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

Open Journal of Psychiatry（精神病学期刊） 2024年第3期 223页

作者： Philippe Granato Shreekumar Vinekar jean-Pierre Van Gansberghe Raymond Bruyer

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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

Dry reforming of methane on doped Ni nanoparticles:Featureassisted optimizations and ranking of doping metals for direct activations of CH_(4) and CO_(2)

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Nano Research 2022年第10期15卷 9670-9682页

作者： Shiru Lin jean-Baptiste Tristan Yang Wang Junwei Lucas Bao Department of Chemistry Boston CollegeChestnut HillMassachusetts 02467USA Department of Computer Science Boston CollegeChestnut HillMassachusetts 02467USA

As a vital energy resource and raw material for many industrial products,syngas(CO and H_(2))is of great *** reforming of methane(DRm)is an important approach to producing syngas(with a hydrogen-to-carbon-monoxide ratio of 1:1 in principle)from methane and carbon dioxide,with a lower operational cost as compared to other reforming ***,many pure metallic catalysts used in DRm face deactivation issues due to coke formation or sintering of the metal particles.A systematic search for highly efficient metallic catalysts,which reduce the reaction barriers for the rate-determining steps and resist carbon deposition,is urgently *** is a typical low-cost transition metal for activating the C–H bond in *** this work,we applied a two-step workflow to search for nickel-based bimetallic catalysts with doping metals m(m-Ni)by combining density functional theory(DFT)calculations and machine learning(mL).We focus on the two critical steps in DRm—CH_(4) and CO_(2) direct *** used DFT and slab models for the Ni(111)facet to explore the relevant reaction pathways and constructed a data set containing structural and energetic information for representative m-Ni *** used this dataset to train mL models with chemical-knowledge-based features and predicted CH_(4) and CO_(2) dissociation energies and barriers,which revealed the composition–activity relationships of the bimetallic *** also used these models to rank the predicted catalytic performance of candidate systems to demonstrate the applicability of mL for catalyst *** emphasized that mL ranking models would be more valuable than regression models in high-throughput ***,we used our trained model to screen 12 unexplored m-Ni systems and showed that the DFT-computed energies and barriers are very close to the mL-predicted values for top candidates,validating the robustness of the trained model.

关键词： Ni-based bimetallic catalysts dry reforming of methane syngas production CH_(4)and CO_(2)direct activations ranking model

An Efficient Bio-inspired Oxygen Reduction Reaction Catalyst:mnO_(x)Nanosheets Incorporated Iron Phthalocyanine Functionalized Graphene

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能源与环境材料（英文） 2021年第3期4卷 474-480页

作者： Xing Wu Yi Cheng jean-Pierre Veder San Ping Jiang Department of Environmental Engineering School of Metallurgy and EnvironmentCentral South UniversityChangsha 410083China National Engineering Technology Research Center for Control and Treatment of Heavy-metal Pollution Changsha 410083China John de Laeter Centre Curtin UniversityPerth WA 6102Australia Fuels and Energy Technology Institute Curtin UniversityPerth WA 6102Australia

Oxygen reduction reaction(ORR)catalysts play a critical role in energy storage and conversion devices and have been attracted enormous interests,and however,it remains challenging to develop highly active cheap catalysts in a simple and green *** by the heme-copper oxidases(HOCs),in which the ORR active center is originated from the incorporation of Fe-N_(4)with copper atom,we here developed a fine manganese oxide nanosheets(mnO_(x)NSs)integrated with iron phthalocyanine(FePc)anchored on highly conductive graphene(mnO_(x)/FePc-G)through a green route only involve ethanol as the *** bio-inspired catalyst mnO_(x)/Fe Pc-G demonstrated high ORR activity with a half-wave potential(E_(1/2))of 0.887 V,about 57 mV more positive than that of Pt/*** the current density(j)at 0.9 V is about 1.9 m A cm^(-2),which is three times of Pt/C and *** importantly,the bio-inspired systems show superior stability in comparison to commercial Pt/C,showing a potential of 0.863 V to deliver a j of 3 mA cm^(-2)after 18000 s polarization,about 80 mV higher than that of 0.783 V for Pt/*** high activity is contributed by the integration of the Fe Pc and mnO_(x)NSs that plays the role to assist the cleavage of the O_(2)*** approach provides a new evidence to develop highly efficient ORR catalysts through imitate the naturally involved systems through a simple route.

