The prime objective of this computational study was to develop a highly accurate potential for the use of molecular dynamics (MD) simulations of carbon nanotubes (CNTs). This potential was generated using ab initio MD (AIMD) simulations based on density functional theory (DFT). Subsequently, we constructed machine-learned interatomic potentials (MLIPs) based on moment tensor potential (MTP) descriptors using AIMD trajectories as training data. The performance of the developed MLIPs was evaluated by conducting the MD simulations of the stress–strain responses of single-walled CNTs (SWCNTs) and defected SWCNTs (D-SWCNTs) under tensile loading. Furthermore, this work includes extensive MLIP-based MD simulations to examine the influence of diameter and chirality, temperature, and defect concentration on the fracture characteristics and Young’s modulus of SWCNTs. The findings demonstrate the computational reliability and transferability of the MLIPs in predicting the mechanical properties of SWCNTs through MD simulations performed over a temperature range of 1 K to 2000 K. The observed stiffnesses correspond to Young’s modulus ranging from 1.61–0.53 TPa with a mean value of 0.936 TPa for different SWCNTs with diameters ranging from 1.1–2.89 nm and temperatures spanning from 1 to 2000 K, exhibiting a noticeable dependence on chirality.

초임계 이산화탄소 조건에서 다중벽 탄소 나노튜브(MWCNT)에 공유결합으로 조합된 폴리(2-에티닐피리디 늄 염) 복합체를 제조하였다. 초기 반응 단계에서 MWCNT 표면에서 형성된 4차염화 2-에티닐피리디늄 염의 활성 화된 아세틸렌 삼중 결합이 MWCNT 표면에서 연속적으로 중합되어 폴리(2-에티닐피리디늄 염)이 공유결합으로 조 합된 MWCNT가 용이하게 제조되었다. MWCNT/폴리(2-에티닐피리디늄 염)의 전기 광학 및 전기화학적 특성을 측 정하고 분석하였다. 해당 복합체의 광발광 피크는 2.04 eV의 광자 에너지에 해당하는 610 nm에서 관찰되었다. SnO2:F/TiO2/N719 염료/고체 전해질/Pt 장치가 있는 준고체 DSSC를 MWCNT/P2EP로 제조하였는데, 이의 최대 에 너지 변환효율은 5.33%였다.

The mass production of highly crystalline carbon nanotubes (CNTs) is highly demanded, yet achieving it remains challenging due to incomplete understanding of how synthetic parameters, except temperature, affect the crystallinity of CNTs. Notably, the choice of carbon precursor significantly influences CNT synthesis, but its impact on crystallinity remains unclear. Here, we employed a data analytics approach to examine the effect of carbon precursors on CNT crystallinity during their synthesis in a fluidized bed reactor. We compared ethylene, acetylene, and a mixture of these. Using Bayesian optimization (BO), we optimized synthesis conditions to maximize IG/ID of CNTs for each precursor. Key parameters considered were reaction temperature, precursor concentration, and hydrogen concentration. We conducted three separate BO processes to evaluate the effectiveness of each carbon precursor on CNT crystallinity. The results indicated no significant difference in IG/ID of CNTs among the carbon precursors. In addition, multiple linear regression analysis did not support a synergetic effect between acetylene and ethylene. Interestingly, contour plots demonstrated consistent relationships between synthesis parameters and IG/ID across different carbon precursors. This data analytics approach allowed us to successfully assess the impact of carbon precursors on the CNT crystallinity and analyze the relationship between synthesis parameters and CNT crystallinity.

Food contamination with heavy-metal ions and nitrites poses a serious threat to human health. Consequently, the development of fast and sensitive platforms for detecting these contaminants is urgently needed. In this study, a novel sensing platform was developed by integrating carbon nanotubes generated by the pyrolysis of waste masks (WMCNTs) with ZIF-8 for the simultaneous detection of Cd2+, Pb2+, and nitrite. Specifically, the electronic structure of the WMCNT backbone was modulated by doping with B and N atoms. Nanoporous ZIF-8 was then grown in-situ on its surface to produce composites with enhanced electrical conductivities and large specific surface areas. This modification provided more active sites for the attachment of heavy-metal ions and nitrites. Under optimized conditions, the sensing platform exhibited a wide linear range with the Pb2+, Cd2+, and NO2 − limits of detection of 2.68, 12.12, and 5.94 μM, respectively. Notably, the sensing platform demonstrated excellent anti-interference capabilities and effectively detected nitrites and heavy-metal ions in pickled foods.

