Article
Chemistry, Physical
Grzegorz Ziolkowski, Dariusz Chrobak, Grazyna Chelkowska, Ondrej Zivotsky, Artur Chrobak
Summary: The paper discusses Monte Carlo magnetic simulations for fractal-like nano and mesoscopic grains, showing that the size effects depend on the chosen value of magnetic anisotropy. For fractals with ultra-high coercivity, decreasing their size leads to deterioration of coercivity, especially for high surface to volume ratio, while soft magnetic fractals exhibit the opposite effect with the appearance of coercive field and significantly higher energy product than conventional rare earths' free permanent magnets.
Article
Chemistry, Inorganic & Nuclear
T. Sahdane, R. Masrour
Summary: In this study, the magnetocaloric properties of different spin models on a specific structure have been investigated using Monte Carlo simulations. The results include analyses of magnetization, magnetic susceptibility, thermal properties, magnetic spin transitions, and entropy changes.
Article
Biochemistry & Molecular Biology
Karim Affes, Yogendra Singh, Kamel Boukheddaden
Summary: This study examines the effect of random metal dilution on the thermal and structural properties of a spin-crossover single crystal. The research finds that at low dilution rates, the transition is of the first order, but increasing the concentration of dopants results in a decrease in cooperativity and gradual transformations. The study also observes significant changes in the organization of spin states during thermal transition, with a transition from single-domain nucleation to multi-droplet nucleation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Construction & Building Technology
Tulio Honorio, Maroua Maaroufi, Sirine Al Dandachli, Alexandra Bourdot
Summary: The study examines the sorption response of ettringite and metaettringite through molecular simulations and experimental results to understand their structural changes and phase transition processes. Details of the metaettringite structure are revealed for the first time at low relative humidity. The simulations show that the conversion of metaettringite into ettringite exhibits reversibility, while the large volume changes associated with ettringite desorption are not captured in the direct simulations in the osmotic ensemble.
CEMENT AND CONCRETE RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Pengfei Tian, Adrien Lemaire, Fabien Senechal, Olivier Habrylo, Viviane Antonietti, Pascal Sonnet, Valerie Lefebvre, Frederikke Isa Marin, Robert B. Best, Jerome Pelloux, Davide Mercadante
Summary: Efficiently designing functional proteins with higher thermal stability is still challenging, especially for highly diverse sequence variants. However, optimizing sequence design based on evolutionary fitness can help improve protein stability. In this study, we used a generative evolution fitness model to design artificial sequences for a proteinaceous inhibitor of pectin methylesterase enzymes. The majority of the designs were functional, and some even showed improved thermal stability. This method has the potential to expand the sequence space of functional proteins with valuable traits for industrial applications and scientific research.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Jan Kessler, Francesco Calcavecchia, Thomas D. Kuehne
Summary: Inspired by the universal approximation theorem and the widespread adoption of artificial neural network techniques, feed-forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many-body systems. The accuracy of the trial wave functions was demonstrated by studying an exactly solvable model system of two trapped interacting particles and the hydrogen dimer. The whole many-body wave function can be represented by a neural network for simple model systems, while the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Physics, Applied
Z. Fadil, Chaitany Jayprakash Raorane, R. El Fdil, A. Mhirech, B. Kabouchi, L. Bahmad, Steve Karam, Seong-Cheol Kim
Summary: This paper investigates the magnetic and magnetocaloric properties of a mixed Graphullerene-like nanostructure, using the Blume-Capel model and Monte Carlo computations. The study examines different spin configurations and analyzes the magnetic phase transitions, as well as evaluates the structure's suitability for magnetic refrigeration.
MODERN PHYSICS LETTERS B
(2023)
Article
Automation & Control Systems
Marco Augusto Vasquez-Beltran, Bayu Jayawardhana, Reynier F. Peletier
Summary: In this work, we studied a class of Duhem hysteresis operators that can exhibit butterfly loops. We first investigated the consistency property of such operators, which corresponds to the existence of an attractive periodic solution under a periodic input signal. We then studied the two defining functions of the Duhem operator to allow corresponding periodic solutions to have a butterfly input-output phase plot. Several examples were presented where Duhem butterfly hysteresis operators were constructed using two zero-level set curves that satisfy certain mild conditions.
IEEE TRANSACTIONS ON AUTOMATIC CONTROL
(2023)
Article
Materials Science, Multidisciplinary
Sicong He, Xinran Zhou, Dan Mordehai, Jaime Marian
Summary: The refractory multi-element alloys (RMEA) with body-centered cubic (bcc) structure have attracted much attention as potential high-temperature materials. Recent research on Nb-Mo-Ta-W alloys suggests that the role of edge dislocations, caused by atomic-level chemical fluctuations, plays a key role in their remarkable strength above 1000℃. This study proposes a strengthening mechanism based on thermal super-jogs in edge dislocations, which act as strong obstacles to dislocation motion, and explains the strength plateau observed in these alloys.
