Theoretical Simulation Research Articles

Revealing the effect regularity of cations on electron storage capacity of poly(heptazine imide) in “dark photocatalysis”

As a crystalline carbon nitride material, poly(heptazine imide) (abbreviated as PHI) exhibits higher photoinduced charge separation performance than traditional melon-based carbon nitride. The excellent charge separation is mainly attributed to the fact that the photoinduced electrons can be captured by cations (such as K+ and H+) and further stored in the PHI framework with the presence of sacrificial agents (such as methanol). Due to this special property, the stored electrons can be used for delayed H2O2 or H2 production in the “dark photocatalysis” field. Nevertheless, the effect regularity of cations on the electron storage capacity of PHI is still not clear. In this work, this problem has been preliminarily revealed. The electron storage capacity of a series of PHI materials has been quantified by the H2O2 production test in dark conditions. The result indicates that the electron storage capacity of PHI samples shows a volcano curve with the alkali metal ion content. Based on experimental tests and theoretical simulations, it is concluded that the electron storage capacity of PHI is related to the conductivity of the cation and its binding force for photogenerated electrons.

Pinning synchronization of a complex network: Nodes, edges and higher-order edges

Abstract In recent years, the interdisciplinary study of complex networks has become increasingly important in fields ranging from biology and physics to sociology and mathematics. This paper focuses on pinning control, an approach essential for achieving coordinated behavior in dynamic networks. We explore recent advancements in pinning control strategies, explaining theoretical frameworks and simulation techniques. Additionally, we discuss the significance of certain structures within networks across different orders. Finally, We conclude with a summary of key insights and propose our outlook on future research.

Frenkel and Charge‐Transfer Excitonic Couplings Strengthened by Thiophene‐Type Solvent Enables Binary Organic Solar Cells with 19.8 % Efficiency

AbstractOvercoming the trade‐off between short‐circuited current (Jsc) and open‐circuited voltage (Voc) is important to achieving high‐efficiency organic solar cells (OSCs). Previous works modulated the energy gap between Frenkel local exciton (LE) and charge‐transfer (CT) exciton, which served as the driving force of exciton splitting. Differently, our current work focuses on the modulation of LE‐CT excitonic coupling (tLE‐CT) via a simple but effective strategy that the 2‐chlorothiophene (2Cl−Th) solvent utilizes in the treatment of OSC active‐layer films. The results of our experimental measurements and theoretical simulations demonstrated that 2Cl−Th solvent initiates tighter intermolecular interactions with non‐fullerene acceptor in comparison with that of traditional chlorobenzene solvent, thus suppressing the acceptor's over‐aggregation and retarding the acceptor crystallization with reduced trap. Critically, the resulting shorter distances between donor and acceptor molecules in the 2Cl−Th treated blend efficiently strengthen tLE‐CT, which not only promotes exciton splitting but also reduces non‐radiative recombination. The champion efficiencies of 19.8 % (small‐area) with superior operational reliability (T80: 586 hours) and 17.0 % (large‐area) were yielded in 2Cl−Th treated cells. This work provided a new insight into modulating the exciton dynamics to overcome the trade‐off between Jsc and Voc, which can productively promote the development of the OSC field.

A General Strategy toward Enhanced Electrochemical and Mechanical Performance of Solid‐State Lithium Batteries through Constructing Covalently Bonded Electrode Materials/Electrolyte Interfaces

