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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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Journal of Energy Chemistry 2025年第1期100卷 259-272页

作者： Da Wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai Wanrong Guo Tuo Zheng College of Materials Science and Engineering Liaoning Technical University Faculty of Chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

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Artificial Circulation System Algorithm:A Novel Bio-Inspired Algorithm

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Computer Modeling in Engineering & Sciences 2025年第1期142卷 635-663页

作者： NerminÖzcan Semih Utku Tolga Berber Department of Biomedical Technologies Dokuz Eylül UniversityIzmir35390Turkey Department of Biomedical Engineering Iskenderun Technical UniversityIskenderun31200Turkey Department of Computer Engineering Dokuz Eylül UniversityIzmir35390Turkey Department of Statistics and Computer Sciences Karadeniz Technical UniversityTrabzon61080Turkey

Metaheuristics are commonly used in various fields,including real-life problem-solving and engineering appli*** present work introduces a novel metaheuristic algorithm named the Artificial Circulatory System Algorithm(ACSA).The control of the circulatory system inspires it and mimics the behavior of hormonal and neural regulators involved in this *** work initially evaluates the effectiveness of the suggested approach on 16 two-dimensional test functions,identified as classical benchmark *** method was subsequently examined by application to 12 CEC 2022 benchmark problems of different ***,the paper evaluates ACSA in comparison to 64 metaheuristic methods that are derived from different approaches,including evolutionary,human,physics,and ***,a sequence of statistical tests was undertaken to examine the superiority of the suggested algorithm in comparison to the 7 most widely used algorithms in the existing *** results show that the ACSA strategy can quickly reach the global optimum,avoid getting trapped in local optima,and effectively maintain a balance between exploration and *** outperformed 42 algorithms statistically,according to post-hoc *** also outperformed 9 algorithms *** study concludes that ACSA offers competitive solutions in comparison to popüler methods.

关键词： Bio-inspired evolutionary heuristic metaheuristic optimization

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Comparative chemical sensor for detection of chromium(Ⅵ) in aqueous solution

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Optoelectronics Letters 2025年第1期21卷 21-27页

作者： Sura H.AL-REKABI A.A.ALWAHIB Electrical Technique Department Al Suwayrah Technical Institute Middle Technical University Laser and Optoelectronics Department University of Technology-Iraq

A process for purifying aqueous solutions containing heavy and toxic metals such as chromium（Cr） has been investigated. One of the extremely harmful pollutants in rivers and seawater is the heavy metal ions due to their direct impacts on human, animals and plants are hexavalent Cr（Ⅵ）. Consequently, highly sensitive sensor to detect Cr is essential. Surface plasmon resonance（SPR） technique has attracted huge research interest in detecting heavy metals specifically. In this study, three types of prism-based SPR sensor, gold（Au）/silver（Ag）, Au/polyaniline（PANI） and Au/titanium dioxide（TiO2） nanostructured films, are investigated as potential sensing material to detect the presence of Cr（Ⅵ） ions in water. The base Au layer with thickness of 48.3 nm is deposited on a glass slide for all sensors. For Au/Ag, Au/PANI nanofibers and Au/TiO2sensor films, the Cr（Ⅵ） concentration is varied from 1 ppm to 15 ppm with sensitivity of 0.270 °ppm-1, 0.082 °ppm-1and 0.039 °ppm-1, respectively. Based on these results, the Au/PANI nanofibers are the most sensitive to Cr（Ⅵ） among the tested sensing materials.

关键词： Titanium dioxide

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Machine Learning Techniques in Predicting Hot Deformation Behavior of Metallic Materials

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Computer Modeling in Engineering & Sciences 2025年第1期142卷 713-732页

作者： Petr Opela Josef Walek Jaromír Kopecek Department of Metallurgical Technologies Faculty of Materials Science and TechnologyVSB–Technical University of OstravaOstrava70800Czech Republic FZU—Institute of Physics of the Czech Academy of Sciences Prague18200Czech Republic

In engineering practice,it is often necessary to determine functional relationships between dependent and independent *** relationships can be highly nonlinear,and classical regression approaches cannot always provide sufficiently reliable ***,Machine Learning(ML)techniques,which offer advanced regression tools to address complicated engineering issues,have been developed and widely *** study investigates the selected ML techniques to evaluate their suitability for application in the hot deformation behavior of metallic *** ML-based regression methods of Artificial Neural Networks(ANNs),Support Vector Machine(SVM),Decision Tree Regression(DTR),and Gaussian Process Regression(GPR)are applied to mathematically describe hot flow stress curve datasets acquired experimentally for a medium-carbon *** the GPR method has not been used for such a regression task before,the results showed that its performance is the most favorable and practically unrivaled;neither the ANN method nor the other studied ML techniques provide such precise results of the solved regression analysis.

