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Microwave-assisted vs.conventional hydrodistillation of Corchorus olitorius:a chemical and enzyme inhibition study
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作者 Salma Sameh Ahmed M Elissawy +3 位作者 Eman Al-Sayed Rola M Labib Fang-Rong Chang Abdel Nasser B Singab 《Traditional Medicine Research》 2026年第1期60-74,共15页
Background:Corchorus olitorius L.(Malvaceae)is a green leafy vegetable widely consumed in the Middle East and valued for its rich nutritional content.Its essential oils,an important class of secondary metabolites,are ... Background:Corchorus olitorius L.(Malvaceae)is a green leafy vegetable widely consumed in the Middle East and valued for its rich nutritional content.Its essential oils,an important class of secondary metabolites,are of growing interest for potential use in cosmetics and fragrance industries due to their bioactive properties.Methods:Leaves of C.olitorius cultivated in Egypt were extracted using microwave-assisted hydrodistillation(MAHD)and conventional hydrodistillation(HD).The oils were analyzed by gas chromatography-mass spectrometry(GC-MS)to characterize their chemical profiles.In vitro assays were conducted to evaluate their anti-elastase and anti-collagenase activities,and in silico studies were performed to predict the pharmacokinetic and pharmacodynamic properties of major constituents.Results:GC-MS analysis showed that aldehydes,alkanes,fatty alcohols,fatty acids,and their derivatives were the predominant compound classes in both oils.Notably,oxygenated diterpenes(11.22%)were present exclusively in the MAHD oil,while triterpenoids(16.37%)were found only in the HD oil.The MAHD oil demonstrated stronger In vitro anti-elastase(IC_(50)=42.5μg/mL)and anti-collagenase(IC_(50)=131.5μg/mL)activities compared to the HD oil(IC_(50)=66.7 and 206.8μg/mL,respectively),reflecting an approximate 36.3%improvement in elastase inhibition and 36.4%improvement in collagenase inhibition.In silico docking indicated that the triterpenoidβ-amyrin acetate showed the highest predicted binding affinity for porcine pancreatic elastase(PDB ID:6QEO,ΔG=−8.1 kcal/mol)and collagenase(PDB ID:456C,ΔG=−9.1 kcal/mol)among the major compounds analyzed.Conclusion:These findings demonstrate that MAHD is a greener and more efficient extraction method,yielding oil with enhanced enzyme inhibitory activity compared to conventional HD.The promising anti-elastase and anti-collagenase properties suggest that C.olitorius MAHD oil could serve as a potential candidate for anti-aging cosmetic formulations,following further validation. 展开更多
关键词 Corchorus olitorius essential oils microwave-assisted hydrodistillation Gas chromatography ENZYME COSMETIC
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Preparation and characterization of hollow carambola-shaped silver sulfide microspheres using a microwave-assisted template-free method 被引量:6
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作者 Wei Su Rong Li Yan-Jun Xing 《Chinese Chemical Letters》 SCIE CAS CSCD 2016年第3期451-453,共3页
A simple and convenient method, free of template, has been proposed to synthesize hollow carambolashaped Ag2 S microspheres with Ag NO3, thiourea(TU), Na Cl and diethanolamine as reagents using a microwave-assisted ... A simple and convenient method, free of template, has been proposed to synthesize hollow carambolashaped Ag2 S microspheres with Ag NO3, thiourea(TU), Na Cl and diethanolamine as reagents using a microwave-assisted method, at low temperatures of below 100 ℃. Powder X-ray diffraction(XRD),scanning electron microscopy(FESEM) and high resolution transmission electron microscopy(HRTEM)were employed to characterize the morphology and composition of those microspheres. The results indicated that the hollow carambola-shaped silver sulfide microspheres(with high purity and homogeneous morphology) were prepared by an Ostwald ripening process. A possible formation mechanism of hollow carambola-shaped Ag2 S microspheres was proposed. 展开更多
关键词 Silver sulfide Hollow carambola-shaped microwave-assisted method Template-free
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Optimization of microwave-assisted extraction of bioactive alkaloids from lotus plumule using response surface methodology 被引量:4
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作者 Wei Xiong Xianqiang Chen +3 位作者 Guangping Lv Dejun Hu Jing Zhao Shaoping Li 《Journal of Pharmaceutical Analysis》 CAS 2016年第6期382-388,共7页
