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Machine learning empowers efficient design of ternary.organic solar cells with PM6 donor

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Journal of Energy.chemistry 2025年第1期100卷 337-347页

作者： Kiran A.Nirmal Tukaram D.Dongale Santosh S.Sutar Atul c.Khot Tae Geun Kim School of Electrical Engineering Korea UniversityAnam-ro 145Seongbuk-guSeoulRepublic of Korea computational Electronics and Nanoscience Research Laboratory School of Nanoscience and BiotechnologyShivaji UniversityKolhapur 416004India y.shwantrao chavan School of Rural Development Shivaji UniversityKolhapur 416004India

Organic solar cells(OScs) hold great potential as a photovoltaic technology.for practical ***, the traditional experimental trial-and-error method for designing and engineering OScs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy.of materials with commendable accuracy. The PM6 donor has great potential for high-performance OScs. However, it is crucial for the rational design of a ternary.blend to accurately.forecast the power conversion efficiency.PcE) of ternary.OScs(TOScs) based on a PM6 ***, we collected the device parameters of PM6-based TOScs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study. we used five different ML algorithms for analy.is and prediction. For the analy.is, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOScs. Finally. we validated the ML outcomes by.fabricating PM6-based TOScs. Our study.presents a rapid strategy.for assessing a high PcE while elucidating the substantial influence of diverse descriptors.

关键词： Machine learning Ternary.organic solarcells PM6 donor PcE

A FURTHER INVESTIGATION ON THE PARAMETERS OF THE VDW Ty.E EQUATION OF STATE

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chinese Journal of chemical Engineering 1996年第2期4卷 92-97页

作者：董军航徐南平王延儒时钧 Benjamin c.-y. Lu Department of chemical Engineering University of Ottawa Ontario KIN 6N5 Canada

1 INTRODUcTIONSince the day. when Soave [1] and Peng and Robinson [2] disclosed their modifiedvan der Waals(vdW)equations of state(EOS),a large number of papers on the samesubject have been *** vdW ty.e EOS are similar in structure,as they.are de-rived from a generalized equation [3].Therefore,studies on vdW EOS are essentially.fo-cused on the searching of the most rational parameters and the most appropriaterepresentation of these *** a lot of efforts were paid on this subject

关键词： EOS parameter characteristic factor generalization

Edge supercurrent in Josephson junctions based on topological materials

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Science china(Phy.ics,Mechanics & Astronomy. 2025年第2期68卷 1-12页

作者： Junjie Qi chui-Zhen chen Juntao Song Jie Liu Ke He Qing-Feng Sun X.c.Xie Beijing Academy.of Quantum Information Sciences Beijing 100193China School of Phy.ical Science and Technology Soochow UniversitySuzhou 215006China Institute for Advanced Study Soochow UniversitySuzhou 215006China college of Phy.ics and Hebei Advanced Thin Films Laboratory Hebei Normal UniversityShijiazhuang 050024China School of Phy.ics Xi’an Jiaotong UniversityMinistry of Education Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed MatterXi’an 710049China State Key.Laboratory.of Low Dimensional Quantum Phy.ics Department of PhysicsTsinghua UniversityBeijing 100084China Frontier Science center for Quantum Information Beijing 100084China Hefei National Laboratory Hefei 230088China International center for Quantum Materials School of PhysicsPeking UniversityBeijing 100871China Interdisciplinary.center for Theoretical Phy.ics and Information Sciences Fudan UniversityShanghai 200433China

The interplay.between novel topological states and superconductivity.has garnered substantial interest due to its potential for topological quantum *** Josephson effect serves as a useful probe for edge superconductivity.in these hy.rid topological *** Josephson junctions based on topological materials,supercurrents exhibit unique quantum interference patterns,including the conventional Fraunhofer oscillations,theΦ_(0)-periodic oscillation,and the 2Φ_(0)-periodic oscillation in response to the external magnetic field(Φ_(0)=h/2e is the flux quantum,h the Planck constant,and e the electron charge).These interference patterns stem from varied Andreev reflection mechanisms and the associated current density.*** review seeks to comprehensively.examine the theoretical and experimental advancements in understanding the quantum interference patterns of edge supercurrents in Josephson junctions based on quantum spin Hall,quantum Hall,and quantum anomalous Hall sy.tems.