关键词： bio-inspired heme-copper oxidases iron phthalocyanine mnO_(x)nanosheets oxygen reduction reaction

Disaster Risk management Through the Design Safe Cyberinfrastructure

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International Journal of Disaster Risk Science 2020年第6期11卷 719-734页

作者： jean-Paul Pinelli maria Esteva Ellen m.Rathje David Roueche Scott J.Brandenberg Gilberto mosqueda Jamie Padgett Frederick Haan Department of mechanical and Civil Engineering Florida Institute of TechnologyMelbourneFL 32901USA Texas Advanced Computing Center University of Texas at AustinAustinTX 78712USA Department of Civil Engineering University of Texas at AustinAustinTX 78712USA Department of Civil Engineering Auburn UniversityAuburnAL 36849USA Department of Civil and Environmental Engineering University of California in Los AngelesLos AngelesCA 90095USA Department of Structural Engineering University of California in San DiegoLa JollaCA 92093USA Department of Civil and Environmental Engineering Rice UniversityHoustonTX 77005USA Engineering Department Calvin CollegeGrand RapidsMI 49546USA

Design Safe addresses the challenges of supporting integrative data-driven research in natural hazards *** is an end-to-end data management,communications,and analysis platform where users collect,generate,analyze,curate,and publish large data sets from a variety of sources,including experiments,simulations,field research,and post-disaster *** achieves key objectives through:(1)integration with high performance and cloud-computing resources to support the computational needs of the regional risk assessment community;(2)the possibility to curate and publish diverse data structures emphasizing relationships and understandability;and(3)facilitation of real time communications during natural hazards events and disasters for data and information *** resultant services and tools shorten data cycles for resiliency evaluation,risk modeling validation,and forensic *** article illustrates salient features of the *** summarizes its design principles,architecture,and *** focus is on case studies to show the impact of Design Safe on the disaster risk *** Next Generation Liquefaction project collects and standardizes case histories of earthquake-induced soil liquefaction into a relational database—Design Safe—to permit users to interact with the *** can correlate in Design Safe building dynamic characteristics based on data from building sensors,with observed damage based on ground motion *** groups upload,curate,and publish wind,seismic,and coastal damage data they gather during field reconnaissance missions,so these datasets are available shortly after a *** a part of the education and community outreach efforts of Design Safe,training materials and collaboration space are also offered to the disaster risk management community.

关键词： Cyberinfrastructure Design Safe Disaster risk management Natural hazard data management

Distribution modulo 1 of a linear sequence associated to a multiplicative function evaluated at polynomial arguments

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Science China mathematics 2010年第9期53卷 2203-2206页

作者： DESHOUILLERS jean-marc HASSANI mehdi Institut mathématique de Bordeaux UMR 5251Universit'e de Bordeaux et CNRS33405 TALENCE CedexFrance Department of mathematics Institute for Advanced Studies in Basic Sciences(IASBS)Zanjan 45137-66731P.O.Box 45195-1159Iran

In two previous papers,the first named author jointly with Florian Luca and Henryk Iwaniec,have studied the distribution modulo 1 of sequences which have linear growth and are mean values of multiplicative functions on the set of all the *** this note,we give a first result concerning sequences with linear growth associated to the mean values of multiplicative functions on a set of polynomial values,proving the density modulo 1 of the sequencem[∑((m2+1))(m2+1)(m≤n)]*** result is but an illustration of the theme which is currently being developed in the PhD thesis of the second named author.

关键词： distribution modulo 1 multiplicative function sieve

mechanical Characterization of Rubber Latex-Based Carpets (Hevea bresiliensis): Influence of Rubber Latex Content and Fiber Fabrics (Cotton and mosquito Nets) on Wear Resistance of Rubber Latex-Based Carpets

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Open Journal of Composite materials 2023年第3期13卷 47-55页

作者： Assoumou Joseph Yomanfo Obre Sery Paul Jolissaint Edjikémé Emeruwa mam.ry Adama Serifou Soil Water and Geomaterials Laboratory (UFR-STRM) Felix Houphouet-Boigny University Abidjan Ivory Coast

This work focuses on the development of carpets from sand, fabrics of cotton fiber and mosquito nets and rubber latex. Following a study on the choice of the best formulations, the quantity of rubber latex used for shaping varies between 14% and 18% (latex/sand + latex ratio) for the carpet with the fabric of mosquito nets and between 16% and 18% for the one made with the fabric of cotton fiber. Thus, with a mixture of sand, fiber fabrics (cotton and mosquito nets) and rubber latex, carpets were developed. In addition, the wear test carried out on these samples indicates that it is possible to produce carpets with the new material made of rubber sand and latex: SABLATEX At room temperature. Following the characterization test, it resorts to only 16% latex with cotton fiber fabric, allowing to have carpets with good mechanical characteristics.