In this work,a fast and efficient microwave-assisted extraction(MAE) method was developed to extract main bioactive alkaloids from lotus plumue.To optimize MAE conditions,three main factors were selected using univari... In this work,a fast and efficient microwave-assisted extraction(MAE) method was developed to extract main bioactive alkaloids from lotus plumue.To optimize MAE conditions,three main factors were selected using univariate approach experiments,and then central composite design(CCD).The optimal extraction conditions were as follows:methanol concentration of 65%,microwave power of 200 W,and extraction time of 260 s.A high performance liquid chromatography–diode array detector(HPLC–DAD) method was established to quantitatively analyze these phytochemicals in different lotus plumule samples and in different part of lotus.Chromatographic separation was carried out on an Agilent Zorbax Extend-C_(18) column(4.6 mm×150 mm,3.5 μm).Gradient elution was applied with the mobile phase constituted with 0.1% triethylamine in water(A)and acetonitrile(B):40%-70% B at 0-8 min,70%-100% B at 8–9 min,100% B for 2 min,and then equilibrated with 40% B for 2 min. 展开更多
关键词 LOTUS plumule FUNCTIONAL FOOD microwave-assisted EXTRACTION ALKALOIDS
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Microwave-Assisted Acetylated Lignin Loaded into Cellulose Acetate for Efficient UV-Shielding Films 被引量:1
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作者 Ahmed M.Khalil Samir Kamel 《Journal of Renewable Materials》 2025年第2期401-412,共12页
Developing favorable bio-based polymers that replace petroleum-based plastics is an essential environmental demand.Lignin is a by-product of the chemical pulping industry.It is a natural UV protection ingredient in br... Developing favorable bio-based polymers that replace petroleum-based plastics is an essential environmental demand.Lignin is a by-product of the chemical pulping industry.It is a natural UV protection ingredient in broad-spectrum(UVA and UVB)sunscreens.It could be partially and selectively acetylated in a simple,fast,and more reliable process.In this work,a composite film was prepared with UV-resistant properties through a casting method.Bio-based cellulose acetate(CA)was employed as a major matrix while nano-acetylated kraft lignin(AL-NPs)was used as filler during synthesizing UV-shielding films loaded with various amounts(1–5 wt.%)of AL-NPs.Kraft lignin was acetylated through a simple and fast microwave-assisted process using acetic acid as a solvent and acetylating agent.The physicochemical and morphological characteristics of the prepared films were evaluated using different methods,including scanning electron microscopy(SEM),Fourier Transform Infrared Spectroscopy(FTIR),X-ray diffraction analysis(XRD),mechanical testing and contact angle measurement.The UV-Vis spectroscopy optical investigation of the prepared films revealed that AL-NPs in the CA matrix showed strong UV absorption.This feature demonstrated the effectiveness of our research in developing UV-resistant bio-based polymer films.Hence,the prepared films can be considered as successful candidates to be applied in packaging applications. 展开更多
关键词 Cellulose acetate microwave-assisted acetylation nano lignin acetate UV-SHIELDING
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Comparison of Response Surface Methodology and Artificial Neural Network in Predicting the Microwave-Assisted Extraction Procedure to Determine Zinc in Fish Muscles 被引量:4
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作者 Mansour Ghaffari Moghaddam Mostafa Khajeh 《Food and Nutrition Sciences》 2011年第8期803-808,共6页
In this paper, the estimation capacities of the response surface methodology (RSM) and artificial neural network (ANN), in a microwave-assisted extraction method to determine the amount of zinc in fish samples were in... In this paper, the estimation capacities of the response surface methodology (RSM) and artificial neural network (ANN), in a microwave-assisted extraction method to determine the amount of zinc in fish samples were investigated. The experiments were carried out based on a 3-level, 4-variable Box–Behnken design. The amount of zinc was considered as a function of four independent variables, namely irradiation power, irradiation time, nitric acid concentration, and temperature. The RSM results showed the quadratic polynomial model can be used to describe the relationship between the various factors and the response. Using the ANN analysis, the optimal configuration of the ANN model was found to be 4-10-1. After predicting the model using RSM and ANN, two methodologies were then compared for their predictive capabilities. The results showed that the ANN model is much more accurate in prediction as compared to the RSM. 展开更多
