Article
Nanoscience & Nanotechnology
Zhengfang Wang, Zijian Wu, Najla AlMasoud, Ling Weng, Taghrid S. Alomar, Zeinhom M. El-Bahy, Mingpeng He, Changjie Yang, Mingqi Sun, Priyanka Wasnik, Handong Li, Hassan Algadi, Sri Hari Kumar Annamareddy, Deepak Sridhar
Summary: Establishing a synergistic thermal conductivity network with multi-walled carbon nanotubes (MWCNT) and alumina (Al2O3) and a continuous hexagonal boron nitride (h-BN) thermal conductivity network significantly improved the thermal conductivity (lambda) of the composite. The composite, with MWCNT content of 0.5 wt%, Al2O3 content of 0.5 wt%, and h-BN content of 30 wt%, achieved a lambda of 3.36 W/mK. Additionally, the composite exhibited good insulation properties, with a conductivity value of only 3.21 x 10(-9) S/cm at an h-BN content of 30 wt% and MWCNT content of 0.5 wt%. This composite has potential applications in electronic packaging.
ADVANCED COMPOSITES AND HYBRID MATERIALS
(2023)
Article
Engineering, Aerospace
Adrian Nixon, John Knapman, Dennis H. Wright
Summary: This paper reviews the progress in manufacturing materials for the space elevator tether, focusing on carbon nanotubes and graphene as the main candidates. The study highlights the importance of these new materials and their manufacturing methods, and the feasibility study conducted by NASA in 2003 concluded that the space elevator could be built in the near future. The paper discusses the current state of the art in manufacturing these materials and their potential for becoming high-quality industrial products.
Article
Chemistry, Multidisciplinary
Huan Lin, Jinbo Xu, Fuhua Shen, Lijun Zhang, Shen Xu, Hua Dong, Siyi Luo
Summary: This study documents the effect of annealing on the thermal conductivity of nanotube film and carbon nanotube fiber. The results show that the thermal diffusivity of CNTB1 increases gradually during annealing, while the TCR of CNTB2 changes. Additionally, both CNTB2 and CNTF have significantly higher thermal diffusivity than the lower one, CNTB1.
Article
Chemistry, Multidisciplinary
Emmanuel Picheau, Anthony Impellizzeri, Dmitry Rybkovskiy, Maxime Bayle, Jean-Yves Mevellec, Ferdinand Hof, Hassan Saadaoui, Laure Noe, Abraao Cefas Torres Dias, Jean-Luc Duvail, Marc Monthioux, Bernard Humbert, Pascal Puech, Christopher P. Ewels, Alain Penicaue
Summary: Above a critical diameter, carbon nanotubes collapse into flattened forms, leading to unique Raman spectra changes. The presence of edge cavities and curvature changes near the edges activate a D band despite overall continuity in the structure. The differing perspectives of chemists and physicists on defects in carbon structures may lead to confusion for researchers in nanotechnologies.
Article
Chemistry, Multidisciplinary
Xingxing Jiang, Kang Liu, Qiang Li, Min Liu, Minghui Yang, Xiang Chen
Summary: The study focused on the peroxidase-like activity of B-doped core-shell Fe@BC nanozymes, finding that the BCO2 site has a lower activation energy barrier, with a positive correlation between density and activity. The enzyme-like and positively charged properties of the core-shell Fe@BC help improve the production and utilization of OH for efficiently killing bacteria.
CHEMICAL COMMUNICATIONS
(2021)
Article
Physics, Applied
Victor I. Kleshch, Vitali Porshyn, Pavel Serbun, Anton S. Orekhov, Rinat R. Ismagilov, Dirk Luetzenkirchen-Hecht, Alexander N. Obraztsov
Summary: Surface graphitization of needlelike diamond nanotips can be achieved by Joule heating, resulting in well-ordered graphene layers and better emission currents, making them promising for various applications.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Jeongsu Kim, Yuhyeon Oh, Junghyun Shin, Myungjae Yang, Narae Shin, Shashank Shekhar, Seunghun Hong
Summary: This study demonstrates the nanoscale mapping of carrier mobilities in carbon nanotube networks, revealing variations in charge transport behaviors depending on network structures. By using scanning noise microscopy, the spatial distribution of localized charge transport properties such as mobilities and charge trap densities are successfully mapped, and the correlations between mobility/conductivity and charge trap density are analyzed to determine charge transport mechanisms. This research is of great significance for both fundamental research and practical device applications.
