Present Method Research Articles

Lüscher equation with long-range forces

We derive the modified Lüscher equation in the presence of the long-range force caused by the exchange of a light particle. It is shown that the use of this equation enables one to circumvent the problems related to the strong partial-wave mixing and the t-channel sub-threshold singularities. It is also demonstrated that the present method is intrinsically linked to the so-called modified effective-range expansion (MERE) in the infinite volume. A detailed comparison with the two recently proposed alternative approaches is provided.

Discrimination of Aspartic and Isoaspartic Acid Residues in Peptides by Tandem Mass Spectrometry with Hydrogen Attachment Dissociation.

Long-lived proteins undergo chemical modifications that can cause age-related diseases. Among these chemical modifications, isomerization is the most difficult to identify. Isomerization often occurs at the aspartic acid (Asp) residues. In this study, we used tandem mass spectrometry equipped with a newly developed ion activation method, hydrogen attachment dissociation (HAD), to analyze peptides containing Asp isomers. Although HAD preferentially produces [cn + 2H]+ and [zm + 2H]+ via N-Cα bond cleavage, [cn + 58 + 2H]+ and [zm - 58 + 2H]+ originate from the fragmentation of the isoAsp residue. Notably, [cn + 58 + 2H]+ and [zm - 58 + 2H]+ could be used as diagnostic fragment ions for the isoAsp residue because these fragment ions did not originate from the Asp residue. The detailed fragmentation mechanism was investigated by computational analysis using density functional theory. According to the results, hydrogen attachment to the carbonyl oxygen in the isoAsp residue results in the Cα-Cβ bond cleavage. The experimental and theoretical joint study indicates that the present method allows us to discriminate Asp and isoAsp residues, including site identification of the isoAsp residue. Moreover, we demonstrated that the molar ratio of peptide isomers in the mixture could be estimated from their fragment ion abundance. Therefore, tandem mass spectrometry with HAD is a useful method for the rapid discrimination and semiquantitative analysis of peptides containing isoAsp residues.

Electrochemical determination of theophylline using a nickel ferrite/activated carbon-modified electrode

Abstract In this work, a nanocomposite based on nickel ferrite/activated carbon (NiF/AC) was used to modify a highly sensitive electrochemical sensor for the quantification of theophylline (TPL) in pharmaceutical tablets. The synthesized materials were characterized using X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive X-ray spectroscopy-elemental mapping and surface area analysis via the Brunauer‒Emmett‒Teller method. Cyclic voltammetry was employed to study the electrocatalytic properties of the NiF/AC-GCE toward the oxidation of TPL. The dependence of the electrochemical response on the scan rate and pH was also investigated, and the working parameters were optimized. The linear range of the established electrochemical biosensor was from 0.5 to 5 μM (R2 = 0.997), with a detection limit of 0.21 μM. The present method was tested using three pharmaceutical formulation standard samples with good accuracy and acceptable recovery. Thus, it is a promising candidate for the determination of TPL in pharmaceutical formulations.

Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds

Understanding the phononic origin of the infrared (IR) dielectric properties of yttria (Y2O3) and other rare-earth sesquioxides (RE2O3) is a fundamental task in the search of appropriate RE2O3 materials that serve particular IR optical applications. We herein investigate the IR dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) using density functional theory-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE2O3, among which four IR-active modes originated from large distortions of REO6 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the IR dielectric parameters of RE2O3 at the far-IR as well as the vicinity of mid-IR region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on IR dielectric properties of RE2O3, and aid the computational design of materials with appropriate IR properties.

Optimization of a wind farm layout to mitigate the wind power intermittency

A multi-objective optimization method utilizing genetic algorithms is developed to optimize wind farm layout design with the dual objectives of enhancing the production of wind power and reducing hour-level intermittency in the generated power. This method introduces a novel metric for annual wind power intermittency based on the transition probability of wind conditions (i.e., speed and direction). The present multi-objective optimization method ensures that Pareto optimal layouts are evenly distributed according to multiple cost function values. To mitigate wind power intermittency, the spatial distribution of wake fields is strategically manipulated to counteract hourly fluctuations in wind conditions. In wind conditions favoring high power generation, it is found that increasing the overlap between wakes and turbines helps to minimize disparities in generated power compared to other wind conditions.