关键词 Artificial Neural Network Response Surface methodology Box-Behnken Design microwave-assisted Extraction PREDICTIVE CAPABILITY
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High efficient oxygen reduction performance of Fe/Fe3C nanoparticles in situ encapsulated in nitrogen-doped carbon via a novel microwave-assisted carbon bath method 被引量:2
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作者 Mincong Liu Xue Yin +7 位作者 Xuhong Guo Libing Hu Huifang Yuan Gang Wang Fu Wang Long Chen Lili Zhang Feng Yu 《Nano Materials Science》 CAS 2019年第2期131-136,共6页
Fe-based carbon materials are widely considered promising to replace Pt/C as next-generation electrocatalysts towards oxygen reduction reaction (ORR). However, the preparation of Fe-based carbon materials is still car... Fe-based carbon materials are widely considered promising to replace Pt/C as next-generation electrocatalysts towards oxygen reduction reaction (ORR). However, the preparation of Fe-based carbon materials is still carried out by conventional heating method (CHM). Herein, a novel microwave-assisted carbon bath method (MW-CBM) was proposed, which only took 35 min to synthesize Fe/Fe3C nanoparticles encapsulated in N-doped carbon layers derived from Prussian blue (PB). The catalyst contained large specific surface area and mesoporous structure, abundant Fe-Nx and C–N active sites, unique core-shell structure. Due to the synergistic effects of these features, the as-prepared Fe/Fe3C@NC-2 displayed outstanding ORR activity with onset potential of 0.98 VRHE and halfwave potential of 0.87 VRHE, which were more positive than 20 wt.% Pt/C (0.93 VRHE and 0.82 VRHE). Besides, Fe/Fe3C@NC-2 gave a better stability and methanol tolerance than Pt/C towards ORR in alkaline media, too. 展开更多
关键词 Fe/Fe3C NANOPARTICLES Prussian blue Microwave CARBON BATH method Oxygen reduction reaction
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Catalytic performance and synthesis of a Pt/graphene-TiO_2 catalyst using an environmentally friendly microwave-assisted solvothermal method 被引量:1
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作者 Min Wang Zhongwei Wang +2 位作者 Lu Wei Jianwei Li Xinsheng Zhao 《Chinese Journal of Catalysis》 CSCD 北大核心 2017年第10期1680-1687,共8页
A Pt/graphene‐TiO2catalyst was prepared by a microwave‐assisted solvothermal method and was characterized by X‐ray diffraction,scanning electron microscopy,transmission electron microscopy,cyclic voltammetry,and li... A Pt/graphene‐TiO2catalyst was prepared by a microwave‐assisted solvothermal method and was characterized by X‐ray diffraction,scanning electron microscopy,transmission electron microscopy,cyclic voltammetry,and linear sweep voltammetry.The cubic TiO2particles were approximately60nm in size and were distributed on the graphene sheets.The Pt nanoparticles were uniformly distributed between the TiO2particles and the graphene sheet.The catalyst exhibited a significant improvement in activity and stability towards the oxygen reduction reaction compared with Pt/C,which resulted from the high electronic conductivity of graphene and strong metal‐support interactions. 展开更多
关键词 Microwave‐assisted solvothermal method Cube TiO2 Graphene‐TiO2 Oxygen reduction reaction
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Using GC to determinate polychlorinated biphenyls in soil after pretreated with microwave-assisted alkaline degradation method
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作者 何小青 李攻科 +1 位作者 罗美中 张展霞 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2006年第5期549-553,共5页
A new and simple microwave-assisted alkaline degradation (MAAD) method for the elimination of organoehlorine-pesticide interference on the determination of polychlorinated biphenyls (PCBs) in soil by GC is present... A new and simple microwave-assisted alkaline degradation (MAAD) method for the elimination of organoehlorine-pesticide interference on the determination of polychlorinated biphenyls (PCBs) in soil by GC is presented. Under the optimal conditions, the interference of α- HCH, β- HCH, γ -HCH,δ -HCH, o. p' - DDT, p. p' - DDD and p. p' - DDT could be eliminated completely, and p. p' - DDE, Aldrin and Dieldrin could be partially eliminated; however, Dieldrin could be completely eliminated by using concentrated sulphurie acid. The method was evaluated by analyzing the spiked-soil sample. The mean recovery obtained was 84. 1% and the Relative Standard Deviation (RSD) was 2. 7%. Experimental results also indicate that the degradation of the interference and the extraction of the target analytes, PCBs, could be carried out simuhaneously. Compared with the traditional methods, the MAAD method is a rapid, efficient and solvent-saving method, 展开更多