关键词： Machine learning Gaussian process regression artificial neural networks support vector machine hot deformation behavior

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Novel Mycelium-Based Biocomposites (MBB) as Building Materials

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Journal of Renewable Materials 2020年第9期8卷 1067-1076页

作者： Zinta Zimele Ilze Irbe Juris Grinins Oskars Bikovens Anrijs Verovkins Diana Bajare riga technical university RigaLV-1658Latvia Latvian State Institute of Wood Chemistry RigaLV-1006Latvia

Novel mycelium-based biocomposites(MBB)were obtained from local agricultural(hemp shives)and forestry(wood chips)by-products which were bounded together with natural growth of fungal *** a result,hemp mycocomposites(HMC)and wood mycocomposites(WMC)were ***,water absorption and biodegradation properties of MBB were *** were characterized also by ash content and elemental *** results of MBB were compared with the reference materials such as the commercial MBB material manufactured by Ecovative®Design(EV),hemp magnesium oxychloride concrete(HC)and cemented wood wool panel(CW),manufactured by CEWOOD®.The mechanical properties of HMC and WMC showed that the bending strength difference was about 30%,with a better result for *** strength was better for WMC by about 60%compared to that of *** mechanical strength of HMC and HC materials was equal;both materials contained hemp shives but differed by the binding *** absorption and volumetric swelling tests showed that HMC and WMC could be considered as potential *** content and elemental analysis showed that reference materials(CW,HC)contained significant amounts of inorganic compounds that decreased the biodegradation rate,compared to the case of HMC and WMC *** biodegradation results of HMC and WMC,after 12 weeks,revealed a mass loss(ML)above 70%,while in the case of EV,HC and CW,it was about 60%,17%and only 6%,*** were completely biodegradable.

关键词： Mycelium-based biocomposites(MBB) mechanical properties water absorption biodegradation

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Numerical simulation of squat reinforced concrete wall strengthened by FRP composite material

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Frontiers of Structural and Civil Engineering 2016年第4期10卷 445-455页

作者： Ali KEZMANE Said BOUKAIS Mohand Hamizi Department of Civil Engineering Tizi-Ouzou University Tizi Ouzou 15000 Algeria Department of Civil engineering Riga Technical University Riga LV-1658 Latvia

The advanced design rules and the latest known earthquakes, have imposed a strengthening of reinforced concrete structures. Many research works and practical achievements of the application of the external reinforcement by using FRP composite materials have been particularly developed in the recent years. This type of strengthening seems promising for the seismic reinforcement of buildings. Among of the components of structures that could affect the stability of the structure in case of an earthquake is the reinforced concrete walls, which require in many cases a strengthening, especially in case where the diagonal cracks can be developed. The intent of this paper is to present a numerical simulation of squat reinforced concrete wall strengthened by FRP composite material （carbon fiber epoxy）. The intent of this study is to perform finite element model to investigate the effects of such reinforcement in the squat reinforced concrete walls. Taking advantage of a commercial finite element package ABAQUS code, three-dimensional numerical simulations were performed, addressing the parameters associated with the squat reinforced concrete walls. An elasto-plastic damage model material is used for concrete, for steel, an elastic-plastic behavior is adopted, and the FRP composite is considered unidirectional and orthotropic. The obtained results in terms of displacements, stresses, damage illustrate clearly the importance of this strengthening strategy.

关键词： simulation strengthening reinforced concrete wall squat wall FRP composite material damage Abaqus

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Plasma-Chemical Synthesis of Nanosized Powders-Nitrides,Carbides,Oxides,Carbon Nanotubes and Fullerenes

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Plasma Science and Technology 2012年第11期14卷 980-995页

作者： Katerina ZAHARIEVA Gheorghi VISSOKOV Janis GRABIS Slavcho RAKOVSKY Institute of Catalysis Bulgarian Academy of Sciences Institute of Inorganic Chemistry Riga Technical University

In this article the plasma-chemical synthesis of nanosized powders （nitrides, car- bides, oxides, carbon nanotubes and fullerenes） is reviewed. Nanosized powders - nitrides, carbides, oxides, carbon nanotubes and fullerenes have been successfully produced using different techniques, technological apparatuses and conditions for their plasma-chemical synthesis.