Heterocycles are an important class of compounds that are widely used in pharmaceuticals, agrochemicals, dyes, and materials. Multicomponent reactions (MCRs) offer efficient synthetic routes for producing these complex structures. The search for effective and sustainable catalytic processes in organic synthesis has led to the exploration of various nanomaterials as potential catalysts. To this end, carbon nanotubes (CNTs) have recently emerged as promising heterogeneous catalysts for the MCR synthesis of heterocycles due to their unique properties, which include high surface area and reactivity, tunable surface chemistry, excellent electrical conductivity, recyclability, and exceptional thermal and chemical stability. This review provides a comprehensive analysis and overview of the use of CNTs as catalysts for synthesizing heterocycles via MCRs and their advantages.

We report the synthesis of bimetallic Cu-Au nanotubes (NTs) and Cu@Au core-shell nanowires (NWs) for use as anti-oxidative electrodes. The fabrication involved two key approaches: galvanic replacement to produce Cu-Au NTs and the physical deposition of Au to form Cu@Au core-shell NWs. The galvanic replacement process generated hollow NTs through the Kirkendall effect, driven by the unequal diffusion rates of Cu and Au during the redox reaction. In contrast, the physical deposition of Au, facilitated by fast reduction kinetics using L-ascorbic acid, enabled the formation of a Au shell encapsulating the Cu NWs, preserving their structural integrity. Morphological and structural analyses confirmed the successful formation of both nanostructures. While the Cu-Au NTs exhibited hollow interiors and increased dimensions, the Cu@Au NWs displayed a solid core-shell morphology with minimal diameter increase. Electrical conductivity and thermal stability tests revealed the superior performance of the Cu@Au NWs. The sheet resistance of Cu@Au NWs remained as low as 4 Ω sq-1 and showed exceptional thermal stability, with minimal resistance variation (R/Ro ~1.36) even after 36 h at 120 °C under ambient conditions. In contrast, the Cu-Au NTs suffered rapid oxidation and structural instability. The physical deposition approach holds significant promise for the development of robust, low-resistance electrodes for long-term applications in harsh environments.

With the emergence of the new energy field, the demand for high-performance lithium-ion batteries (LIBs) and green energy storage devices is growing with each passing day. Carbon nanotubes (CNTs) exhibit tremendous potential in application due to superior electrical and mechanical properties, and the excellent lithium insertion properties make it possible to be LIBs anode materials. Based on the lithium insertion mechanism of CNTs, this paper systematically and categorically reviewed the design strategies of CNTs-based composites as LIBs anode materials, and summarized in detail the enhancement effect of CNTs fillers on various anode materials. More importantly, the superiorities and limitations of various anode materials for LIBs were evaluated. Finally, the research direction and current challenges of the industrial application of CNTs in LIBs were prospected.

Carbon foam composites containing hollow microspheres, reinforced by carbon nanotubes (CNTs) and montmorillonite (MMT), have been developed as the thermal insulation and EMI shielding layer. The effects of additive amounts of CNTs/ MMT on microstructure and properties of the carbon foam composites were investigated. Results showed that carbon foam composites had hierarchical porous structure, with CNTs and MMT being relatively uniformly dispersed in the composites. The addition of multiscale additives improved the mechanical, electromagnetic shielding effectiveness and thermal insulation properties of carbon foam composites. The composites containing 0.2 wt.% CNTs and 5 wt.% MMT, showed outstanding compressive strength, up to 8.54 MPa, increased by 116% to pure carbon foam. Their electromagnetic shielding effectiveness was as high as 65 dB, increased by 75%. Due to the hierarchical porous structure and MMT’s heat barrier effect, carbon foam composites presented remarkable thermal insulation properties. The minimum thermal conductivity was 0.45 W·m−1·K−1 at 800 °C. Their exceptional thermal protection can also be evidenced by ablation resistance under flame at 1000 °C. Therefore, such multifunctional carbon-based composites are ideal for use in thermal protection.

