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Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning

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npj Computational Materials 2022年第1期8卷 2053-2063页

作者： Andy S.Anker Emil T.S.Kjær Mikkel Juelsholt Troels Lindahl christiansen Susanne Linn Skjærvø Mads ry Vogel Jørgensen Innokenty Kantor Daniel Risskov Sørensen simon J.L.Billinge Raghavendra Selvan Kirsten M.Ø.Jensen Department of chemistry and Nano-Science Center University of Copenhagen2100CopenhagenDenmark Department of Materials University of OxfordParks RoadOxfordUK Department of chemistry&iNANO Aarhus University8000AarhusDenmark MAX IV Laboratory Lund University22484LundSweden Department of Physics Technical University of Denmark2880LyngbyDenmark Department of Applied Physics and Applied Mathematics Columbia UniversityNew YorkNY10027USA Condensed Matter Physics and Materials Science Department Brookhaven National LaboratoryUptonNY11973USA Department of Computer Science University of Copenhagen2100CopenhagenDenmark Department of Neuroscience University of Copenhagen2200CopenhagenDenmark

characterization of material structure with X-ray or neutron scattering using *** Distribution Function(PDF)analysis most often rely on refining a structure model against an experimental ***,identifying a suitable model is often a ***,automated approaches have made it possible to test thousands of models for each dataset,but these methods are computationally expensive and analysing the output,*** structural information from the resulting fits in a meaningful way,is *** Machine Learning based Motif Extractor(ML-MotEx)trains an ML algorithm on thousands of fits,and uses SHAP(SHapley Additive exPlanation)values to identify which model features are important for the fit *** use the method for 4 different chemical systems,including disordered nanomaterials and ***-MotEx opens for a type of modelling where each feature in a model is assigned an importance value for the fit quality based on explainable ML.

关键词： explain structural meaningful

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Primitive to conventional geometry projection for efficient phonon transport calculations

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npj Computational Materials 2023年第1期9卷 365-371页

作者： Xun Li simon Thébaud Lucas Lindsay Materials Science and Technology Division Oak Ridge National LaboratoryOak RidgeTNUSA Univ Rennes INSA RennesCNRSInstitut FOTON-UMR 6082RennesFrance

The primitive Wigner-Seitz cell and corresponding first Brillouin zone(FBZ)are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom and thus have the cheapest computational ***,in complex materials,the FBZ can take on irregular shapes where lattice symmetries are not ***,conventional cells(with more atoms and regular shapes)are often used to describe materials,though dynamical and transport calculations are more *** we discuss an efficient anharmonic lattice dynamic method that maps conventional cell dynamics to primitive cell dynamics based on translational *** symmetries have not been utilized in typical lattice dynamical *** leads to phase interference conditions that act like conserved quantum numbers and a conservation rule for phonon scattering that is hidden in conventional dynamics which significantly reduces the computational *** demonstrate this method for phonon transport in a variety of materials with inputs from first-principles calculations and attribute its efficiency to reduced scattering phase space and fewer summations in scattering matrix element calculations.

关键词： phonon conventional primitive

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Evaluating organic acids as alternative leaching reagents for rare earth elements recovery from NdFeB magnets

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Journal of Rare Earths 2023年第4期41卷 621-631页

作者： Sahar Belfqueh Alain Seron simon chapron Guilhem Arrachart Nourredine Menad BRGM Direction de l'Eaude l'Environnementdes Procédés et AnalysesOrleansFrance ICSM Univ.MontpellierCEACNRSENSCMMarcouleFrance

This study proposes an advanced leaching method using organic acids to recover rare earth elements(REEs)from NdFeB permanent magnets from end-of-life computers hard disk drives(HDDs).The end-oflife HDDs were first dismantled in order to recover NdFeB magnets,which were then thermally demagnetized at 350℃during 30 min before crushing in a ball mill under inert *** electron microscopy/energy dispersive X-ray spectroscopy(SEM/EDS)analyses performed on the NdFeB magnets show the heterogeneous structure containing the major matric phase Nd_(2)Fe_(14)B and the REEsrich phase containing Nd and Pr ***,X-ray diffraction(XRD)and Mossbauer spectroscopy(MS)analyses on the ground NdFeB magnet show that grinding NdFeB magnets under inert atmosphere helps to minimize its *** analysis shows that the composition of the ground sample is Nd:22.8 wt%,Pr:3.3 wt%,Dy:1.2 wt%,Fe:62.6 wt%,Co:1.5 wt%,B:0.9 wt%,Ni:0.6 wt%.Diagrams of speciation and equilibrium phases(E_(h) ***)were calculated to determine the predominance of the formed species in the REEs-organic acids *** influence of the organic acid type(acetic acid,formic acid,citric acid and tartaric acid),the acid concentration(10 vol%,up to saturation),and the solid/liquid(S/L)ratio(0.5%-10%)on NdFeB magnets leaching was investigated employing an optimal experimental design conceived by the statistical software *** acid(ch_(3)COOH)shows the highest leaching performance of REEs,allowing leaching yields over 90%for Nd,Dy and Pr in the acid concentration range of 1.6-10 mol/L and the S/L ratio range of 0.5%-5%at a temperature of 60℃.The results presented in this investigation suggest that REEs can be recovered from magnets of end-of-life HDDs using an eco-friendly method assisted by organic acids.

