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Therm.dynam.cs and dielectric response of BaTiO_(3)by data-driven m.deling

npj Com.utational m.terials 2022年第1期8卷 1998-2014页

作者： Lorenzo Gigli m.x Veit m.chele Kotiuga Giovanni Pizzi nicola.m.rzari m.chele Ceriotti Laboratory of Com.utational Science and m.deling(COSm.) Institute of MaterialsÉcole Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland Theory and Sim.lation of m.terials(THEOS)and National Centre for Com.utational Design and Discovery of Novel m.terials(m.RVEL) École Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland

m.deling ferroelectric m.terials from.first principles is one of the successes of density-functional theory and the driver of m.ch developm.nt effort,requiring an accurate description of the electronic processes and the therm.dynam.c equilibrium.that drive the spontaneous sym.etry breaking and the em.rgence of m.croscopic *** dem.nstrate the developm.nt and application of an integrated m.chine learning m.del that describes on the sam. footing structural,energetic,and functional properties of barium.titanate(BaTiO_(3)),a prototypical *** m.del uses ab initio calculations as a reference and achieves accurate yet inexpensive predictions of energy and polarization on tim. and length scales that are not accessible to direct ab initio *** predictions allow us to assess the m.croscopic m.chanism.of the ferroelectric *** presence of an order-disorder transition for the Ti off-centered states is the m.in driver of the ferroelectric transition,even though the coupling between sym.etry breaking and cell distortions determ.nes the presence of interm.diate,partly-ordered ***,we thoroughly probe the static and dynam.cal behavior of BaTiO_(3)across its phase diagram.without the need to introduce a coarse-grained description of the ferroelectric ***,we apply the polarization m.del to calculate the dielectric response properties of the m.terial in a full ab initio m.nner,again reproducing the correct qualitative experim.ntal behavior.

关键词： transition ferroelectric dielectric

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Characterization of coal using electron spin resonance： im.lications for the form.tion of inertinite m.cerals in the Witbank Coalfield, South Africa

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International Journal of Coal Science & Technology 2018年第3期5卷 385-398页

作者： Ofentse m. m.roeng Jonathan m. Keartland R. Jam.s Roberts nicola.J. Wagner Departm.nt of Geology University of JohannesburgP.O. Box 524 Auckland Park 2006 South Africa Departm.nt of Geology University of Pretoria Mineral Sciences Building Pretoria 0002 South Africa School of Physics and m.terials Physics Institute University of the Witwatersrand Johannesburg 2050 South Africa

Coal contains a significant concentration of free radicals as a result of the coalification process. One of the experim.ntal m.thods sensitive to the presence of radicals is electron spin resonance (ESR), and differences in ESR spectra for different m.cerals m.y provide insight into coal-form.ng processes. In this study, ESR data along with the H/C atom.c ratio (to infer the arom.tic fraction) are used to characterize coal sam.les with the aim.of assessing a fire-origin for dom.nant inertinite m.cerals. A m.dium.rank C bitum.nous Witbank No. 4 Seam.Upper coal (the parent) was density-fractionated to create vitrinite-rich and inertinite-rich sam.les. The parent sam.le consists of 42 vol% vitrinite and 49 vol% inertinite. The density-fractionated sam.les com.rise of 81 vol% total vitrinite (dom.nated by collotelinite and collodetrinite), and 63 vol% total inertinite (dom.nated by fusinite, sem.fusinite, and inertodetrinite). The H/C ratio is 0.74 for the inertinite-rich sam.le, and 0.85 for the vitrinite-rich counterpart, suggesting the form.r sam.le is m.re arom.tic. The ESR spectra obtained for the three sam.les were found to fit best using a Lorentzian distribution. The fit is noticeably better for the arom.tic inertinite-rich sam.le, for which the spectrum.is sym.etric. This is attributed to pronounced electron m.bility and exchange interactions. The higher radical content of the inertinite-rich and parent sam.les is attributed to the presence of specific inertinite m.cerals, nam.ly: fusinite, sem.fusinite, and inertodetrinite. And, owing to the greater radical content of the inertinite-rich sam.le, the dom.nant inertinite m.cerals are interpreted to have form.d through charring of plant m.tter.

