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Tuning MXenes Towards Their Use in Photocatalytic Water Splitting

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Energy & Environmental Materials 2024年第6期7卷 321-331页

作者： Diego Ontiveros Sergi vela francesc Viñes Carmen Sousa Departament de Ciència de Materials i Química Física&Institut de Química Teòrica i Computacional(IQTCUB) Universitat de Barcelonac/Martíi Franquès 1-1108028 BarcelonaSpain

Finding appropriate photocatalysts for solar-driven water(H_(2)O)splitting to generate hydrogen(H_(2))fuel is a challenging task,particularly when guided by conventional trial-and-error experimental ***,density functional theory(DFT)is used to explore the MXenes photocatalytic properties,an emerging family of two-dimensional(2D)transition metal carbides and nitrides with chemical formula M_(n+1)X_(n)T_(x),known to be semiconductors when having T_(x)*** than 4,000 MXene structures have been screened,considering different compositional(M,X,T_(x),and n)and structural(stacking and termination position)factors,to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction *** from bandgap analysis show how,in general,MXenes with n=1 and transition metals from group III present the most cases with bandgap and promising sizes,with C-MXenes being superior to *** band alignment calculations of candidate systems with a bandgap larger than 1.23 eV,the minimum required for a water-splitting process,Sc_(2)CT_(2),Y_(2)CT_(2)(T_(x)=Cl,Br,S,and Se)and Y_(2)CI_(2)are highlighted as adequate photocatalysts.

关键词： Density Functional Theory MXenes Photocatalysis Water Splitting

Evaluation of conflict-resolution policies on controller taskload

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Chinese Journal of Aeronautics 2021年第5期34卷 315-330页

作者： Adan Ernesto vela William SINGHOSE Karen FEIGH John-Paul CLARKE Eric FERON Department of Industrial Engineering and Management System University of Central FloridaOrlandoFL 32816USA George W.Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGA 30332USA Daniel Guggenheim School of Aerospace Engineering Georgia Institute of TechnologyAtlantaGA 30332USA

In an effort to maintain safety while satisfying growing air traffic demand,air navigation service providers are considering the inclusion of advisory systems to identify potential conflicts and propose resolution commands for the air traffic controller to verify and issue to *** understand the potential workload implications of introducing advisory conflict-detection and resolution tools,this paper examines a metric of controller taskload:how many resolution commands an air traffic controller issues under the guidance of an advisory *** a simulation study,the research presented here evaluates how the underlying protocol of a conflict-resolution tool affects the controller taskload(system demands)associated with the conflict-resolution process,and implicitly the controller workload(physical and psychological demands).Ultimately,evidence indicates that there is significant flexibility in the design of conflict-resolution algorithms supporting an advisory system.

关键词： Air traffic control Air traffic management Conflict detection and resolution Decision-support tools Simulation analysis

Re-evaluating the importance of carbohydrates as regenerative biomaterials

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Regenerative Biomaterials 2019年第1期6卷 1-12页

作者： Heidi F.Oldenkamp Julia E.vela Ramirez Nicholas A.Peppas Institute for Biomaterials Drug Deliveryand Regenerative Medicine McKetta Department of Chemical Engineering Department of Biomedical Engineering Department of Pediatrics Dell Medical School Department of Surgery and Perioperative Care Dell Medical School Division of Molecular Pharmaceutics and Drug Delivery College of PharmacyThe University of Texas at AustinAustinTX 78712USA

Introduction Carbohydrates are the most abundant natural biomaterials in the *** interacting with cells of a variety of levels,they take part in essential functions of organisms including cellular communication,inflammation,infection development and *** carbohydrate–cell interactions occur on a variety of levels through glycoconjugates such as glycolipids,glycosaminoglycans(GAGs),glycoproteins and proteoglycans[1–4].The roles of carbohydrates in biological systems pose them as some of the most sought-after *** use of these multifaceted molecules provides the opportunity to tailor desired responses depending on the target application[1–5].

关键词： carbohydrate regenerative biomaterials polysaccharide tissue engineering

Bayesian optimization with active learning of design constraints using an entropy-based approach

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npj Computational Materials 2023年第1期9卷 1866-1879页

作者： Danial Khatamsaz Brent vela Prashant Singh Duane D.Johnson Douglas Allaire Raymundo Arróyave J.Mike Walker’66 Department of Mechanical Engineering Texas A&M UniversityCollege StationTX 77843USA Department of Materials Science and Engineering Texas A&M UniversityCollege StationTX 77843USA Ames Laboratory U.S.Department of EnergyIowa State UniversityAmesIA 50011USA Department of Materials Science&Engineering Iowa State UniversityAmesIA 50011USA Department of Industrial and Systems Engineering Texas A&M UniversityCollege StationTX 77843USA

