Shifts in Valence States in Bimetallic MXenes Revealed by Electron Energy-Loss Spectroscopy (EELS)

MXenes are an emergent class of two-dimensional materials with a very wide spectrum of promising applications. The synthesis of multiple MXenes, specifically solid-solution MXenes, allows fine tuning of their properties, expands their range of applications, and leads to enhanced performance. The functionality of solid-solution MXenes is closely related to the valence state of their constituents: transition metals, oxygen, carbon, and nitrogen. However, the impact of changes in the oxidation state of elements in MXenes is not well understood. In this work, three interrelated solid-solution MXene systems (Ti2-yNbyCTx, Nb2-yVyCTx, and Ti2-yVyCTx) were investigated with scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy (EELS) to determine the localized valence states of metals at the nanoscale. The analysis demonstrates changes in the electronic configuration of V upon modification of the overall composition and within individual MXene flakes. These shifts of oxidation state can explain the nonlinear optical and electronic features of solid-solution MXenes. Vanadium appears to be particularly sensitive to modification of the valence state, while titanium maintains the same oxidation state in Ti-Nb and Ti-V MXenes, regardless of stoichiometry. The study also explains Nb's influential role in the previously observed electronic properties in the Nb-V and Nb-Ti systems.

An ab-initio study of electronic and optical properties of RhXO3 (X = Ga, Ag) perovskites

The ab-initio computations were performed to study the electronic and optoelectronic properties of RhXO3 (X = Ga, Ag) using WIEN2k code. The RhGaO3 has band gap of 2.29 eV, and the behavior of RhAgO3 metallic. The sub-TDOS of the studied materials revealed that rhodium and oxygen atoms have significant contributions in the valence band and conduction band formation of both materials. The silver cation is responsible for the reasonable peaks appearing at the Fermi level of RhAgO3, which demonstrated the conducting nature of RhAgO3. The dielectric functions, optical conductivity, energy loss function, absorption coefficient, refractive index, extinction coefficient, and reflectivity are computed for these materials to understand the optical behavior of the studied materials. The analysis of optical properties ensure the RhGaO3 is a promising material for optoelectronics while RhAgO3 has metallic nature.

Evolution of the shape of fission fragment energy spectrum with absorber thickness in two different media and effective charge correction

The energy loss behavior of fission fragments (FFs) from [Formula: see text]Cf(sf) in thin Mylar [Formula: see text] and Aluminium absorber foils has been revisited. The aim is to investigate the observed change in the well-known asymmetric energy of spontaneous fission of [Formula: see text]Cf as the fragments pass through increasingly thick absorber foils. Two different types of absorbers have been used: one elemental and the other an organic compound. The stopping powers have been determined as a function of energy for three fragment mass groups with average masses having [Formula: see text], 141.8, 125.8 corresponding to light, heavy and symmetric fragments of [Formula: see text]Cf. The energy loss data have been compared with the predictions of SRIM 2013 code. The best representations of the data have been achieved using the effective Z correction term in the stopping power relation from the classical Bohr theory. Using the effective charge ([Formula: see text]) in the stopping power relation in the classical Bohr theory best describes the stopping power data. Spectrum shape parameters, subsequently, have been extracted from the energy spectra of FFs for different foil thicknesses. The effective charge ([Formula: see text]) correction term determined from the stopping power data is then used in the simulation for the absorber thickness dependence of the shape parameters of the energy spectrum. The present simulation results are compared with the TRIM prediction. The trends of the absorber thickness dependence of the spectrum shape parameters, for both Mylar and Aluminium, are well reproduced with the present simulation.

