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cO2 activation on bimetallic cuNi nanoparticles

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Progress in Natural Science:Materials International 2016年第5期26卷 487-492页

作者： Natalie Austin brandon Butina Giannis Mpourmpakis Department of chemical Engineering University of Pittsburgh

Density functional theory calculations have been performed to investigate the structural, electronic, and cO2adsorption properties of 55-atom bimetallic cu Ni nanoparticles（NPs） in core-shell and decorated architectures,as well as of their monometallic counterparts. Our results revealed that with respect to the monometallic cu55and Ni55parents, the formation of decorated cu12Ni43and core-shell cu42Ni13are energetically favorable. We found that cO2chemisorbs on monometallic Ni55, core-shell cu13Ni42, and decorated cu12Ni43and cu43Ni12,whereas, it physisorbs on monometallic cu55and core-shell cu42Ni13. The presence of surface Ni on the NPs is key in strongly adsorbing and activating the cO2molecule（linear to bent transition and elongation of c=O bonds）. This activation occurs through a charge transfer from the NPs to the cO2molecule, where the local metal d-orbital density localization on surface Ni plays a pivotal role. This work identifies insightful structureproperty relationships for cO2activation and highlights the importance of keeping a balance between NP stability and cO2adsorption behavior in designing catalytic bimetallic NPs that activate cO2.

关键词： Density functional theory Alloys cO2adsorption catalysis Stability

Possibilities and impossibilities of magnetic nanoparticle use in the control of infectious biofilms

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Journal of Materials Science & Technology 2021年第10期69卷 69-78页

作者： Kecheng Quan Zexin Zhang Yijin Ren Henk J.Busscher Henny c.van der Mei brandon W.Peterson college of chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou215123China University of Groningen and University Medical center Groningen Department of Biomedical Engineering9713 AVGroningenthe Netherlands University of Groningen and University Medical center Groningen Department of OrthodonticsHanzeplein 19713 GZGroningenthe Netherlands

Targeting of chemotherapeutics towards a tumor site by magnetic nanocarriers is considered promising in *** nanoparticles are also considered for use in infection-control as a new means to prevent antimicrobial resistance from becoming the number one cause of death by the year *** this end,magnetic nanoparticles can either be loaded with an antimicrobial for use as a delivery vehicle or modified to acquire intrinsic antimicrobial *** nanoparticles can also be used for the local generation of heat to kill infectious *** appealing for tumor-and infectioncontrol,injection in the blood circulation may yield reticuloendothelial uptake and physical obstruction in organs that yield reduced targeting *** can be prevented with suitable surface ***,precise techniques to direct magnetic nanoparticles towards a target site are *** problem of precise targeting is aggravated in infection-control due to the micrometer-size of infectious biofilms,as opposed to targeting of nanoparticles towards centimeter-sized *** review aims to identify possibilities and impossibilities of magnetic targeting of nanoparticles for *** first review targeting techniques and the spatial resolution they can achieve as well as surface-chemical modifications of magnetic nanoparticles to enhance their targeting efficiency and antimicrobial *** is concluded that targeting problems encountered in tumor-control using magnetic nanoparticles,are neglected in most studies on their potential application in *** biofilm targeting by smart,self-adaptive and pH-responsive,antimicrobial nanocarriers for instance,seems easier to achieve than magnetic *** leads to the conclusion that magnetic targeting of nanoparticles for the control of micrometer-sized infectious biofilms may be less promising than initially ***,using propulsion rather than pr

关键词： Magnetic nanoparticles Magnetic targeting Biofilm Infection Antimicrobials

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fficient and universal characterization of atomic structures through a topological graph order parameter

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npj computational Materials 2022年第1期 334-345页

作者： James chapman Nir Goldman brandon c.Wood Physical and Life Sciences Directorate Lawrence Livermore National LaboratoryLivermoreCAUSA Department of chemical Engineering University of CaliforniaDavisCaliforniaCA95616United States

A graph-based order parameter,based on the topology of the graph itself,is introduced for the characterization of atomistic *** order parameter is universal to any material/chemical system and is transferable to all structural *** sets of data are used to validate both the generalizability and accuracy of the algorithm:(1)liquid lithium configurations spanning up to 300 GPa,(2)condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature,(3)a diverse set of aluminum configurations including surfaces,compressed and expanded lattices,point defects,grain boundaries,liquids,nanoparticles,all at nonzero temperatures,and(4)eleven niobium oxide crystal phases generated with ab initio molecular *** compare our proposed method to existing,state-of-the-art methods for the cases of aluminum and niobium *** order parameter uniquely classifies every configuration and outperforms all studied existing methods,opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

关键词： parameter configuration uniquely

Assisted Revegetation Following contaminated Site Remediation in the Arctic: Four-Year case Study of a Former Radar Site

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American Journal of Plant Sciences 2015年第8期6卷 1301-1312页

