State Energy Research Articles

PDM-Coulombic effects of non-inertial cosmic string on a Klein-Gordon oscillator

This paper addresses the problem of a three-dimensional Klein-Gordon oscillator with position-dependent mass in a non-inertial cosmic string background. We provide solutions to this problem and analyze the eigensolutions, considering the influence of non-inertial effects and the presence of position-dependent mass (PDM) on the eigenvalues. Expressions are obtained for the bound state energies and wave functions.

The importance of A-site cation chemistry in superionic halide solid electrolytes.

Halide solid electrolytes do not currently display ionic conductivities suitable for high-power all-solid-state batteries. We explore the model system A2ZrCl6 (A = Li, Na, Cu, Ag) to understand the fundamental role that A-site chemistry plays on fast ion transport. Having synthesised the previously unknown Ag2ZrCl6 we reveal high room temperature ionic conductivities in Cu2ZrCl6 and Ag2ZrCl6 of 1×10-2 and 4×10-3 S cm-1, respectively. We introduce the concept that there are inherent limits to ionic conductivity in solids, where the energy and number of transition states play pivotal roles. Transport that involves multiple coordination changes along the pathway suffer from an intrinsic minimum activation energy. At certain lattice sizes, the energies of different coordinations can become equivalent, leading to lower barriers when a pathway involves a single coordination change. Our models provide a deeper understanding into the optimisation and design criteria for halide superionic conductors.

DFT-based investigation of polyetherketoneketone materials for surface modification for dental implants.

Polyetherketoneketone (PEKK) is a high-performance thermoplastic polymer with unique structural and mechanical properties that make it a promising candidate for surface modification of dental implants. This study was conducted to investigate the feasibility of PEKK for this purpose using the Cambridge Serial Total Energy Package (CASTEP) code based on density functional theory (DFT). This study examined the ground state energy, structural properties, thermodynamic behavior, cohesive energy, refractive index, stress analysis, mechanical properties, and anisotropic behavior of PEKK. This study found that PEKK has a complex crystal structure with an orthorhombic unit cell shape, triclinic lattice type, and a centered structure. It also has a 2D layered structure owing to the presence of carbonyl groups, which provides a large surface area for interaction with biological tissues. Thermodynamic analysis showed that PEKK exhibited bond elongation and structural changes at 380°C, indicating thermal degradation. The cohesive energy of PEKK was calculated to be -440eV, indicating its stability and structural integrity. PEKK has a complex refractive index, with real and imaginary components that affect its optical properties. Stress analysis showed that PEKK is resistant to shear deformation and has high hydrostatic stress, which contributes to its stability and biocompatibility. The mechanical properties of PEKK, including its high stiffness, resistance to volume change under pressure, and ability to accommodate natural movements, make it suitable for surface modification of dental implants.

Noninvasive Readout of the Kinetic Inductance of Superconducting Nanostructures.

The energy landscape of multiply connected superconducting structures is ruled by fluxoid quantization due to the implied single-valuedness of the complex wave function. The transitions and interaction between these energy states, each defined by a specific phase winding number, are governed by classical and/or quantum phase slips. Understanding these events requires the ability to probe, noninvasively, the state of the ring. Here, we employ a niobium resonator to examine the superconducting properties of an aluminum loop. By applying a magnetic field, adjusting temperature, and altering the loop's dimensions via focused ion beam milling, we correlate resonance frequency shifts with changes in the loop's kinetic inductance. This parameter is an indicator of the superconducting condensate's state, facilitating the detection of phase slips in nanodevices and providing insights into their dynamics. Our method presents a proof-of-principle spectroscopic technique with promising potential for investigating Cooper pair density in inductively coupled superconducting nanostructures.

Yu-Shiba-Rusinov States in s-Wave Kagome Superconductors: Self-Consistent Bogoliubov-de Gennes Calculations.

Significant research has recently been conducted into the Yu-Shiba-Rusinov (YSR) states in kagome superconductors through theoretical modeling and experimental investigations. However, additional efforts are still needed to further understand the local superconductivity near magnetic impurities in the kagome lattice and clarify how relevant quantities depend on the interaction strength, J, between such impurities and electrons. In this study, we explore a self-consistent numerical solution of the Bogoliubov-de Gennes equations for an s-wave superconducting Kagome model with a single classical magnetic impurity. Our study reveals that with increasing J, the local pair potential is systematically depressed in the vicinity of the impurity, similar to previous results obtained for the square and triangular lattices. Moreover, when J is further increased, the system undergoes a first-order phase transition with the appearance of stable and metastable states, reflecting the presence of the hysteresis loop in the pertinent quantities. As a consequence of this transition, the minimal energy of the stable YSR state is nonzero at any J, contrary to the expectations based on the assumption of a constant pair potential. A distinctive feature of the kagome lattice is that characteristics of the first-order transition are very sensitive to the position of the chemical potential within the kagome energy spectrum.