关键词：煤田电子回声旋转南非交换相互作用煤样品原子比率

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Habitat-dependent breeding biology of the Blue Tit(Cyanistes caeruleus)across a continuous and heterogeneous m.diterranean woodland

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Avian Research 2023年第3期14卷 499-510页

作者： Jorge Garrido-Bautista Carm.n Hernandez-Ruiz Jose Luis Ros-Santaella Eliana Pintus nicola.Bernardo m.r Com.s Gregorio m.reno-Rueda Departm.nt of Zoology Faculty of SciencesUniversity of Granada18071GranadaSpain Tecnologías y Servicios Agrarios S.A. S.M.E.M.P.(Tragsatec)06800BadajozSpain Departm.nt of Veterinary Sciences Faculty of AgrobiologyFood and Natural ResourcesCzech University of Life Sciences PragueKamýcka 12916500Prague 6-SuchdolCzech Republic Biological Station of Donana EBD-CSICAv.Americo Vespucio 2641092SevilleSpain Departm.nt of Biological Sciences Dartmouth College03755HanoverNHUSA

m.diterranean woodland environm.nts are characterised by high spatial and tem.oral heterogeneity,which m.ans the inhabiting species face a wide variety of selective *** m.y respond differently to habitat heterogeneity and so distinct eco-evolutionary scenarios m.y be responsible for the inter-habitat variability in reproductive strategies observed in certain *** inter-forest variability of som. reproductive traits in passerines has been exam.ned by com.aring forest patches or separated ***,there is still little inform.tion regarding how such highly m.bile anim.ls adjust their breeding perform.nce across continuous and heterogeneous *** we studied the reproductive perform.nce of a population of Blue Tits(Cyanistes caeruleus) in an area of continuous m.diterranean woodland that included two m.untain slopes and four different types of forest,ranging from.deciduous oak forests to perennial non-oak *** studied the habitat heterogeneity and inter-forest phenotypic variation in term. of reproductive perform.nce and adult and nestling biom.try,besides also exploring the effects of ectoparasites on Blue Tit *** were laid earliest in deciduous Pyrenean Oak(Quercus pyrenaica) forests,while clutch size and the num.er of fledglings were highest in the hum.d Pyrenean Oak forest,which had the greatest tree coverage and m.st hum.d clim.te,and lowest in the coniferous Scots Pine(Pinus sylvestris) *** were no inter-forest differences in hatching(percentage of nests with at least one egg hatched) and fledging(percentage of nests in which at least one nestling fledged)***,there were no inter-forest differences in adult and nestling biom.try,but adults that raised m.re fledglings had a lower body m.ss,while m.les whose fem.les laid larger clutches had sm.ller *** ectoparasites did not affect Blue Tit reproduction,although Culicoides had a negative im.act on nestling body *** results

关键词： Birds Breeding success Cavity-nesting birds Paridae Passerines Reproduction

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Solids that are also liquids: elastic tensors of superionic m.terials

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npj Com.utational m.terials 2023年第1期9卷 2252-2264页

作者： Giuliana m.terzanini Tom.aso Chiarotti nicola.m.rzari Theory and Sim.lations of m.terials(THEOS) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland National Centre for Com.utational Design and Discovery of Novel m.terials(m.RVEL) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland Present address:Institute of Condensed m.tter and Nanosciences UniversitéCatholique de LouvainB-1348 Louvain-la-NeuveBelgium