A review of process of methanol carbonylation to produce acetic acid

Acidic corrosion plays a significant part in the compound business, particularly in the production of new substance fiber. As of now, the primary technique for creating acidic corrosive is the carbonylation of methanol utilizing iridium or rhodium organometallic edifices. The delegate techniques and the most recent advancement of methanol carbonylation to deliver acidic corrosion from two parts of homogeneous catalysis and heterogeneous catalysis are explored efficiently. The present homogeneous catalytic method and heterogeneous catalytic synthesis method using two different catalytic systems are introduced, followed in chronological order by the traditional method of producing acetic acid by carbonylation of methanol in the history of the chemical industry. The primary issues with producing acetic acid using conventional techniques are examined, including the product separation and the costly catalyst recovery. These issues can be resolved by developing and perfecting heterogeneous catalytic systems. The benefits and drawbacks of conventional techniques are broken down, the comprehensive summary and critical analysis of previous research provide comprehensive background knowledge, and the future exploration bearing is to work on the heterogeneous synergist framework to accomplish higher selectivity and preservation rate and work on financial proficiency.

An SSVEP-based BCI with 112 targets using frequency spatial multiplexing

Objective. Brain–computer interface (BCI) systems with large directly accessible instruction sets are one of the difficulties in BCI research. Research to achieve high target resolution ( ⩾ 100) has not yet entered a rapid development stage, which contradicts the application requirements. Steady-state visual evoked potential (SSVEP) based BCIs have an advantage in terms of the number of targets, but the competitive mechanism between the target stimulus and its neighboring stimuli is a key challenge that prevents the target resolution from being improved significantly. Approach. In this paper, we reverse the competitive mechanism and propose a frequency spatial multiplexing method to produce more targets with limited frequencies. In the proposed paradigm, we replicated each flicker stimulus as a 2 × 2 matrix and arrange the matrices of all frequencies in a tiled fashion to form the interaction interface. With different arrangements, we designed and tested three example paradigms with different layouts. Further we designed a graph neural network that distinguishes between targets of the same frequency by recognizing the different electroencephalography (EEG) response distribution patterns evoked by each target and its neighboring targets. Main results. Extensive experiment studies employing eleven subjects have been performed to verify the validity of the proposed method. The average classification accuracies in the offline validation experiments for the three paradigms are 89.16%, 91.38%, and 87.90%, with information transfer rates (ITR) of 51.66, 53.96, and 50.55 bits/min, respectively. Significance. This study utilized the positional relationship between stimuli and did not circumvent the competing response problem. Therefore, other state-of-the-art methods focusing on enhancing the efficiency of SSVEP detection can be used as a basis for the present method to achieve very promising improvements.

A Synthetic Approach to Synthesize Furan‐2‐Carboxylate Derivatives by Using a Magnetic Sodium Aluminate Catalyst

AbstractA novel and efficient procedure has been developed to synthesize furan‐2‐carboxylate derivatives through a one‐pot condensation of chloroacetate derivatives, 1,3‐diketones, and chloroform in the presence of magnetic sodium aluminate 40 wt. % (Aluminate NP‐40). The synthesized heterogeneous catalyst can be easily recovered from the reaction mixture by applying an external magnetic field. Magnetic aluminate NP catalysts provide a sustainable, environmentally friendly, and cost‐effective method for synthesizing furan‐2‐carboxylate derivatives. Additionally, the catalyst is stable and can be reused multiple times without losing its catalytic properties. High product yields in a short experimental time and easy workup are other advantages of the present method. All synthesized compounds were characterized by NMR spectroscopy.

Limited linear source approximation with edge detection for convergence stability of method of characteristics

ABSTRACT A new implementation of the limited linear source approximation (LLSA) is proposed. The LLSA was previously proposed to eliminate local negative source in flux regions to mitigate numerical instability of the method of characteristics (MOC) with linear source approximation (LSA). In the present LLSA implementation, the convex edges of flux regions are used to check the local negative source to decrease the computational load. The present method is implemented in the transport code GENESIS, and its effectiveness is verified through the two dimensional C5G7 benchmark problem and the simplified two-dimensional high-temperature engineering test reactor core. The calculation results indicate that the present LLSA implementation efficiently mitigates the numerical instability of MOC with LSA. Additional computational time is less than 1% of total computation time.

