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Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications

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npj computational Materials 2021年第1期7卷 641-649页

作者： Yangyang Wan Fernando Ramirez Xu Zhang Thuc-Quyen Nguyen guillermo c.bazan Gang Lu Department of Physics and Astronomy California State University NorthridgeNorthridgeCaliforniaUSA Department of chemistry and Biochemistry University of CaliforniaSanta BarbaraCaliforniaUSA

conjugated polyelectrolytes(cPEs),comprised of conjugated backbones and pendant ionic functionalities,are versatile organic materials with diverse ***,the myriad of possible molecular structures of cPEs render traditional,trial-and-error materials discovery strategy ***,we tackle this problem using a data-centric approach by incorporating machine learning with high-throughput first-principles *** systematically examine how key materials properties depend on individual structural components of cPEs and from which the structure–property relationships are *** means of machine learning,we uncover structural features crucial to the cPE properties,and these features are then used as descriptors in the machine learning to predict the properties of unknown ***,we discover promising cPEs as hole transport materials in halide perovskite-based optoelectronic devices and as photocatalysts for water *** work could accelerate the discovery of cPEs for optoelectronic and photocatalytic applications.

关键词： conjugated backbone photocatalytic

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有机太阳能电池的界面修饰

有机太阳能电池的界面修饰

Recent innovations in laser additive manufacturing of titanium alloys

中国化学会第30届学术年会-论坛二：新型前沿交叉化学论坛

作者：周惠琼 Thuc-Quyen Nguyen guillermo c.bazan Alan J.Heeger 国家纳米科学中心 center for Polymer and Organic Solids University of California at Santa Barbara

由共轭聚电解质给体和富勒烯受体组成的有机异质结(BHJ)太阳能电池,具有价格低廉、质量轻和柔性可弯曲等优点[1]。除了新材料合成和形貌调控,界面修饰对于提高有机太阳能电池的器件转换效率和稳定性具有非常重要的意义[2]。为了提高电... 详细信息

由共轭聚电解质给体和富勒烯受体组成的有机异质结(BHJ)太阳能电池,具有价格低廉、质量轻和柔性可弯曲等优点[1]。除了新材料合成和形貌调控,界面修饰对于提高有机太阳能电池的器件转换效率和稳定性具有非常重要的意义[2]。为了提高电极的电荷选择性和减小电荷收集的能量势垒,具有电子阻挡能力的空穴传输层(HTL)常被插入到阳极和BHJ活性层之间,而具有空穴阻挡能力的电子传输层(ETL)则被插入到阴极和BHJ活性层之间。金属性的聚合物PEDOT:PSS是有机BHJ电池最常用的空穴传输层,因为其溶液可加工性,合适的功函数,良好的导电性,以及在可见-红外区的优良光学透过性[3]。然而,在基于碱性基团的有机活性层器件中,PEDOT:PSS本征的p H酸性特性会导致界面质子化现象,从而限制了器件的效率。我们将一种新型的,p H中性的,水/醇溶性的共轭聚电解质(简称cPE-K)作为空穴传输材料用于p-DTS(PTTh):PcBM器件中,其转化效率比PEDOT:PSS器件提高了60%,内建电场V得到了增强,串联电阻R得到了降低,从而增强了电荷收集。这些效应主要来源于cPE-K消除了界面质子化以及界面能量势垒。

关键词：有机太阳能电池界面修饰电子传输层空穴传输层

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International Journal of Extreme Manufacturing 2024年第3期6卷 2-37页

