Article
Materials Science, Multidisciplinary
Yaomin Li, Bin Zhang
Summary: The dynamic response behavior of SWCNT bundles, which can undergo various structural transitions under different pressures and shock velocities, is investigated using molecular dynamics simulations. The results show that the bundles undergo radial deformation, structural transformation, and liquefaction under different pressure and shock velocity conditions.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Liu Qian, Qian Shao, Yue Yu, Weiming Liu, Shanshan Wang, Enlai Gao, Jin Zhang
Summary: By utilizing a floating solid catalyst chemical vapor deposition system, the challenge of achieving high-density and high-purity semiconducting single-walled carbon nanotube arrays has been overcome. This approach allows for the growth of carbon nanotubes with high density and high purity, showing great potential for future applications in carbon nanotube electronics.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
R. M. Rudenko, O. O. Voitsihovska, V. N. Poroshin
Summary: The paper presents the results of a study on radiation defects in single-walled carbon nanotube (SWCNT) bundles at low temperatures. The experiment combined 1 MeV electron irradiation and electrical conductivity measurements to investigate the influence of stable and unstable radiation defects on the electrical properties of SWCNTs. It was found that the 2D Mott variable range hopping conduction regime exhibits resistance to electron irradiation.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Mathematics, Interdisciplinary Applications
Zhen Wang, Weipeng Hu
Summary: This paper investigates the resonance behavior of carbon nanotube sensors under various perturbations, exploring the dynamic stability and complex behavior of nonlinear systems in nanotube devices. Theoretical analysis and numerical simulations are used to verify the research results.
CHAOS SOLITONS & FRACTALS
(2021)
Article
Chemistry, Physical
Byeonghwa Goh, Joonmyung Choi
Summary: The microscopic structural changes of coiled multi-walled carbon nanotube (MWCNT) yarns during mechanical deformation are investigated using a multiscale constitutive model. Molecular dynamics simulations reveal that the nanotube diameter significantly affects the nonlinear mechanical behavior. The multiscale modeling predicts the stress and interstitial area change for each nanotube based on its diameter and position distribution in the microstructure.
Article
Chemistry, Physical
Chenmaya Xia, Daqi Zhang, Henan Li, Sheng Li, Haoming Liu, Li Ding, Xiyan Liu, Min Lyu, Ruoming Li, Juan Yang, Yan Li
Summary: SWNTs can be used to construct reusable SERS substrates with single molecule sensitivity and preservation of intrinsic properties, utilizing polyhedral gold nanocrystals to create effective hot spots. Using SWNTs to build SERS substrates may become a powerful strategy in various single molecule studies.
Article
Chemistry, Physical
Hanqing Wei, Haifei Zhan, Yanjie Wang, Yizhuo Gu, Shaokai Wang, Zuoguang Zhang, Min Li
Summary: The mechanical properties of carbon nanotube (CNT) bundles are influenced by their stacking morphology, with bundles containing zigzag DWNTs exhibiting higher Young's modulus but lower yielding strength. Initial off-axial angle perturbations in constituent DWNTs can lead to misalignments that degrade the bundle structures' yielding strength and yielding strain. The impacts of stacking morphology on the overall tensile properties of DWNT bundles can be quantitatively predicted using an elastic column approximation for each DWNT.
Review
Chemistry, Multidisciplinary
Marianna V. V. Kharlamova, Christian Kramberger
Summary: This paper explores the growth mechanism, structure, growth processes, growth kinetics, and optical, vibronic and electronic properties of metallocene-filled single-walled carbon nanotubes (SWCNTs). The procedures used to fill the nanotubes are described. The doping effects on metallicity-mixed and sorted SWCNTs filled with metallocenes are investigated through various spectroscopy techniques. The modification of the electronic properties of filled SWCNTs and the applications of metallocene-filled SWCNTs in various fields are discussed.
Review
Chemistry, Multidisciplinary
Jianping Zou, Qing Zhang
Summary: Single-walled carbon nanotubes (SWCNTs) are considered a promising electronic material for the future of electronics, with sub-10 nm SWCNT-field effect transistors (FETs) outperforming Si-based FETs. Recent advances in SWCNT electronics focus on fundamental electronic structures, carrier transport mechanisms, and metal/SWCNT contact properties, highlighting subthreshold switching properties for low-power device operations. Challenges and prospects for future SWCNT-based electronics include material preparation, device fabrication, and large-scale ICs integration.
Article
Biochemistry & Molecular Biology
Matthew M. Noor, Alinne L. R. Santana-Pereira, Mark R. Liles, Virginia A. Davis
Summary: Researchers are interested in whether nanomaterials with outstanding mechanical or electrical properties also possess antibacterial properties. The study showed that the purported antibacterial activity of SWNTs may only be effective against bacteria that are sensitized by the dispersant.
Article
Materials Science, Multidisciplinary
Karolina Z. Milowska, Maciej Krzywiecki, Mike C. Payne, Dawid Janas
Summary: Carbon nanomaterials such as graphene and carbon nanotubes have attracted significant interest due to their extraordinary properties, with the potential to play a key role in future applications. The sensitivity of carbon nanostructures to chemical stimuli allows for enhanced charge propagation capabilities, as seen in the impact of bromine addition on the electrical and thermoelectric properties of single-walled carbon nanotube films. Experimental results show a two orders of magnitude enhancement in thermoelectric capabilities through sonication-assisted introduction of Br2 into the SWCNT network, with computational analyses revealing the dopant's influence on electronic and charge transport properties.