关键词： NdFeB magnets Rare earth elements Leaching Organic acids Acetic acid

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Astrophysical constraints on the proton-to-electron mass ratio with FAST

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Research in Astronomy and Astrophysics 2019年第2期19卷 15-24页

作者： Xi chen simon P.Ellingsen Ying Mei Center for Astrophysics Guangzhou University Shanghai Astronomical Observatory Chinese Academy of Sciences School of Physical Sciences University of Tasmania

That the laws of physics are the same at all times and places throughout the Universe is one of the basic assumptions of physics. Astronomical observations provide the only means to test this basic assumption on cosmological time and distance scales. The possibility of variations in the dimensionless physical constant μ-the proton-to-electron mass ratio, can be tested by comparing astronomical measurements of the rest frequency of certain spectral lines at radio wavelengths with laboratory determinations. Different types of molecular transitions have different dependencies on μ and so observations of two or more spectral lines towards the same astronomical source can be used to test whether there is any evidence for either temporal or spatial changes in the physical fundamental constants. μ will change if the relative strength of the strong nuclear force compared to the electromagnetic force varies. Theoretical studies have shown that the rotational transitions of some molecules which have transitions in the frequency range that will be covered by FAST(e.g., ch_3 OH, OH and ch) are sensitive to changes in μ. A number of studies looking for possible variations in μ have been undertaken with existing telescopes, however, the greater sensitivity of FAST means it will open new opportunities to significantly improve upon measurements made to *** this paper, we discuss which molecular transitions and sources(both in the Galaxy and external galaxies)are likely targets for providing improved constraints on μ with FAST.

关键词： ISM:molecules radio lines:ISM techniques:radial velocities elementary particles

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Soil loss and sedimentation rates in a subcatchment of the Yellow river Basin in china

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International Soil and Water Conservation Research 2024年第3期12卷 534-547页

作者： simon Scheper chunyue Liu Zhongbao Xin Lishan Ran christine Alewell Environmental Geosciences University of BaselCH-4056BaselSwitzerland Dr.simon Scheper-Research|Consulting|Teaching DE-29413DahreGermany School of Soil and Water Conservation Beijing Forestry UniversityBeijing100083China Department of Geography The University of Hong KongPokfulamHong Kong

Soil loss by water erosion is one of the main threats to soil health and food production in intensively used agricultural *** assess its significance to overall sediment production,we applied the Water and Tillage Erosion Model/Sediment Delivery model(WaTEM/SEDEM)to the Luoyugou catchment,a sub-catchment of the Yellow River Basin within the chinese Loess ***/SEDEM considers rill and interrill erosion and deposition rates to calculate the sediment yield rates leaving the ***-races were established in the 1990s to reduce soil loss in this area,but no soil erosion modeling has been published regarding the effect of this mitigation ***,we applied 1000 Monte Carlo simulations of the WaTEM/SEDEM,and the modeled average soil loss by rill and interrill erosion for 2020 was 12.2±0.5 t ha^(-1)yr^(-1),with a sediment yield at the outlet of 53,207.8±11,244.1 t yr^(-1).The results indicated that the terracing reduced gross soil loss rates(from 51.8t ha^(-1)yr^(-1)in 1986 to 12.2±0.5 t ha^(-1)yr^(-1)in 2020),while land cover changes,mainly the conversion of forests and grassland,partly coun-teracted the mitigation(combined effect:76%reduction).Modeled sediment loads by rill and interrill erosion accounted for 22.8%of the total long-term sediment production recorded by flow discharge *** processes not considered by the model,such as landslides,gully erosion,riverbank erosion,and sediment production by construction,seem to predominantly influence the overall sedi-ment *** years with baseline sediment production only,the measured and modeled sediment yields compared favorably,indicating that the latter processes primarily contribute during extreme events.