Article
Materials Science, Composites
Jianzheng Cui, Fanlin Zeng, Bin Yuan
Summary: The reinforcing effect of carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) on the interfacial characteristics and tensile behaviors of natural rubber (NR) composites were investigated using molecular dynamics simulations. Results showed that the incorporation of BNNTs achieved higher improvements in interfacial frictional force and shear strength compared to CNTs. Additionally, both CNTs and BNNTs significantly increased the mechanical properties of the NR composites.
POLYMER COMPOSITES
(2022)
Article
Energy & Fuels
Fatma Nur Tuzluca Yesilbag, Yasar Ozkan Yesilbag, Ahmad Huseyin, Ahmed Jalal Salih Salih, Mehmet Ertugrul
Summary: Optimizing interlayer spacing of 2D MXene is important for synthesizing 3D composite electrodes for energy storage. In this study, flexible and conductive MXene/BCN nanotube composite film electrodes were prepared, with a specific capacitance of 678 F g-1 and excellent cycle stability. The composite electrodes made of 2D MXene and 1D BCN nanotubes open up a new avenue for energy storage materials.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Byeonghwa Goh, Keon Jung Kim, Eun Sung Kim, Shi Hyeong Kim, Joonmyung Choi
Summary: This study investigated the use of smaller-diameter multi-walled carbon nanotubes in energy harvesters to enhance performance, revealing a correlation between decreased MWCNT diameter and improved energy harvesting capabilities. Molecular dynamics simulations were conducted to elucidate the mechanisms behind the increase in electrical double layer capacitance (EDLC) and open circuit voltage (OCV) in twistron energy harvesters, providing insights into the relationship between MWCNT diameter reduction and the density of interstitial spaces, laying the foundation for the development of twistron harvesters with significantly improved energy harvesting performance.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Bojie Jiang, Feixiang Zhang, Yueyang Wang, Xinlian Xue, Jinlei Shi, Xingju Zhao, Lili Zhang, Rui Pang, Xiaoyan Ren, Shunfang Li, Zhenyu Zhang
Summary: The suppression of clustering of single-atom catalysts during chemical reactions has been a challenge in heterogeneous catalysis. In this study, a different design principle was established using first-principles approaches, where single-atom catalytic centers are dynamically sandwiched between a porous g-C3N4/MoS2 heterobilayer. The results showed that many transition metals can be stabilized as dispersive single atoms within the porous centers. The single atoms were found to migrate out of their sandwiched positions during O2 activation and CO oxidation, and successfully return home after the reaction is completed. These findings have implications for the development of high-performance single-atom catalysts on two-dimensional porous materials.
Article
Multidisciplinary Sciences
Jae-Won Jang
Summary: The study directly measured the inside curvature of BS-MWCNTs using SPM, finding discontinuous graphene layers on their compartment structures. The direction of the inside curvature was determined through frictional force analysis and lateral force microscopy, confirming the growth direction of BS-MWCNTs. This demonstrates the potential of SPM as a cost-effective and user-friendly method for structural characterization of nanomaterials.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Satoru Konabe
Summary: This study investigates the exciton effect on the shift current in single-walled boron-nitride nanotubes using effective mass theory combined with the Bethe-Salpeter equation. The findings indicate that the shift current is enhanced by the exciton effect compared to free electron-hole pairs, and that the direction of the shift current is determined by the chiral index of the nanotube even in the presence of excitons. A simple explanation is provided on why the chiral index determines the direction of the shift current from a bond structure viewpoint via the Rice-Mele model.