The design of alloys for use in gas turbine engine blades is a complex task that involves balancing multiple objectives and *** alloys must be ductile at room temperature and retain their yield strength at high temperatures,as well as possess low density,high thermal conductivity,narrow solidification range,high solidus temperature,and a small linear thermal expansion *** Integrated Computational Materials Engineering(ICME)methods are not sufficient for exploring combinatorially-vast alloy design spaces,optimizing for multiple objectives,nor ensuring that multiple constraints are *** this work,we propose an approach for solving a constrained multi-objective materials design problem over a large composition space,specifically focusing on the Mo-Nb-Ti-V-W system as a representative Multi-Principal Element Alloy(MPEA)for potential use in next-generation gas turbine *** approach is able to learn and adapt to unknown constraints in the design space,making decisions about the best course of action at each stage of the *** a result,we identify 21 Pareto-optimal alloys that satisfy all *** proposed framework is significantly more efficient and faster than a brute force approach.

关键词： alloys solidification alloy

Analysis of the factors affecting LiDAR DTM accuracy in a steep shrub area

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International Journal of Digital Earth 2011年第6期4卷 521-538页

作者： J.Estornell L.A.Ruiz B.vela´zquez-Martı´ T.Hermosilla Departamento de Ingenierı´a Cartogra´fica Geodesia y Fotogrametrı´aUniversidad Polite´cnica de ValenciaCamino de Vera s/nValencia 46022Spain Departamento de Ingenierı´a Rural y Agroalimentaria Universidad Polite´cnica de ValenciaValenciaSpain

The creation of a quality Digital Terrain Model(DTM)is essential for representing and analyzing the Earth in a digital *** continuous improvements in the acquisition and the potential of airborne Light Detection and Ranging(LiDAR)data are increasing the range of applications of this technique to the study of the Earth *** aim of this study was to determine the optimal parameters for calculating a DTM by using an iterative algorithm to select minimum elevations from LiDAR data in a steep mountain area with shrub *** parameters were:input data type,analysis window size,and height *** effects of slope,point density,and vegetation on DTM accuracy were also *** results showed that the lowest root mean square error(RMSE)was obtained with an analysis window size of 10 m,5 m,and 2.5 m,rasterized data as input data,and height thresholds equal to or greater than 1.5 *** parameters showed a RMSE of 0.19 *** terrain slope varied from 010%to 5060%,the RMSE increased by 0.11 *** RMSE decreased by 0.06 m when point density was increased from 4 to 8 points/m2,and increased by 0.05 m in dense vegetation areas.

关键词： LiDAR digital earth Digital Terrain Model(DTM) filtering 3-D representation

Subclavian Impella 5.0 to the rescue in a non-ST elevation myocardial infarction patient requiring unprotected left main rotablation: A case report

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World Journal of Cardiology 2020年第4期12卷 155-160页

作者： Vasileios Panoulas María Monteagudo-vela Konstantinos Kalogeras Andre Simon Department of Cardiology Harefield HospitalRoyal Brompton and Harefield NHS Foundation TrustLondon UB96JHUnited Kingdom Cardiovascular Sciences National Heart and Lung InstituteImperial CollegeLondon SW72BUUnited Kingdom Department of Cardiothoracic Transplantation and Mechanical Circulatory Support Harefield HospitalRoyal Brompton and Harefield NHS Foundation TrustLondon UB96JHUnited Kingdom

BACKGROUND Often in patients with significant three-vessel or left main disease there is coexistent significant peripheral disease rendering them poor candidates for percutaneous left ventricular support during *** on the management of such cases is *** SUMMARY We describe a case of such a patient with critical distal left main disease and chronically occluded right coronary artery who presented with chest pain and a non-ST elevation myocardial infarction and had significantly impaired left ventricular *** the aid of our cardiothoracic surgeons a cut down subclavian Impella 5.0 was inserted and high risk rotablation percutaneous coronary intervention carried out *** This case highlights the need for cross-specialty collaborations in such high-risk cases were alternative access is needed for insertion of large bore mechanical circulatory support devices.

关键词： Impella Subclavian Rotablation Left main Percutaneous coronary intervention Case report

Animal models used to study direct peripheral nerve repair: a systematic review

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Neural Regeneration Research 2020年第3期15卷 491-502页

作者： francisco Javier vela Guadalupe Martínez-Chacón Alberto Ballestín JoséLuis Campos francisco Miguel Sánchez-Margallo Elena Abellán Department of Microsurgery Jesús Usón Minimally Invasive Surgery CentreCáceresSpain Scientific Director Jesús Usón Minimally Invasive Surgery CentreCáceresSpain