A new control method for leader–follower consensus problem of uncertain constrained nonlinear multi-agent systems

The design of Adaptive Fuzzy Sliding-Mode Control (AFSMC) is discussed in this study for the distributed leader–follower consensus problem of nonlinear uncertain multi-agent systems with input and state constraints. Avoiding the critical circumstances related to the violation of input and state constraints is an important issue in the design of consensus control systems. The limitations of existing adaptive consensus controllers developed for full-state constrained systems motivated the present novel method without restrictive structural assumptions. To convert the original problem to an unconstrained consensus control problem, the proposed control system uses a barrier function-based state transformation method and the input-state linearization methodology. As a result, each agent’s adaptive fuzzy sliding-mode control input, which consists of a fuzzy system and a robust term, is constructed based on the derived representation of the system dynamics. The fuzzy system is used to approximate the dynamic equations of the agent, its neighbors, and maybe the leader in each local feedback control law structure, and the robust term is designed to compensate for the fuzzy approximation error. The magnitudes of the robust terms and the output vectors of the fuzzy systems are also determined using the proposed adaptation laws. The second Lyapunov theorem and Barbalat’s lemma are used to verify the closed-loop system’s asymptotic stability. The effectuality of the proposed methodology is confirmed by numerical simulations for several Autonomous Underwater Vehicles (AUVs). Simulation results show that by means of the proposed AFSMC, the leader–follower consensus is achieved without state constraint violation and performance degradation.

A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions.

A dynamic Monte Carlo (MC) method recently proposed by us [Nagai et al., J. Chem. Phys. 156, 154506 (2022)] to describe single-particle diffusion of a molecule in a heterogeneous space with position-dependent diffusion coefficient and free energy is generalized here to n-particle dynamics, where n molecules diffuse in heterogeneous media interacting via their intermolecular potential. Starting from the master equation, we give an algebraic proof that the dynamic MC transition probabilities proposed here produce particle trajectories that satisfy the n-particle diffusion equation with position-dependent diffusion coefficient D0i(ri), free energy F1i(ri), and intermolecular interactions Vij(ri, rj). The MC calculations based on this method are compared to molecular dynamics (MD) calculations for two-dimensional heterogeneous Lennard-Jones test systems, showing excellent agreement of the long-distance global diffusion coefficient between the two cases. Thus, the particle trajectories produced by the present MC transition probabilities satisfy the n-particle diffusion equation, and the diffusion equation well describes the long-distance trajectories produced by the MD calculations. The method is also an extension of the conventional equilibrium Metropolis MC calculation for homogeneous systems with a constant diffusion coefficient to the dynamics in heterogeneous systems with a position-dependent diffusion coefficient and potential. In the present method, interactions and dynamics of the real systems are coarse-grained such that the calculation cost is drastically reduced. This provides an approach for the investigation of particle dynamics in very complex and large systems, where the diffusing length is of sub-micrometer order and the diffusion time is of the order of milliseconds or more.

A wall-modeled immersed boundary/large eddy simulation method and its application to simulating heart valve flows

In this work, a wall-modeled immersed boundary (IB)/large eddy simulation (LES) method is extended to the simulation of moving-boundary flows. The used non-equilibrium algebraic wall model is based on an assumed velocity profile, the coefficients of which are determined from physical constraints provided by the full turbulent-boundary-layer equations. To implement the wall model in an IB method named the local domain-free discretization (DFD) method, a local coordinate system fixed on the moving body is introduced. Thus, wall modeling is transformed into a local two-dimensional problem and the complexity of implementation of the wall model is reduced. In the present LES-DFD method, the tangential velocity at an exterior dependent node is determined via wall shear stress prescribed by the wall model. To reduce computational cost for simulating an internal flow with moving boundaries, the stationary boundaries are handled by the body-fitted-grid method and the moving boundaries by the local DFD method. There is no need of an auxiliary grid for solving the non-equilibrium algebraic wall model. Therefore, the inbuilt advantage of an IB method can be retained when simulating moving-boundary problems, and the economy of equilibrium wall models can also be preserved. The present method is applied to simulating the pulsatile flows through a bileaflet mechanical heart valve implanted in a model aorta. The predicted results show an acceptable agreement with the referenced experimental measurements or numerical results at much higher resolution and the applicability of the non-equilibrium wall model to LES of complex moving-boundary flows is verified.