Article
Chemistry, Multidisciplinary
Yangchao Lu, Jige Chen
Summary: The paper utilizes an electric field to create an artificial water channel by molecular dynamics simulations, facilitating the diffusion process of water molecules between two disjoint nanotubes and achieving a significant enhancement of diffusion coefficients.
Article
Chemistry, Physical
Dong Young Kim, Ji Hoon Kim, Mochen Li, Suguru Noda, Jungpil Kim, Kwang-Seok Kim, Keun Soo Kim, Cheol-Min Yang
Summary: The controllable pore structures of single-walled and few-walled carbon nanotubes synthesized via fluidized-bed chemical vapor deposition were investigated. It was found that controlling the diameter distribution and alignment degree of the carbon nanotubes can fabricate CNT networks with controllable pore structures, which can lead to high specific surface areas and pore volumes. Additional treatments such as sonication and mixed acid treatment can further increase the specific surface areas of the CNTs, showing potential for developing cost-effective CNT-based structures for applications such as high-performance energy storage materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Marco Esters, Andriy Smolyanyuk, Corey Oses, David Hicks, Simon Divilov, Hagen Eckert, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: Disordered materials are of great interest in high-temperature applications due to their enhanced properties compared to ordered materials. However, calculating the thermophysical properties of disordered compounds, such as thermal expansion, is challenging and hinders computational screenings. In this work, a new method called QH-POCC is introduced, which leverages the local tile-expansion of disorder to calculate the thermomechanical properties of disordered systems in the quasi-harmonic approximation. The methodology is validated using two systems and demonstrates promising results for studying the thermomechanical properties of disordered materials.
Article
Materials Science, Multidisciplinary
Corey Oses, Marco Esters, David Hicks, Simon Divilov, Hagen Eckert, Rico Friedrich, Michael J. Mehl, Andriy Smolyanyuk, Xiomara Campilongo, Axel van de Walle, Jan Schroers, A. Gilad Kusne, Ichiro Takeuchi, Eva Zurek, Marco Buongiorno Nardelli, Marco Fornari, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo
Summary: The realization of novel technological opportunities in computational and autonomous materials design requires efficient frameworks. aflow++ has provided interconnected algorithms and workflows to address this challenge for more than two decades. This article presents an overview of the software and its functionalities, highlighting key focus areas such as structural, electronic, thermodynamic, and thermomechanical properties, as well as complex material modeling. The software prioritizes interoperability, consistency of results, and validation schemes for high-throughput data generation, contributing to the development of reliable materials databases.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Review
Chemistry, Physical
Jinbo Pang, Songang Peng, Chongyang Hou, Xiao Wang, Ting Wang, Yu Cao, Weijia Zhou, Ding Sun, Kai Wang, Mark H. Ruemmeli, Gianaurelio Cuniberti, Hong Liu
Summary: In this review, the applications of MXene in sensors and actuators are discussed. MXene-based films, membranes, and composites are used to simulate the five primary human senses and stimulate muscles. MXene is utilized in image sensors, gas sensors, chemical biosensors, acoustic devices, and tactile sensors for electronic skin, as well as in MXene-based actuators. The future opportunities for MXene research in artificial intelligence and humanoid robots are also presented.
Article
Nanoscience & Nanotechnology
Anna Kulis-Kapuscinska, Monika Kwoka, Michal Adam Borysiewicz, Tomasz Wojciechowski, Nadia Licciardello, Massimo Sgarzi, Gianaurelio Cuniberti
Summary: The photocatalytic degradation of methylene blue (MB) in wastewater using ZnO nanostructured porous thin films was studied. The SEM analysis revealed the presence of a coral reef structure on the surface of the ZnO thin films, which increased in size after the photocatalytic experiments. The XPS analysis showed slight non-stoichiometry and the presence of carboxyl and carbonyl functional groups after the photodegradation of MB.