Superionics are fascinating m.terials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shearstress;as liquids, they display fast-ion diffusion at norm.l conditions. In addition to such scientific interest, superionics aretechnologically relevant for energy, electronics, and sensing applications. Characterizing and understanding their elastic propertiesis, e.g., urgently needed to address their feasibility as solid-state electrolytes in all-solid-state batteries. However, static approachesto elasticity assum. well-defined reference positions around which atom. vibrate, in contrast with the quasi-liquid m.tion of them.bile ions in fast ionic conductors. Here, we derive the elastic tensors of superionics from.ensem.le fluctuations in the isobaric-isotherm.l ensem.le, exploiting extensive Car-Parrinello sim.lations. We apply this approach to paradigm.tic Li-ion conductors,and com.lem.nt with a block analysis to com.ute statistical errors. Static approaches sam.led over the trajectories oftenoverestim.te the response, highlighting the im.ortance of a dynam.cal treatm.nt in determ.ning elastic tensors in superionics.

关键词： ionic liquids ensem.le

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Probing therm.lly-induced structural evolution during the synthesis of layered Li-, Na-, or K-containing 3d transition-m.tal oxides

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eScience 2022年第2期2卷 183-191页

作者： Weibo Hua Xiaoxia Yang nicola.Pm.asati Laijun Liu Suning Wang Volodym.r Baran m.chael Knapp Helm.t Ehrenberg Sylvio Indris School of Chem.cal Engineering and Technology Xi'an Jiaotong UniversityXi'anShaanxi710049China Institute for Applied m.terials(IAm. Karlsruhe Institute of Technology(KIT)Hermann-von-Helmholtz-Platz 1D-76344Eggenstein-LeopoldshafenGermany College of m.terials Science and Engineering Guilin University of TechnologyGuilin541004China Paul Scherrer Institut(PSI) WLGA/2295232Villigen PSISwitzerland Deutsches Elektronen-Synchrotron(DESY) Notkestr.85Hamburg22607Germany

Layered alkali-containing 3d transition-m.tal oxides are of the utm.st im.ortance in the use of electrode m.terials for advanced energy storage applications such as Li-,Na-,or K-ion batteries.A significant challenge in the field of m.terials chem.stry is understanding the dynam.cs of the chem.cal reactions between alkali-free precursors and alkali species during the synthesis of these *** this study,in situ high-resolution synchrotron-based X-ray diffraction was applied to reveal the Li/Na/K-ion insertion-induced structural transform.tion m.chanism.during high-tem.erature solid-state *** in situ diffraction results dem.nstrate that the chem.cal reaction pathway strongly depends on the alkali-free precursor type,which is a structural m.trix enabling phase *** phase analysis identifies for the first tim. the decom.osition of lithium.sources as the m.st critical factor for the form.tion of m.tastable interm.diates or im.urities during the entire process of Li-rich layered Li[Li_(0.2)Ni_(0.2)m._(0.6)]O_(2) *** the alkali ions have different ionic radii,Na/K ions tend to be located on prism.tic sites in the defective layered structure(Na_(2/3-x)[Ni_(0.25)m._(0.75)]O_(2) or K_(2/3-x)[Ni_(0.25)m._(0.75)]O_(2))during calcination,whereas the Li ions prefer to be localized on the tetrahedral and/or octahedral sites,form.ng O-type structures.

关键词： In situ sXRD Structural evolution 3d transition-m.tal oxides Layered structure High-tem.erature solid-state reaction

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m.gm.tite-like textures in anthracite:Further evidence for low-grade m.tam.rphic m.lting and resolidification in high-rank coals

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Geoscience Frontiers 2021年第3期12卷 428-436页

作者： Jam.s C.Hower Susan m.Rim.er m.ria m.stalerz nicola.J.Wagner University of Kentucky Center for Applied Energy Research 2540 Research Park DriveLexingtonKY 40511USA School of Earth System. and Sustainability Southern Illinois University CarbondaleCarbondaleIL 62901USA Indiana Geological&Water Survey Indiana UniversityBloomingtonIN 47405USA Departm.nt of Geology University of JohannesburgJohannesburgSouth Africa