MATERIALS & DESIGN
(2022)
Article
Chemistry, Physical
Ya Feng, Yuta Sato, Taiki Inoue, Ming Liu, Shohei Chiashi, Rong Xiang, Kazu Suenaga, Shigeo Maruyama
Summary: After self-bundling, the thermal conductivity of the carbon nanotube is significantly reduced, and the center temperature of the suspended nanotube increases, showing the effect of bundling on thermal conductivity.
Article
Chemistry, Physical
Javier A. B. Ramirez, Dmitry Krasnikov, Vladimir V. Gubarev, Ilya Novikov, Vladislav A. Kondrashov, Andrei Starkov, Mikhail S. Krivokorytov, Vyacheslav V. Medvedev, Yuriy G. Gladush, Albert G. Nasibulin
Summary: We propose a facile, cost-efficient, environmentally friendly, and scalable process to renew single-walled carbon nanotube membranes serving as extreme ultraviolet (EUV) protective pellicles. The method involves high-temperature treatment of the membrane to clean it without damaging the carbon nanotube structure, opening up possibilities for multiple membrane renovations.
Article
Nanoscience & Nanotechnology
Bryon W. Larson, Kira A. Thurman, Hyun Suk Kang, Andrew J. Ferguson, Jeffrey L. Blackburn, Mark Steger
Summary: The study shows dramatic changes in SWCNT sidewall defects when optically pumped in ambient conditions, leading to rapid decay in absorption and emission properties. Encapsulation or exciton quenching is an effective route for stabilizing against photodegradation.
ACS APPLIED NANO MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Sophia Zanoni, Brennan P. Watts, Kevin Tvrdy
Summary: Despite the commercial availability of many different hydrogel formulations, the effective gel-based purification of single-walled carbon nanotubes (SWNT) remains exclusive to Sephacryl S-200. In this study, various commercially available gels and custom-synthesized gels were investigated for their ability to purify SWNT, with findings showing that different gels exhibit unique SWNT chiral selectivity and physiochemical properties. Superose 6 was found to adsorb more SWNT than Sephacryl S-200 and exhibit a unique preference for specific SWNT chiralities, providing insights into the rational design of gels for SWNT purification.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Energy & Fuels
Houman B. Rokni, Ashutosh Gupta, Joshua D. Moore, Mark A. McHugh, Babatunde A. Bamgbade, Manolis Gavaises
Article
Energy & Fuels
Houman B. Rokni, Joshua D. Moore, Ashutosh Gupta, Mark A. McHugh, Manolis Gavaises
Article
Chemistry, Multidisciplinary
Kaihang Shi, Erik E. Santiso, Keith E. Gubbins
Article
Materials Science, Multidisciplinary
Monika Jazdzewska, Malgorzata Sliwinska-Bartkowiak, Kamila Domin, Dorota M. Chudoba, Anatoly I. Beskrovnyi, Dimitr S. Neov, Keith E. Gubbins
BULLETIN OF MATERIALS SCIENCE
(2019)
Article
Energy & Fuels
Houman B. Rokni, Joshua D. Moore, Ashutosh Gupta, Mark A. McHugh, Rajendar R. Mallepally, Manolis Gavaises
Article
Thermodynamics
Aaron J. Rowane, Vikrant Mahesh Babu, Houman B. Rokni, Joshua D. Moore, Manolis Gavaises, Michael Wensing, Ashutosh Gupta, Mark A. McHugh
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2019)
Article
Chemistry, Multidisciplinary
Kaihang Shi, Erik E. Santiso, Keith E. Gubbins
Article
Chemistry, Physical
James P. Ewen, Carlos Ayestaran Latorre, Chiara Gattinoni, Arash Khajeh, Joshua D. Moore, Joseph E. Remias, Ashlie Martini, Daniele Dini
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Kaihang Shi, Yifan Shen, Erik E. Santiso, Keith E. Gubbins
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Multidisciplinary
Chongzhi Qiao, Xiaochen Yu, Xianyu Song, Teng Zhao, Xiaofei Xu, Shuangliang Zhao, Keith E. Gubbins
Article
Energy & Fuels
Houman B. Rokni, Joshua D. Moore, Manolis Gavaises
Summary: The study developed entropy-scaling based pseudo-component techniques to predict viscosity and thermal conductivity of hydrocarbon mixtures, achieving high accuracy for mixtures without branched compounds but lower accuracy for mixtures containing iso-alkanes. By fitting empirical correlations for model parameters, accurate predictions can be made without the need for experimental reference data, improving predictions to within 5% and 2% average MAPD for viscosity and thermal conductivity, respectively, relative to experimental data.
Article
Chemistry, Physical
P. Montero de Hijes, K. Shi, E. G. Noya, E. E. Santiso, K. E. Gubbins, E. Sanz, C. Vega
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Kaihang Shi, Erik E. Santiso, Keith E. Gubbins
Summary: The estimation of a microscopic pressure tensor for an adsorbed thin film on a planar surface is challenging, but defining a coarse-grained tangential pressure can yield unique results. This method has potential applications in porous materials and can help understand pressure enhancement in strongly wetting systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Biographical-Item
Chemistry, Physical
Martin Schoen, Robert Evans, Keith E. Gubbins, Juergen P. Rabe, Matthias Thommes, George Jackson
Article
Chemistry, Physical
Kaihang Shi, Edward R. Smith, Erik E. Santiso, Keith E. Gubbins
Summary: This paper reviews methods for calculating the microscopic pressure tensor and establishes connections between different pressure forms for equilibrium and nonequilibrium systems. It also points out challenges in the field, including historical controversies over the definition of the microscopic pressure tensor, difficulties with many-body and long-range potentials, insufficient software and computational tools, and a lack of experimental routes to probe the pressure tensor at the nanoscale. Possible future directions are suggested.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