Article
Physics, Applied
Shirong Huang, Alexander Croy, Antonie Louise Bierling, Vyacheslav Khavrus, Luis Antonio Panes-Ruiz, Arezoo Dianat, Bergoi Ibarlucea, Gianaurelio Cuniberti
Summary: Olfaction is an ancient sensory system that provides detailed information about the environment. Artificial olfaction aims to mimic the biological sense of smell and digitize it. In this study, machine learning-enabled graphene-based electronic olfaction sensors were developed and their olfactory performance towards VOCs was assessed. The sensors exhibited high performance in odor detection, discrimination, and identification, and showed similar response patterns to individual odors in binary odor mixtures.
APPLIED PHYSICS REVIEWS
(2023)
Article
Chemistry, Physical
Mohammad Khazaei, Soungmin Bae, Rasoul Khaledialidusti, Ahmad Ranjbar, Hannu-Pekka Komsa, Somayeh Khazaei, Mohammad Bagheri, Vei Wang, Yasuhide Mochizuki, Mitsuaki Kawamura, Gianaurelio Cuniberti, S. Mehdi Vaez Allaei, Kaoru Ohno, Hideo Hosono, Hannes Raebiger
Summary: MAX phases are layered non-van der Waals materials composed of stacking hexagonal layers of transition metal (M), a group III-VI element(A), and carbon or nitrogen (X). Through high-throughput calculations, 761 dynamically stable MAX phases have been identified, with 466 structures potentially synthesizable. To discover new structural phases, 361 MAX systems with dynamical instabilities were investigated, leading to the discovery of novel superlattices by reconstructing the triangular lattice of A-atoms into 0D-clusters, quasi-1D-chains, or creating 2D Haeckelite or Kagome-like lattices. This work introduces a new approach to discovering novel MAX phases from conventional structures without element alloying.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Alvaro Rodriguez Mendez, Arezoo Dianat, Leonardo Medrano Sandonas, Rafael Gutierrez, Gianaurelio Cuniberti
Summary: In this study, the electronic properties of phosphorene monolayers functionalized with hydroxyl and cysteine molecules were investigated using spin-polarized density-functional theory. It was found that functionalization not only induced electronic states within the semiconducting gap, but also resulted in local magnetism. The ferro- or anti-ferromagnetic ground states could be obtained depending on molecular coverage, lattice direction, and molecular chirality. Functionalized phosphorene monolayers were proposed as bipolar magnetic semiconductors based on the obtained spin-dependent band structures. The electronic parameters used to characterize bipolar magnetic semiconductors became increasingly distinct with increasing surface coverage, suggesting a possible route for designing such materials via targeted molecular functionalization.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Chemistry, Analytical
Alexandra Parichenko, Shirong Huang, Jinbo Pang, Bergoi Ibarlucea, Gianaurelio Cuniberti
Summary: Inspired by biological noses, e-noses imitate them by using gas sensor arrays to detect and identify surrounding gases and volatile compounds. Two-dimensional materials have shown remarkable sensitivity at room temperature, addressing energy efficiency and sensitivity issues. This review highlights advancements in the development of e-noses, including transduction mechanisms and deposition methods for two-dimensional materials. Artificial intelligence tools are discussed for smart data analysis to overcome selectivity limitations.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Alexandra Parichenko, Wonyeong Choi, Seonghwan Shin, Marlena Schlecht, Rafael Gutierrez, Teuku Fawzul Akbar, Carsten Werner, Jeong-Soo Lee, Bergoi Ibarlucea, Gianaurelio Cuniberti
Summary: The COVID-19 outbreak has driven advancements in biosensor technology, particularly in the use of nanostructured field-effect transistors for virus detection. However, these biosensors have been limited in their ability to analyze biofluids with high ionic strength. To address this challenge, a solution involving surface modification of FETs with a hydrogel loaded with antibodies against the SARS-CoV-2 spike protein is presented. This approach effectively increases the effective Debye length, preserving sensitivity in biofluids.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Florian M. Arnold, Alireza Ghasemifard, Agnieszka Kuc, Jens Kunstmann, Thomas Heine
Summary: Manipulating the twist angle between layers has a significant impact on the properties of layered two-dimensional crystals. In this study, the characteristics of twisted bilayer MoS2 were monitored as a function of the twist angle. Different structural regimes were identified, each with specific structural and electronic properties. The results showed the emergence of extended stacking domains, soliton networks, and superlattices, which contribute to exciting electronic effects.