作者： Jinlong Su Fulin Jiang Jie Teng Lequn chen Ming Yan guillermo Requena Lai-chang Zhang Y Morris Wang Ilya V Okulov Hongmei Zhu chaolin Tan college of Materials Science and Engineering Hunan UniversityChangsha 410082People’s Republic of China Singapore Institute of Manufacturing Technology(SIM Tech) Agency for ScienceTechnology and Research(A∗STAR)5 Cleantech LoopSingapore 636732Singapore Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055People’s Republic of China Institute of Materials Research German Aerospace Center(DLR)Linder Höhe51147 CologneGermany centre for Advanced Materials and Manufacturing Edith Cowan University270 Joondalup DriveJoondalupPerthWestern Australia 6027Australia Department of Materials Science and Engineering University of CaliforniaLos AngelesCA 900095United States of America Leibniz Institute for Materials Engineering-IWT Badgasteiner Str.328359 BremenGermany Faculty of Production Engineering University of BremenBadgasteiner Str.128359 BremenGermany Key Laboratory of Hunan Province of Equipment Safety Service Technology under Extreme Environment University of South ChinaHengyangPeople’s Republic of China RWTH Aachen University Metallic Structures and Materials Systems for Aerospace EngineeringD-52062 AachenGermany

Titanium(Ti)alloys are widely used in high-tech fields like aerospace and biomedical *** additive manufacturing(LAM),as an innovative technology,is the key driver for the development of Ti *** the significant advancements in LAM of Ti alloys,there remain challenges that need further research and development *** recap the potential of LAM high-performance Ti alloy,this article systematically reviews LAM Ti alloys with up-to-date information on process,materials,and *** feasible solutions to advance LAM Ti alloys are reviewed,including intelligent process parameters optimization,LAM process innovation with auxiliary fields and novel Ti alloys customization for *** auxiliary energy fields(***,acoustic,mechanical deformation and magnetic fields)can affect the melt pool dynamics and solidification behaviour during LAM of Ti alloys,altering microstructures and mechanical *** kinds of novel Ti alloys customized for LAM,like peritecticα-Ti,eutectoid(α+β)-Ti,hybrid(α+β)-Ti,isomorphousβ-Ti and eutecticβ-Ti alloys are reviewed in ***,machine learning in accelerating the LAM process optimization and new materials development is also *** review summarizes the material properties and performance envelops and benchmarks the research achievements in LAM of Ti *** addition,the perspectives and further trends in LAM of Ti alloys are also highlighted.

关键词： additive manufacturing titanium alloys auxiliary field machine learning aerospace materials lightweight materials novel alloys

Twenty years of population dynamics in European beech-oak forest at their rear range margin anticipate changes in its structure and composition

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Forest Ecosystems 2024年第3期11卷 358-370页

作者： álvaro Rubio-cuadrado Iciar Alberdi Isabel canellas Fernando Montes Jesús Rodríguez-calcerrada Rosana López guillermo G.Gordaliza María Valbuena-carabana Nikos Nanos Ramón Perea Luis Gil Departamento de dinamica y gestion forestal Instituto de Ciencias Forestales(ICIFOR-INIA)CSICCtra.La Coruna km 7.528040MadridSpain Departamento de Sistemas y Recursos Naturales Escuela Tecnica Superior de Ingeniería de MontesForestal y del Medio NaturalUniversidad Politecnica de Madrid.Ciudad Universitaria s/n28040MadridSpain School of Forestry and Natural Environment Aristotle University of ThessalonikiUniversity Campus54124ThessalonikiGreece

There is an increasing interest in restoring degraded forests,which occupy half of the forest *** the forms of restoration,passive restoration,which involves the elimination of degrading factors and the free evolution of natural dynamics by applying minimal or no management,is gaining *** dynamics is difficult to predict due to the influence of multiple interacting factors such as climatic and edaphic conditions,composition and abundance of species,and the successional character of these ***,we study the natural dynamics of a mixed forest located in central Spain,which maintained an open forest structure,due to intensive use,until grazing and cutting were banned in the *** most frequent woody species in this forest are Fagus sylvatica,Quercus petraea,Quercus pyrenaica,Ilex aquifolium,Sorbus aucuparia,Sorbus aria and Prunus avium,with contrasting shade and drought *** species are common in temperate European deciduous forest and are found here near their southern distribution limit,except for *** order to analyze forest dynamics and composition,three inventories were carried out in 1994,2005 and *** results show that,despite the Mediterranean influence,the natural dynamics of this forest has been mainly determined by different levels of shade *** the abandonment of grazing and cutting,*** expanded rapidly due to its lower shade tolerance,whereas after canopy closure and forest densification,shade-tolerant species gained ground,particularly ***,despite its lower drought and late-frost *** the current dynamics continue,*** will overtake the rest of the species,which will be relegated to sites with shallow soils and steep ***,all the multi-centennial beech trees,which are undergoing a rapid mortality and decline process,will disappear.