关键词： WaTEM/SEDEM Erosion modeling Soil erosion rates Sediment load Risk assessment Terraces

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Only mothers feed mature offspring in European Ceratina bees

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Insect Science 2021年第5期28卷 1468-1481页

作者： Michael Mikat Jitka Waldhauserova Tereza Frankova Katerina Cermakova Vojtech Broz simon Zeman Marcela Dokulilova Jakub Straka Department of Zoology Faculty of ScienceCharles UniversityPragueCzech Republic Jihlava Grammar School JihlavaCzech Republic Department of Ecology Faculty of ScienceCharles UniversityPragueCzech Republic

Parental care directed to adult offspring is uncommon in *** parental care has been documented in Xylocopinae bees(Hymenoptera:Apidae).Moreover,some Ceratina bees(Xylocopinae)are known to feed mature siblings,and feeding of mature siblings is achieved by dwarf eldest daughters when mothers *** daughters are intentionally malnourished by mothers and usually originate from the first brood ***,we examined the pattern of care prov ided to young adults in three small European carpenter bees:Ceratina(Ceratina)cucurbitina,C.(Euceratina)chalybea,and C.(E.)*** of nest departures and arrivals were performed to study foraging *** detected intensive foraging behavior of mothers in all three studied ***,we did not observe regular foraging bchavior of daughters in any *** experimental removal of mothers in *** led to the emigration of young adults and did not initiate foraging activity in *** conclude that the feeding of siblings does not occur in these species unlike in the American species *** detected female-biased sex ratios in the first brood cell in *** and *** offspring in the first brood cell was smaller than other female offspring only in *** results show that a female-biased sex ratio and the small size of daughters in the first brood cell do not provide sufficient ev idence for demonstrating the existence of an altruistic daughter and also that the pattern of maternal investment is not exclusively shaped by social interactions.

关键词： foraging trip Hymenoptera maternal care provisioning sociality Xylocopinae

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Costs of resistance to fungal pathogens in genetically modified wheat

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Journal of Plant Ecology 2013年第1期6卷 101-112页

作者： simon L.Zeller Olena Kalinina Bernhard Schmid Institute of Evolutionary Ecology and Environmental Studies University of ZurichWinterthurerstrasse 1908057 ZurichSwitzerland

Aims Many resistance genes against fungal pathogens show costs of *** modified(GM)plants that differ in only one or a few resistance genes from control plants present ideal systems for measuring these costs in the absence of *** To assess the ecological relevance of costs of pathogen resistance,we grew individual plants of four transgenic spring wheat lines in a field trial with three pathogen levels and varied the genetic diversity of the *** Findings We found that two lines with a Pm3b transgene were more resistant to powdery mildew than their sister lines of the variety Bobwhite,whereas lines with chitinase(A9)or chitinase and glucanase(A13)transgenes were not more resistant than their mother variety ***,in the absence of the pathogen,both the GM lines of Bobwhite as well as those of Frisal performed significantly worse than their controls,***3b#1 and Pm3b#2 had 39%or 53%and A9 and A13 had 14%or 23%lower *** the presence of the pathogen,all GM lines except Pm3b#2 could increase their yields and other fitness-related traits,reaching the performance levels of the control *** Pm3b#2 seemed to have lost its phenotypic plasticity and had low performance in all *** may have been caused by very high transgene *** synergistic effects of mixing different GM lines with each other were *** might have been due to high transgene expression or the similarity between the lines regarding their resistance *** conclude that costs of resistance can be high for transgenic plants with constitutive transgene expression and that this can occur even in cases where the non-transgenic control lines are already relatively resistant,such as in our variety *** plants could only compete with conventional varieties in environments with high pathogen ***,the large variability among the GM lines,which may be due to unpredictable transgene expression,su

关键词： powdery mildew resistance genes transgene expression transgene stacking yield

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A systematic review and meta-analysis to determine the effect of sperm DNA damage on in vitro fertilization and intracytoplasmic sperm injection outcome

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Asian Journal of Andrology 2017年第1期19卷 80-90页

作者： Luke simon Armand Zini Alina Dyachenko Antonio Ciampi Douglas T Carrell Department of Surgery (Urology) University of Utah School of Medicine Salt Lake City UT USA Division of Urology Department of Surgery St. Mary's Hospital Center St. Mary's Hospital 3830 Lacombe Avenue Montreal Quebec H3T 1M5 Canada Department of Human Genetics University of Utah School of Medicine Salt Lake City UT USA Department of Obstetrics and Gynecology University of Utah School of Medicine Salt Lake City UT USA.