AbstractSolid‐state lithium batteries (SSLBs) offer inherent safety and high energy density for next‐generation energy storage, but the large interfacial resistance and poor physical connection between electrode materials and the solid electrolyte (SE) severely impede their practical applications. This work reports a general strategy to introduce covalent bonds between electrode materials and SE, not only reducing interfacial resistance but also enhancing electrochemical stability and mechanical robustness of SSLBs. The covalent bonding is accomplished by functionalizing electrode surfaces with C═C groups, enabling in situ copolymerization with telechelic polymers in the SE. This approach is applicable to various cathode/anode materials and SEs. Particularly, the SSLBs comprising LiFePO4 cathode, Li6.75La3Zr1.75Ta0.25O12/(polyethylene oxide (PEO)/lithium bis(trifluoromethylsulfonyl)imide (LiTFSI)/silk composite SE and metallic lithium anode exhibit a specific capacity of 158.4 mAh g−1 and can be cycled at 2 C for 2200 times with >80% retention. Additionally, the SSLBs containing the high nickel‐content LiNi0.96Co0.03Mn0.01O2 cathode can afford a high specific capacity of 201.8 mAh g−1. Comprehensive experimental examination and theoretical simulations confirm that the lowered interfacial resistance and intimately contacted electrode materials/electrolyte interfaces facilitate Li+ transport at different stages of charge. Furthermore, the covalently bonded electrode/electrolyte interfaces also endow SSLBs with outstanding mechanical stability, enabling flexible SSLB pouch cells to operate under various bending states without performance decay.

Regulating the interaction between Bi metal and Bi24O31Br10 nanosheets for efficient photoreduction of CO2

Artificial photosynthesis converting CO2 into valuable compounds has garnered significant interest. However, the insufficient surface activity sites, weak adsorption capacity of CO2 and poor electron-hole separation capability hinder CO2 photoreduction used for practical implementation. Herein, Bi nanoparticles/Bi24O31Br10 composite photocatalyst (Bi/BOB) was designed constructed through in-situ reduction of bismuth metal on the surface of ultra-thin Bi24O31Br10 nanosheets. Bi/BOB exhibits an excellent ability to reduce CO2 to CO. The CO2 reduction rate of the optimized Bi/BOB composite catalyst is 43.07 μmol·g−1·h−1, which is significantly superior to other reported bismuth-based photocatalysts. Experimental characterization and Theoretical simulation calculation reveal that the in-situ reduction of bismuth metal causes significant local lattice distortion and uneven charge distribution, thereby producing a strong interaction between Bi nanoparticles and BOB support. So, it enhances the adsorption and activation of carbon dioxide molecules and reduces the Gibbs free energy barrier during the catalytic reaction. Moreover, the strong interaction helps to enhance the separation of photogenerated charge carriers and stability of catalysts. This study offers research suggestions for the interaction between metal and support to enhance CO2 reduction.

Frenkel and Charge-Transfer Excitonic Couplings Strengthened by Thiophene-Type Solvent Enables Binary Organic Solar Cells with 19.8 % Efficiency.

Overcoming the trade-off between short-circuited current (Jsc) and open-circuited voltage (Voc) is important to achieving high-efficiency organic solar cells (OSCs). Previous works modulated the energy gap between Frenkel local exciton (LE) and charge-transfer (CT) exciton, which served as the driving force of exciton splitting. Differently, our current work focuses on the modulation of LE-CT excitonic coupling (tLE-CT) via a simple but effective strategy that the 2-chlorothiophene (2Cl-Th) solvent utilizes in the treatment of OSC active-layer films. The results of our experimental measurements and theoretical simulations demonstrated that 2Cl-Th solvent initiates tighter intermolecular interactions with non-fullerene acceptor in comparison with that of traditional chlorobenzene solvent, thus suppressing the acceptor's over-aggregation and retarding the acceptor crystallization with reduced trap. Critically, the resulting shorter distances between donor and acceptor molecules in the 2Cl-Th treated blend efficiently strengthen tLE-CT, which not only promotes exciton splitting but also reduces non-radiative recombination. The champion efficiencies of 19.8 % (small-area) with superior operational reliability (T80: 586 hours) and 17.0 % (large-area) were yielded in 2Cl-Th treated cells. This work provided a new insight into modulating the exciton dynamics to overcome the trade-off between Jsc and Voc, which can productively promote the development of the OSC field.