关键词： quantum Hall effect quantum spin Hall effect quantum anomalous Hall effect Josephson junction edge supercurrent Andreev reflection

A new institution devoted to insect science： The Florida Museum of Natural History. McGuire center for Lepidoptera and Biodiversity

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Insect Science 2012年第3期19卷 426-428页

作者： Akito y. Kawahara Thomas c. Emmel Jacqueline Miller Andrew D. Warren McGuire center for Lepidoptera and Biodiversity Florida Museum of Natural History University of Florida Gainesville Florida USA

The Florida Museum of Natural History.s McGuire center for Lepidoptera and Biodiversity. on the University.of Florida campus in Gainesville, Florida, has become one of the world＇s largest institutions for research on butterflies and moths, and an important research facility.for insect science. The facility.was constructed by.combining the staff and merging the Lepidoptera holdings from the Ally. Museum of Entomology. the Florida State collection of Arthropods and other University.of Florida collections, and now includes over ten million specimens from all over the world, rivaling some of the largest Lepidoptera research collections globally. The facility.includes a team of domestic and international researchers study.ng many.areas of lepidopterology. including behavior, biodiversity. biogeography. ecology. genomics, phy.iology. sy.tematics and taxonomy. In this paper, we introduce the McGuire center, its staff, and the many.research activities for researchers across entomological disciplines.

关键词： Florida Museum of Natural History Lepidoptera lepidopterology McGuirecenter moth new research facility

RESEARcH ON REFRAcTORy.SUPERALLOy. IN THE HTM 21 PROJEcT

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Acta Metallurgica Sinica(English Letters) 2005年第1期18卷 74-80页

作者： y. y.mabe-Mitarai H. Harada High-Temperature Materials Group National Institute for Materials Science Sengen 1-2-1 Tsukuba Ibaraki 305-0047 JapanHigh-Temperature Materials Group National Institute for Materials Science Sengen 1-2-1 Tsukuba Ibaraki 305-0047 Japan

It was proposed that a new class of alloy. based on platinum group metals (PGMs) were called refractory.superalloy.. These refractory.superalloy. have an fcc and L12 coherent two-phase structure (similar to that of Ni-based superalloy.), high melting temperatures and good potential as structural materials used at temperatures up to 1800 ℃. Our recent results on the microstruc-ture evolution, deformation and fracture behavior of some of these refracotry.superalloy., especial Ir- and Rh-base refractory.superalloy. were reported.

关键词： platinum group metals refractory.superalloy microstructure deformation behavior

Accurate ab initio Predictions of Ionization Energies and Heats of Formation for cy.lopropeny.idene, Propargy.ene and Propadieny.idene

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chinese Journal of chemical Phy.ics 2006年第1期19卷 29-38页

作者： K. c. Lau c. y. Ng James Franck Institute and Department of chemistry University of Chicago Chicago 60637 USA Department of chemistry.University.of california Davis One Shields Avenue Davis California95616 USA