Objective:Peripheral nerve repair is required after traumatic *** common condition represents a major public health problem *** after nerve repair depends on several factors,including the severity of the injury,the nerve involved,and the surgeon’s technical *** the precise microsurgical repair of nerve lesions,adequate functional recovery is not always achieved and,therefore,the regeneration process and surgical techniques are still being ***-clinical animal models are essential for this research and,for this reason,the focus of the present systematic review(according to the PRISMA statement)was to analyze the different animal models used in pre-clinical peripheral nerve repair *** sources:Original articles,published in English from 2000 to 2018,were collected using the Web of Science,Scopus,and PubMed *** selection:Only preclinical trials on direct nerve repair were included in this *** articles were evaluated by the first two authors,in accordance with predefined data *** measures:The primary outcomes included functional motor abilities,daily activity and regeneration *** outcomes included coaptation technique and animal ***:This review yielded 267 articles,of which,after completion of the screening,49 studies were *** were 1425 animals in those 49 studies,being rats,mice,guinea pigs,rabbits,cats and dogs the different pre-clinical *** nerves used were classified into three groups:head and neck(11),forelimb(8)and hindlimb(30).The techniques used to perform the coaptation were:microsuture(46),glue(12),laser(8)and mechanical(2).The follow-up examinations were histology(43),electrophysiological analysis(24)and behavioral observation(22).Conclusion:The most widely used animal model in the study of peripheral nerve repair is the *** animal models are also used but the cost-benefit of the rat model provides several strengths over the ***

关键词： nerve microsurgery peripheral nerve regeneration repair reconstruction direct nerve repair animal model coaptation PRISMA systematic review

Nanovesicles Are Secreted during Pollen Germination and Pollen Tube Growth： A Possible Role in Fertilization

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Molecular Plant 2014年第3期7卷 573-577页

作者： Noela Prado Juan de Dios Alche Juan Casado-vela Salvador Mas Mayte Villalba Rosalia Rodriguez Eva Batanero Departamento de Bioquimica y Biologia Molecular Facultad de Qu[mica Universidad Complutense de Madrid 28040 Madrid Spain Departamento de Bioquimica Biologia Celular y Molecular de Plantas Estacion Experimental de1Zaidin (CSIC) E-18080 Granada Spain Spanish National Research Council (CSIC) Spanish National Centre for Biotechnoiogy (CNB) Darwin 3 Cantoblanco 28049 Madrid Spain

Dear Editor, During recent decades, a novel mechanism of secretion has been identified in a wide range of mammalian cells. It involves the release of bioactive membrane nanovesicles （30-100 nm）, termed exosomes, upon the fusion of multivesicular bodies with the plasma membrane （Thery et al., 2009）. Exosomes are implicated in diverse functions, such as scavenging of archaic proteins, intercellular messengers delivering cell-specific signals, and vehicles for transmissible pathogens. Exosomes have also been described in other organisms such as bacte- ria, Drosophila, and fungi.

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Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis

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物理化学学报 2018年第6期34卷 692-698页

作者： OROZCO-VALENCIA Ulises GáZQUEZ José L. vela Alberto Departamento de Quimica Centro de Investigacion y de Estudios Avanzados Av. Instituto Politecnico Nacional 2508 Colonia San Pedro Zacatenco Ciudad de Mexico 07360 Mexico. Departamento de Quimica Universidad Autonoma Metropolitana-Iztapalapa

A global and local charge transfer partitioning model,based on the cornerstone theory developed by Robert *** and Robert ***,which introduces two charge transfer channels(one for accepting electrons(electrophilic) and another for donating(nucleophilic)),is applied to the reaction of a set of indoles with 4,*** global analysis indicates that the prevalent electron transfer mechanism in the reaction is a nucleophilic one on the indoles,i.e.,the indoles under consideration transfer electrons to 4,*** the reactivity descriptorswith exchange-correlation functionals including exact exchange(global hybrids) yields slightly better correlations than those obtained with generalized gradient-approximated functionals;however,the trends are *** the trend obtained with the number of electrons donated by the indoles,and predicted by the partitioning model,with that observed experimentally based on the measured rate constants,we propose that the number of electrons transferred through this channel can be used as a nucleophilicity scale to order the reactivity of indoles towards 4,*** approach to obtain reactivity scales has the advantage of depending on the intrinsic properties of the two reacting species;therefore,it opens the possibility that the same group of molecules may show different reactivity trends depending on the species with which they are *** local model allows systematic incorporation of the reactive atoms based on the their decreasing condensed Fukui functions,and the correlations obtained by increasing the number of reactive atoms participating in the local analysis of the transferred nucleophilic charge improve,reaching an optimal correlation,which in the present case indicates keeping three atoms from the indoles and two from 4,*** atoms selected by this procedure provide valuable information about the local reactivity of the indoles.W

关键词： Chemical reactivity Conceptual DFT Charge transfer Nucleophilicity Indoles Transition state prediction