Elastic behavior of carbon nanocoils: A molecular dynamics study

Zaeri, Mohammad Mahdi; Ziaei-Rad, Saeed

doi:10.1063/1.4935564

Cited by 16 publications

(9 citation statements)

References 33 publications

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“…Activation by an AMF cycloheptriene which alters the chemical properties. [12] CCOIL's helical structure makes it suitable as an electromagnetic wave absorber and for inducing currents through inductive electromotive forces. [11e,13] The high thermal conductivity of allotropes can provide better heat conduction.…”

Section: Introductionmentioning

confidence: 99%

Optimizing the Magnetocuring of Epoxy Resins via Electromagnetic Additives

Chaudhary

Suda

et al. 2021

Adv Materials Inter

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offers a non-contact method of curing, with minimal substrate heating. Early attempts at AMF methods employed ferric oxide nanoparticles that were prone to aggregation and scorching of the resins. [5] This limited the technology to water-based formulations. Magnetocuring advances AMF induction through incorporation of Curie temperature (T c ) controlled modifiers, also known as Curie magnetic nanoparticles (CNP). Our previous magnetocuring work explored the adhesion strength for different substrates, adhesives, CNP loading, and heating properties of CNP. [1] One of the key advances in our magnetocuring methodology is preventing overheating, the main disadvantage of ferric oxide nanoparticles. Resin scorching is prevented by matching the T c of CNP to the resin activation temperature. As T c is approached, CNP's lose their ferromagnetic properties. [6] The resin temperature cannot extend beyond T c , which can be tuned by adjusting the CNP's chemical composition. However, heating rates are limited to 1.2 °C s −1 and tuneable T c are needed to pair with thermosets possessing variable temperature activation-from 80-200 °C. High saturation magnetization (M s ) is an important parameter required to obtain high heating rate. [7] However, tuning T c may result in undesirable changes in M s . [1,8] Optimization of heating rates and tuneable T c need to be compatible with good mechanical strength and nanoparticle colloidal stability within the organic resins.Generally, the heating rates of CNP can be tuned through composition, surface coatings, particle size, and percent loading. [9] However, these factors may lead to undesirable shifts in material parameters of CNP magnetic anisotropy, magnetization, and Curie temperature. Hence, other methods of temperature control were explored, that is, increasing thermal conductivity of the resin by addition of carbon allotropes. Carbon allotropes such as carbon nanotubes (CTUBE) and carbon nanocoils (CCOIL) can increase modulus and impart electromagnetic shielding. [10] Reinforcement of epoxy nanocomposites by the addition of carbon allotropes increases mechanical strength, thermal/electrical conductivity, and electromagnetic wave absorption. [10c,11] CTUBEs are composed of hexagonal rings of carbon atoms; helical variants are referred to as CCOIL. CCOIL possess additional non-hexagonal cycle carbon, such as cyclopentadiene and Magnetocuring of adhesives refers to the curing of an epoxy + Curie temperature controlled magnetic nanoparticles (CNP) composite using a suitable alternating magnetic field. The controlled heating of the CNP results in remote, wireless curing without resin overheating. However, typical CNP possess only a fraction of the heat output of ferric oxide nanoparticles, quantified as the specific absorption rate (SAR). Previous investigations of epoxy + CNP adhesives revealed a SAR of 5 W.g −1 , which is 10-100× less than that of ferric oxides. Here, it is demonstrated that SAR can be improved to up to 60 W.g −1 by tuning CNP composition and by the addition of c...

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Section: Introductionmentioning

confidence: 99%

Optimizing the Magnetocuring of Epoxy Resins via Electromagnetic Additives

Chaudhary

Suda

et al. 2021

Adv Materials Inter

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“…[ 29 ] Zaeri and Ziaei‐Rad found that the spring constants for a series of coiled CNTs with the same CNTs diameter decreased with the increase in the diameter of coil via molecular dynamic (MD) simulations. [ 30 ] Feng et al found that the tensile behaviors of small‐radius coiled CNTs with more turns were similar to those of mechanical springs while large‐radius coiled CNTs with more turns could not be stretched uniformly along their axial direction. [ 31 ] Sharifian found that the stretching of the coiled CNTs increased with the increase of inner radius.…”

Section: Introductionmentioning

confidence: 99%

Modeling and Analysis of the Geometry‐Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes

Chen

Qin

Liu

et al. 2021

Physica Rapid Research Ltrs

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Coiled carbon nanotubes (CNTs) have attracted much attention thanks to their unique geometrical structure along with outstanding mechanical and thermal properties. However, the relationship between the geometrical parameters and mechanical and thermal properties of coiled CNTs remains largely unexplored. Herein, coiled CNTs are constructed with various geometries by phase‐field crystal (PFC) modeling and their mechanical and thermal properties are investigated by molecular dynamics (MD) simulations. It is found that the effect of geometrical parameters of coiled CNTs on the Young's modulus can be well captured by analytical formulas derived from the mechanical spring tube model. These extensive MD simulations show that the Young's modulus of coiled CNTs increases with an increase in coil pitch l and CNT radius r, but decreases with an increase in coil radius R. Furthermore, using the nonequilibrium MD (NEMD) method, it is found that the thermal conductivity of coiled CNTs decreases with an increase in coil radius R, but increases slightly with an increase of coil pitch l and CNT radius r. Valuable insights into the mechanical and thermal properties of coiled CNTs are provided and the findings here may serve as useful guidelines for the design of coiled CNTs for device applications.

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“…In mechanics, a large body of both pioneering experimental and theoretical works have been conducted to reveal the mechanical characteristics of single-helical carbon coils (SHCNCs). 17,[19][20][21][22][23][24][25][26][27][28][29][30][31] It has been reported that tensile mechanical properties of SHCNCs are strongly relied on the geometrical parameters. [30][31][32][33] Experimental measurements via atomic force microscopy (AFM) and manipulator-equipped scan electron microscopy (SEM) techniques demonstrated that depending on the coil radius and coil pitch, Young's modulus of SHCNCs varies from 0.04 to 0.9 TPa, 17,19,21 and strain-induced buckling instability was identified in multi-walled SHCNCs subjected to compression.…”

Section: Introductionmentioning

confidence: 99%

“…[30][31][32][33] Experimental measurements via atomic force microscopy (AFM) and manipulator-equipped scan electron microscopy (SEM) techniques demonstrated that depending on the coil radius and coil pitch, Young's modulus of SHCNCs varies from 0.04 to 0.9 TPa, 17,19,21 and strain-induced buckling instability was identified in multi-walled SHCNCs subjected to compression. 20 Theoretically, Young's modulus of sparse SHCNCs falls in the range from around 0.003 to 0.02 TPa, 23,25,[28][29][30][31]34 also relying on the dimensionalities. Striking discrepancies in tensile stiffnesses between experimental and theoretical data mainly attribute to the significantly different dimensionalities in SHCNC samples.…”

Section: Introductionmentioning

confidence: 99%

Nature-inspired entwined coiled carbon mechanical metamaterials: molecular dynamics simulations

Shi

Zhang

et al. 2018

Nanoscale

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Entwining-induced robust natural biosystems show superior mechanical performances over their counterparts. However, the role played by topological entwinement in the mechanical properties of artificial nanohelixes remains unknown. Here, the tensile characteristics of nano-entwined carbon nanocoil (ECNC) metamaterials are explored by atomistic simulations. The simulation results show that ECNCs exhibit heterogeneous pre-stress distribution along the spiral surfaces. The predicted stretching stress-strain responses correlate with the topological nano-entwining and dimensionality. Topological analysis reveals that the collective stretching of the bond and bond angle on the inner hexagon edge of the coils characterizes both early and final elastic extensions, whereas the intermediate elasticity is exclusively attributed to the inner-edged hexagon-angular deformation. The ECNCs impart pronounced tensile stiffnesses to the native structures, surprisingly with a maximum of over 13-fold higher stiffness for one triple-helix, beyond the scalability of mechanical springs in parallel, originating from the nano-entwining mechanism and increase in bulkiness. However, the reinforcement in strengths is restricted by the elastic strain limits that are degraded in ECNCs owing to the steric hindrance effect. All metastructures show superelongation-at-break due to a successive break-vs.-arrest process. Upon plastic deformation, the localized reduction in the radii of ECNCs leads to the formation of carbyne-based networks.

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Elastic behavior of carbon nanocoils: A molecular dynamics study

Cited by 16 publications

References 33 publications

Optimizing the Magnetocuring of Epoxy Resins via Electromagnetic Additives

Optimizing the Magnetocuring of Epoxy Resins via Electromagnetic Additives

Modeling and Analysis of the Geometry‐Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes

Nature-inspired entwined coiled carbon mechanical metamaterials: molecular dynamics simulations

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