In this paper, the formation and characterization of Pt2, Pt3 as well as Pt4 atomic clusters in cup-stacked carbon nanotubes (CSCNTs) are evaluated by DFT to examine the adsorption capacity under the clusters. The results show that the Pt clusters move toward the bottom edge or form rings in the optimized stable structure. Pt far from the carbon substrate possesses more active electrons and adsorption advantages. The three clusters can adsorb up to 17, 18, and 16 hydrogen molecules. Loading metal clusters at the bottom edge maintains a relatively good adsorption property despite the low binding energy through comparative studies. The adsorption capacity does not increase with the number of Pt for metal aggregation reducing the hydrogen adsorption area thus impacting the hydrogen storage ability and the aggregation phenomenon limiting the action of Pt metal. During adsorption, chemisorption occurs only in the Pt2 cluster, while multiple hydrogen molecules achieve physiochemical adsorption in the Pt3 and Pt4 clusters. Compared with the atomic loading of the dispersion system in equal quantities, the dispersion system features higher molecular stability and can significantly reduce the energy of the carbon substrates, providing more sites for hydrogen adsorption in space.

교량, 터널 등 콘크리트 구조물의 건설 또는 사용 중 사고는 심각한 재산 및 인명 피해를 야기하기 때문에, 콘크리트 구조물의 증가와 동시에 Structural health monitoring(SHM)의 중요성 또한 높아졌 다. 하지만 현재까지 콘크리트 구조물의 안전 관리 및 유지관리는 주로 인력에 의한 육안 점검이 주를 이루고 있으며, 이는 주관적이고 정성적인 관리 수준에 머무르고 있어 안전성 평가 결과에 대한 신뢰 성 및 실시간 상태 파악과 대응 측면에 한계가 존재한다. 이에 본 연구에서는 현재 활발하게 연구되고 있는 탄소나노튜브를 활용하여 기다란 바 형태의 Carbon nanotube reinforced polymer(CNRP) Bar를 개발하였으며, 이를 콘크리트 구조물에 적용하였다. 구조물 변형에 따른 CNRP Bar의 센싱 성능을 파 악하기 위해 3점 굽힘 시험을 진행하였고, 동시에 콘크리트 구조물 내 CNRP Bar의 전기적 변화를 분석하였다. 실험 결과 콘크리트 구조물에 균열 발생 전 굽힘 응력에 의해 CNRP Bar의 저항이 감소 하였고, 균열 발생 후 균열이 커짐에 따라 저항이 증가하는 거동을 보였다. 이를 통해 CNRP Bar는 콘크리트 구조물에 용이하게 적용할 수 있는 매립형 센서로써 사용 가능하고, 이는 콘크리트 구조물의 안전성을 효율적으로 모니터링하는 시스템으로 발전 가능할 것으로 판단된다.

구조물 보수 부위의 손상, 재 박리 등의 2차 피해가 이어지며, 보수 부위의 새로운 거동 평가 기법 에 대한 연구의 필요성이 대두되고 있다. 현재 구조물 보수 부위의 거동을 알기 위해서 주로 인력 중 심의 구조물 외관 검사를 진행하고 있으나, 단편적인 검사 결과를 얻게 되어 지속적이고 세밀한 점검 이 어려운 실정이다. 따라서, 본 연구에서는 탄소나노튜브 기반 폴리머 콘크리트를 활용해 압축과 같 은 외부 응력에 대한 탄소나노튜브 함량별 전기적 변화를 분석하였으며, 균열이 발생한 콘크리트 구조 물을 보수 후 응력을 가해 거동에 따른 전기적 변화를 평가하였다. 압축 시험 결과, 응력에 따른 탄소 나노튜브 기반 폴리머 콘크리트의 전기 저항이 감소하며, 탄소나노튜브 함량이 낮을수록 응력에 대한 저항 감소 폭이 넓게 나타나며 민감도가 증가하였다. 균열 보수 시험 결과, 보수 부위에 응력이 가해 졌을 때 전기 저항이 감소해 앞서 진행된 실험 결과와 동일한 경향을 보였으며, 또한 응력이 가해지지 않을 때 초기 저항으로 회복하는 경향을 보여 구조물 보수 부위 거동에 대한 평가가 가능한 것으로 검 증되었다. 이를 통해, 탄소나노튜브 기반 폴리머 콘크리트는 구조물에 적용이 가능하며, 구조물 보수 후에도 가해지는 응력에 대한 지속적인 감지가 가능해 보수 부위 거동 평가가 가능할 것으로 판단된다.