关键词 microwave-assisted alkaline degradation (MAAD-) organochlorine pesticides (()Ps) polychlori-nated biphenyls (PCBs) gas chromatography (GC)
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Structure and Photocatalytic Performance of Zr4+Doped Bi2WO6 Synthesized by Fast Microwave-assisted Hydrothermal Method
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作者 田浩 王艳芬 +3 位作者 刘银 奚新国 赵景川 焦宝祥 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第5期751-760,共10页
Zr4+ doped Bi2WO6 was prepared by a fast microwave-assisted hydrothermal method and used for photocatalytic degradation of organic dyes. The as-prepared samples were characterized by X-ray diffraction(XRD), transmi... Zr4+ doped Bi2WO6 was prepared by a fast microwave-assisted hydrothermal method and used for photocatalytic degradation of organic dyes. The as-prepared samples were characterized by X-ray diffraction(XRD), transmission electron microscopy(TEM) and UV-Vis spectroscopy. The results indicate that cell volume of Bi2WO6 has a slight increase dependent on the substitution of W6+ by Zr4+ with increasing the Zr doping amount. The photocatalytic performance of Zr4+ doped Bi2WO6 was evaluated by the photodegradation of MO under visible light irradiation. Compared with samples obtained with traditional hydrothermal method as well as pure Bi2WO6, an obviously improved photocatalytic efficiency of Zr4+ doped Bi2WO6 is achieved by this microwave-assisted hydrothermal way. The 3% Zr doped Bi2WO6 sample exhibited the best photocatalytic activity, which is probably because of the appropriate proportion of components and optimum amount of oxygen vacancies of the sample. 展开更多
关键词 microwave-assisted BieWO6 Zr4+ doped photocatalytic
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Study on the effect of preparation method on denitration performance of Co-modified Ce/TiO_(2) catalyst
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作者 YU Chao ZHANG Boya +2 位作者 SHEN Kai HAN Yuxuan ZHANG Yaping 《燃料化学学报(中英文)》 北大核心 2026年第3期79-91,共13页
This study systematically conducted preparation optimization and performance investigations on Co-modified Ce/TiO_(2) catalysts,with a focus on examining how preparation methods and Co loading regulate the catalyst’s... This study systematically conducted preparation optimization and performance investigations on Co-modified Ce/TiO_(2) catalysts,with a focus on examining how preparation methods and Co loading regulate the catalyst’s low-temperature denitrification activity.After identifying optimal preparation parameters via condition screening,multiple characterization techniques-including BET,XRD,XPS,H_(2)-TPR and in situ DRIFTS-were employed to deeply analyze the catalyst’s physicochemical properties and reaction mechanism.Results demonstrated that compared to the impregnation and co-precipitation methods,the Ce-Co_(0.025)/TiO_(2)-SG catalyst(prepared by the sol-gel method with a Co/Ti mass ratio of 0.025)exhibited significantly superior denitrification activity:NO conversion remained stably above 95%in the 225−350℃ temperature range,and it displayed high N_(2) selectivity.Characterization analysis revealed that abundant surface oxygen vacancies,a high proportion of Ce^(3+) species,and prominent acidic sites collectively contributed to enhancing its low-temperature denitrification performance.This work provides reference value for the development of highly efficient low-temperature denitrification catalysts. 展开更多
关键词 preparation method Co Ce/TiO_(2) low-temperature denitration NH3-SCR
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A New Inversion-free Iterative Method for Solving the Nonlinear Matrix Equation and Its Application in Optimal Control
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作者 GAO Xiangyu XIE Weiwei ZHANG Lina 《应用数学》 北大核心 2026年第1期143-150,共8页
In this paper,we consider the maximal positive definite solution of the nonlinear matrix equation.By using the idea of Algorithm 2.1 in ZHANG(2013),a new inversion-free method with a stepsize parameter is proposed to ... In this paper,we consider the maximal positive definite solution of the nonlinear matrix equation.By using the idea of Algorithm 2.1 in ZHANG(2013),a new inversion-free method with a stepsize parameter is proposed to obtain the maximal positive definite solution of nonlinear matrix equation X+A^(*)X|^(-α)A=Q with the case 0<α≤1.Based on this method,a new iterative algorithm is developed,and its convergence proof is given.Finally,two numerical examples are provided to show the effectiveness of the proposed method. 展开更多