关键词： Carpet Rubber Latex Wear Test Latex Content Fiber Fabrics

Pit-and trench-forming osteoclasts:a distinction that matters

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Bone Research 2015年第4期3卷 199-209页

作者： Ditte mH merrild Dinisha C Pirapaharan Christina m Andreasen Per Kjxrsgaard-Andersen Anas mJ mùller ming Ding jean-marie Delaissé Kent Sùe Department of Clinical Cell Biology Vejle Hospital/Lillebaelt HospitalInstitute of Regional Health ResearchUniversity of Southern Denmark Orthopaedic Research Laboratory Department of Orthopedic Surgery and TraumatologyOdense University HospitalUniversity of Southern Denmark Department of Orthopedic Surgery Vejle Hospital/Lillebaelt Hospital

Osteoclasts（OCs）seeded on bone slices either drill round pits or dig long *** pits correspond to intermittent resorption,trenches correspond to continuous and faster resorption and require a distinct assembly of the resorption *** is unknown whether the distinction between pits and trenches has any biological *** OCs prepared from different blood donors,we found that female OCs achieved increased resorption mainly through pit formation,whereas male OCs did so through trench *** formation went along with high collagenolytic activity and high cathepsin K（CatK）expression,thereby allowing deeper demineralization.A specific CatK inhibitor abrogated the generation of trenches,while still allowing the generation of *** obtained from bone marrow were more prone to generate trenches than those obtained from *** electron microscopy of bone surfaces eroded in vivo showed trenches and pits of similar size as those made by OCs in *** conclude that the distinction between trench-and pit-forming OCs is relevant to the differences among OCs from different skeletal sites,different individuals,including gender,and results from differences in colIagenolytic *** indicates a biological relevance and highlights the importance of discriminating between pits and trenches when assessing resorption.

关键词： trench cathepsin collagen faster prone assembly highlights thereby correspond apparatus

Hepatocyte nuclear factor 4-alpha involvement in liver and intestinal inflammatory networks

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World Journal of Gastroenterology 2014年第1期20卷 22-30页

作者： jean-Philippe Babeu Franois Boudreau Département d’ Anatomie et de Biologie Cellulaire Faculté de Médecine et des Sciences de la SantéUniversité de SherbrookeSherbrooke J1E 4K8QuébecCanada

Hepatocyte nuclear factor 4-alpha (HNF4-α) is a nuclear receptor regulating metabolism, cell junctions, differentiation and proliferation in liver and intestinal epithelial cells. mutations within the HNF4A gene are associated with human diseases such as maturity-onset diabetes of the young. Recently, HNF4A has also been described as a susceptibility gene for ulcerative colitis in genome-wide association studies. In addition, specific HNF4A genetic variants have been identified in pediatric cohorts of Crohn’s disease. Results obtained from knockout mice supported that HNF4-α can protect the intestinal mucosae against inflammation. However, the exact molecular links behind HNF4-α and inflammatory bowel diseases remains elusive. In this review, we will summarize the current knowledge about the role of HNF4-α and its isoforms in inflammation. Specific nature of HNF4-α P1 and P2 classes of isoforms will be summarized. HNF4-α role as a hepatocyte mediator for cytokines relays during liver inflammation will be integrated based on documented examples of the literature. Conclusions that can be made from these earlier liver studies will serve as a basis to extrapolate correlations and divergences applicable to intestinal inflammation. Finally, potential functional roles for HNF4-α isoforms in protecting the intestinal mucosae from chronic and pathological inflammation will be presented.

关键词： Hepatocyte nuclear factor 4-alpha Inflammatory bowel diseases Colitis-associated cancer Gastrointestinal tract Intestinal epithelium barrier Inflammation

Band-pass filtered velocity statistics in decaying turbulent box

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Theoretical & Applied mechanics Letters 2011年第4期1卷 40-44页

作者： J.m.Lenoir S.Simoёns jean-Noel Gence UmR CNRS 5509 LMFAECLUCB LyonIINSALyon.France

For homogeneous isotropic turbulence study,the acquisition of band-pass filtered velocity increments(FVI) in a non-forced turbulent box is still a challenge both experimentally and *** and associated physical processes,at a given instant,are permanently contaminated by a forcing process which can seldom be *** situation tends to be the origin of intermittency and the non-Gaussian probability density distribution for acceleration and velocity *** reveal implied mechanism,grid turbulence is adapted to observe non-perturbed homogeneous isotropic *** velocity increments(VI) can be obtained following Comte-Bellot and Corrsin(GCBC) by means of two point-two time shifted velocity *** is difficult to obtain decaying turbulence(DT) at large turbulent Reynolds number without pollution coming from *** it is also significant to investigate DT in low Reynolds number regimes to determine non-polluted *** similarity of DT between particle image velocimetry(PIV) and hot wire anemometry measurements by GCBC are *** we focus our tendency on VI and FVI probability density function(PDF) shapes in this *** conclusion,the tendency to Gaussian shape in inertial zone wavenumbers,demonstrates that there will be no intermittency if turbulent cascade is not perturbed.

关键词： velocity increment velocity inertial zone homogeneous turbulence PDF shape