A Reduced-Order Model of a Nuclear Power Plant with Thermal Power Dispatch

This paper presents reduced-order modeling of thermal power dispatch (TPD) from a pressurized water reactor (PWR) for providing heat to nearby heat consuming industrial processes that seek to take advantage of nuclear heat to reduce carbon emissions. The reactor model includes the neutronics of the reactor core, thermal–hydraulics of the primary coolant cycle, and a three-lump model of the steam generator (SG). The secondary coolant cycle is represented with quasi-steady state mass and energy balance equations. The secondary cycle consists of a steam extraction system, high-pressure and low-pressure turbines, moisture separator and reheater, high-pressure and low-pressure feedwater heaters, deaerator, feedwater and condensate pumps, and a condenser. The steam produced by the SG is distributed between the turbines and the extraction steam line (XSL) that delivers steam to nearby industrial processes, such as production of clean hydrogen. The reduced-order simulator is verified by comparing predictions with results from separate validated steady-state and transient full-scope PWR simulators for TPD levels between 0% and 70% of the rated reactor power. All simulators indicate that the flow rate of steam in the main steam line and turbine systems decrease with increasing TPD, which causes a reduction in PWR electric power generation. The results are analyzed to assess the impact of TPD on system efficiency and feedwater flow control. Due to the simplicity of the proposed reduced-order model, it can be scaled to represent a PWR of any size with a few parametric changes. In the future, the proposed reduced-order model will be integrated into a power system model in a digital real-time simulator (DRTS) and physical hardware-in-the-loop simulations.

Thermomagnetic Models for the Improved Rosen–Morse Oscillator

ABSTRACTThis study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+), respectively. These results align well with other heat capacity models in existing literature.

Optical thermometry using efficient upconversion luminescence in Er3+ self-sensitized NaYS2 under multi-wavelength excitation

Herein, a series of Er3+ self-sensitized NaYS2 phosphors are synthesized by the solid-gas reaction method for a novel upconversion luminescence thermometer. Er3+ possesses abundant excited state energy levels in the near-infrared region, enabling efficient upconversion luminescence by absorbing different near-infrared wavelength light. Compared to 980 nm excitation, the emission intensity is enhanced by nearly an order of magnitude under 1532 nm excitation, which can be attributed to the larger absorption cross-section of 4I13/2 and stronger absorption efficiency for Er3+. Based on the luminescence intensity ratio technique, the optical thermometry behaviors of NaYS2:Er3+ under different wavelength excitation are evaluated by employing the thermally coupled energy levels of 2H11/2/4S3/2. It can be deduced that the excitation wavelength has no significant effect on the temperature sensing parameters. Compared to other typical upconversion luminescence thermometers, NaYS2:Er3+ thermometer exhibits not only excellent sensitivity performance but also high upconversion luminescence efficiency, which is expected to be applied in wide-temperature-range and highly-sensitive temperature sensing.

Reconfigurable acoustic topological valley-locked waveguide states transport based on nestable sonic crystals

Topological waveguide states in condensed matter physics systems show significant potential for applications, such as high-capacity information communication and energy regulation of complex physical fields owing to the phenomenon of large-area wave transport. The lack of tunability design for sonic crystals makes it difficult to change the structure and function of existing topological waveguide states transport structures after sample fabrication, especially in terms of the freedom of width and tunability on the transport path, and thus hinders further engineering applications of topological waveguide states. To address these challenges, the design method based on nested difference theory to achieve topological phase transitions in sonic crystals is proposed, which in turn leads to the construction of fully reconfigurable acoustic topological waveguide states and explores their potential applications. Firstly, a reconfigurable nested scatterer structure is designed, which is split into a snowflake-like core and an outer shell. This scatterer is demonstrated to be able to break the spatial inversion symmetry and realize the transition of sonic crystals between three valley topological phases by only changing the nesting mode of the nested outer shell. Based on reconfigurable sonic crystals, the fully reconfigurable acoustic topological valley-locked waveguide states are constructed. Simulations and experiments further confirm that such waveguides are characterized by high-capacity transport, acoustic focusing, and robust transport over large inflection corners. In addition, we explore the potential applications of reconfigurable waveguides for acoustic channels and acoustic logic gates. The precise distribution of the waveguide states energy is achieved in the acoustic channel by adjusting the rotation angle of the channel. Moreover, the logical computational relationships of the transport structure of the topological waveguide states are determined using different acoustic excitation modes. The excellent transport properties generated by fully reconfigurable acoustic topological waveguide states will have potential applications in both field enhancement and energy harvesting. This provides the possibility for the development of novel acoustic devices capable of modulating waves in complex physical scenarios.