关键词 Nonlinear matrix equation Maximal positive definite solution Inversion-free iterative method Optimal control
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Broadband ground motion simulation and analysis of a near-fault 3D basin-mountain coupling site based on the hybrid method
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作者 Liu Zhongxian Tang Kang +2 位作者 Li Chengcheng Yuan Xiaoming Zhang Hai 《Earthquake Engineering and Engineering Vibration》 2026年第1期87-110,共24页
This study presents an effective hybrid simulation approach for simulating broadband ground motion in complex near-fault locations.The approach utilizes a deterministic approach based on the spectral element method(SE... This study presents an effective hybrid simulation approach for simulating broadband ground motion in complex near-fault locations.The approach utilizes a deterministic approach based on the spectral element method(SEM),which is used to simulate low-frequency ground motion(f<1 Hz)by incorporating an innovative efficient discontinuous Galerkin(DG)method for grid division to accurately model basin sedimentary layers at reduced costs.It also introduces a comprehensive hybrid source model for high-frequency random scattering and a nonlinear analysis module for basin sedimentary layers.Deterministic outcomes are combined with modified three-dimensional stochastic finite fault method(3D-EXSIM)simulations of high-frequency ground motion(f>1 Hz).A fourth-order Butterworth filter with zero phase shift is employed for time-domain filtering of low-and high-frequency time series at a crossover frequency of 1 Hz,merging the low and high-frequency ground motions into a broadband time series.Taking an Ms 6.8 Luding earthquake,as an example,this hybrid method was used for a rapid and efficient simulation analysis of broadband ground motion in the region.The accuracy and efficiency of this hybrid method were verified through comparisons with actually observed station data and empirical attenuation curves.Deterministic method simulation results revealed the effects of mountainous topography,basin effects,nonlinear effects within the basin’s sedimentary layers,and a coupling interaction between the basin and the mountains.The findings are consistent with similar studies,showing that near-fault sedimentary basins significantly focus and amplify strong ground motion,and the soil’s nonlinear behavior in the basin influences ground motion to varying extents at different distances from the fault.The mountainous topography impacts the basin’s response to ground motion,leading to barrier effects.This research provides a scientific foundation for seismic zoning,urban planning,and seismic design in nearfault mountain basin regions. 展开更多
关键词 hybrid ground motion simulation method spectral element method three-dimensional stochastic finite fault method near-fault basin-mountain coupling effect basin effect nonlinear effect
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Establishment of a Determination Method for Fruit Texture in Chieh-qua Using Texture Analyzer
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作者 Ying WANG Xuan DU Na LIU 《Agricultural Biotechnology》 2026年第1期54-59,共6页
[Objectives]This study was conducted to establish a quantitative assessment method for the textural quality of chieh-qua fruit.[Methods]Using two modes of a texture analyzer,namely TPA(texture profile analysis)and pun... [Objectives]This study was conducted to establish a quantitative assessment method for the textural quality of chieh-qua fruit.[Methods]Using two modes of a texture analyzer,namely TPA(texture profile analysis)and puncture,the index data of the fruit were obtained by setting different trigger forces,deformation levels,test speeds,as well as puncture speeds and puncture depths.The data included TPA hardness,adhesiveness,springiness,cohesiveness,gumminess,chewiness,resilience,as well as skin hardness,skin toughness,flesh hardness,fracturability,and compactness.[Results]Different deformation levels had a significant impact on all parameters.Hardness,adhesiveness,gumminess and chewiness showed a trend of first increasing and then decreasing with the deformation level increasing.When the deformation level was 30%,the adhesiveness,gumminess and chewiness reached their maximum values.When the deformation level was 50%,TPA hardness reached its maximum.When the compression speed was 3 mm/s,the measured values of TPA hardness,adhesiveness,chewiness,and resilience were at their maximums.The skin hardness varied significantly under different trigger forces.When the trigger force was 15 g,the skin hardness reached a maximum value of 944.63 g,and the skin toughness,flesh hardness,fracturability,and compactness also reach their maximum values respectively.When the puncture depth was 12 mm,the flesh hardness and skin toughness reached their maximums of 682.51 g and 1.82 mm,respectively.In the TPA mode,the flesh hardness of chieh-qua showed an extremely significant negative correlation with springiness,cohesiveness,and resilience(P<0.01).The fruit fracturability detected by puncture had an extremely significant positive correlation with compactness(P<0.01).