Article
Chemistry, Physical
Artur Chrobak
Summary: This paper discusses spring-exchange magnetic systems that consist of magnetically soft and hard phases. It consists of two parts: a review of hard magnetic materials, focusing on ultra-high coercive compounds and selected spring-exchange systems; and a theoretical discussion based on Monte Carlo micromagnetic simulations on the possible enhancement of the hard magnetic properties of systems with magnetically soft, high, and ultra-high coercive phases. The analyzed systems show potential for improving the |BH|(max) parameter, bridging the gap between conventional and Nd-based permanent magnets. The simulations also indicate the advantages and limitations of spring-exchange composites, which could reduce the need for rare earth elements in permanent magnet applications.
Article
Materials Science, Multidisciplinary
Sanae Zriouel
Summary: Our recent research focuses on the Zigzag FeO2 nanoribbons defected by the removal of oxygen atoms, exploring the impact of oxygen vacancies on dielectric and hysteretic behaviors. The study reveals the presence of second order phase transition and Q-type behavior, with the role of ribbon's edge, positions, and number of removed atoms carefully examined. Additionally, both single and square hysteresis loops are observed regardless of the number of oxygen vacancies in the system.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Instruments & Instrumentation
Cyprian Mieszczynski, Przemyslaw Jozwik, Kazimierz Skrobas, Kamila Stefanska-Skrobas, Renata Ratajczak, Jacek Jagielski, Frederico Garrido, Edyta Wyszkowska, Alexander Azarov, Katharina Lorenz, Eduardo Alves
Summary: In this work, the unique capability of the new version of the McChasy code (called McChasy2) to simulate experimental energy spectra delivered by Rutherford Backscattering Spectrometry in channeling direction (RBS/C) using large atomic structures (ca. 108 atoms) is presented. The focus is on the simulations of extended structural defects (edge dislocations and loops) formed inside nickel-based single-crystal alloys, which are widely studied and promising materials for high-temperature applications.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
(2023)
Article
Materials Science, Multidisciplinary
T. Sahdane, S. Mtougui, F. Goumrhar, N. Mamouni, E. Salmani, H. Ez-Zahraouy, A. Benyoussef, O. Mounkachi
Summary: This paper investigates the magnetic properties of phosphorene-like nanostructure using Metropolis Monte Carlo simulations. It analyzes the magnetic phase states, magnetizations, and critical temperature of the compound under various parameters such as exchange coupling interactions, temperature, external magnetic field, and crystal fields, and presents magnetic hysteresis cycles under different conditions.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Multidisciplinary Sciences
N. Gao, Z. W. Yao, G. H. Lu, H. Q. Deng, F. Gao
Summary: The study found a new diffusion mechanism for <100> interstitial dislocation loops in BCC iron using self-adaptive accelerated molecular dynamics, which represents a significant step towards understanding the mechanical behavior and microstructure evolution of the material.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Bishnu R. Dahal, Andrew Grizzle, Christopher D'Angelo, Vincent Lamberti, Pawan Tyagi
Summary: Molecular spintronics devices (MSDs) harness molecules' quantum state and configurable attributes for application in computer devices. They have potential applications in memory devices, quantum computers, and solar cell technologies. However, the field faces challenges in creating robust magnetic molecule connections and improving theoretical design.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Physics, Multidisciplinary
Chuang Wu, Wei Zheng, Nan Si, Chunmei Li, Yanli Zhang, Wei Jiang
Summary: In this study, full-Heusler compounds Cr2-xFexMnSi were systematically investigated for their electronic structures, magnetic, and elastic properties using density functional theory calculations. The alloys exhibit excellent half-metallic properties, with the half-metallic band gap increasing as the number of Fe atoms increases. Magnetism originates from the spin contribution of Cr, Fe, and Mn orbital electrons and strong hybridization between them.
Article
Nanoscience & Nanotechnology
Jin-Qiu Hu, Ye Zhu, Nan Si, Na Zhang, Wei Jiang, An-Bang Guo
Summary: Adsorption and doping were found to affect the magnetic properties of bilayer graphene, with the antiferromagnetic exchange coupling significantly influencing quantum fluctuations in the system.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Jing Meng, Dan Li, Libao Zhang, Weichun Gao, Kaituo Huang, Cong Geng, Yinyan Guan, Hao Ming, Wei Jiang, Jiyan Liang
Summary: Ti/SnO2-Sb-Ni electrode prepared by sol-gel method exhibits excellent electrocatalytic performance in the removal of NOR, achieving complete removal under certain conditions and also showing good TOC removal efficiency.
Article
Materials Science, Multidisciplinary
Nan Si, Yan-Li Zhang, Wei Jiang
Summary: The magnetic and thermodynamic properties of a monolayer graphdiyne-like system described by an Ising model were investigated using effective-field theory with correlations. Compensatory behavior in magnetization, as well as two peaks in susceptibility and specific heat curves, were observed within typical parameter ranges with ferrimagnetic exchange couplings. The effects of anisotropies were discussed and phase diagrams were obtained for the monolayer graphdiyne-like system.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Multidisciplinary
Xiao-Chen Na, Nan Si, Feng-Ge Zhang, Wei Jiang
Summary: Using an effective field theory with correlations, the magnetic properties of an octahedral chain described by a mixed spin Ising model were investigated. Unique phenomena were observed, such as multiple hysteresis loops, saturation magnetization, and reverse flip of the magnetization plateaus. These findings are important for further understanding the magnetic properties of one-dimensional systems and could have potential applications in spin device design.