关键词： plasma nanosized powders nitrides carbides oxides carbon nanotubes,fullerenes

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Sudoku of porous, injectable calcium phosphate cements – Path to osteoinductivity

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Bioactive Materials 2022年第11期7卷 109-124页

作者： Agneta Vezenkova Janis Locs Rudolfs Cimdins riga Biomaterials Innovations and Development Centre of RTU Institute of Genera Chemical EngineeringFaculty of Materials Science and Applied ChemistryRiga Technical UniversityPulka Street 3LV-1007RigaLatvia Baltic Biomaterials Centre of Excellence Headquarters at Riga Technical UniversityRigaLatvia

With the increase of global population,people’s life expectancy is growing as *** tend to live more active lifestyles and,therefore,trauma generated large defects become more *** of tumour resection or pathological conditions and complex orthopaedic issues occur more frequently increasing necessity for bone *** of calcium phosphate cements(CPCs)is comparable to the chemical structure of bone *** ability to self-set and resorb in vivo secures a variety of potential applications in bone *** the years-long research and several products already reaching the market,finding the right properties for calcium phosphate cement to be osteoinductive and both injectable and suitable for clinical use is still a *** article is focused on injectable,porous CPCs,reviewing the latest developments on the path toward finding osteoinductive material,which is suitable for injection.

关键词： Calcium phosphate cements Bone cements Bone regeneration Osteoinductivity

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Injectable bone cements:What benefits the combination of calcium phosphates and bioactive glasses could bring?

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Bioactive Materials 2023年第1期19卷 217-236页

作者： Öznur Demir-Oguz Aldo R.Boccaccini Dagnija Loca Rudolfs Cimdins riga Biomaterials Innovations and Development Centre of RTU Institute of General Chemical EngineeringFaculty of Materials Science and Applied ChemistryRiga Technical UniversityPulka St 3RigaLV-1007Latvia Baltic Biomaterials Centre of Excellence Headquarters at Riga Technical UniversityRigaLatvia Institute of Biomaterials Department of Materials Science and EngineeringUniversity of Erlangen-Nuremberg91058ErlangenGermany

Out of the wide range of calcium phosphate(CaP)biomaterials,calcium phosphate bone cements(CPCs)have attracted increased attention since their discovery in the 1980s due to their valuable properties such as bioactivity,osteoconductivity,injectability,hardening ability through a low-temperature setting reaction and *** numerous researches have been performed to enhance the properties of ***,low mechanical performance of CPCs limits their clinical application in load bearing regions of ***,the in vivo resorption and replacement of CPC with new bone tissue is still controversial,thus further improvements of high clinical importance are *** glasses(BGs)are biocompatible and able to bond to bone,stimulating new bone growth while dissolving over *** the last decades extensive research has been performed analyzing the role of BGs in combination with different ***,the focal point of this review paper is to summarize the available research data on how injectable CPC properties could be improved or affected by the addition of BG as a secondary powder *** was found that despite the variances of setting time and compressive strength results,desirable injectable properties of bone cements can be achieved by the inclusion of BGs into *** published data also revealed that the degradation rate of CPCs is significantly improved by BG ***,the presence of BG in CPCs improves the in vitro osteogenic differentiation and cell response as well as the tissue-material interaction in vivo.

关键词： Calcium phosphate Bioactive glass Injectable bone cements Bone regeneration Calcium phosphate bone cements

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Synthesis of Photoactive Compounds from Tall Oil Fatty Acids

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Journal of Renewable Materials 2020年第9期8卷 1077-1089页

作者： Beatrise Sture Mikelis Kirpluks Sergejs Gaidukovs Edgars Vanags Latvian State Institute of Wood Chemistry Polymer LaboratoryRigaLV-1006Latvia riga technical university Faculty of Applied Chemistry and Material ScienceInstitute of Polymer MaterialsRigaLV-1048Latvia

Photocurable systems are more effective,faster and require less energy than conventional thermal curing *** facilitate the ongoing transition toward a biobased economy,photoactive compounds were synthesized from tall oil fatty acids(TOFA)which is a by-product from wood *** this study,photoactive monomers were synthesized by two different chemical pathways using oleic acid and TOFA as raw ***,double bonds present in TOFA were epoxidized,followed by epoxy ring-opening with acrylic acid which introduced photoactive functional groups into the fatty acid *** and final products were analysed using titration methods(acidic value,epoxy value,iodine value)and *** preferred final product(3-acryloyloxy-2-hydroxypropyl)-9-hydroxy-10-acryoyloxystearate(Acr-St)was synthesized by both *** the case of oleic acid,a compound of Acr-St was yielded,while in case of TOFA,the Acr-St was present in mixture along with TOFA acryloyloxy derivates(***.).The final products were photopolymerized using UV irradiation(396 nm)and as a photoinitiator 3 wt%solution of TPO(2,4,6–trimethylbenzoyl diphenylphosphine oxide)was ***,only the synthesis using oleic acid yielded a photocurable compound.

关键词： Photopolymerization TOFA acrylic acid renewable materials

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