[Conclusions]The evaluation method for measuring chieh-qua texture by combining TPA and the puncture mode could accurately and quantitatively reflect the differences in the flesh texture quality of chieh-qua.The optimal parameters for texture measurement of chieh-qua fruit were determined as a 15 g trigger force with 50%deformation and a 3 mm/s compression speed in TPA mode,and a 15 g trigger force with a 12 mm puncture depth in puncture mode.Puncture speed was found to have no significant effect on the texture indices of chieh-qua. 展开更多
关键词 CHIEH-QUA Texture analyzer Texture quality Determination method
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A novel scaling method for the elastic ring supporting structure of an aero-engine rotor system: analytical and experimental investigations
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作者 Lei LI Tianyue MA +4 位作者 Zhong LUO Dongwu GAO Xiangdong GE Hui MA Shibin WANG 《Applied Mathematics and Mechanics(English Edition)》 2026年第1期1-18,共18页
The testing of large structures is limited by high costs and long cycles, making scaling methods an attractive solution. However, the scaling process of elastic rings introduces complexities in multi-parameter geometr... The testing of large structures is limited by high costs and long cycles, making scaling methods an attractive solution. However, the scaling process of elastic rings introduces complexities in multi-parameter geometric distortions, leading to a diminution in the predictive accuracy of the distorted similitude. To address this challenge, this study formulates a novel set of scaling laws, tailored to account for the intricate geometric distortions associated with elastic rings. The proposed scaling laws are formulated based on the intrinsic deformation characteristics of elastic rings, rather than the traditional systemic governing equations. Numerical and experimental cases are conducted to assess the efficacy and precision of the proposed scaling laws, and the obtained results are compared with those achieved by traditional methods. The outcomes demonstrate that the scaling laws put forth by this study significantly enhance the predictive capabilities for deformations of elastic rings. 展开更多
关键词 rotor system AERO-ENGINE elastic ring scaling method supporting structure
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Multiphysics Implicit Coupling Method for Fluid,Particles,and Large-Deformation Structures
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作者 Xiangxiang Wang Hualong Xie +3 位作者 Yue Yu Min Li Yubin Wang Fei Xing 《Computer Modeling in Engineering & Sciences》 2026年第2期367-401,共35页
This study presents an implicit multiphysics coupling method integrating Computational Fluid Dynamics(CFD),the Multiphase Particle-in-Cell(MPPIC)model,and the Finite Element Method(FEM),implemented with OpenFOAM,Calcu... This study presents an implicit multiphysics coupling method integrating Computational Fluid Dynamics(CFD),the Multiphase Particle-in-Cell(MPPIC)model,and the Finite Element Method(FEM),implemented with OpenFOAM,CalculiX,and preCICE to simulate fluid-particle-structure interactions with large deformations.Mesh motion in the fluid field is handled using the radial basis function(RBF)method.The particle phase is modeled by MPPIC,where fluid-particle interaction is described through momentum exchange,and inter-particle collisions are characterized by collision stress.The structural field is solved by nonlinear FEM to capture large deformations induced by geometric nonlinearity.Coupling among fields is realized through a partitioned,parallel,and non-intrusive iterative strategy,ensuring stable transfer and convergence of interface forces and displacements.Notably,the influence of particles on the structure is not direct but mediated by the fluid,while structural motion directly affects particle dynamics.The results demonstrate that the proposed approach effectively captures multiphysics interaction processes and provides a valuable reference for numerical modeling of coupled fluid-particle-structure systems. 展开更多