Power management of variable capacitors in electrical grid systems according to the criterion of mini-mum energy loss

The aim is to manage the transmitted reactive power in electrical grids using variable capacitor batteries according to the criterion of minimum energy loss under different annual reactive load schedules and different numbers of variable capacitor sections. The main theoretical relations were obtained by the methods of mathematical modelling and integral calculus using the theory of optimal control. The influence of the power and number of sections in a capacitor battery on energy losses in the grid was estimated using computational experiments. Dependencies for energy losses in a capacitor battery, as well as for reducing energy losses in the grid, were obtained. These expressions are valid for linearized load schedules. It is shown that the dependences of energy losses in a capacitor battery and the reduction of losses in the grid on the section power have inflection points and pass through a maximum. The presence of inflection points is associated with a change in the number of capacitor sections operating throughout the year. The presence of a maximum is explained by the fact that, with an increase in the power of the capacitor battery, its operating time decreases under the complete number of variable sections. It is established that the batteries of static capacitors with two variable sections can reduce energy losses when transmitting reactive power by over 90%. For three- and four-section static capacitors, the loss reduction is close to 100%. The reduction in energy losses increases when approaching maximal levels of annual reactive load. Energy losses in electrical grid systems can be reduced by capacitor batteries with no more than three or four variable sections. In most cases, this can be achieved by two-section capacitor batteries.

Spatiotemporal modeling of water inrush spreading in mine roadway networks

Water inrush accidents seriously threaten underground mining production, so the accurate prediction of the spreading process of water inrush is essential for the formulation of water-inrush-control plans and rescue schemes. This paper proposes a spatiotemporal model based on pipe-flow theory to simulate the spreading process of water inrush in mine roadway networks. The energy-loss term is added to this model to improve the simulation accuracy in bifurcated roadways, and pumps and water-blocking equipment are considered in controlling the spreading process of water inrush. Through experimental case studies, the simulation results and the function of the energy-loss term are verified. A sensitivity analysis is then carried out to assess the impact of the model parameters. The results show that the model outputs are most sensitive to the roadway length, cross-section width, and energy-loss coefficient. The model exhibited maximal sensitivity to the geometric parameters compared with the hydraulic parameters. Furthermore, the spreading process of a real water inrush in a coal mine in North China is simulated, and the water-inrush-control measures are evaluated. The overall results indicate that the proposed spatiotemporal model accurately predicts the spreading process of water inrush and is thus applicable to large-scale mine roadway networks.

Collision site effect on the radiation dynamics of cytosine induced by proton

By combing the time-dependent density functional calculations for electrons with molecular dynamics simulations for ions (TDDFT-MD) nonadiabatically in real time, we investigate the microscopic mechanism of collisions between cytosine and low-energy protons with incident energy ranging from 150 eV to 1000 eV. To explore the effects of the collision site and the proton incident energy on irradiation processes of cytosine, two collision sites are specially considered, which are N and O both acting as the proton receptors when forming hydrogen bonds with guanine. Not only the energy loss and the scattering angle of the projectile, but also the electronic and ionic degrees of freedom of the target are identified. It is found that the energy loss of proton increases linearly with the increase of the incident energy in both situations, which are 14.2% and 21.1% of the incident energy respectively. However, the scattering angles show different behaviors in these two situations when the incident kinetic energy increases. When proton collides with O, the scattering angle of proton is larger and the energy lost is more, while proton captures less electrons from O. The calculated fragment mass distribution shows the high counts of the fragment mass of 1, implying the production of H+ fragment ion from cytosine even for proton with the incident energy lower than keV. Furthermore, the calculated results show that N on cytosine is easier to be combined with low-energy protons to form NH bonds than O.

The Energy and Exergy Analysis of the Reactor Unit of Boric Acid Production Process with ChemCAD Simulation

Energy and exergy analysis of systems are of great importance to enhance the energy and exergy efficiency of industrial production facilities. With the energy and exergy analyses performed, the energy dependency of the production facilities and their energy consumption can be reduced, the price of the product can decrease, and the profit margin can increase. Additionally, it is ensured that the energy produced based on fossil fuels is used in a controlled way. In the present study, the analysis of energy and exergy has been performed for the production reactor unit of the Boric Acid from Colemanite. The first law of thermodynamics and ChemCAD simulation program was used for energy analysis calculations, and the calculations of exergy analysis were carried out by using the second law of thermodynamics. The total energy loss of the reactor unit and the calculated energy loss per 100 kcal input steam were calculated as 110880 kcal/h and 3.724%, and the losses of total exergy in the reactor units and the losses of exergy calculated per 100 kcal input steam were calculated as 225058.86 kcal/h and 30.095%, respectively. Exergy efficiency for the reactor unit has been determined as 3.3 %. Some suggestions were given for the reactor units of boric acid production plants to minimize system losses.