Sulforaphane is a naturally occurring active substance found in vegetables that is known for its potential in preventing and treating cancer. This compound has demonstrated promising effects in inhibiting the growth of various types of cancer, including esophageal, lung, colon, breast, and liver cancer. However, its instability towards pH and heat limits its application in the medical and food industries. To address this challenge, novel drug delivery systems have been developed to improve the stability and efficacy of sulforaphane, making it a more suitable candidate for clinical use in cancer research. In this study, nanocomposite materials were prepared using multi-walled carbon nanotubes (MWCNTs) and chitosan (CS) as base materials, with polydopamine (PDA) acting as a bridge material. The synthesized composite materials were used as drug carriers for the release of sulforaphane. The results of the study showed that the drug loading increased with an increase in the concentration of sulforaphane, indicating that the nanocomposite materials were effective in delivering and releasing the drug. Moreover, a positive correlation was observed between the drug loading and the thickness of the PDA layer. These findings suggest that the use of MWCNTs, CS, and PDA in the development of drug delivery systems can enhance the stability and efficacy of sulforaphane, potentially leading to improved cancer treatment outcomes.

The coatings based on carbon nanotubes (CNTs) are increasingly developed for their applications, among others, in medicine, in particular for implants in implantology, cardiology, and neurology. The present review paper aims at a detailed demonstration of different preparation methods for such coatings, their performance, and relationships between deposition parameters and microstructure and material, mechanical, physical, chemical, and biological properties. The thermal and electrostatic spraying, electrophoretic and electrocathodic deposition, and laser methods are presented. Characterization of microstructure of coatings, topography, morphology, adhesion of CNTs to a substrate, mechanical behavior, corrosion resistance, wettability, cytotoxicity, bioactivity, and antibacterial protection are reviewed for different deposition methods and parameters. The state-of-the-art in the field of carbon nanotubes shows a considerable number of research performed on CNTs coatings. The different forms of CNTs, deposition methods, parameters, and substrates were applied as process variables. The microstructures and surface homogeneity, chemical and phase compositions, mechanical properties at the micro- and nanoscale such as coating Young`s modulus and hardness, interface adhesion strength and delaminating force, open corrosion potential and corrosion current density, contact angle in wettability assessment, and bioactivity, cytotoxicity, and antibacterial efficiency among biological properties were determined. The summary of so far achievements, strengths and weaknesses, and important future research necessary for clarification of some weak points, development of non-toxic, mechanically and chemically resistant, bioactive, and antibacterial multicomponent coatings based on functionalized CNTs are proposed.

In this study, the refinement of Multiwalled Carbon Nanotubes (MWCNTs) derived from chemical vapor decomposition is investigated. An ultrasonic pretreatment method is employed to disentangle carbon and metal impurities intertwined with MWCNTs. The pretreated MWCNTs exhibit a marginal decrease in C–O/C = O content from 8.9 to 8.8%, accompanied by a 2.5% increase in sp3 carbon content, indicating a mildly destructive pretreatment approach. Subsequently, selective oxidation by CO2 and hydrochloric acid etching are utilized to selectively remove carbon impurities and residual metal, respectively. The resulting yield of intact MWCNTs is approximately 85.65 wt.%, signifying a 19.91% enhancement in the one-way yield of pristine MWCNTs. Notably, the residual metal content experiences a substantial reduction from 9.95 ± 2.42 wt.% to 1.34 ± 0.06 wt.%, representing a 15.68% increase in the removal rate. These compelling findings highlight the potential of employing a mild purification process for MWCNTs production, demonstrating promising application prospects.