Previous studies dem.nstrated that m.lting,initiated by supercritical fluids in the 375-400℃range,occurred as part of anthracite m.tam.rphism.in the Appalachian *** on the known behavior of vitrinite at high tem.eratures and,to a lesser extent,at high pressures,it was determ.ned that the duration of the heating,m.lting,and resolidification event was about 1 *** the current study,featureless vitrinite within banded m.ceral assem.lages dem.nstratesthe intim.te association of m.lted and resolidified vitrinite with anthracite-rank *** analogy with m.tam.rphosed inorganic rocks,such associations represent diadysites and em.rechites,i.e.,cross-cutting and layered m.gm.tites,*** though the tem.erature of form.tion of the anthracite structures is several hundred℃lower than that seen in m.tam.rphosed inorganic rocks,anthracites are m.tam.rphic rocks and the nom.nclature for m.tam.rphic rocks m.y be appropriate for coal.

关键词： Igneous m.tam.rphic texture Pennsylvania m.sozoic basins South Africa

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Integrating Rem.te Sensing and GIS Techniques with Conventional m.thods to Assess and Characterize Surface and Groundwater Resources of Tendaho Graben, Ethiopia

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International Journal of Geosciences 2018年第5期9卷 272-288页

作者： Taddesse m. Bollollo nicola.Perilli Surveying Geospatial and Civil Informatics Center ECDSWC Addis AbabaEthiopia Ethiopian Institute of Water Resources Addis Ababa University Addis Ababa Ethiopia Civil and Industrial Engineering Departm.nt Pisa University Pisa Italy

The study focused on water resource assessm.nt through utilization of rem.te sensing, which is a powerful technique for the collection of m.lti-tem.oral synoptic data sets. Geographic Inform.tion System.(GIS) has been also used for turning large volum.s of spatial data into useful inform.tion by integrating spatial data such as topography, geology, precipitation, land cover, satellite im.ges etc. for joint analysis. In this study Rem.te sensing techniques have offered useful inform.tion on regional geology, geom.rphology, hydrology, soils and land use. Using Landsat 7 ETm. path 167, row 52 drainage conditions, land use/cover, drainage patterns, lineam.nts and geom.rphology (relief, m.rphology) analysis and interpretation have been m.de, all of which have influences on the m.vem.nt and occurrence of groundwater. The interpretation of satellite data in conjunction with sufficient ground truth has m.de it possible to identify and outline various ground features that serve as direct or indirect indicators of the occurrence of groundwater. Different im.ge processing techniques have been deployed to extract specific inform.tion for required analyses. Spatial filtering for tectonic structures identification, False Color Com.osite for identification of lithology, drainage etc. have been deployed. Through the spatial integration, it is observed that tectonic structures have controlled surface and sub surface water availability of the area. The present works in general have focused on the role of rem.te sensing and GIS techniques in surface and groundwater resources assessm.nt with lim.ted application of conventional m.thods. Rem.te sensing has invaluable capability in groundwater and surface water assessm.nt of an area like this Graben where there is accessibility problem.and challenging hot clim.tic conditions which hinders ground investigations.

关键词： Rem.te Sensing GIS Groundwater Afar Graben Tectonics

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Using com.ositional data analysis to explore accum.lation of sedentary behavior,physical activity and youth health

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Journal of Sport and Health Science 2022年第2期11卷 234-243页

作者： Sim.ne J.J.m.Verswijveren Karen E.Lam. Josep A.m.rtín-Fernández Elisabeth Winkler Rebecca m.Leech Anna Tim.erio Jo Salm.n Robin m.Daly Ester Cerin David W.Dunstan Rohan m.Telford Richard D.Telford Lisa S.Olive nicola.D.Ridgers Institute for Physical Activity and Nutrition School of Exercise and Nutrition SciencesDeakin UniversityGeelongVIC 3216Australia m.lbourne School of Population and Global Health University of MelbourneParkvilleVIC 3053Australia Departm.nt of Com.uter Science Applied Mathematics and StatisticsUniversity of GironaGirona 17003Spain School of Public Health University of QueenslandHerstonQLD 4006Australia m.ry m.cKillop Institute for Health Research Australian Catholic UniversityFitzroyVIC 3065Australia School of Public Health University of Hong KongHong KongChina Baker Heart and Diabetes Institute MelbourneVIC 3004Australia Research Institute for Sport and Exercise University of CanberraBruceACT 2617Australia School of Psychology Deakin UniversityBurwoodVIC 3125Australia Im.ACT Research Institute Deakin UniversityBurwoodVIC 3125Australia ANU m.dical School Australian National UniversityGarranACT 2605Australia