关键词： Forest succession Secondary forest Woodland Mixed forest competition Recruitment

Integrative Analysis of Transcriptome and Phenolic compounds Profile Provides Insights into the Quality of Soursop (Annona muricata L.) Fruit

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Phyton-International Journal of Experimental Botany 2024年第7期93卷 1717-1732页

作者： Yolotzin Apatzingán Palomino-Hermosillo Ángel Elpidio Díaz-Jasso Rosendo Balois-Morales Verónica AlhelíOchoa-Jiménez Pedro Ulises Bautista-Rosales guillermo Berumen-Varela Unidad de Tecnología de Alimentos-Secretaría de Investigación y Posgrado Universidad Autónoma de Nayarit.Ciudad de la Cultura SNTepic63000NayaritMéxico Programa Académico de Biología Unidad Académica de AgriculturaUniversidad Autónoma de NayaritKm.9.Carretera Tepic-CompostelaXalisco63780NayaritMéxico Estancias Posdoctorales-consejo Nacional de Humanidades Ciencias y TecnologíasCoordinación de Apoyos a Becarios e InvestigadoresDirección de PosgradoCiudad de México03940México

Soursop(Annona muricata L.)is a tropical fruit highly valued for its uniqueﬂavor,nutritional value,and health-promoting *** ripening process of soursop involves complex changes in gene expression and metabo-lite accumulation,which have been studied using various omics *** analysis has provided insights into the regulation of key genes involved in ripening,while metabolic compound analysis has revealed the presence of numerous bioactive compounds with potential health beneﬁ***,the integration of transcrip-tome and metabolite compound data has not been extensively explored in ***,in this paper,we present a comprehensive analysis of the transcriptome and phenolic compound proﬁles of soursop during *** integration analysis showed that the genes and phenolic compounds were mainly involved in the starch and sucrose metabolism pathways during soursop ***,the phenolic compounds Kaempferol 3-Q-galactoside,Procyanidin c1,Procyanidin trimmer c1,and m-coumaric,as well as the genes Ubiquitin-like protein 5(UBL5_ARATH),ATP-dependent zinc metalloprotease FTSH8(FTSH8_ORYSJ),Zinc transporter 4(ZIP4_AR-ATH),Thioredoxin-like 3-1(TRL31_ORYSJ),Mitogen-activated protein kinase YODA(YODA_ARATH),R-man-delonitrile lyase-like(MGL_ARATH),26s protease regulatory subunit 6A homolog(PRS6_SOLLc),cytochrome P45072A13(c7A13ARATH),cytochrome P45084A1(c84A1_ARATH)and Homoserine O-trans-acetylase(MET2-ORYSJ)were correlated and differentially accumulated and expressed,*** study provides new insights into the molecular mechanisms underlying soursop ripening and may contribute to the development of strategies for improving the nutritional quality and shelf life of this important fruit.