Transition Metal-Gallium Intermetallic Compounds with Tailored Active Site Configurations for Electrochemical Ammonia Synthesis.

Gallium (Ga) with a low melting point can serve as a unique metallic solvent in the synthesis of intermetallic compounds (IMCs). The negative formation enthalpy of transition metal-Ga IMCs endows them with high catalytic stability. Meanwhile, their tunable crystal structures offer the possibility to tailor the configurations of active sites to meet the requirements for specific catalytic applications. Herein, we present a general method for preparing a range of transition metal-Ga IMCs, including Co-Ga, Ni-Ga, Pt-Ga, Pd-Ga, and Rh-Ga IMCs. The structurally ordered CoGa IMCs with body-centered cubic (bcc) structure are uniformly dispersed on the nitrogen-doped reduced graphene oxide substrate (O-CoGa/NG) and deliver outstanding nitrate reduction reaction (NO3RR) performance, making them excellent catalysts to construct highly efficient rechargeable Zn-NO3- battery. Operando studies and theoretical simulations demonstrate that the electron-rich environments around the Co atoms enhance the adsorption strength of *NO3 intermediate and simultaneously suppress the formation of hydrogen, thus improving the NO3RR activity and selectivity.

Highly Reversible Sodium-ion Storage in A Bifunctional Nanoreactor Based on Single-atom Mn Supported on N-doped Carbon over MoS2 Nanosheets.

Conversion-type electrode materials have gained massive research attention in sodium-ion batteries (SIBs), but their limited reversibility hampers practical use. Herein, we report a bifunctional nanoreactor to boost highly reversible sodium-ion storage, wherein a record-high reversible degree of 85.65 % is achieved for MoS2 anodes. Composed of nitrogen-doped carbon-supported single atom Mn (NC-SAMn), this bifunctional nanoreactor concurrently confines active materials spatially and catalyzes reaction kinetics. In situ/ex situ characterizations including spectroscopy, microscopy, and electrochemistry, combined with theoretical simulations containing density functional theory and molecular dynamics, confirm that the NC-SAMn nanoreactors facilitate the electron/ion transfer, promote the distribution and interconnection of discharging products (Na2S/Mo), and reduce the Na2S decomposition barrier. As a result, the nanoreactor-promoted MoS2 anodes exhibit ultra-stable cycling with a capacity retention of 99.86 % after 200 cycles in the full cell. This work demonstrates the superiority of bifunctional nanoreactors with two-dimensional confined and catalytic effects, providing a feasible approach to improve the reversibility for a wide range of conversion-type electrode materials, thereby enhancing the application potential for long-cycled SIBs.

Biomimetic Phthalocyanine-Based Covalent Organic Frameworks with Tunable Pendant Groups for Electrocatalytic CO2 Reduction.

Electrocatalytic carbon dioxide reduction reaction (CO2RR) is an effective way of converting CO2 into value-added products using renewable energy, whose activity and selectivity can be in principle maneuvered by tuning the microenvironment near catalytic sites. Here, we demonstrate a strategy for tuning the microenvironment of CO2RR by learning from the natural chlorophyll and heme. Specifically, the conductive covalent organic frameworks (COFs) linked by piperazine serve as versatile supports for single-atom catalysts (SACs), and the pendant groups modified on the COFs can be readily tailored to offer different push-pull electronic effects for tunable microenvironment. As a result, while all the COFs exhibit high chemical structure stability under harsh conditions and good conductivity, the addition of -CH2NH2 can greatly enhance the activity and selectivity of CO2RR. As proven by experimental characterization and theoretical simulation, the electron-donating group (-CH2NH2) not only reduces the surface work function of COF, but also improves the adsorption energy of the key intermediate *COOH, compared with the COFs with electron-withdrawing groups (-CN, -COOH) near the active sites. This work provides insights into the microenvironment modulation of CO2RR electrocatalysts at the molecular level.

