Article
Chemistry, Multidisciplinary
Julia Bord, Bjoern Kirchhoff, Matthias Baldofski, Christoph Jung, Timo Jacob
Summary: Density functional theory (DFT) is utilized to investigate the electronic structure of platinum clusters on different graphene substrates. The size and defects of both the clusters and the graphene substrates are examined. The results reveal that larger vacancies lead to stronger binding of Pt clusters, while defect-free graphene shows more exothermic formation energy with increasing cluster size. Oxygen-free graphene supports are crucial for successful attachment of Pt, and cluster stability depends on the number and ratio of Pt-C, Pt-Pt, and Pt-O bonds rather than the cluster geometry.
Article
Physics, Multidisciplinary
Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio
Summary: This study found that the thermal conductivity of carbon nanotubes has a finite limit at macroscopic lengths, due to the mean free path of phonons being several millimeters. The extremely high thermal conductivity at room temperature is determined by quantum effects, and in carbon nanotubes, the divergent nature of thermal conductivity in one-dimensional model systems is suppressed by anharmonic scattering channels.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Xiaoyan Zhang, Tingxian Liu, Aimee Boyle, Azadeh Bahreman, Lei Bao, Qiushi Jing, Honglei Xue, Roxanne Kieltyka, Alexander Kros, Gregory F. Schneider, Wangyang Fu
Summary: This study demonstrates the use of electrolyte gating and ultrahigh-frequency technology to enhance the sensitivity of graphene biosensors. By canceling out ionic screening at ultrahigh frequencies, the biosensors can be directly used in high-salt solutions. By combining electrolyte gating and ultrahigh-frequency reflectometry, the graphene biosensors enable real-time monitoring of biomolecular and cell interactions with superior detection limits.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Heng Zhang, Jin Yong Lee, Hongguang Liu
Summary: Customizing graphene with specific structural or foreign-atom defects can lower the energy barrier for O-3 decomposition, leading to its sustainable conversion to O-2. Nitrogen-doped graphene shows excellent adsorption selectivity and separation of O-3, making it a promising catalyst for O-3 decomposition.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Multidisciplinary
Tomas Lothman, Johann Schmidt, Fariborz Parhizgar, Annica M. Black-Schaffer
Summary: By using atomistic modeling and local electronic interactions, this study investigates twisted bilayer graphene (TBG) and reveals the formation of large moire patterns and flat energy bands that host superconductivity at small twist angles. It also identifies the existence of highly inhomogeneous and nematic superconducting state with both atomic and moire length scale ordering.
COMMUNICATIONS PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Vsevolod I. Razumovskiy, Werner Ecker, David Wimler, Franz Dieter Fischer, Fritz Appel, Svea Mayer, Helmut Clemens
Summary: In this study, the impact of oxygen on thermal point defect formation and associated defect formation eigenstrains in the Ti-rich off-stoichiometric gamma-TiAl phase was investigated. Results suggest that oxygen is strongly bound to vacancies and Ti antisite defects, potentially promoting dislocation pinning within the strain aging temperature regime of TiAl alloys.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Biophysics
Razieh Esfandiarpour, Farideh Badalkhani-Khamseh, Nasser L. Hadipour
Summary: The potential capability of phosphorene nanosheet as a nanocarrier for doxorubicin was investigated using density functional theory and molecular dynamics simulations. The study showed that doxorubicin molecules are adsorbed horizontally onto the surface of phosphorene nanosheet and can diffuse at different temperatures. The nanosheet is capable of carrying a high amount of doxorubicin and the dynamic behavior of the system is not affected by pH variations.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2022)
Article
Chemistry, Physical
Wenjing Yu, Gaofeng Shao
Summary: This study designs defective graphene with two-dimensional planar structure and three-dimensional continuous network structure, and compares their performance in microwave attenuation. Defective graphene with three-dimensional continuous network structure exhibits characteristics of ultra-low filling content and broadband absorption, while defective graphene with two-dimensional planar structure shows good microwave absorption performance at low thickness and low frequency.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Polymer Science
Rajkumar Misra, Francesca Netti, Gil Koren, Yoav Dan, Priyadarshi Chakraborty, Sidney R. Cohen, Linda J. W. Shimon, Roy Beck, Lihi Adler-Abramovich
Summary: Peptide amphiphiles have excellent self-assembly properties and potential applications in various fields. This study investigated the spontaneous self-assembly of an aromatic amphiphilic molecule in aqueous conditions, leading to the formation of a hierarchically-oriented crystalline supramolecular polymer. The findings provide insights into the molecular-level understanding of the self-assembly of peptide amphiphiles and enable the development of new composite hydrogels.
