility between these two materials. Interfacial adhesion mechanisms are among the most influential yet seldom discussed factors that affect the physical, mechanical, and thermal properties of the plant-fibers-reinforced polymer composites. Therefore, this review paper expounds the importance of interfacial adhesion condition on the properties of plant-fiber-reinforced polymer composites. The advantages and disadvantages of natural plant fibers are discussed. Four important interface mechanism, namely interdiffusion, electrostatic adhesion, chemical adhesion, and mechanical interlocking are highlighted. In addition, quantifying and analysis techniques of interfacial adhesion condition is demonstrated. Lastly, the importance of interfacial adhesion condition on the performances of the plant fiber polymer composites performances is discussed. It can be seen that the physical and thermal properties as well as flexural strength of the composites are highly dependent on the interfacial adhesion condition.

scholarly journals Synthesis and research of polymer composites reinforced with carbon nanotubes using computer models

2021 ◽  
Vol 1758 (1) ◽  
pp. 012015
Author(s):  
V A Kobzev ◽  
N G Chechenin ◽  
K A Bukunov ◽  
E A Vorobyeva ◽  
A V Makunin
Keyword(s):  
Carbon Nanotubes ◽  
Polymer Composites ◽  
Computer Models

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations

Anisotropy in tribological performances of long aligned carbon nanotubes/polymer composites

Carbon ◽  
2014 ◽  
Vol 67 ◽  
pp. 38-47 ◽  
Author(s):  
Huaiyuan Wang ◽  
Li Chang ◽  
Xiaoshuang Yang ◽  
Lixiang Yuan ◽  
Lin Ye ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Polymer Composites ◽  
Aligned Carbon Nanotubes

Synthesis and Characterization of Poly(2,5-benzimidazole) (ABPBI) Grafted Carbon Nanotubes

2009 ◽  
Vol 1240 ◽  
Author(s):  
Ji-Ye Kang ◽  
Su-Mi Eo ◽  
Loon-Seng Tan ◽  
Jong-Beom Baek
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Interfacial Adhesion ◽  
Synthesis And Characterization ◽  
Acylation Reaction ◽  
Single Walled Carbon Nanotube ◽  
Mechanical And Electrical Properties ◽  
Multi Walled Carbon Nanotube

AbstractSingle-walled carbon nanotube (SWCNT) and multi-walled carbon nanotube (MWCNT) were functionalized with 3,4-diaminobenzoic acid via “direct” Friedel-Crafts acylation reaction in PPA/P2O5 to afford ortho-diamino-functionalized SWCNT (DIF-SWCNT) and MWCNT (DIF-MWCNT). The resultant DIF-SWCNT and DIF-MWCNT showed improved solubility and dispersibility. To improve interfacial adhesion between CNT and polymer matrix, the grafting of ABPBI onto the surface of DIF-SWCNT (10 wt%) or DIF-MWCNT (10 wt%) was conducted by simple in-situ polymerization of AB monomer, 3,4-diaminobenzoic acid dihydrochloride, in PPA. The resultant ABPBI-g-MWCNT and ABPBI-g-SWCNT showed improved the mechanical and electrical properties.

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