Study on the Improvement of Theoretical and Electric Field Simulation Methods for the Accurate Prediction of FEEP Thruster Performance

In this study, we investigate and propose an improved theoretical method to more accurately predict the performance of a field-emission electric propulsion (FEEP) thruster with its complex configuration. We identify critical flaws in the previous theoretical methods and derive corrected equations. Additionally, we define and implement the overall half angle of the Taylor cone to account for variations in the Taylor cone’s half angle depending on the applied voltage. Next, we also establish an improved method of the electric filed simulation in a three-dimensional domain to accurately predict a trajectory of extracted ions and a resulting spatial beam distribution of the FEEP thruster by incorporating a configuration of the Taylor cone with the estimated overall half angle from the results of the present theoretical method. Through comparison with the experimental measurements, we found that the present improved methods for theoretical and electric field simulations can yield more accurate predictions than those of the previous methods, especially for higher V and Iem regimes, which correspond to the actual operating conditions of the FEEP thruster. Consequently, we anticipate that the proposed methods can enhance the reliability and efficiency of the design process by accurately predicting performance when developing the new FEEP thruster with its non-symmetric complex configuration to match specific thrust or spatial beam requirements.

Theoretical Study of the Steady Time of Thermal Transmission in Materials That Have Engineering Uses

General Background: Understanding the time required to achieve steady-state heat transfer in construction materials is crucial for various engineering applications, including construction, architecture, and electronics. Specific Background: This study investigates the steady time of thermal transmission in engineering materials using both theoretical and experimental approaches. Knowledge Gap: Despite existing research on heat transfer, there is a lack of comprehensive studies that integrate both simulation and experimental validation for a wide range of building materials.Aims: The primary aim is to evaluate the steady-state time of heat transfer in fifteen construction materials through theoretical models and simulations using MATLAB and ANSYS, and to experimentally validate these findings with four selected materials. Results: The study finds that the steady time for heat transfer varies significantly among materials, with wood packaging requiring the longest time (32.49 hours) and aluminum the shortest (0.49 hours). Theoretical results, validated by simulations, show close agreement between MATLAB and ANSYS (0.087% deviation) and between numerical and experimental results (9.5% deviation). Brick demonstrated a 61.18% longer heat transfer time compared to concrete, while thermostone showed a 17.45% and 89.31% increase over brick and concrete, respectively. Novelty: This research provides new insights into the comparative stability of heat transfer times across a broad spectrum of materials, highlighting significant performance variations and validating simulation methods against experimental data. Implications: These findings are vital for optimizing material selection in construction to enhance thermal efficiency. The study’s methodologies can aid in developing more accurate predictive models for heat transfer in construction materials, thereby contributing to improved design and energy performance in building applications.

Columnar Macrocyclic Molecule Tailored Grain Cage to Stabilize Inorganic Perovskite Solar Cells with Suppressed Halide Segregation

AbstractSolidifying the soft lattice of all‐inorganic mixed‐halide perovskites is of great importance to restrain the notorious halide segregation under persistent light illumination. Herein, a multifunctional columnar macrocyclic molecule additive, namely cucurbituril into perovskite precursor to enhance the crystallization and reduce the defect density in the final perovskite film is introduced. Based on the theoretical calculation and simulation, the cucurbituril molecule with a strong double‐ended negatively‐charged cavity surrounded by terminated oxygen atoms not only coordinates with dangling Pb2+ ions to form host‐guest complexation but also induces an electric dipole field at perovskite grain boundary to effectively repel the iodide ion migration from the inside grain to the defective boundary, significantly suppressing the halide segregation and improving the device performance. As a result, the carbon‐based, all‐inorganic CsPbI2Br solar cell achieves an enhanced efficiency of 15.59% with great tolerance to environmental stresses. These findings provide new insights into the development of a novel passivation strategy with macrocyclic molecules for making high‐efficiency and stable perovskite solar cells.