Article
Engineering, Chemical
Farideh Badalkhani-Khamseh, Azadeh Ebrahim-Habibi, Nasser L. Hadipour, Mehrdad Behmanesh
Summary: Acetylation and PEGylation can enhance the properties of PAMAM dendrimers, such as reducing cytotoxicity and improving drug-loading capacity. Molecular dynamics simulations were used to investigate the association of eptifibatide with various PEGylated dendrimers. The results showed that G4-16PEG1000 exhibited the highest loading capacity and can be considered as the most promising carrier for eptifibatide.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
M. A. Torkaman-Asadi, M. A. Kouchakzadeh
Summary: In this article, the fracture characteristics of single-layer graphene sheets are examined, with a focus on the impact of atomistic modeling on the results. Two different models are compared, and it is found that loading patterns and boundary conditions are the main factors causing variations in the results. Additionally, in pre-cracked graphene, the parameters are strongly affected by the initial defect, particularly the crack tip.
INTERNATIONAL JOURNAL OF FRACTURE
(2023)
Article
Chemistry, Multidisciplinary
Kyunglim Pyo, Maria Francisca Matus, Eero Hulkko, Pasi Myllyperkio, Sami Malola, Tatu Kumpulainen, Hannu Hakkinen, Mika Pettersson
Summary: Understanding the dynamics of FRET in fluorophore-functionalized nanomaterials is crucial for their applications in biomedical imaging and optical sensing. This study investigates the structural dynamics of noncovalently bound azadioxotriangulenium dye and gold nanoclusters, revealing their energy transfer mechanism and providing new insights at an atomistic level. Experimental and computational methods were used to resolve distinct subpopulations involved in the energy transfer process, and molecular dynamics simulations explained the observed phenomena. The observed energy transfer rates were in accordance with the well-known 1/R(6) distance dependence for FRET.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Composites
Esmaeil Abdi, Ata Khabaz-Aghdam, Hosein Hasan-nezhad, Bashir Behjat, E. A. S. Marques, Yongming Yang, L. F. M. da Silva
Summary: The study aimed to investigate the impact of nano-additives on joint performance by testing the performance of defective joints bonded with adhesives modified with graphene (G) and graphene oxide (GO). The addition of G and GO improved the Young's modulus and strength of the epoxy adhesive while decreasing its toughness. The dual effect of G and GO on improving the strength of neat epoxy and some SLJs, while reducing the strength of defective SLJs, was discussed with the help of various spectroscopy techniques and scanning electron microscope images.
JOURNAL OF COMPOSITE MATERIALS
(2022)
Article
Mechanics
Zhiliang Cui, Guice Yao, Jin Zhao, Jun Zhang, Dongsheng Wen
Summary: This study investigates reactive molecular dynamics of AO collisions on graphene surfaces under different conditions, revealing that the reactive products and catalytic effects vary with incidence angles and O2 ratios. Understanding the atomistic-scale mechanism of gas effects on surfaces under hypersonic non-equilibrium conditions contributes to the future design and optimization of thermal protection materials.
Article
Chemistry, Multidisciplinary
Yihan Nie, Chengkai Li, Haifei Zhan, Liangzhi Kou, Yuantong Gu
Summary: This study investigates the effects of chain scission and water erosion on the mechanical properties of degraded PCL through molecular dynamics simulation, revealing the influence of nonaffine squared displacements on mechanical performance. In both chain scission and water erosion models, the modulus of PCL is affected by short polymer chains and graphene network, demonstrating the importance of diffusion control in tuning the mechanical properties of degradable implants.
Article
Materials Science, Multidisciplinary
A. T. Matveev, K. L. Firestein, A. S. Konopatsky, I. N. Volkov, D. V. Leybo, A. P. Koskin, A. A. Vedyagin, D. V. Golberg, P. B. Sorokin, D. V. Shtansky
Summary: A new simple and scalable method for synthesizing nanocrystalline Pt-containing hexagonal boron oxynitride (Pt/BN(O)) is proposed. Pt is present only in the form of single atoms (SAs) and clusters at a minimum content of 0.0085 wt%. This sample shows high catalytic activity for CO oxidation with a specific CO2 productivity as high as 176 molCO2/gPt/h at 300 degrees C, and it retains its activity after four cycles.
Article
Chemistry, Physical
Anton S. Konopatsky, Denis V. Leybo, Vladislava V. Kalinina, Igor L. Zilberberg, Liubov Yu. Antipina, Pavel B. Sorokin, Dmitry V. Shtansky
Summary: Through defect engineering and polyol synthesis, silver and MgO nanoparticles supported on defective h-BN support with high catalytic activity were obtained. The enhanced catalytic activity of Ag/MgO/h-BN materials is attributed to the synergistic effect of h-BN surface defects, ultrafine Ag and MgO nanoparticles anchored at the defect edges, and MgO/Ag heterostructures.