A glassy carbon electrode modified with a composite consisting of electrodeposited chitosan and carboxylated multi-walled carbon nanotubes (e-CS/MWCNTs/GCE) was used as a working electrode for simultaneous determination of dopamine (DA), serotonin (5-HT) and melatonin (MT), which were related to circadian rhythms. The electrochemical characterizations of the working electrode were carried out via electrochemical impedance spectroscopy and chronocoulometry. It was found that electrochemical modification method, that was cyclic voltammetry, may can cause continuous CS polymerization on MWCNTs surface to form a dense membrane with more active sites on the electrode, and the electrochemically active surface area of e-CS/MWCNTs/GCE obtained was about 7 times that of GCE. The electrochemical behaviour of DA, 5-HT and MT on working electrode were carried out via differential pulse voltammetry and cyclic voltammetry. The results showed that e-CS/MWCNTs/GCE solved the problem that the bare electrode could not detect three substances simultaneously, and can catalyze oxidation potential difference as low as 0.17 V of two substances reaction at the same time, indicating very good electrocatalytic activity. By optimizing the detection conditions, the sensor showed a good linear response to DA, 5-HT and MT in the range of 20-1000 μmol/L, 9-1000 μmol/L and 20-1000 μmol/L, and the detection limits were 12 μmol/L, 10 μmol/L and 22 μmol/L (S/N = 3), respectively. In addition, the proposed sensor was successfully applied to the simultaneous detection of DA, 5-HT and MT in human saliva samples.

본 논문에서는 시멘트에 탄소나노튜브를 혼입하여 전기 전도성을 향상시킨 복합재료의 압저항 특성을 딥러닝 기반 트랜스포머 알 고리즘을 적용하여 분석하였다. 훈련 데이터 확보를 위한 실험수행을 병행하였으며, 기존 연구문헌을 참조하여 배합설정, 시편제작, 화학조성 분석, 압저항 성능측정 실험을 수행하였다. 특히 본 연구에서는 탄소나노튜브 혼입 시편뿐 아니라 플라이애시를 바인더 대 비 50% 대체한 시편에 대한 제작 및 성능평가를 함께 수행하여, 전도성 시멘트 복합재료의 압저항 특성 향상 가능성을 탐구하였다. 실 험결과, 플라이애시 대체 바인더의 경우 보다 안정적인 압저항 특성결과가 관찰되었으며, 측정된 데이터의 80%를 이용하여 트랜스 포머 모델을 훈련시키고 나머지 20%를 통해 검증하였다. 해석 결과는 실험적 측정과 대체로 부합하였으며, 평균 절대 오차 및 평균 제 곱근 오차는 각각 0.069~0.074와 0.124~0.132을 나타내었다.

In this study, we successfully grafted chitosan (CS) onto multi-walled carbon nanotubes (MWCNTs) to enhance their properties and potential applications in the biomedical field. FTIR spectroscopy confirmed the successful covalent bonding of CS onto MWCNTs, indicated by the new absorption peak of the amide bond (–CONH–). Thermal analysis showed that the modified MWCNTs (MWCNT-CS) had significant weight loss around 260 °C, suggesting the decomposition of hydroxypropyl chitosan, and confirming its presence in the nanocomposite. SEM images revealed that CS grafting improved the dispersibility of MWCNTs, a property crucial for their use as nanofillers in polymers. Moreover, the micro-tensile bond strength of dentin surface increased with increasing MWCNT-CS concentrations, indicating the potential of MWCNT-CS as a pretreatment for dentin bonding. After simulated aging, the bond strength remained significantly higher for MWCNT-CS groups compared to those without pretreatment. In biocompatibility assessment using the MTT assay, MWCNT-CS showed higher cell viability than MWCNT, suggesting improved biocompatibility after CS modification. The results of this study suggest that CS-modified MWCNTs could be promising materials for applications in dentin bonding, dentin mineralization, bone scaffolding, implants, and drug delivery systems.