• Coupled systems mechanics
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• 제1권3호
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• pp.269-283
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• 2012

In the present paper, a multilevel approach for the local nanobuckling analysis of carbon nanotube (CNT) based composite materials is proposed and described. The approach comprises four levels, all of them at nanoscale. The first level aims to propose the potential that describes the interatomic forces between carbon atoms. In the second level, molecular dynamics simulations are performed to extract the elastic properties of the CNT. The third level aims to determine the stiffness of the material that surrounds the CNT (matrix), using the annular membrane analysis. In the fourth level, finite strip analysis of the CNT elastically restrained by the matrix is performed to calculate the critical strain at which the CNT buckles locally. In order to achieve accurate results and take the CNT-matrix interaction into account, the $3^{rd}$ and $4^{th}$ steps may be repeated iteratively until convergence is achieved. The proposed multilevel approach is applied to several CNTs embedded in a cylindrical representative volume element and illustrated in detail. It shows that (i) the interaction between the CNT and the matrix should be taken into account and (ii) the buckling at nanoscale is sensitive to several types of local buckling modes.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.476-476
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• 2011

Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The interfacial strength between CNT and metal matrix is thus one of the key factors for successful development of the CNT/metal composites. Defective or functionalized CNT has been considered to enhance the interfacial strength of nanocomposites. In the present work, we design the various realistic hybrid structures of the single wall CNT/Cu complexes and characterize the interaction between single wall CNTs and Cu nano-particle and Cu13 cluster using first principle calculations. The characteristics of functionalized CNTs with various surface functional groups, such as -COOH, -OH, and -O interacting with Cu are investigated. We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and Cu. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT/Cu composite.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.61-61
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• 2010

In the present work, we present the optimized the hybrid structures of carbon nanotubes (CNTs) and metal nanocomposites including Cu, Al, Co and Ni using the first principle calculations based on the density functional theory. Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The application of defective or functionalized CNTs has thus attracted great attention to enhance the interfacial strength of CNT/metal nanocomposites. Herein, we design the various hybrid structures of the single wall CNT/metal complexes and characterize the interaction between single wall CNTs and various metals such as Cu, Al, Co or Ni. First, differences in the binding energies or electronic structures of the CNT/metal complexes with the topological defects, such as the Stone-Wales and vacancy, are compared. Second, the characteristics of functionalized CNTs with various surface functional groups, such as -O, -COOH, -OH interacting with metals are investigated.We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and metal. The binding energy is also greatly increased when it is absorbed on the defects of CNTs. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT-Cu composite[1].

• Transactions on Electrical and Electronic Materials
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• 제13권6호
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• pp.267-272
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• 2012

Considering the properties of the carbon nano tubes (CNT), their inclusion into the polymer matrix vastly increases the properties of the resultant composite. However, this is not the case due to the poor interfacial adhesion of the CNT and the polymer matrix. The present approach focuses on increasing the interaction between the polymer matrix and the CNT through the chemical modification of the CNT resulting in allyl ester functionalized carbon nanotubes (ACNT) and silane functionalized carbon nano tubes (SCNT) which are capable of reacting with the polymer matrix during the curing reaction. The addition of ACNT/SCNT into unsaturated polyester resin (UPR) resulted in the improvement of the electrical properties of resulted nanocomposites in comparison to the CNT. The surface resistivity, volume resistivity, dielectric strength, dry arc resistivity, and the comparative tracking index of the nanocomposites were significantly improved in comparison to CNT. The chemical modification of CNT was confirmed via spectroscopy.

• 공업화학
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• 제25권1호
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• pp.14-19
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• 2014

본 연구에서는 탄소섬유(carbon fiber, CF)와 탄소나노튜브(carbon nanotube, CNT)를 포함하는 PMMA/PVDF 및 PET/PVDF 블렌드 나노복합재료를 이축성형 압출기를 이용하여 용융삽입법으로 제조하였다. SEM을 이용하여 PMMA/PVDF/CF/CNT 나노복합재료의 모폴로지를 관찰한 결과, CNT가 matrix에서 효과적으로 분산되지 못한 반면 PET/PVDF/CF/CNT 나노복합재료에서는 CNT가 잘 분산된 것으로 관찰되었다. 상분리된 PET/PVDF 블렌드에서 CNT가 PET 상에 효과적으로 분산된 것으로 보였는데 이는 PET의 페닐렌기와 CNT 표면의 그라파이트 시트가 ${\pi}-{\pi}$ interaction에 의한 것으로 판단되었다. 또한 CF도 PET와의 계면 접착성이 우수한 것으로 나타났다. PET/PVDF/CF 나노복합재료의 전기전도도는 CNT를 첨가함으로써 증가하였으나 PMMA/PVDF/CF 나노복합재료에 CNT를 첨가한 경우 전기전도도가 향상되지 않았다. 모폴로지 관찰결과에서 CNT의 분산 정도는 전기전도도 물성 결과와 일치하였다. DSC 분석 결과, PET/PVDF/CF/CNT 나노복합재료에서는 결정화 온도가 증가하였는데, 이는 CF 및 CNT가 PET의 결정화를 촉진 시키는 조핵제 역할을 하기 때문인 것으로 보였다. 굴곡물성 결과, PET/PVDF/CF/CNT 나노복합재료에서 PET와 CF의 친화성이 우수하여 굴곡탄성률이 크게 증가하였다.