Article
Physics, Multidisciplinary
Adilet N. Toksumakov, Georgy A. Ermolaev, Mikhail K. Tatmyshevskiy, Yuri A. Klishin, Aleksandr S. Slavich, Ilya V. Begichev, Dusan Stosic, Dmitry I. Yakubovsky, Dmitry G. Kvashnin, Andrey A. Vyshnevyy, Aleksey V. Arsenin, Valentyn S. Volkov, Davit A. Ghazaryan
Summary: The authors used spatially resolved ellipsometry to engineer the optical absorption of graphene on hexagonal boron nitride substrates, revealing effective solutions for flexible optoelectronics. The graphene/hBN heterostructures are considered as basic building blocks for next-generation optoelectronics due to their record-high electron mobilities. However, the studies of graphene's optical properties are limited to standard substrates, and the determination of hBN's anisotropic dielectric tensor is challenging. In this study, the authors overcame this issue by utilizing imaging spectroscopic ellipsometry, allowing them to retrieve the optical constants of graphene from graphene/hBN heterostructures.
COMMUNICATIONS PHYSICS
(2023)
Article
Physics, Multidisciplinary
D. A. Chernodubov, Yu. V. Bondareva, M. V. Shibalov, A. M. Mumlyakov, V. L. Zhdanov, M. A. Tarkhov, K. I. Maslakov, N. V. Suetin, D. G. Kvashnin, S. A. Evlashin
Summary: Carbon nanowall films with different thicknesses were obtained using chemical deposition in a dc discharge. The thermal conductivity of the resulting structures was measured for the first time using the 3 omega method in the temperature range of 280-310 K. It was found that the thermal conductivity of the nanowalls depends on their thickness, with 1-μm carbon nanowalls having a thermal conductivity of 6.9 W m(-1) K-1. These findings are important for the design of electro-optical devices based on carbon nanowalls.
Article
Physics, Multidisciplinary
A. N. Toksumakov, V. S. Baidyshev, D. G. Kvashnin, Z. I. Popov
Summary: The bilayer compounds of T12 phase carbon allotrope and penta-graphene were investigated using electron density functional theory. Stability of different stacking structures at different temperatures was estimated through phonon spectra and molecular dynamics simulation. The study demonstrated the stability of the two-dimensional planar structure up to 1350 K. It was found that bilayer penta-graphene compounds exhibit energy minima in both van der Waals and covalently bonded states, and the transition between the two stacking orders was analyzed.
Article
Engineering, Chemical
Wenguang Wang, Guanghui Hong, Yanqiu Zhang, Xiaobin Yang, Ningmeng Hu, Jinglan Zhang, Pavel Sorokin, Lu Shao
Summary: A multi-stage selective electrodialysis (S-ED) process with high-performance monovalent cation exchange membranes (MCEMs) was designed to treat simulated penetration water. The mussel-inspired gallic acid/polyethyleneimine assembled membrane (M-GA/ PEI) exhibited better separation performance than commercial membranes. The S-ED processes with M-GA/PEI showed lower energy consumption compared to those with commercial membranes for lithium extraction.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Chao Zhang, Anastasia V. Korovina, Konstantin L. Firestein, Joseph F. S. Fernando, Courtney-Elyce Lewis, Dmitry G. Kvashnin, Dmitri V. Golberg
Summary: The optoelectronic properties of free-standing few-atomic-layer black phosphorus nanoflakes are analyzed using in situ transmission electron microscopy (TEM). The band gap of black phosphorus (BP) is directly related to its thickness and strain, and can be tuned accordingly. Photocurrent measurements under TEM reveal stable response to infrared light and changes in band gap with deformation. Experimental results are further supported by density functional theory (DFT) calculations. These findings provide guidance for engineering the band gap of BP through controlling the number of atomic layers and programmed deformations for future optoelectronic applications.
Article
Chemistry, Physical
Nadezhda A. Nebogatikova, Irina V. Antonova, Anton K. Gutakovskii, Dmitriy V. Smovzh, Vladimir A. Volodin, Pavel B. Sorokin
Summary: In this study, the nanostructuring processes in locally suspended few-layer graphene (FLG) films were investigated by irradiation with high energy ions. The formation of nanostructures in the FLG films as a result of irradiation was revealed, with the formation of nanodiamonds or stacking structures depending on the energy of the irradiating ions. The main novelty of this study lies in the visualization of ion tracks in graphene as diamond or diamond-like rings and the determination of the main condition for diamond formation.