关键词 Fluid-particle-structure interaction large deformation partitioned method non-intrusive coupling
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A Cost-Effective Approach to Precisely Estimate Singlet-Triplet Energy Gaps in MR-TADF Molecules:Combining Delta Self-Consistent Field and Time-Dependent Density Functional Theory Methods
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作者 Qian Jina Dong Wang 《Chinese Journal of Chemical Physics》 2026年第1期41-50,I0021-I0032,I0042,共23页
As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency... As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters. 展开更多
关键词 Organic light-emitting diode Multiple resonance thermally activated delayed fluorescence emitter Single-triplet energy gap Delta self-consistent field method Time-de-pendent density functional theory method
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Healthcare professionals’perspectives on disclosure of diagnosis and related issues in childhood cancer:A mixed methods systematic review
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作者 Run Xie Xiaoyan Huang +4 位作者 Yiran Du Ying Gu Qiongfang Kang Hongsheng Wang Daqian Zhu 《International Journal of Nursing Sciences》 2026年第1期96-104,I0006,共10页
Objectives This review aimed to systematically synthesize the available research on the disclosure of diagnosis and related issues in childhood cancer from the perspectives of healthcare professionals,with the goal of... Objectives This review aimed to systematically synthesize the available research on the disclosure of diagnosis and related issues in childhood cancer from the perspectives of healthcare professionals,with the goal of informing the optimization of disclosure processes and meeting the communication needs of affected families.Methods In accordance with the Joanna Briggs Institute(JBI)methodology for mixed methods systematic reviews,the convergent segregated approach was used in this review.Articles were retrieved from 11 databases,including PubMed,Web of Science,CINAHL,CENTRAL,Embase,Ovid/Medline,PsycINFO,PsycArticles,Scopus,ERIC,and China National Knowledge Infrastructure(CNKI).The quality of the selected articles was assessed using the Mixed Method Appraisal Tool(MMAT).The review protocol was registered on PROSPERO(CRD42024542746).Results A total of 21 studies from 10 countries were included.Their methodological quality was generally medium to high,with MMAT scores ranging from 60%to 100%.The synthesis yielded three core themes:1)the spectrum of professional and societal attitudes toward disclosure;2)the dynamic practices of navigating disclosure amid uncertainty,including timing and environment,stakeholders,and content of disclosure;and 3)factors influencing disclosure,including children’s,parental,healthcare professionals’,and socio-cultural factors.Conclusions This review synthesized the perspectives and experiences of healthcare professionals regarding disclosure in childhood cancer,highlighting the complexity and multidimensional nature of this process in clinical practice.Future research should further investigate the experiences and needs of children and their parents,explore cultural variations in disclosure practices,develop context-appropriate assessment tools,and construct multidimensional intervention strategies to enhance the humanistic care and professional effectiveness of the disclosure process. 展开更多
关键词 Communication CANCER DISCLOSURE Healthcare professionals Mixed methods PEDIATRIC Systematic review
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On the Use of the Nelder-Mead Simplex Method in Control Design and Systems Theory
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作者 Laura Menini Corrado Possieri Antonio Tornambe 《IEEE/CAA Journal of Automatica Sinica》 2026年第1期186-204,共19页
The Nelder-Mead simplex method is a well-known algorithm enabling the minimization of functions that are not available in closed-form and that need not be differentiable or convex.Furthermore,it is particularly parsim... The Nelder-Mead simplex method is a well-known algorithm enabling the minimization of functions that are not available in closed-form and that need not be differentiable or convex.Furthermore,it is particularly parsimonious on the number of function evaluations,thus making it preferable to convex optimization paradigms in the case,common when dealing with control design problems,that the objective function of the optimization problem is non-differentiable,non-convex,and its closed-form is not available or difficult to be computed analytically.The main goal of this paper is to show how the joint use of the Nelder-Mead simplex method and the Morrison algorithm can be successfully used to solve relevant and challenging control problems that cannot be easily solved using analytic methods.In particular,it is shown how the problems of strong stabilization,static output feedback stabilization,and design of robust controllers having fixed structure can be framed as optimization problems,which,in turn,can be efficiently solved by coupling the two above mentioned algorithms.The performance of this procedure is compared with state-of-the-art techniques on dozens of static output feedback benchmark case studies,and its effectiveness is demonstrated by several examples. 展开更多
