Article
Engineering, Civil
Xiao-Jun Yao, Yu-Chun Lv, Dong-Sheng Wang
Summary: Accurate identification of modal properties is crucial for structural health monitoring systems. This study proposes a new method for low-energy mode identification by gradually enlarging the relative energy level of low-energy modes. The effectiveness of this method is verified through simulations and experimental data.
Article
Chemistry, Multidisciplinary
Andryj M. Borys, Ewan R. Clark, Paul J. Saines, Antonio Alberola, Jeremy M. Rawson
Summary: A series of substituted 1,2,4-benzothiadiazine 1-chlorides have been synthesized by treating N-arylamidines in neat thionyl chloride, with the S(iv) 1-chlorides easily reduced to persistent benzothiadiazinyl radicals characterized by EPR spectroscopy and cyclic voltammetry. Crystallographic studies on isolated radicals show dimerization via pancake bonding in the solid-state, resulting in spin-pairing and net diamagnetism.
Article
Multidisciplinary Sciences
Roxana-Alina One, Helene Bea, Sever Mican, Marius Joldos, Pedro Brandao Veiga, Bernard Dieny, Liliana D. Buda-Prejbeanu, Coriolan Tiusan
Summary: The study thoroughly analyzes the impact of VCMA on the magnetization dynamics of nanostructures with out-of-plane magnetic anisotropy using a macrospin approach, providing predictive sets of parameters for optimum switching experiments and setting a lower limit for pulse duration. An interesting switching regime independent of voltage pulse duration for magnetization control by VCMA with enhanced versatility was identified.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Mechanical
D. S. Ryabov, G. M. Chechin, E. K. Naumov, Yu. V. Bebikhov, E. A. Korznikova, S. V. Dmitriev
Summary: This paper analyzes all possible one-component delocalized nonlinear vibrational modes (DNVMs) in a square lattice. The DNVMs are obtained solely based on the symmetry of the lattice, thus existing regardless of the particle interactions. The interactions between nearest and next nearest neighbors are described using the beta-FPUT potential. Frequency, kinetic and potential energies of each DNVM are described as functions of amplitude. The paper also presents mechanical stresses caused by DNVMs and the effect of DNVMs on the lattice's stiffness constants. DNVMs with higher vibration frequencies have a stronger impact on the lattice's mechanical properties. Analytical analysis of DNVMs is provided. It is discovered that two out of the sixteen one-component DNVMs can have frequencies above the phonon band across their entire amplitude range. These DNVMs can be used to construct discrete breathers by applying localizing functions. The modulational instability of these two DNVMs leads to the formation of chaotic DBs. The presented results contribute to a better understanding of the nonlinear dynamics of a square lattice by analyzing the properties of a class of delocalized exact solutions and demonstrating their connection with discrete breathers.
NONLINEAR DYNAMICS
(2023)
Review
Chemistry, Multidisciplinary
Matteo Monai, Marianna Gambino, Sippakorn Wannakao, Bert M. Weckhuysen
Summary: An emerging technology in the chemical industry, the conversion of propane directly into a mixture of propylene, ethylene, and butenes offers new possibilities for plastics production. Combining traditional propane dehydrogenation (PDH) and propylene metathesis into a single step presents both new research challenges and promising applications in the field.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Philip Hindenberg, Frank Rominger, Carlos Romero-Nieto
Summary: A synthetic protocol replacing carbon atoms with dissymmetric phosphorus atoms in pi-systems led to the creation of new fused phosphapyrene derivatives with improved properties. These phosphapyrenes exhibited strong intermolecular interactions in the solid state, high quantum yields photoluminescence in the visible region, and the ability to control the 3D arrangement of molecules. These findings suggest the potential for constructing higher-order, chiral 3D architectures from larger phosphorus-containing pi-systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Hunter La Force, Elfi Kraka
Summary: We investigated the bonding characteristics of 18 Ruthenium(II) polypyridyl complexes with the general formula [Ru(tpy)(L)-(Guo)]+, consisting of a tridentate 2,2′:6′,2″-terpyridine ligand (tpy) and various bidentate ancillary ligands L, which can form monofunctional adducts with guanine derivatives such as guanosine (Guo). The basis of our work is inspired by the research conducted by Simovic et al. (2019). These complexes are believed to covalently bond with guanine at the N7 position. This study highlights the significance of our local mode analysis in characterizing the strength of chemical interactions for both experimentalists and theoreticians.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Xiaokai Zhang, Jiangtao Sun, Jinhai Hu, Peng Suo, Xingbin Liu, Ronghua Xie, Bing Cai, Liang Sun, Tao Wang, Chenwei Wang, Lijun Xu
Summary: Due to long-term exploitation of oil wells, high water-cut oil-water two-phase flow has become common in offshore oil fields. This study analyzes and compares two cross correlation flowmeters, the transverse excitation mode flowmeter and the axial excitation mode flowmeter, for this type of flow. The resolutions and sensitivities of the sensors are compared theoretically, numerically, and experimentally to demonstrate their ability to detect oil bubbles in water. The results show that the transverse excitation mode flowmeter has higher resolution and sensitivity than the axial excitation mode flowmeter.