Article
Polymer Science
Julia V. Bondareva, Daniil A. Chernodoubov, Oleg N. Dubinin, Andrey A. Tikhonov, Alexey P. Simonov, Nikolay V. Suetin, Mikhail A. Tarkhov, Zakhar I. Popov, Dmitry G. Kvashnin, Stanislav A. Evlashin, Alexander A. Safonov
Summary: The efficiency of electronic devices increases with advancements in technology, but their miniaturization leads to overheating issues. This paper focuses on the use of polymer-boron nitride composite materials for efficient heat dissipation. 3D printing with digital light processing is utilized to create a model of a composite radiator with different boron nitride fillings. The results show potential applications of these additive manufactured composite materials in modern electronics.
Article
Chemistry, Physical
Alena A. Alekseeva, Dmitry Krasnikov, Grigoriy B. Livshits, Stepan A. Romanov, Zakhar I. Popov, Liubov A. Varlamova, Ekaterina Sukhanova, Andrei S. Klimovich, Pavel B. Sorokin, Serguei Savilov, Albert G. Nasibulin
Summary: We report a simple one-step method to selectively etch metallic single-walled carbon nanotubes (SWCNTs) in the aerosol phase. Our approach involves a tandem of two flow reactors, with the first one producing SWCNTs and the second one eliminating metallic SWCNTs. By modeling the adsorption of the oxidant (N2O) on the SWCNT surface, we found that metallic SWCNTs have lower adsorption energy than semiconducting ones. Using this method, we obtained SWCNT films enriched with semiconducting nanotubes.
Article
Biochemistry & Molecular Biology
Liubov Yu. Antipina, Kristina Yu. Kotyakova, Pavel B. Sorokin
Summary: This research investigates the stability of vitamin B2 (riboflavin) on hexagonal boron nitride (h-BN), both in its pristine state and in the presence of vacancy defects. The study demonstrates the spontaneous physical sorption of riboflavin onto the h-BN surface, facilitated by π-π stacking interactions. The research highlights the significant impact of vacancy defects on the adsorption properties of h-BN and expands our understanding of the interplay between boron nitride defects and riboflavin sorption.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Mikhail Y. Y. Lukianov, Anna A. A. Rubekina, Julia V. V. Bondareva, Andrey V. V. Sybachin, George D. D. Diudbin, Konstantin I. I. Maslakov, Dmitry G. G. Kvashnin, Olga G. G. Klimova-Korsmik, Evgeny A. A. Shirshin, Stanislav A. A. Evlashin
Summary: The extraordinary properties of two-dimensional materials make them attractive for various applications, especially in optics. In this study, the absorption and luminescent properties of MoS2 exfoliated in the presence of sodium cholate were investigated. The use of shear-assisted liquid-phase exfoliation and sodium cholate as a surfactant resulted in the highest quality MoS2 nanosheets. The photoluminescent properties of MoS2 nanosheets showed slight variations with changes in surfactant concentrations. This work is of practical importance for improving the photoluminescent properties of MoS2 through chemical functionalization.
Article
Nanoscience & Nanotechnology
Sunil Kumar, Veronika A. Dmitrieva, Gang Meng, Stanislav A. Evlashin, Ekaterina V. Sukhanova, Dmitry G. Kvashnin, Zakhar I. Popov, Alexander G. Bannov, Fedor S. Fedorov, Albert G. Nasibulin
Summary: We improved the sensitivity of NO2 analyte by adjusting the width ratio of adjacent graphene oxide (GO) and reduced graphene oxide (rGO) layers using GO laser reduction technique. The reduction of GO led to a chemiresistive response to NO2, and an optimum GO/rGO width ratio achieved a chemiresistive response of 18.1% towards 100 ppm of NO2 with a limit of detection of 230 ppb. The enhanced chemiresistive response of GO/rGO sensors to NO2 physisorption was attributed to increased sorption energy and improved charge transfer at the GO/rGO interface area compared to fully reduced GO.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Evgeny V. Emelin, Hak Dong Cho, Vitaly I. Korepanov, Liubov A. Varlamova, Darya O. Klimchuk, Sergey V. Erohin, Konstantin V. Larionov, Deuk Young Kim, Pavel B. Sorokin, Gennady N. Panin
Summary: This study investigates the resistive switching behavior of a composite structure composed of bilayer graphene and 2D diamond nanostructures, and explores the impact of electric field on the nanostructures.
Article
Materials Science, Multidisciplinary
G. M. Li, Z. J. Peng, X. L. Chen, K. H. Ding, P. Sorokin, A. Perumal, J. H. Chen, X. D. Xu
Summary: This study investigates the microstructure and magnetic properties of a sintered magnet with Ce substitutions. The addition of Ce resulted in lattice contraction, with further increase in Ce content leading to a suppression in lattice contraction. The magnets with higher Ce content exhibited the REFe2 phase at the expense of a reduced mass fraction of the REOx phase. The valence state of Ce changed from a mixed state to a trivalent state, and a bi-layer interfacial structure was formed between the RE2Fe14B and the REFe2 phases.