Article
Physics, Multidisciplinary
Xin Su, Nan Si, Wei Jiang, Wei-Chun Gao, Feng-Ge Zhang
Summary: A bilayer nano-stanene-like structure with Ruderman-Kittel-Kasuya-Yoshida (RKKY) coupling described by the Ising model is proposed. The study uses effective-field theory with correlations to investigate the magnetic and thermodynamic properties. It is found that the exchange coupling, longitudinal magnetic field, number of non-magnetic layers, and anisotropies significantly influence the magnetization, specific heat, and internal energy. Different saturation magnetizations are observed on the magnetization curve. The variation in the system blocking temperature is also studied. These results provide theoretical guidance for the magnetic investigation of nanomaterials with RKKY coupling.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Nan Si, Yin-Yan Guan, Wei-Chun Gao, An-Bang Guo, Yan-Li Zhang, Wei Jiang
Summary: Phase diagrams and temperature dependences of magnetizations in a coronene-like lattice are studied using the effective-field theory with correlations. The spin-3/2 and 2 atoms in the superlattice with double-layer Ising model are considered, including transverse field and anisotropy. Novel features such as compensation and reentrant behaviors in ferrimagnetic properties are found in such systems.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Physics, Condensed Matter
Nan Si, Zhao-Ming Lu, Ji-Yan Liang, Jing Meng, Feng-Ge Zhang, Wei Jiang
Summary: This paper investigates the magnetic characteristics of two sizes of surface-decorated nanoclusters based on effective field theory with correlations. Magnetic phenomena and reentrant behavior in the phase diagram are observed.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Wei Jiang, Xinxin Zhu, Renzhi Huang, Shu Zhao, Xinming Fan, Min Ling, Chengdu Liang, Liguang Wang
Summary: This study investigates the correlation between electrode microstructure and electrochemical behaviors through different electrode designs. It reveals a positive correlation between particle size and mass fraction in electrode design. Well interconnected active particles and solid electrolytes construct highly percolated ionic/electronic transfer networks, which determine the overall electrochemical properties.
ADVANCED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Ye Zhu, Chang-Chang Li, Nan Si, Na Zhang, Wei Jiang, An-Bang Guo
Summary: In this study, the spin wave spectra of a graphene-like magnetic film with six sublattices were calculated using spin wave theory and the Green's function method. The effects of exchange coupling, anisotropy, and spin quantum number on the energy gap and resonance frequency of the system were investigated, revealing a method to adjust them.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Kai-Le Shi, Wei Jiang, Nan Si
Summary: Unique magnetic behavior of a Kagome-like nanoparticle with a ferromagnetic exchange coupling described by the mixed-spin (5/2, 3/2) Ising model was studied using effective-field theory with correlations. The magnetization, specific heat, and magnetization plateaus were found to be influenced by exchange coupling, transverse magnetic field, and anisotropies. The magnetization reversal was observed as magnetization plateaus on the magnetization curves. Magnetic susceptibility and specific heat curves showed interesting two-peak behavior due to the influence of various parameters. Possible cases of depressed saturation magnetization in the Kagome-like nanoparticle were also examined.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Physics, Multidisciplinary
Jin-Qiu Hu, Yi-Bin Jiang, Wei Jiang
Summary: The mixed spin-5/2 and spin-1 Ising model is introduced to describe two trimer-decorated graphene-like nanoparticles. The magnetic behaviors of these models are studied using an effective field theory incorporating correlations. Several distinct features are observed when considering typical parameters, such as simultaneous transverse magnetic field and anisotropy. The stability of magnetizations is determined by the principle of lowest energy, while the compensation and multiple phase temperatures for magnetization curves depend on various physical parameters. Finally, the dynamic magnetic behavior of the system under periodically oscillating magnetic field is reported.
Article
Physics, Multidisciplinary
Xue-Jiao Wang, Wei Jiang
Summary: The phase diagram and magnetization of a two-dimensional Lieb-like lattice consisting of magnetic atoms with mixed spins were investigated. The study revealed compensation points, reentrant behavior, and depressed saturation magnetization within typical parameters. Additionally, the influence of periodically oscillating magnetic field on the dynamic order parameters of the lattice was discussed. These findings are important for understanding the static and dynamic magnetic properties of two-dimensional materials.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Chao-Fan Wang, Wei-Chun Gao, Wei Jiang
Summary: In this study, the physical properties of the double-layer graphyne-like structure were investigated using effective-field theory with correlations. The system exhibited multiple types of magnetization curves and compensation temperatures, and the influence of a periodically oscillating magnetic field on the system's magnetization was discussed.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Kai-Le Shi, Xing-Wei Quan, Wei Jiang
Summary: The hysteresis and thermodynamic properties of a bilayer graphene-like ring with edge decorated by a ferrimagnetic mixed-spin Ising model were studied using effective-field theory. The results showed the significant influence of anisotropy, magnetic field, and exchange coupling on hysteresis behaviors and magnetic quantities.