IEEE SENSORS JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Mohd Nazish, Christina M. Legendre, Samir Kumar Sarkar, Jana Luecken, Daniel J. Goffitzer, Martin Diefenbach, Brigitte Schwederski, Regine Herbst-Irmer, Dietmar Stalke, Max C. Holthausen, Wolfgang Kaim, Herbert W. Roesky
Summary: A facile and selective one-pot synthetic route to silicon-boron radicals was reported, resulting in the isolation of two silicon-boron radical species with spin density on silicon and boron atoms. These radicals exhibited extraordinary stability to high temperatures and air conditions, and were fully characterized using various analytical techniques.
INORGANIC CHEMISTRY
(2021)
Article
Engineering, Electrical & Electronic
Gabriele Ceccato, Juan Luis Cano, Angel Mediavilla, Luca Perregrini
Summary: This study presents a new simple circular waveguide component that can simulate the modes generated by tracking systems in the laboratory, avoiding some drawbacks of traditional techniques. Through the design and model analysis of the step-waveguide structure, successful control of the excitation coefficient of high-order modes is achieved.
IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES
(2021)
Article
Mathematics, Applied
S. A. Shcherbinin, K. A. Krylova, G. M. Chechin, E. G. Soboleva, S. Dmitriev
Summary: Nonlinear lattices can support delocalized nonlinear vibrational modes (DNVMs) that are exact solutions to the dynamical equations of motion regardless of the lattice point interaction type and amplitude. By considering the space symmetry group of the fcc lattice, all one-component DNVMs can be derived and used to assess the accuracy of interatomic potentials through ab initio and molecular dynamics simulations. The presented family of exact solutions can estimate the accuracy of interatomic potentials for fcc metals at large displacements of atoms.
COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION
(2022)
Article
Mathematics, Interdisciplinary Applications
Zhenyang Chen, Fangqi Chen, Dan Wang, Liangqiang Zhou
Summary: This study investigates two tapping modes in the Atomic Force Microscope (AFM) model using the concept of slow-fast dynamics with Lennard-Jones force and slow-fast base motion. By predicting the harmonic responses of the fast sub-system (FSS) and analyzing the distribution and stability of these responses, it is found that the contact and non-contact modes are dominated by cycle manifolds. The introduction of slow excitation leads to the observation of regular and irregular cycle-cycle type mixed mode oscillations (MMOs) and two tapping modes, namely the slow tapping mode and the compound of contact/snap tapping mode.
CHAOS SOLITONS & FRACTALS
(2021)
Article
Computer Science, Artificial Intelligence
Hamidreza Eivazi, Soledad Le Clainche, Sergio Hoyas, Ricardo Vinuesa
Summary: Modal-decomposition techniques are important for capturing dominant flow features. This research proposes a deep probabilistic-neural-network architecture for learning non-linear modes from turbulent-flow data. The method extracts non-linear modes and encourages the learning of independent latent variables. By constraining the shape of the latent space, a set of parsimonious modes can be extracted for high-quality flow reconstruction.
EXPERT SYSTEMS WITH APPLICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Claudio M. Nunes, Srinivas Doddipatla, Goncalo F. Loureiro, Jose P. L. Roque, Nelson A. M. Pereira, Teresa M. V. D. Pinho e Melo, Rui Fausto
Summary: This study presents the discovery of two isomeric benzazirines exhibiting differential tunneling-driven and vibrationally-induced reactivity under different conditions, providing significant insights into the nature of heavy-atom tunneling and vibrational excitation chemistry.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Green & Sustainable Science & Technology
Verena Maria Stockhammer, Sarah Pfoser, Karin Markvica, Juergen Zajicek, Matthias Prandtstetter
Summary: Many scientific theories assume rational behavior in decision making, but previous research suggests the existence of behavioral biases in freight transport. A systematic literature review and empirical study confirm the presence of biases such as the principle of least effort, status quo bias, zero-risk bias, and availability bias. To mitigate the negative impact of biases, various motivational, cognitive, and technological debiasing strategies are proposed.
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)