关键词： Bioinformatics data integration genes metabolites postharvest storage ripening

Feeding calcium Salts of Linseed Oil on Metabolic Status and Reproductive Traits in Grazing Dairy cows

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Open Journal of Animal Sciences 2024年第3期14卷 219-233页

作者： Jesica Daniela Iorio Yaliska Moreno González Maria Florencia Olmeda Dino curletto Daniel Edgardo Scandolo Martin guillermo Maciel Rafael Alejandro Palladino Mauricio Javier Giuliodori Eloy Eduardo Salado School of Agriculture of the University of Buenos Aires (FAUBA) Buenos Aires Argentina Faculty of Agricultural Sciences National University of Lomas de Zamora (UNLZ) Lomas de Zamora Argentina Rafaela Agricultural Experiment Station National Institute of Agricultural Technology (INTA) Rafaela Argentina Faculty of Veterinary Science La Plata National University (FCV) La Plata Argentina

This experiment aimed to evaluate the effect of calcium salts of linseed oil (rich in alpha-linolenic acid (ALA, c18:3n-3) on metabolic and reproductive traits in high-producing dairy cows under grazing. Thirty-six Holstein dairy cows were randomly assigned, in a complete block design, to receive ALA supplementation (0.85 kg∙day−1 of calcium salts of linseed oil) or to remain as untreated control (cON). The concentrate was formulated to offer the same amount of energy across treatments (cON cows received an extra kg of corn to compensate for the higher energy density of ALA treatment). A PMR + Alfalfa pasture was offered to all cows at the same time. A fixed time artiﬁcial insemination (FTAI) at 80 DIM, preceded by a Presynch plus Ovsynch protocol was implemented for the first service and later, on return to estrus, heat detection and artiﬁcial insemination (AI) were performed. Pregnancy diagnosis was checked at 30, 42, 60, and 90 d after AI. Blood and milk samples were taken biweekly. Treatment affected plasma cholesterol concentration (160.36 vs. 186.70 mg∙dl−1, p = 0.03, for ALA and cON, respectively) and on size of corpus luteum (cL, 17.6 vs. 13.7 mm, p = 0.02, for ALA and cON, respectively). Supplementation tended (p = 0.136) to increase conception rate by 200 DIM (81.69% vs. 55.43% in ALA and cON cows, respectively). However, treatment had no effect (p > 0.05) on body weight (BW), body condition score (BcS), and circulating levels of beta-hydroxybutyrate (BHBA), glucose, insulin, growth hormone (GH) and insulin-like growth factor (IGF-I). Our results suggest that supplementation with calcium salts of linseed oil could enhance ovarian function without affecting energy metabolism in early lactation dairy cows.

关键词： α-Linolenic Acid Supplementation Reproduction Grazing Dairy cows

Oral disease is linked to low nestling condition and brood size in a raptor species living in a highly modified environment

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current Zoology 2023年第2期69卷 109-120页

作者： guillermo Blanco Oscar Frias Aida Pitarch Martina carrete Department of Evolutionary Ecology Museo Nacional de Ciencias NaturalesCSiC.Jose Gutierrez Abascal 2Madrid 28006Spain Department of Physical Chemical and Natural SystemsUniversidad Pablo de OlavideSevilla 41013Spain Department of Microbiology and Parasitology Faculty of PharmacyComplutense University of Madrid(UCM)and Ramon y Cajal Institute of Health Research(IRYCIS)Madrid 28040Spain Teaching Unit of Microbiology and Parasitology Faculty of Optics and OptometryComplutense University of Madrid(UCM)Madrid 28037Spain

Anthropogenic stressors can favor the occurrence of noninfectious disease that can be worsened by the impact of opportunistic pathogens,making the epizootiology of environmental diseases difficult to *** incidence and impact of oral lesions in nestlings of a facultative scavenger species,the black kite Milvus migrans,were examined over seven breeding seasons in the highly degraded environment close to Madrid,*** found an overall prevalence of 31%of nestlings with oral lesions,with no clear spatial pattern in nests with affected and unaffected *** occurrence and number of oral lesions were negatively associated with nestling body condition and brood ***,where all siblings had oral lesions,were smaller than those where some or all siblings were apparently healthy,suggesting that oral disease could be causing nestling mortality and,consequently,brood size *** turn,nestling body condition was negatively affected by lesion occurrence,brood size,and laying *** these relationships were bidirectional,piecewise structural equation modeling analyses showed a greater negative effect of body condition on lesion occurrence than vice versa,indicating that nestlings in poorer body condition were more likely to develop oral lesions(which could contribute to aggravate their state of deterioration)than those in better *** from small broods were also more likely to have oral disease(directly or indirectly through their lower body condition)than nestlings from large *** that hatched last in the broods showed greater development stress than those that hatched *** stressors could trigger poor body condition,and contribute to microbiota dysbiosis-related *** further research is needed to determine the consequences for the long-term fitness of individuals,actions should be taken to mitigate adverse conditions that may favor the appearance of environmental diseases associatedwithpe