Design and Performance Analysis Of Complete Solid-State Dye Sensitised Solar Cell Using Eosin-Y Xanthene Dye: a SCAPS -1D Simulation Study

This paper reports the theoretical simulation study of the performance of a complete solid-state dye-sensitised solar cell with Eosin-Y as the photosensitizer and PEDOT: PSS as the hole transport layer. SCAPS-1D software is used for the simulation under quasi-ideal conditions and got an optimised efficiency of 4.19%, which matches much with the reported experimental values in the literature. These finding indicates the potential of Eosin-Y as a cost-effective photosensitiser capable of performing even under dim light conditions.

Non-limited vibrational effect on shock-induced phase transitions of condensed fluid in hard-sphere model

The essence of fluid phase transition is the jump of physical properties distinctly induced by shock waves in the hard-sphere model. Due to the strong impact of the wave, the internal freedoms of molecules are stimulated, releasing tremendous energy that commonly triggers the phase transition. Conversely, typical thermal and dynamic jumps can be described by the Rankine–Hugoniot conditions based on the Euler equation. In the theoretical simulation, the initial density and rotational freedoms of molecules are directly regarded as the primary factors to affect processes of phase transition. However, the influence of vibrational freedom in molecules has not been discussed yet. As the increasing temperature can gradually excite the affection of vibrational freedom, it is unwise to assume that the temperature element is constant in the theory. What would be a suitable model that accurately reflects the relationship between temperature and affection from vibrational freedom? The non-limited model has been courageously attempted with the temperature range from T0 to 6T0 (T0 is unperturbed temperature). We have found that the vibrational freedom can have a great effect on properties during phase transition processes.

Circular phase shift migration based photoacoustic computational tomography

Abstract In the recent several decades, photoacoustic technique has proved to be capable of noninvasive biomedical imaging with scalable spatial resolution and high penetration depth. To achieve faithful image reconstruction, various method has been proposed, such as back projection, phase shift migration, model-based method, etc. These methods have simple implementations in homogeneous media, whereas in the cases of heterogeneous media (e.g., layered media), complicated modifications with respect to wave propagation at layer interface are always necessary. Here, we propose a frequency domain algorithm extension of phase shift migration in polar coordinates, which is obtained by making second order approximation to the optoacoustic point spread function in cylindrical coordinates and thereafter step by step wavenumber-frequency domain wave field extrapolation along the axial direction. Theoretical simulation and phantom experimental results demonstrate that the proposed circular phase shift migration method can well solve the layered heterogeneous reconstructive problem without modifying the wave propagation model. The acoustic diffraction limited acoustic resolution (up to 225 μm) and high imaging SNR (at least 16 dB) are obtained.

Study on the generation of terahertz waves in collision plasma

Terahertz communication technology holds promise for solving the challenging “blackout” problem. Research has revealed that the spectrum exhibits new peaks when terahertz waves propagate through plasma. In the realm of communications, elucidating the underlying physical mechanisms responsible for these novel peaks is of paramount importance. In this paper, a combination of theoretical analysis and simulation is utilized to investigate the causes of these spectral changes. Theoretically, the expression for the relative dielectric constant of plasma has been refined by incorporating collision terms. Drawing on radiation theory, a particle whose motion is interrupted by collisions can be considered equivalent to a damped harmonic oscillator. Thus, the frequency expression of the new peak was derived. Furthermore, the simulation involved the interaction of a terahertz wave, which had a frequency of 1 THz and lasted for 2 ps, and plasma characterized by a central electron density of 1021 m−3 and a collision frequency of 0.114 THz. The simulation results are consistent with the frequency expression of the new peak. In sum, this study found that collisions between electrons and neutral particles within plasma cause a shift in the frequency of terahertz waves, and has derived the frequency expression. This plasma model can be used to estimate the frequency range of terahertz waves that are generated as they propagate through collisional plasmas.

