Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

基于Stateflow电力机车变流器控制设计与实现

某出口型号交流电力机车牵引控制系统要求变流器控制逻辑具备接触器控制、牵引系统数据交互、变流器故障保护、变流器启动自检等功能。针对以上功能,基于MATLAB中的Simulink/Stateflow可视化编程工具进行牵引控制模型的搭建,遵循模块化编程理念,采用较少的程序代码编写实现复杂的逻辑控制模型,生成逻辑清晰的控制功能流程图,进行半实物仿真测试,增强控制模型的可靠性。通过该变流器产品型式试验检验,验证变流器控制逻辑的功能可以满足控制系统的需求。     

A novel quasi-oppositional harmony search algorithm and fuzzy logic controller for frequency stabilization of an isolated hybrid power system

The intermittent wind power in isolated hybrid distributed generation (IHDG) may cause serious problems associated with frequency (f) and power (P) fluctuation. Energy storage devices such as battery, super capacitor, and superconducting magnetic energy storage (SMES) may be used to reduce these fluctuations associated with f and P. This paper presents a study of IHDG power system for improving both f and P deviation profiles with the help of SMES. The studied IHDG power system is consisted of wind turbine generator and diesel engine generator. Both f and P control problems of the studied power system model are addressed in presence or absence of SMES. Fuzzy logic based proportional–integral–derivative (PID) controller with SMES is used for the purpose of minimization of f and P deviations. The different tunable parameters of the PID controller and those of the SMES are tuned by a novel quasi-oppositional harmony search algorithm. Performance study of the IHDG power system model is carried out under different perturbation conditions. The results demonstrate minimum f and P deviations may be achieved by using the proposed fuzzy logic based PID controller along with SMES.     

Kariya (Hildegardia barteri) seed oil extraction: comparative evaluation of solvents,modeling, and optimization techniques

In this work, the effects of solid/solvent ratio (0.10–0.25?g/ml), extraction time (3–8?h), and solvent type (n-hexane, ethyl acetate, and acetone) together with their shared interactions on Kariya seed oil (KSO) yield were investigated. The oil extraction process was modeled via response surface methodology (RSM), artificial neural network (ANN) and adaptive neuro-fuzzy inference system (ANFIS) while the optimization of the three input variables essential to the oil extraction process was carried out by genetic algorithm (GA) and RSM methods. The low mean relative percent deviation (MRPD) of 0.94–4.69% and high coefficient of determination (R²) > 0.98 for the models developed demonstrate that they describe the solvent extraction process with high accuracy in this order: ANFIS, ANN, and RSM. The best operating condition (solid/solvent ratio of 0.1?g/ml, extraction time of 8?h, and acetone as solvent of extraction) that gave the highest KSO yield (32.52?wt.%) was obtained using GA-ANFIS and GA-ANN. Solvent extraction efficiency evaluation showed that ethyl acetate, n-hexane, and acetone gave maximum experimental oil yields of 19.20?±?0.28, 25.11?±?0.01, and 32.33?±?0.04?wt.%, respectively. Properties of the KSO varied based on the type of solvent used. The results of this work showed that KSO could function as raw material in both food and chemical industries.     

Compensation of voltage disturbances using PEMFC supported Dynamic Voltage Restorer

The continuity of supply and quality of power are the two main significant aspects of today’s power delivery system. The Dynamic Voltage Restorer (DVR) is a series connected custom power device which improves the quality of power delivered to the consumers. This paper deals with the effectual exploitation of DVR for interconnecting the proton exchange membrane fuel cell (PEMFC) stack to the grid based on optimized proportional integral (PI) and fuzzy logic (FL) Controller. The real coded Genetic algorithm (GA) is used to optimize the PI controller parameters. The PEMFC operated boost converter is used to boost up the fuel cell output voltage to balance the DC side necessities of the voltage source converter (VSC). The proposed DVR provides balanced and unbalanced voltage sag/swell compensation, harmonic reduction as well as an active power injection to the grid. The designed method also protects the sensitive loads from source side power quality disturbances including short term interruption. In addition, the harmonic compensation performance of the proposed work is validated by comparing with the results of the H^∞ controller based DVR under medium level voltage condition. The simulation results from MATLAB/SIMULINK are discussed to prove the effectiveness of the planned method.     

Protection of power transformer using multi criteria decision-making

Power transformers are protected by different relays that operate independently. Malfunction of each relay has a major role in reducing the reliability of the protection system. In order to mitigate the main drawbacks of the power transformer relays, an overall protection scheme is presented in this paper. This scheme proposes a novel multi criterion algorithm using decision-making based on fuzzy logic. In this paper the outputs of restricted earth fault relay and a directional check unit, are combined with the output of the differential protection relay. Therefore, problems that are pertaining to independent operation of each relay have been mitigated and the relays cover protection blind spots of each other. The improved power transformer protection (IPTP) scheme enhances the sensitivity and reliability of the power transformer protection. Extensive simulations are used to measure the effectiveness and merit of the proposed IPTP relay. The above efforts result in a multi criteria approach for protection of power transformers.