Sperm DNA damage is prevalent among infertile men and is known to influence natural reproduction. However, the impact of sperm DNA damage on assisted reproduction outcomes remains controversial. Here, we conducted a meta-analysis of studies on sperm DNA damage （assessed by SCSA, TUNEL, SCD, or Comet assay） and clinical pregnancy after IVF and/or ICSI treatment from MEDLINE, EMBASE, and PUBMED database searches for this analysis. We identified 41 articles （with a total of 56 studies） including 16 IVF studies, 24 ICSI studies, and 16 mixed （IVF ＋ ICSI） studies. These studies measured DNA damage （by one of four assays： 23 SCSA, 18 TUNEL, 8 SCD, and 7 Comet） and included a total of 8068 treatment cycles （3734 IVF, 2282 ICSI, and 2052 mixed IVF ＋ ICSI）. The combined OR of 1.68 （95% ch 1.49-1.89; P 〈 0.0001） indicates that sperm DNA damage affects clinical pregnancy following IVF and/or ICSI treatment. In addition, the combined OR estimates of IVF （16 estimates, OR = 1.65; 95% CI： 1.34-2.04; P 〈 0.0001）, ICSI （24 estimates, OR = 1.31; 95% ch 1.08-1.59; P = 0.0068）, and mixed IVF ＋ ICSI studies （16 estimates, OR = 2.37; 95% ch 1.89-2.97; P〈 0.0001） were also statistically significant. There is sufficient evidence in the existing literature suggesting that sperm DNA damage has a negative effect on clinical pregnancy following IVF and/or ICSI treatment.

关键词： assisted reproductive technology outcomes clinical pregnancy meta-analysis sperm DNA damage systematic review

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An unusual homing behavior found in the Sichuan Partridge during the early brooding period

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Avian Research 2020年第4期11卷 490-493页

作者： Yiqiang Fu Shufang Wang Benping chen simon Dowell Zhengwang Zhang College of Life Sciences Sichuan Normal UniversityChengdu 610101SichuanChina College of Life Sciences Leshan Normal UniversityLeshan 614004SichuanChina Laojunshan National Nature Reserve Administration Pingshan 645350SichuanChina North of England Zoological Society Chester ZooUpton by ChesterChester CH21LHUK Ministry of Education Key Laboratory for Biodiversity Science and Ecological Engineering College of Life SciencesBeijing Normal UniversityBeijing 100875China

In this study,we report an unusual homing behavior of the Sichuan Partridge(Arborophila rufipectus)at the Laojunshan National Nature Reserve,Sichuan Province,*** Sichuan Partridges led the chicks back to the nests where they hatched in the evening and roosted there over *** behavior lasted 6.7±4.3 nights(range=1–15;n=13)after the chicks *** this stage,the hens became very vigilant to predators and human *** disturbed,they often abandoned the nests immediately and no longer returned *** ambient temperature at night during the early brooding period of Sichuan Partridge at our study site was^12.4°*** findings suggest that hen Sichuan Partridges may make trade-offs between nest predation risks versus the thermoregulatory needs of their young.

关键词： Arborophila rufipectus Early brooding period Homing behavior Predation risk Thermoregulation

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Efficient capture of C_(2)H_(2)from CO_(2)and C_(n)H_(4)by a novel fluorinated anion pillared MOF with flexible molecular sieving effect

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Nano Research 2023年第2期16卷 3536-3541页

作者： Lingyao Wang Nuo Xu Yongqi Hu Wanqi Sun Rajamani Krishna Jiahao Li Yunjia Jiang simon Duttwyler Yuanbin Zhang Key Laboratory of the Ministry of Education for Advanced Catalysis Materials College of Chemistry and Life SciencesZhejiang Normal UniversityJinhua 321004China Van’t Hoff Institute for Molecular Sciences University of AmsterdamScience Park 904Amsterdam 1098 XHthe Netherlands Department of chemistry Zhejiang UniversityHangzhou 310027China

The efficient separation of acetylene(C_(2)H_(2))from carbon dioxide(CO_(2))and CnH_(4)(n=1 and 2)to manufacture high purity C_(2)H_(2)and recover other light hydrocarbons is technologically important,while posing significant ***,we reported a new TiF62−anion(TIFSIX)pillared metal-organic framework(MOF)ZNU-5(ZNU=Zhejiang Normal University)with ultramicropores for highly selective C_(2)H_(2)capture with low adsorption heat through gate opening based molecular sieving ***-5 takes up a large amount of C_(2)H_(2)(128.6 cm^(3)/g)at 1.0 bar and 298 K but excludes CO_(2),ch_(4),and C_(2)H_(4).Such high capacity has never been realized in MOFs with molecular *** breakthrough experiments further confirmed the highly selective C_(2)H_(2)separation performance from multi-component gas mixtures.3.3,2.8,and 2.2 mmol/g of C_(2)H_(2)is captured at ZNU-5 from equimolar C_(2)H_(2)/CO_(2),C_(2)H_(2)/CO_(2)/ch_(4),and C_(2)H_(2)/CO_(2)/ch_(4)/C_(2)H_(4)mixtures,***,2.6,2.0,and 1.5 mmol/g of>98%purity C_(2)H_(2)can be recycled from the desorption *** high working capacity,low adsorption heat,as well as good recyclability,ZNU-5 is promising for C_(2)H_(2)purification.

关键词： metal-organic frameworks(MOFs) C_(2)H_(2)/CO_(2)separation acetylene recovery molecular sieving flexible MOFs

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