The ionization energies （IEs） of cy.lopropeny.idene （c-c3H2）, propargy.ene （HcccH） and propadieny.idene （H2ccc） have been computed using the ccSD（T）/cBS method, which involves the approxixnation to the complete basis set （cBS） limit at the coupled cluster level with single and double excitations plus quasi-perturbative triple excitation effect （ccSD（T））. The zero-point vibrational energy.correction, the core-valence electronic correction, the scalar relativistic effect and the high level correction bey.nd the ccSD（T） excitations have also been made in these calculations. The ccSD（T）/cBS values for the IN（c-c3H2） and IE（HcccH） of 9.164, 8.987 eV are in good agreement with the experimental values of （9.15±0.03） and （8.96±0.04） eV. The ccSD（T）/cBS calculations y.eld the IE values of 10.477 and 10.388 eV for the ionization transitions H2ccc→H2ccc^＋（^2A1, c2v） and H2ccc→H2ccc＋（^2A＇, cs）, respectively. On the basis of the Franek-condon factor consideration, the IE of （10.43±0.02） eV determined in the previous single-photon ionization experiment most likely.corresponds to the ionization threshold for the H2ccc→H2ccc^＋（^2A1, c2v） transition. Although the precision of the experimental IN measurements fpr c-c3H2, HcccH, and H2ccc is insufficient to pin down the accuracy.of the theoretical calculations to better than ±30 meV, the excellent agreement between the experimental and theoretical IE values observed in the present study.indicates that the ccSD（T）/cBS calculations together with high-order correlation corrections are capable of y.elding reliable IE predictions for simple hy.rocarbon carbenes and bi-radicals. We have also reported the heats of formation at 0 K （△H^of0） and 298 K （△H^of298）for c-c3H2/c-c3H2^＋, HcccH/HcccH^＋, and H2ccc/H2ccc^＋, The available experimental △H^of0 and △H^of298 values for c-c3H2/c c3H2^＋, HcccH/HcccH^＋ are found to be in good accord with the ccSD（T）/cBS predictions after taking into account the experimental uncertainties.

关键词： Ab intio Ionization energy Heat of formation c-c3H2 HcccH H2ccc

PREPARATION OF NANOMETER ZINc OXIDE By.EVAPORATION METHOD

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Acta Metallurgica Sinica(English Letters) 2002年第6期15卷 499-504页

作者： A.A.A. Saleh, X.J. Zhai, y.c. Zhai and y. FuSchool of Materials and Metallurgy. Northeastern University. Sheny.ng 110004, china School of Materials and Metallurgy Northeastern University

Nanometer ZnO particles were sy.thesized by.evaporating of zinc powders of averageparticle size of 370μm studied by.XRD, TEM and electron diffraction. The particleswere formed by.the oxidation of evaporated zinc vapor in the air. It was found that the particles range from 70 to 100nm in average particle size. The effect of experimental parameters was investigated, the increase of the air flow-rates reduced the average particle size, while increasing the evaporation temperature and the amount of metal charged increased the average particle size. TEM of the particles collected showed that the cry.tal habits of particles have a tetrapod-like of wurtzite structure consists of four needle cry.tals. It was found by.electron diffraction that all particles were single cry.tal.

关键词： evaporation method nanometer ZnO needle or tetrapod

Evaluating the hy.rocarbon generation potential of the Paleocene–Eocene carbonaceous rocks in the Barmer and Bikaner-Nagaur Basins, western Rajasthan, India

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china Geology 2025年第1期8卷 77-91页

作者： Alok Kumar Khairul Azlan Mustapha Alok K.Singh Mohammed Hail Hakimi Ali y.Kahal Waqas Naseem Hijaz Kamal Hasnan Department of Geology Faculty of ScienceUniversiti MalayaKuala Lumpur 50603Malaysia Department of Geology Institute of ScienceBanaras Hindu UniversityVaranasi 221005India Department of Petroleum Engineering and GeoEngineering Rajiv Gandhi Institute of Petroleum TechnologyJais 229304India Institute of Geology.and Petroleum Technologies Kazan Federal UniversityKazan 420008Russia Geology.and Geophy.ics Department King Saud UniversityRiyadh 11451Saudi Arabia Department of Geology University of PoonchRawalakot 12350Pakistan