• Macromolecular Research
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• 제15권4호
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• pp.357-362
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• 2007

Polyimide/carbon nanotube (CNT) composite films, for potential use in high performance microelectronics and aerospace applications, were prepared by mixing a polyisoimide (PII) solution and a CNT suspension in NMP, followed by casting, evaporation and thermal imidization. The CNTs were modified by a nitric acid treatment to improve the thermal and electrical properties, as well as to provide good dispersion of the CNTs in a polymer matrix. The formation of functional groups on the modified CNT was confirmed by Raman spectroscopy. Scanning electron microscopy revealed the modified CNTs to be well dispersed in the polyimide matrix, with a uniform diameter of ca. 50 nm. The thermal stability of the films containing the CNTs was improved due to the enhanced interfacial interaction and good dispersion between the polyimide matrix and modified CNTs. In addition, the thermal expansion coefficient of the composites films was slightly decreased, but the dielectric constants increased linearly with increasing CNT content.

• 공업화학
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• 제21권5호
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• pp.500-504
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• 2010

다중벽 탄소 나노튜브(Carbon nanotube, MWNTs)의 우수한 전기적 기계적 특성과 폴리우레탄의 우수한 기계적 물성을 이용하여 우수한 전기 전도성 복합체를 제조하기 위하여 말단기가 polyurethane로 기능화 된 탄소 나노튜브(PU-g-MWNTs)를 제조하였다. 말단기에 형성된 폴리우레탄과 고분자 메트릭스 간의 상용성으로 인한 계면 접합력으로 인해 기능화된 CNT 복합체 기능화 되지 않은 CNT에 비해 우수한 분산성을 나타내었다. PU-g-MWNT/PU 복합체의 전기 전도성을 PU-g-MWNT의 농도에 따라 측정하였으며 percolation threshold 이론에 의해 해석하였다. 그 결과 PU-g-MWNT/PU 복합체의 전기전도성은 임계농도 0.78 wt%과 임계지수 0.945를 가짐을 확인하였다.

• Composites Research
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• 제31권5호
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• pp.282-287
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• 2018

본 연구는 광물화된 탄소나노튜브를 고분자 기지재료의 강화재로 사용할 때, 계면 결합력이 기존 탄소나노튜브 강화재에 비해 어떤 차이를 보이는지 분자동역학 시뮬레이션을 통해 탐구한다. 최근 탄소나노튜브에 질소를 도핑한 후 표면을 광물화 하는 실험 연구가 보고되고 있다. 하지만 복합재료의 강화제로 첨가되었을 때 보일 수 있는 물성 증가 현상에 대한 연구는 아직 부족하다. 광물질로는 실리카($SiO_2$)를 사용했고 고분자 기지재료로는 열 가소성 수지인 poly(methyl metacrylate) (PMMA)를 사용했다. 계면 결합력과 계면 전단 응력을 계산하기 위해 강화재를 기지재료로부터 빼내는 pull-out 시뮬레이션이 진행되었다. 계산 결과, 실리카 광물화된 탄소나노튜브가 고분자 기지재료와 향상된 계면 상호작용을 가지는 것으로 조사되었다. 본 연구진은 향후 광물화된 탄소나노튜브 강화재가 첨가된 나노 복합재료의 열 기계적 물성을 분석하여 다양한 분야에서의 활용 가능성을 제시할 계획이다.

• Interaction and multiscale mechanics
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• 제1권4호
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• pp.397-409
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• 2008

The interfacial thermal resistance of pristine and defective carbon nanotubes (CNTs) embedded in low-density polyethylene matrix is studied in this paper. Interface thermal resistance in nanosystems is one of the most important factors that lead to the large variation in thermal conductivities in literature and the novelty of this paper lies in the estimation of the interfacial thermal resistance for defective nanotubes-systems. Thermal properties of CNT nanostructures are estimated using molecular dynamics (MD) simulations and the simulations were carried out for various temperatures by rescaling the velocities of carbon atoms in the nanotube. This paper also deals with the mesoscale thermal conductivities of composite systems, using effective medium theories by considering the size effect in the form of interfacial thermal resistance and also using the conventional micromechanical methods like Hashin-Shtrikman bounds and Wakashima-Tsukamoto estimates.

• Macromolecular Research
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• 제15권6호
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• pp.498-505
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• 2007

This study demonstrated the in-situ functionalization with polymers of multi-walled carbon nanotubes (MWNTs) via emulsion polymerization. Polystyrene-functionalized MWNTs were prepared in an aqueous solution containing styrene monomer, non-ionic surfactant and a cationic coupling agent ([2-(methacryloyloxy)ethyl]trime-thylammonium chloride (MATMAC)). This process produced an interesting morphology in which the MWNTs, consisting of bead-string shapes or MWNTs embedded in the beads, when polymer beads were sufficiently large, produced nanohybrid material. This morphology was attributed to the interaction between the cationic coupling agent and the nanotube surface which induced polymerization within the hemimicellar or hemicylindrical structures of surfactant micelles on the surface of the nanotubes. In a solution containing MATMAC alone without surfactant, carbon nanotubes (CNTs) were not well-dispersed, and in a solution containing only surfactant without MATMAC, polymeric beads were synthesized in isolation from CNTs and continued to exist separately. The incorporation of MATMAC and surfactant together enabled large amounts of CNTs (> 0.05 wt%) to be well-dispersed in water and very effectively encapsulated by polymer chains. This method could be applied to other well-dispersed CNT solutions containing amphiphilic molecules, regardless of the type (i.e., anionic, cationic or nonionic). In this way, the solubility and dispersion of nanotubes could be increased in a solvent or polymer matrix. By enhancing the interfacial adhesion, this method might also contribute to the improved dispersion of nanotubes in a polymer matrix and thus the creation of superior polymer nanocomposites.