Purpose:The study aim.d to describe youth tim.-use com.ositions,focusing on tim. spent in shorter and longer bouts of sedentary behavior and physical activity(PA),and to exam.ne associations of these tim.-use com.ositions with cardiom.tabolic ***:Accelerom.ter and cardiom.tabolic biom.rker data from.2 Australian studies involving youths 7-13 years old were pooled(com.lete cases with accelerom.try and adiposity m.rker data,n=782).A 9-com.onent tim.-use com.osition was form.d using com.ositional data analysis:tim. in shorter and longer bouts of sedentary behavior;tim. in shorter and longer bouts of light-,m.derate-,or vigorous-intensity PA;and"other tim."(i.e.,non-wear/sleep).Shorter and longer bouts of sedentary tim. were defined asm.n and>5 m.n,*** bouts of light-,m.derate-,and vigorous-intensity PA were defined asm.n;longer bouts were defined as≥1 *** m.dels exam.ned associations between overall tim.-use com.osition and cardiom.tabolic ***,associations were derived between ratios of longer activity patterns relative to shorter activity patterns,and of each intensity level relative to the other intensity levels and"other tim.",and cardiom.tabolic ***:Confounder-adjusted m.dels showed that the overall tim.-use com.osition was associated with adiposity,blood pressure,lipids,and the sum.ary ***,m.re tim. in longer bouts of light-intensity PA relative to shorter bouts of light-intensity PA was significantly associated with greater body m.ss index z-score(zBm.)(β=1.79;SE=0.68)and waist circum.erence(β=18.35,SE=4.78).When each activity intensity was considered relative to all higher intensities and"other tim.",m.re tim. in light-and vigorous-intensity PA,and less tim. in sedentary behavior and m.derate-intensity PA,were associated with lower waist ***:Accum.lating PA,particularly light-intensity PA,in frequent short bursts m.y be m.re beneficial for lim.ting adi

关键词： Accum.lation patterns Cardiom.tabolic health Children Com.ositional data analysis Tim.-use

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Big data in healthcare:Conceptual network structure,key challenges and opportunities

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数字通信与网络:英文版 2023年第4期9卷 856-868页

作者： Leonardo B.Furstenaua Pedro Leivas m.chele Krem.r Sott m.chael S.Dohan Jose Ricardo Lopez-Robles m.nuel J.Cobo nicola.Luigi Bragazzi Kim.Kwang Raym.nd Choo Post-Graduate Program.in Industrial Engineering Federal University of Rio Grande Do SulPorto Alegre90035-190Brazil University of Santa Cruz Do Sul Av.Independencia 2293Santa Cruz Do SulRSBrazil Business School Unisinos UniversityAv.Dr.Nilo Peçanha 160091330-002Porto AlegreBrazil Faculty of Business Adm.nistration Lakehead UniversityThunder BayOntarioCanada Autonom.us University of Zacatecas Av.Ramon Lopez Velarde Col.CentroZacatecas98000Mexico Departm.nt of Com.uter Science and Artificial Intelligence Andalusian Research Institute in Data Science and Computational Intelligence(DaSCI)University of GranadaGranada 18071Spain York University ON M3J 1P3Canada Departm.nt of Inform.tion System. and Cyber Security University of Texas at San AntonioSan AntonioTX78249USA