Molecular structure and spectra of ytterbium dihalides from first principles

The molecular structure, vibrational frequencies, infrared intensities and electric dipole moments of ytterbium dihalides YbX2 (X = F, Cl, Br, I) in their ground electronic state are studied at the coupled-cluster singles, doubles and perturbative triples CCSD(T) level using a series of large all-electron basis sets together with the complete basis set (CBS) extrapolation procedure, and with both scalar-relativistic and spin–orbit coupling effects taken into account. Excitation energies of low-lying electronic states are calculated at the multireference configuration interaction, equation-of-motion CCSD and single-reference CCSD(T) levels of theory. For all of the molecules under study, the CCSD(T)/CBS equilibrium geometries are found to be non-linear (C2v symmetry). There is a rapid decrease in heights of the barriers to linearity on passing through the YbX2 molecular series from fluoride to iodide: 1587 → 261 → 110 → 7 (all in cm−1) for YbF2 → YbCl2 → YbBr2 → YbI2, respectively. The uncertainties in the molecular structure data published to date are discussed and resolved in the light of the present results.

Enhancement mechanism of copper ions doped TiO2 substrates based on surface-enhanced raman scattering

Surface-enhanced Raman scattering (SERS) is considered as one of the most attractive analytical tools, and it is necessary to develop more semiconductor substrates. Herein, copper ions-doped TiO2 (Cu-TiO2) nanoparticles (NPs) with different doping ratios were synthesized by a sol-hydrothermal method and used as semiconductor SERS substrates to explore the possible enhancement mechanisms. The synthesized Cu-TiO2 NPs show a cubic crystalline structure of anatase with a small particle size at 8 nm. We discussed the SERS enhancement ability of Cu-TiO2 substrates using crystal violet (CV) used as a probe. It can be found that there is a charge transfer (CT) effect between CV molecules and Cu-TiO2 substrates. In addition, Cu-TiO2 substrates exhibit the most SERS enhancement with an enhancement factor (EF) up to 2.4 × 104 at the Cu2+ doping ratio of 3 %, with a detection limit of 5 × 10–7 M. The experiments demonstrated that Cu-TiO2 NPs can be used as SERS substrates because of the CT route among the valence band, the surface state energy level, and the lowest unoccupied molecular orbital, which facilitates the development of semiconductor SERS substrates and provides a new perspective in exploring SERS enhancement mechanisms.

Design and control of topological Fano resonance in Kane-Mele nanoribbons for sensing applications

The concept of topological Fano resonance, characterized by an ultrasharp asymmetric line shape, is a promising candidate for robust sensing applications due to its sensitivity to external parameters and immunity to structural disorder. In this study, the vacancy-induced topological Fano resonance in a nanoribbon made up of a hexagonal lattice with armchair sides is examined by introducing several on-site vacancies, which are deliberately created at regular distances, along a zigzag chain that stretches across the width of the ribbon. The presence of the on-site vacancies can create localized energy states within the electronic band structure, leading to the formation of an impurity band, which can result in Fano resonance phenomena by forming a conductivity channel between the edge modes on both armchair sides of the ribbon. Consequently, an ultracompact tunable on-chip integrated topological Fano resonance derived from the graphene-based nanomechanical phononic crystals is proposed. The Fano resonance arises from the interference between topologically protected even and odd edge modes at the interface between trivial and nontrivial insulators in a nanoribbon structure governed by the Kane-Mele model describing the quantum spin Hall effect in hexagonal lattices. The simulation of the topological Fano resonance is performed analytically using the Lippmann-Schwinger scattering formulation. One of the advantages of the present study is that the related calculations are carried out analytically, and in addition to the simplicity and directness, it reproduces the results obtained from the Landauer-Büttiker formulation very well both quantitatively and qualitatively. The findings open up possibilities for the design of highly sensitive and accurate robust sensors for detecting extremely tiny forces, masses, and spatial positions.

Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction

In this paper, we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that admit a nonequilibrium steady state that is reached asymptotically in the long-time limit. The bounds that we suggest are based on the well-known Bogoliubov inequality and variants of Gibbs' and Donsker–Varadhan variational principles. As a general paradigm, we consider systems of oscillators coupled to heat baths at different temperatures. For such systems, we define the free energy of the system relative to any given reference system in terms of the Kullback–Leibler divergence between steady states. By employing a two-sided Bogoliubov inequality and a mean-variance approximation of the free energy (or cumulant generating function), we can efficiently estimate the free energy cost needed in passing from the reference system to the system out of equilibrium (characterised by a temperature gradient). A specific test case to validate our bounds are harmonic oscillator chains with ends that are coupled to Langevin thermostats at different temperatures; such a system is simple enough to allow for analytic calculations and general enough to be used as a prototype to estimate, e.g. heat fluxes or interface effects in a larger class of nonequilibrium particle systems.

First-principles calculations for intrinsic defects in MgO: Positron lifetime and momentum distribution of electron–positron pairs

We presented first-principles calculations of the formation energies for various charge states of intrinsic defects in magnesium oxide, including VO, VMg, VMg+O, VO+Mg+O, and VMg+O+Mg. These results can be used to predict their thermodynamic stability and detectability of these defects via positron annihilation spectroscopy. We employed two-component density functional theory to compute the positron annihilation properties, incorporating the effects of temperature and spin polarization. We then performed calculations of the momentum distributions of annihilating electron–positron pairs in these intrinsic defects in MgO. Using one-dimensional momentum distributions (Doppler-broadening spectra), we calculated the line-shape parameters Srel and Wrel. Our positron lifetime calculations were compared with experimental data. These research provides insight into the positron annihilation characteristics of defects in MgO.

Benzimidazole based electron-transport hosts for efficient pure blue narrowband OLED device

Two electron-transport host materials are synthesized by linking anthracene with benzimidazole derivatives through a unit of methyl substituted phenyl. The methyl substitution generates a large dihedral angle between the benzimidazole plane and bridging phenyl, keeping the excited state distribution and energy levels of T1 and S1 unchanged. The electron-only devices reveal that the two hosts have obviously enhanced electron transport ability than that of Ph-AN-MBP without benzimidazole. As a result, the devices with Ph-AN-BIZ and N1-AN-BIZ as hosts and a blue multiple resonance material of tBuCz-DABNA as emitter exhibit high external quantum efficiency of 10.1 % and 9.1 %, respectively, and low turn-on voltage of 2.7 V, which is better than those of Ph-AN-MBP based device (7.9 %, 3.4 V). And their electroluminescence spectra have a very small full-width at half-maximum of 16.2 nm and pure blue color with CIE coordinates of (0.12, 0.11).

Quantum annealer accelerates the variational quantum eigensolver in a triple-hybrid algorithm

Hybrid algorithms that combine quantum and classical resources have become commonplace in quantum computing. The variational quantum eigensolver (VQE) is routinely used to solve prototype problems. Currently, hybrid algorithms use no more than one kind of quantum computer connected to a classical computer. In this work, a novel triple-hybrid algorithm combines the effective use of a classical computer, a gate-based quantum computer, and a quantum annealer. The solution of a graph coloring problem found using a quantum annealer reduces the resources needed from a gate-based quantum computer to accelerate VQE by allowing simultaneous measurements within commuting groups of Pauli operators. We experimentally validate our algorithm by evaluating the ground state energy of H2 using different IBM Q devices and the DWave Advantage system requiring only half the resources of standard VQE. Other larger problems we consider exhibit even more significant VQE acceleration. Several examples of algorithms are provided to further motivate a new field of multi-hybrid algorithms that leverage different kinds of quantum computers to gain performance improvements.