Multi-Passage Harmonic Balance Method for Flutter Prediction in Multi-Row Configurations

A multi-passage harmonic balance method is presented for flutter prediction in multi-row configurations, and particular focus is on simulation of more than two blade rows. The unsteady flows in such configurations contain two kinds of multiple perturbations: one refers to those who have different frequencies and the other one refers to those who have the same frequency but different inter-blade phase angles (IBPAs). Most of current harmonic balance methods only consider the former one and the applications have been restricted to two-blade-row configurations. In the few studies that consider more rows, a one-to-one correspondence assumption between frequency and IBPA is usually made putting extra limitation on the used modes. This motivates our work, and a simple but effective idea is proposed by adding passages adopted per row. The theoretical basis of this work is provided by the spinning mode analysis. The present method is developed based on the time-spectral and multi-frequential form of harmonic balance. The treatment of pitchwise and inter-row boundary conditions in the case of multi passages are particularly addressed. A recently-developed Jacobian-free Newton-Krylov method with a simplified LU-SGS preconditioner is employed to solve the resultant harmonic balance equations. For validation, two typical multi-row flutter cases are investigated. The numerical results show the validity and accuracy of the developed method.

A MEEVC discretization for two-dimensional incompressible Navier-Stokes equations with general boundary conditions

In this work, we present a mass, energy, enstrophy and vorticity conserving (MEEVC) mixed finite element discretization for two-dimensional incompressible Navier-Stokes equations as an alternative to the original MEEVC scheme proposed in [A. Palha and M. Gerritsma, J. Comput. Phys., 2017]. The present method can incorporate general boundary conditions. Conservation properties are proven. Supportive numerical experiments with both exact and inexact quadrature are provided.

Analytical solutions for hydrodynamic responses of arrays of floating truncated cylinders using multi-term Galerkin method and its application to a new wave energy converter device

In the context of linear water wave theory, the analytical solutions for the diffraction and radiation of a truncated cylinder array are developed in the presence of ambient incident waves. Each cylinder in the array can oscillate with five degrees of freedom (DOFs), i.e., surge, sway, heave, roll, and pitch. This paper adopts the multi-term Galerkin method to expand the fluid velocity at the interface of different regions into a set of basis functions containing Gegenbauer polynomials, which accurately and efficiently characterizes the cube root singularity of the fluid velocity near the edges of the truncated cylinders. Using the dynamic equilibrium equations, the amplitudes of each DOF of the cylinders in the array are solved. The analytical solution presented in this paper converges rapidly, and high-precision hydrodynamic response results can be obtained using just a few truncated terms (e.g., the upper bounds of m0 = 5 and p0 = 22 can yield results of five-figure accuracy). For the 4-cylinder array, under the same accuracy conditions (the error less than 1%), the computation time of the conventional method developed by Zeng et al. [“Hydrodynamic interactions between waves and cylinder arrays of relative motions composed of truncated floating cylinders with five degrees of freedom,” J. Fluids Struct. 115, 103785 (2022d)] based on the exact algebraic method [Kagemoto and Yue, “Interactions among multiple three-dimensional bodies in water waves: An exact algebraic method,” J. Fluid Mech. 166, 189–209 (1986)] is 3.9 times longer than that of the present method. As the number of cylinders increases, the advantage of the present method in terms of convergence speed becomes more apparent, e.g., for the 16-cylinder array, the conventional solution takes 6.3 times longer than the present solution. To extract wave energy more efficiently, a new 5DOF wave energy converter (WEC) device that can extract energy in 5DOFs is proposed. The present method is adopted to investigate the hydrodynamic performance of the 5DOF WEC arrays. Compared with the traditional 1DOF (heave) WEC, the 5DOF WEC can significantly improve the energy capture performance of arrays, especially in the high-frequency wave region.

Ionization of sulfur clusters, S[formula omitted] (n = 2−8) by electron collisions

This article reports the electron scattering ionization cross sections for S2, S3, S4, S5, S6, S7, and S8 target molecules essential to many fields like radiation chemistry, atmospheric, astrophysical, and astrochemical modeling. The theoretical approach utilizes a complex scattering potential ionization contribution method. The computation is carried from the ionization threshold of the target molecule to 5000 eV to investigate the entire energy range, which is significant to the ionization process of the molecules. A simple additivity rule is applied to study complex and non-spherical cases. Further, screening correction is implemented within the molecular system to reduce the overestimation in cross section values due to the overlapping charge density. A high correlation was obtained for the maximum ionization cross section value and the square root of the ratio of polarizability to the target molecule’s ionization energy, indicating the present method’s accuracy. Besides the Astro modeling applications, the cross section values also find utility in industrial plasma, sulfur lamps, lithium-sulfur batteries, and mass spectrometry.