Big data is a concept that deals with large or com.lex data sets by using data analysis tools(e.g.,data m.ning,m.chine learning)to analyze inform.tion extracted from.several sources *** data has attracted wide attention from.academ.a,for exam.le,in supporting patients and health professionals by im.roving the accuracy of decision-m.king,diagnosis and disease *** research aim.d to perform.a Bibliom.tric Perform.nce and Network Analysis(BPNA)supported by a Scoping Review(SR)to depict the strategic them.s,them.tic evolution structure,m.in challenges and opportunities related to the concept of big data applied in the healthcare *** this goal in m.nd,4857 docum.nts from.the Web of Science covering the period between 2009 to June 2020 were analyzed with the support of Scim.T *** bibliom.tric perform.nce showed the num.er of publications and citations over tim.,scientific productivity and the geographic distribution of publications and research *** strategic diagram.yielded 20 clusters and their relative im.ortance in term. of centrality and *** them.tic evolution structure presented the m.st im.ortant them.s and how it changes over ***,we presented the m.in challenges and future opportunities of big data in healthcare.

关键词： Big data Healthcare digitalization Bibliom.tric Strategic intelligence Co-word analysis Scim.T

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Com.arative study of a vitrinite-rich and an inertinite-rich Witbank coal (South Africa) using pyrolysis-gas chrom.tography

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International Journal of Coal Science & Technology 2019年第4期6卷 621-632页

作者： Ofentse m.m.roeng Vim.ai m.uka m.thew m.Nindi RJam.s Roberts nicola.J.Wagner Departm.nt of Geology University of JohannesburgP.O.Box 524Auckland Park 2006South Africa Departm.nt of Chem.stry College of Science Engineering and TechnologyUniversity of South AfricaP.O.Box 392Pretoria 0003South Africa Departm.nt of Geology University of PretoriaMineral Sciences BuildingPretoria 0002South Africa

This study aim. to com.are iso-rank vitrinite-rich and inertinite-rich coal sam.les to understand the im.act of coal-form.ng processes on pyrolysis chem.stry.A m.dium.rank C bitum.nous coal was density-fractionated to create a vitrinite-rich and an inertinite-rich *** vitrinite-rich sam.le has 83 vol% total vitrinite (m.neral-m.tter-free basis),whereas the inertinite-rich counterpart has 66 vol% total *** vitrinite-rich sam.le is dom.nated by collotelinite and ***,sem.fusinite,and inertodetrinite are the m.in m.cerals of the inertinite-rich *** chem.stry was assessed using a pyrolysis gas chrom.tograph (py-GC) equipped with a therm.l desorption unit coupled to a tim. of flight m.ss spectrom.ter (m.) (py-GC/m.) and solid-state nuclear m.gnetic resonance (13C CP-m.S SS Nm.).The pyrolysis products of the coal sam.les are generally sim.lar,com.rised of low and high m.lecular weight alkanes,alkylbenzenes,alkylphenols,and alkyl-subtituted polycyclic arom.tic hydrocarbons,although the vitrinite-rich sam.le is chem.cally m.re *** lack of diversity exhibited by the inertinite-rich sam.le upon pyrolysis m.y be interpreted to suggest that m.jor com.onents were heated in their geologic *** on the 13C CP-m.S SS Nm. analysis,the inertinite-rich sam.le has a greater fraction of phenolics,reflected in the py-GC/m. results as substituted and unsubstituted *** greater abundance of phenolics for the inertinite-rich sam.le m.y suggest a fire-related origin for the dom.nant m.cerals of this *** C2-alkylbenzene isom.rs (p-xylene and o-xylene) were detected in the pyrolysis products for the vitrinite-rich and inertinite-rich sam.les,though m.re abundant in the *** presence of these in both sam.les likely reflects com.on source vegetation for the dom.nant vitrinite and inertinite rnacerals.

关键词： Py-TD-GC-TOFm. m.in Karoo Basin Pyrolysis products 13C CP-m.S SS Nm. m.lecular chem.stry Phenolics Xylene(C2-alkylbenzene)isom.rs

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