Analysis of luminescent properties of 40PbO–35Bi2O3–25Ga2O3 glasses doped with Er2O3

The Er3+ doped lead–bismuth–gallium oxide glasses were prepared by melt quenching technique. The spectral and luminescent properties were analyzed based on experimental and theoretical calculations. Analysis of Er3+ concentration dependences of density and electronic optical polarizability was carried out. The radiative lifetime values for 4S3/2 and 4F9/2 energy states were calculated using Judd-Ofelt theory. In the glassy system under study, the concentration quenching of state 4S3/2 was discovered at content of erbium ions above 0.869 × 1020 cm−3. It was also shown that 4F9/2 energy state was isolated from concentration effects and showed an increase in luminescence intensity with increasing concentration of activator ions. The luminescence quantum efficiency for transition 4S3/2 → 4I15/2 was about 40%, which allows us to consider this system as a glassy matrix effective for activation by rare-earth ions.

Phenothiazine-carbazole-based bis oxime esters (PCBOEs) for visible light polymerization

In this study, a series of seven PCBOEs was innovatively designed and successfully synthesized for the first time by bridging a phenothiazine and a carbazole unit by mean of an acetylene spacer and bearing oxime ester groups as end groups on both sides. Structures of the different difunctional oxime esters were confirmed through NMR and HRMS. All PCBOEs exhibited excellent light absorption properties in the visible range. Upon excitation with a 405 nm LED for 60 s, a complete photolysis of the oxime esters could be achieved. Parameters such as the singlet state energy and the triplet state energy demonstrated the facile generation of the corresponding radicals upon light absorption by PCBOEs. Photopolymerization kinetics in TMPTA confirmed the homolytic cleavage of oxime esters and the generation of radicals. CO2 absorption peaks were detected when the PCBOEs/TMPTA systems were excited with a 405 nm LED. Based on the positive results, the photochemical mechanisms of polymerization with PCBOEs was proposed. PCBOE3 was identified as the best candidate of the series and this bifunctional oxime ester was successfully used for the 3D-printing of the “IS2M” logo via DLW. Experimental results from DSC also confirmed that PCBOEs not only serve as photoinitiators but also possess high reactivity as thermal initiators.

First-principles study on the adsorption of gas molecules on Fe, Ti-Doped silicene

In this study, we employ first-principles calculations to investigate the geometric and electronic properties of intrinsic silicene and silicene doped with metal elements Fe and Ti. We analyze the adsorption performance of five gas molecules (CO, SO2, H2S, CH4 and H2CO) on the surfaces of these two materials. For each gas molecule, we determine the optimal adsorption site and calculate parameters such as adsorption distance, adsorption energy, charge transfer, recovery time, and density of states to understand the adsorption mechanism. Our study reveals that the adsorption affinity of the selected gas molecules on intrinsic silicene is relatively weak. The distance between the gas molecules and the intrinsic silicene surface is relatively large, and no stable chemical bonds are formed between them. In contrast, Fe and Ti-doped silicene exhibit relatively higher stability, with the adsorption energies of the gas molecules on their surfaces increasing obviously. The Titanium doping exerts a considerable influence on increasing the band gap and the adsorption energy of silicene compared with the intrinsic one, thus the whole structure is able to reveal semiconductors’ properties. In Ti-doped silicene structures, the band gap opens, exhibiting semiconductor properties, and the adsorption energies increase relative to intrinsic silicene. These results indicate that the doping of Fe and Ti atoms enhances the adsorption performance of silicene materials, providing theoretical reference for the gas sensing performance of Fe and Ti-doped silicene materials and the semiconductor performance of Ti-doped silicene.

Quenches in the Sherrington–Kirkpatrick model

The Sherrington–Kirkpatrick model is a prototype of a complex non-convex energy landscape. Dynamical processes evolving on such landscapes and locally aiming to reach minima are generally poorly understood. Here, we study quenches, i.e. dynamics that locally aim to decrease energy. We analyse the energy at convergence for two distinct algorithmic classes, single-spin flip and synchronous dynamics, focusing on greedy and reluctant strategies. We provide precise numerical analysis of the finite size effects and conclude that, perhaps counter-intuitively, the reluctant algorithm is compatible with converging to the ground state energy density, while the greedy strategy is not. Inspired by the single-spin reluctant and greedy algorithms, we investigate two synchronous time algorithms, the sync-greedy and sync-reluctant algorithms. These synchronous processes can be analysed using dynamical mean field theory (DMFT), and a new backtracking version of DMFT. Notably, this is the first time the backtracking DMFT is applied to study dynamical convergence properties in fully connected disordered models. The analysis suggests that the sync-greedy algorithm can also achieve energies compatible with the ground state, and that it undergoes a dynamical phase transition.