Evolutionary neural networks for learning turbulence closure models with explicit expressions

Developing physical closure models with explicit expressions based on a given dataset is essential to science and engineering. For such symbolic regression tasks, biology-inspired evolutionary algorithms are most widely used. However, typical evolutionary algorithms do not utilize any structural information inherent in training data, which limits their performance in finding accurate model structures and coefficients. By combining one evolutionary algorithm, gene expression programing (GEP), with an artificial neural network (ANN) for symbolic regression, we propose a novel evolutionary neural network method, in which candidate expressions are specifically designed so that they can be transformed between the GEP and ANN structures during training iterations. By combining the GEP's global searching and the ANN's gradient optimization capabilities, efficient and robust convergence to accurate models can be achieved. In addition, sparsity-enhancing strategies have been introduced to improve the interpretability of the trained models. The present method has been tested for finding different physical laws and then applied to turbulence modeling problems with different configurations, showing advantages compared to the existing GEP and ANN methods.

Ultimate strength failure mechanism and optimization design of marine composite deck grillage structures with opening

In this paper, the ultimate bending strength and the failure mechanism of the marine composite deck grillage structure are experimentally and numerically investigated, before the optimization design is conducted to enhance the ultimate bearing capacity. The ultimate strength experiment of the composite deck grillage structure is first carried out. Based on the improved progressive failure method and the cohesive damage theory, the numerical simulation considering fiber failure, matrix failure, shear failure and adhesive layer failure is conducted and the predicted strains, load–displacement curves, and failure modes of the specimen are compared with the experimental ones to verify the accuracy of the present method. Both experimental and predicted results show that the stiffeners and the laminated deck near the opening are the stress concentration areas, and the matrix failure is main failure mode. The optimization results show that the suitable panel thickness can reduce the stress concentration effect and avoid premature fracture in localized areas due to stress concentration. The increase of the stiffener heights can significantly increase the ultimate strength and the bending stiffness. These findings can provide support for the design of composite deck grillage structures in ships.

Sensitive and rapid detection of ciprofloxacin and ofloxacin in aqueous samples by a facile and green synthesized copper nanocluster as a turn-on fluorescent probe

The present method reports a rapid, inexpensive and sensitive sensing system based on fluorescence turn-on strategy for trace detection of ciprofloxacin (CIP) and ofloxacin (OFL) in aqueous samples. In a one pot method, copper nanocluster whose dimensions are less than 15 nm, were easily prepared and decorated with sodium gluconate (Gl@CuNCs) as a biocompatible material.The Gl@CuNCs were characterized with XRD, TEM, DLS, TG-DTA techniques as well UV–Vis, FT-IR and fluorescence spectroscopies.The maximum fluorescence emission of Gl@CuNCs at 414 nm with excitation at 322 nm shifted to higher wavelength upon addition of CIP and OFL. A good linear relationship between fluorescence emission and drug concentration was achieved in the concentration range of 0.005–0.3 μg mL−1 (15–900 nM for CIP and 14–830 nM for OFL). The limits of detection (LOD) for the determinations of CIP and OFL were calculated to be 9 and 8 nM, respectively. Furthermore, even a 100-fold higher concentration of interfering species had no significant effect on the detection of CIP and OFL. The proposed method was successfully used to determine CIP and OFL in drinking water, cow milk, human urine and serum samples with satisfactory recoveries.

Relation-aware heterogeneous graph neural network for entity alignment

Entity alignment refers to finding equivalent entities from different knowledge graphs. Most of the existing entity alignment methods are studied based on homogeneous graphs. However, the knowledge graph is a heterogeneous graph containing many types of nodes, such as entities, relations, and attributes. Therefore, we propose introducing a heterogeneous graph neural network to model entities and relations simultaneously and propose an iterative fusion method to enhance the interaction between these two semantic nodes. Since not all datasets contain relation information, this paper does not directly introduce a feature representation of relations. The generalisability of the approach is improved by utilizing a relation-aware strategy to obtain information about the relation. Specifically, the information propagation of the head and tail entities in the triplet is utilized to obtain the feature representation of the relation. Experimental results show that the present method performs better on three cross-lingual datasets DBP15K and two large-scale datasets DWY100K.