关键词 Optimization method robust controller static output feedback strong stabilizability
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Investigation of equivalent strength parameters of soil-rock mixture using numerical manifold method
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作者 Junfeng Li Yongtao Yang +2 位作者 Yang Xia Hong Zheng Shuilin Wang 《Journal of Rock Mechanics and Geotechnical Engineering》 2026年第1期637-650,共14页
As binary geological media,soil-rock mixtures(SRMs)exhibit a distinct gradational composition,leading to their unique mechanical behaviors.To appraise the stability of SRM slopes,it is essential to determine equivalen... As binary geological media,soil-rock mixtures(SRMs)exhibit a distinct gradational composition,leading to their unique mechanical behaviors.To appraise the stability of SRM slopes,it is essential to determine equivalent parameters of SRMs,which are typically obtained through experimental and numerical methods.In contrasted to other numerical methods,the numerical manifold method(NMM)is more effective in addressing SRM problems.This is because the high-precision regular mathematical meshes in NMM can be used without aligning with the soil-rock interfaces and boundaries of SRMs.In the current research,the equivalent strength parameters of SRMs,i.e.the equivalent cohesion ce and internal friction angleϕ_(e),are determined using NMM.Initially,an NMM triaxial numerical model is established and validated based on triaxial experiments.Subsequently,the soil and rock parameters are derived through parameter inversion.Moreover,the impacts of rock content,size,shape and rock blocks'major-axis orientation on ce andϕ_(e) of SRMs are thoroughly examined using the NMM triaxial numerical model.Additionally,a fitting function is proposed to linkϕ_(e) to the rock content and size of SRMs.When other influencing factors are fixed,the above fitting model leads to the following conclusions:(1)the predictedϕ_(e) of SRMs increase with the increase of rock content;and(2)SRM samples with smaller rocks display a higher predictedϕ_(e). 展开更多
关键词 Soil-rock mixtures Equivalent strength parameters Numerical manifold method
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Subtitle Translation Methods of The Good Wife From Functional Equivalence Perspective
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作者 WANG Ya-kun BAO De-wang 《Journal of Literature and Art Studies》 2026年第1期26-30,共5页
The Good Wife is an American TV series that focuses on women’s independence,politics,and law.The drama has been remade in China,Japan,and South Korea.This research aims to use Nida’s Functional Equivalence Theory to... The Good Wife is an American TV series that focuses on women’s independence,politics,and law.The drama has been remade in China,Japan,and South Korea.This research aims to use Nida’s Functional Equivalence Theory to analyze the methods of its English-to-Chinese subtitle translation by considering social,cultural,and historic backgrounds between China and America.After data collection and case analysis,the study found that:(1)Five major translation methods are adopted in the subtitle translation of The Good Wife.They are free translation,variation,literal translation,addition,and omission.Among them,free translation is the most frequently used,while omission is used least.(2)The subtitle translation of films and TV series is limited by time and space restrictions,social-cultural differences,and other factors.When translating,translators should try to use humorous words,euphemism,intonation,and other ways,and combine different methods such as literal translation,free translation,variation,addition,omission,and other methods to seek equivalence both in the meaning and function of subtitles under the guidance of Functional Equivalence Theory. 展开更多
关键词 subtitle translation Functional Equivalence Theory The Good Wife translation methods
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