HfSe2 monolayer stability tuning by strain and charge doping

Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe₂ monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe₂ monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.     

Engineering nanostructures of CuO-based photocatalysts for water treatment: Current progress and future challenges

Nowadays, increasing extortions regarding environmental problems and energy scarcity have stuck the development and endurance of human society. The issue of inorganic and organic pollutants that exist in water from agricultural, domestic, and industrial activities has directed the development of advanced technologies to address the challenges of water scarcity efficiently. To solve this major issue, various scientists and researchers are looking for novel and effective technologies that can efficiently remove pollutants from wastewater. Nanoscale metal oxide materials have been proposed due to their distinctive size, physical and chemical properties along with promising applications. Cupric Oxide (CuO) is one of the most commonly used benchmark photocatalysts in photodegradation owing to the fact that they are cost-effective, non-toxic, and more efficient in absorption across a significant fraction of solar spectrum. In this review, we have summarized synthetic strategies of CuO fabrication, modification methods with applications for water treatment purposes. Moreover, an elaborative discussion on feasible strategies includes; binary and ternary heterojunction formation, Z-scheme based photocatalytic system, incorporation of rare earth/transition metal ions as dopants, and carbonaceous materials serving as a support system. The mechanistic insight inferring photo-induced charge separation and transfer, the functional reactive radical species involved in a photocatalytic reaction, have been successfully featured and examined. Finally, a conclusive remark regarding current studies and unresolved challenges related to CuO are put forth for future perspectives.     

Spectroscopic and quantum-chemical study of molecular interactions of iso-quinolinium ylids in polar solutions

Abstract

Three iso-quinolinium ylids are studied by visible electron absorption spectroscopy from the point of view of their interactions with solvent molecules. The quantum mechanical calculations with Spartan 14 Program and solvatochromism of the intramolecular charge transfer visible absorption band of the studied molecules emphasized the prevalence of universal orientation-induction interactions in aprotic solvents and additionally the presence of hydrogen bond between the ylid molecules and the hydroxyl groups of the solvent molecules. The contribution of each type of interactions in the studied solutions is finally established by a multilinear regression applied to solvatochromic data.     

Active Intermediates in Copper Nitrite Reductase Reactions Probed by a Cryotrapping‐Electron Paramagnetic Resonance Approach

Redox active metalloenzymes catalyse a range of biochemical processes essential for life. However, due to their complex reaction mechanisms, and often, their poor optical signals, detailed mechanistic understandings of them are limited. Here, we develop a cryoreduction approach coupled to electron paramagnetic resonance measurements to study electron transfer between the copper centers in the copper nitrite reductase (CuNiR) family of enzymes. Unlike alternative methods used to study electron transfer reactions, the cryoreduction approach presented here allows observation of the redox state of both metal centers, a direct read‐out of electron transfer, determines the presence of the substrate/product in the active site and shows the importance of protein motion in inter‐copper electron transfer catalyzed by CuNiRs. Cryoreduction‐EPR is broadly applicable for the study of electron transfer in other redox enzymes and paves the way to explore transient states in multiple redox‐center containing proteins (homo and hetero metal ions).     

Numerical approach for the evolution of spin-boson systems and its application to the Buck–Sukumar model

We study the evolution properties of spin-boson systems by a systematic numerical iteration approach, which performs well in the whole coupling regime. This approach evaluates a set of coefficients in the formal expression of the time-dependent Schr?dinger equation by expanding the initial state in Fock space. This set of coefficients is unique for the spin-boson Hamiltonian studied, allowing one to calculate the time evolution from different initial states. To complement our numerical calculations, we apply the method to the Buck–Sukumar model. We find that when the ground-state energy of the model is unbounded and no ground state exists in a certain parameter space, the time evolution of the physical quantities is naturally unstable.     

Single top partner production in the tZ channel at eγ collision in the littlest Higgs model with T-parity

Introducing the top partner is a common way to cancel the largest quadratically divergent contribution to the Higgs mass induced by the top quark. In this work, we study single top partner production in the tZ channel at eγ collision in the littlest Higgs model with T-parity(LHT). Since it is well known that polarized beams can enhance the cross section, we analyze the signal via polarized electron beams,and photon beams. we have selected two decay modes for comparison, based on the leptonic or the hadronic decays of the W and Z from the top partner. We then construct a detailed detector simulation, and choose a set of cuts to enhance signal significance. For mode A(B), the capacity for exclusion in this process at s~(1/2)=3TeV is comparable to the current experimental limits with L=1000(500) fb~(-1). If the integrated luminosity can be increased to 3000 fb~(-1), the top partner mass+mTcan be excluded up to 1350(1440) GeV at 2σ level. We also considered the initial state radiation effect, and find that this effect reduces the excluding ability of the eγ collision on the the top partner mass by approximately 10 GeV. Moreover, the ability to exclude the LHT parameter space at eγ collision complements the existing research.     

Theory of particle transport phenomena during fatigue and time-dependent fracture of materials based on mesoscale dynamics and their practical applications

In this work, the mesoscale mechanics of metals, which links their microscopic physics and macroscopic mechanics, was established. For practical applications, the laws for quantitatively predicting life of cycle and time-dependent fracture behavior such as fatigue, hydrogen embrittlement, and high-temperature creep were derived using particle transport phenomena theories such as dislocation group dynamics, hydrogen diffusion, and vacancy diffusion. Furthermore, these concepts were also applied for estimating the degree of viscoelastic deterioration of blood vessel walls, which is dominated by a time-dependent mechanism, and for the diagnosis of aneurysm accompanied by the viscoelastic deterioration of the blood vessel wall. In these theories, new mechanical indexes were derived as dominant factors for predicting the life of fatigue crack growth and the time-dependent fracture of notched specimens of materials such as hydrogen embrittlement and high-temperature creep. Furthermore, as an example of a practical application, these theories were applied to estimate the degree of viscoelastic deterioration and chaotic motions of blood vessel walls, which are closely related to blood vessel diseases such as atherosclerosis and aneurysm. Moreover, new indexes to diagnose them were also proposed for clinical applications.     

Soliton and other solutions to the (1+2)-dimensional chiral nonlinear Schrödinger equation

The (1+2)-dimensional chiral nonlinear Schrödinger equation (2D-CNLSE) as a nonlinear evolution equation is considered and studied in a detailed manner. To this end, a complex transform is firstly adopted to arrive at the real and imaginary parts of the model, and then, the modified Jacobi elliptic expansion method is formally utilized to derive soliton and other solutions of the 2D-CNLSE. The exact solutions presented in this paper can be classified as topological and nontopological solitons as well as Jacobi elliptic function solutions.