关键词： breeding success body condition developmental stress environmental disease habitat degradation opportunistic pathogens pollution raptor

The effect of rippling on the mechanical properties of graphene

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Nano Materials Science 2022年第1期4卷 18-26页

作者： guillermo Lopez-Polin cristina Gomez-Navarro Julio Gomez-Herrero Instituto de ciencia de Materiales de Madrid CSICMadrid E 28049Spain Departamento de Física de La Materia condensada Universidad Autónoma de MadridMadridE-28049Spain IFIMAc condensed Matter Physics center(IFIMAc).Universidad Autónoma de Madrid MadridE-28049Spain

Graphene is the stiffest material known so far but, due to its one-atom thickness, it is also very ***, free-standing graphene exhibit ripples that has major effects on its elastic properties. Here we will summarize three experiments where the influence of rippling is essential to address the results. Firstly, we observed that atomic vacancies lessen the negative thermal expansion coefficient(TEc) of free-standing *** also observed an increase of the Young's modulus with global applied strain and with the introduction of small density defects that we attributed to the decrease of rippling. Here, we will focus on a surprising feature observed in the data: the experiments consistently indicate that only the rippling with wavelengths between 5 and 10 nm influences the mechanics of graphene. The rippling responsible of the negative TEc and anomalous elasticity is thought to be dynamic, i.e. flexural phonons. However, flexural phonons with these wavelengths should have minor effects on the mechanics of graphene, therefore other mechanisms must be considered to address our observations. We propose static ripples as one of the key elements to correctly understand the thermomechanics of graphene and suggest that rippling arises naturally due to a competition of symmetry breaking and anharmonic fluctuations.

关键词： Graphene Mechanical properties Atomic force microscopy Defects Ripples Stmain

Photoelectrochemical cO_(2) electrolyzers: From photoelectrode fabrication to reactor configuration

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Journal of Energy chemistry 2023年第10期85卷 455-480,I0012页

作者： Jose Antonio Abarca guillermo Díaz-Sainz Ivan Merino-Garcia Angel Irabien Jonathan Albo Departamento de Ingenierías Química y Biomolecular Universidad de CantabriaETSIITAvenida de los Castros s/n39005 SantanderSpain

The photoelectrochemical conversion of cO_(2) into value-added products emerges as an attractive approach to alleviate climate change. One of the main challenges in deploying this technology is, however, the development and optimization of(photo)electrodes and photoelectrolyzers. This review focuses on the fabrication processes, structure, and characterization of(photo)electrodes, covering a wide range of fabrication techniques, from rudimentary to automated fabrication processes. The work also highlights the most relevant features of(photo)electrodes, with special emphasis on how to measure and optimize them. Finally, the review analyses the integration of(photo)electrodes in different photoelectrolyzer architectures, analyzing the most recent research work that comprises photocathode, photoanode,photocathode-photoanode, and tandem photoelectrolyzer configurations to ideally achieve self-sustained cO_(2) conversion systems. Overall, comprehensive guidelines are provided for future advancements in developing effective devices for cO_(2) conversion, bridging the gap towards the use of sunlight as the unique energy input and practical applications.

关键词： Decarbonization cO_(2)photoelectroreduction (Photo)Electrodes Fabrication techniques Photoelectrolyzer configuration