Article
Multidisciplinary Sciences
Suchetana Sarkar, Kwan Ho Au-Yeung, Tim Kuehne, Albrecht Waentig, Dmitry A. Ryndyk, Thomas Heine, Gianaurelio Cuniberti, Xinliang Feng, Francesca Moresco
Summary: We investigated a prochiral thiophene-based molecule that self-assembles on the Au(111) surface forming islands with different domains using low temperature scanning tunneling microscopy. Two different conformations of the single molecule were observed in the domains, depending on the rotation of bromothiophene groups. By applying voltage pulses from the tip, single molecules could be switched between the two conformations. Scanning tunneling spectroscopy revealed that electronic resonances were mainly localized at the same positions in both conformations. Density-functional theory calculations supported the experimental findings. Moreover, we found that on Ag(111), only one configuration was present and the switching effect was suppressed.
SCIENTIFIC REPORTS
(2023)
Article
Computer Science, Artificial Intelligence
Wenqi Wang, Run Wang, Lina Wang, Zhibo Wang, Aoshuang Ye
Summary: Deep neural networks have achieved remarkable success in various tasks, but they are vulnerable to adversarial examples in both image and text domains. Adversarial examples in the text domain can evade DNN-based text analyzers and pose threats to the spread of disinformation. This paper comprehensively surveys the existing studies on adversarial techniques for generating adversarial texts and the corresponding defense methods, aiming to inspire future research in developing robust DNN-based text analyzers against known and unknown adversarial techniques.
IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING
(2023)
Article
Materials Science, Multidisciplinary
Andrei Mitrofanov, Yonder Berencen, Elaheh Sadrollahi, Regine Boldt, David Bodesheim, Hendrik Weiske, Fabian Paulus, Jochen Geck, Gianaurelio Cuniberti, Agnieszka Kuc, Brigitte Voit
Summary: We investigated the structures and properties of a series of low-dimensional hybrid organic-inorganic perovskites based on naphthalene ammonium cations, 2,6-diaminonaphthalene (2,6-DAN), 1-aminonaphthalene (1-AN), and 2-aminonaphthalene (2-AN). These materials exhibit edge- or face-sharing 1D chain structures. Compared to the 2D counterpart containing isomeric 1,5-diaminonaphthalene (1,5-DAN), the 1D hybrid materials exhibit broadband light emission arising from the self-trapped excitons (STEs) owing to their highly distorted structure. This work expands the library of low-dimensional hybrid perovskites and opens new possibilities for obtaining broadband-light-emitting materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Jiao Wang, Nadia Licciardello, Massimo Sgarzi, Gianaurelio Cuniberti
Summary: In this study, multifunctional nanocomposites were used to remove a mixture of pollutants from water. The nanocomposites demonstrated both adsorption capacity and photodegradation activity towards different pollutants, such as dyes and antibiotics. The order of addition did not affect the removal efficiency, indicating the versatility of the nanocomposites.
NANOSCALE ADVANCES
(2023)
Proceedings Paper
Computer Science, Artificial Intelligence
Luis Antonio Panes-Ruiz, Shirong Huang, Leif Riemenschneider, Alexander Croy, Bergoi Ibarlucea, Gianaurelio Cuniberti
Summary: Breath analysis is an emerging diagnostic technique that requires highly sensitive and selective detection methods. Surface functionalization with gold nanoparticles and machine learning algorithms are two important approaches that can improve the performance and analytical efficiency of gas sensors.
ADVANCES IN SYSTEM-INTEGRATED INTELLIGENCE, SYSINT 2022
(2023)