Neural Network-Based Robust Guaranteed Cost Control for Image-Based Visual Servoing of Quadrotor.

In this article, a neural network (NN)-based robust guaranteed cost control design is proposed for image-based visual servoing (IBVS) control of quadrotors. According to the dynamics of three subsystems (yaw, height, and lateral subsystems) derived from the quadrotor IBVS dynamic model, the main control design is to solve the robust control problem for the time-varying lateral subsystem with angle constraints and uncertain disturbances. Considering the system dynamics, a two-loop structure is conducted. The outer loop uses the linear quadratic regulator to solve the Riccati equation for the lateral image feature system, and the inner loop adopts the optimal robust guaranteed cost control to solve the lateral velocity system. For the lateral velocity system, the optimal robust control problem is transformed to solve the modified Hamilton-Jacobi-Bellman equation of the corresponding optimal control problem utilizing adaptive dynamic programming. The implementation is accomplished with the time-varying NN and the designed estimated weight update law. In addition, the stability and effectiveness are proved by the theoretic proof and simulations.

Research on single-phase grounding fault location technology in distribution networks based on impedance method

This article mainly introduces the impedance based single-phase grounding fault location method for distribution networks, including its theoretical basis, algorithm steps, and simulation verification. First, starting from the impedance analysis of the transmission line model, the method of accurately measuring the location of the fault point through phase domain analysis is explained. Next, the process of impedance analysis for single-phase grounding faults was described in detail, that is, how to solve the impedance of the grounding fault points by calculating the voltage and current signals. Then, the specific process of the impedance based grounding fault location algorithm was introduced, including the calculation of equivalent load impedance, the calculation of starting voltage and current, the calculation of grounding current, and the solution of fault point location. Finally, simulation verification was conducted using an IEEE 34 node distribution system example in a MATLAB/Simulink environment, and the results showed that the algorithm has high positioning accuracy, with a maximum error of within 3%.

AN INTEGRATING SPHERE SPECTROPHOTOMETER PROTOTYPE

Spectroscopy is essential for research in the qualitative and quantitative analysis of samples. In recent years, the need to develop portable and accessible equipment for sample characterization has reduced real-time analysis. The objective is to design and build a prototype of a portable spectrophotometer with an integrating sphere using tools such as Rhinoceros and Trace-Pro for its theoretical design and radiation simulation. The result is an integrating sphere 3D printed with PLA material and an internal coating with a 95% high reflectance paint. The AS7265 Triad module is the detector, along with signal processing to obtain spectra from control samples. The spectral profiles obtained were comparable with commercial equipment, validating the viability of the measurement system as the first spectroscopic instrument in the field, in complement to other spectroscopic techniques. This breakthrough promises to facilitate research in the field and in environments where mobility and accessibility are priorities. Keywords: Integrating sphere, High reflectance coating, simulation Trace Pro, Manufacturing integrating sphere, spectroscopy.

A Novel Approach for Trajectory Tracking Control of an Under-Actuated Quad-Rotor UAV

A novel Udwadia-Kalaba approach for the trajectory tracking control of an under-actuated quad-rotor unmanned aerial vehicle (UAV) is presented. Compared to standard control approaches, the desired trajectories are treated as constraints called trajectory tracking constraints in this approach. Neither making any approximations or linearization of the nonlinear system nor imposing any a priori structure on the nature of the nonlinear controller, this methodology provides closedform nonlinear control. The control inputs satisfying the desired trajectory requirements can be obtained explicitly in compact closed form by solving Udwadia-Kalaba equation. Nonlinear dynamics modeling of a quad-rotor UAV is processed and a desired trajectory is given in this paper to illustrate this approach. The theoretical analysis and MATLAB simulation results verify the validity and efficiency of this approach. The real-time servo constraint forces are obtained conveniently and the quad-rotor UAV's movement meets the designed trajectory precisely.