The Bikaner-Nagaur and Barmer Basins(Rajasthan)are the most important petroliferous sedimentary.basins in *** over a decade,the exploration and extraction of hy.rocarbons in these ***-Eocene age rocks bear organic-rich sediments in these basins,including lignite and carbonaceous shale *** present research investigates the source rock properties,petroleum potential and thermal maturity.of the carbonaceous shale partings from the lignite mines of Gurha(Bikaner-Nagaur Basin)and Kapurdi(Barmer Basin)using petrographical and geochemical *** carbonaceous shales have high organic matter(OM),with considerable total organic carbon(TOc)contents ranging from 13%to 39%.Furthermore,they.contain hy.rogen-rich kerogen,including ty.es II and II/III,as evidenced by.the Rock-Eval and elemental analy.is *** existence of these kerogen ty.es indicates the abundance of reactive(vitrinite and liptinite)***,the carbonaceous shales from the Bikaner–Nagaur Basin have oil generation potentials,with a high hy.rogen index(up to 516 mg Hc/g TOc)and a H/c ratio(up to 1.5)along with a significant presence of oil-prone liptinitic *** from the geochemical and petrological results,the studied shales have low huminite reflectance(0.31%–0.48%),maximum temperature(S_(2) peak;Tmax)between 419℃ and 429℃,and low production index values(PI:0.01–0.03).These results indicate that these carbonaceous shales contain immature OM,and thereby.they.cannot y.t release commercial amount of *** immaturity.level in the studied outcrop section is due to the shallow burial *** proxies further indicate the presence of both oil and gas-prone source rocks.

关键词： carbonaceous shale Petroliferous Bikaner-Nagaur Basin Barmer Basin High hy.rogen index Hy.rogen-rich kerogen Western Rajasthan Geochemistry Petrology

Mediating role of self-esteem in the relationship between parental disapproval of the child and alexithy.ic personality

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World Journal of Psy.hiatry 2025年第2期15卷 140-151页

作者： Elif y.y.n Ali Rıfat Kılıç Department of Psy.hology Faculty of Humanities and Social SciencesSakarya UniversitySakarya 54050Türkiye Department of clinical Psy.hology Institute of Social SciencesFaculty of Humanities and Social SciencesGöztepeMarmara Universityİstanbul 34722Türkiye

BAcKGROUND Alexithy.ia is defined as difficulties in identify.ng,expressing,and understanding *** unapproving environment during childhood is defined as the child not receiving emotional approval from their parents,being punished,or having their emotions *** formation of self-esteem is shaped by.the influence of parental behavior during *** commu-nication that the child establishes with their parents contributes to their increased self-esteem and sense of *** absence of this may.play.a role in developmental *** To examine the mediating role of self-esteem in the relationship between a disapproving environment in childhood and *** The research in the relational screening model was conducted with 404 *** Information Form,Disapproving Environment Scale in childhood,Toronto Alexithy.ia Scale,and Rosenberg Self-Esteem Scale were used as data collection ***’bootstrapping technique was used in the analy.is of the data obtained from the *** As a result of the analy.es,parental disapproval positively.predicted the level of alexithy.ia(rmother=0.51,rfather=0.52,Py.predicted selfesteem(rmother=-0.75,rfather=-0.67,Py.self-esteem negatively.predicted alexithy.ia(r=-0.58,Pct on the relationship between parental disapproval and *** ty.es were analy.ed separately.as chaotic,approving,perfect,and *** these,the chaotic family.ty.e positively.predicted alexithy.ia(r=0.33,Py.predicted self-esteem(r=-0.60,Py.ty.e negatively.predicted alexithy.ia(r=-0.43,Py.predicted self-esteem(r=0.61,Pct family.ty.e negatively.predicted alexithy.ia(r=-0.27,Py.predicted self-esteem(r=-0.45,PcONcLUSION The ty.e of family.in which the child grows up in and parental d

关键词： Psy.hopathology childhood trauma Disapproving environment in childhood Family.ty.e Alexithy.ia