作者： Sarah Ficko brandon smith Barbara Zeeb Department of chemistry and chemical Engineering Royal Military College of Canada Kingston Canada Present Address: 821 General Services Building Department of Renewable Resources University of Alberta Edmonton Canada

cape Dyer (DYE-M), located on the easternmost point of Baffin Island, is a former DEW line radar station built in 1956-57 which was upgraded in 1993 as part of the current North Warning System. Environmental studies in the late 1990s and early 2000s determined that extensive soil contamination existed across the site, and excavation of six landfills and subsequent reshaping of the area in 2008 disturbed approximately 19,700 m2. A four-year pilot project was conducted between 2009 and 2012 to investigate feasibility of, and determine methods to, accelerate revegetation of the disturbed area through assisted seed dispersal of native and non native species and selective transplantation of slow-growing shrub species. Prior to revegetation efforts, plant surveys conducted in July 2009 determined that 15 species were present in the undisturbed areas, of which Salix arctica (~11%), Vaccinium uliginosum L. (~8%), and Empetrum nigrum L. (~5%) were the predominant species. A total of 14 species (three new) were observed growing on the disturbed areas between 2010 and 2012. The majority of Lolium multiflorum (annual ryegrass) seeds planted as a nurse species in 2009 grew in 2010, but most were stunted and only observed in furrows or sheltered areas at a low density. Salix arctica Pall. (willow) cuttings planted in “islands” of 20-30 cuttings in fall 2009 had a three-year survival rate of 82%, while a second set of cuttings planted in fall 2011 had a one-year survival rate of 93%. Visual observations indicate that patches of new vegetation are becoming more predominant on the disturbed area, especially around the willow islands, indicating the importance of microtopography for successful reclamation in arctic environments. Monitoring over ten or more years will be required to determine the long term success of this project.

关键词： Salix arctica Revegetation Disturbed Lands Arctic DEW Line

Microstructure, precipitates and mechanical properties of powder bed fused inconel 718 before and after heat treatment

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Journal of Materials Science & Technology 2019年第6期35卷 1153-1164页

作者： Le Zhou Abhishek Mehta brandon McWilliams Kyu cho Yongho Sohn Advanced Materials Processing and Analysis center University of Central Florida Orlando FL 32816 USA Department of Materials Science and Engineering University of Central Florida Orlando FL 32816 USA Weapons and Materials Research Directorate US. Amy Research Laboratory Aberdeen Proving Ground MD 21005 USA

IN718 alloy was fabricated by laser powder bed fusion(PBF) for examination of microstructure, precipitates and mechanical properties in the as-built state and after different heat treatments. The as-built alloy had a characteristic fine cellular-dendritic microstructure with Nb, Mo and Ti segregated along the interdendritic region and cellular boundary. The as-built alloys were then subjected to solution heat treatment(SHT) at 980°c or 1065°c for 1 h. SHT at 980°c led to the formation of δ-phase in the interdendritic region or cellular boundary. The segregation was completely removed by the SHT at 1065°c, but recrystallization was observed, and the carbides decorated along the grain boundaries. The as-built alloy and alloys with SHT at 980°c and 1065°c were two-step aged, which consisted of annealing at 720°c for8 h followed by annealing at 620°c for 8 h. Transmission electron microscopy revealed the precipitation of λ’ and λ" in all alloys after two-step aging, but the amount and uniformity of distribution varied. The Vickers hardness of the PBF IN718 alloy increased from 296 HV to 467 HV after direct aging. The hardness decreased to 267 HV and 235 HV after SHT at 980°c and 1065°c, respectively, but increased to 458 HV and 477 HV followed by aging. The evolution of Young’s modulus after heat treatment exhibited similar trend to that of hardness. The highest hardness was observed for IN718 after SHT at 1065°c and two-step aging due to precipitation with greater amount and uniform distribution.

关键词： Laser powder bed fusion IN718 Microstructure Transmission electron microscopy

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Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy

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npj computational Materials 2022年第1期8卷 1434-1442页

作者： Tim Hsu Tuan Anh Pham Nathan Keilbart Stephen Weitzner James chapman Penghao Xiao S.Roger Qiu Xiao chen brandon c.Wood center for Applied Scientific computing Lawrence Livermore National LaboratoryLivermoreCAUSA Materials Science Division Lawrence Livermore National LaboratoryLivermoreCAUSA Department of Physics and Atmospheric Science Dalhousie UniversityHalifaxNSCanada

Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and ***,conventional encoding does not include angular information,which is critical for describing atomic arrangements in disordered *** this work,we extend the recently proposed ALIGNN(Atomistic Line Graph Neural Network)encoding,which incorporates bond angles,to also include dihedral angles(ALIGNN-d).This simple extension leads to a memory-efficient graph representation that captures the complete geometry of atomic ***-d is applied to predict the infrared optical response of dynamically disordered cu(II)aqua complexes,leveraging the intrinsic interpretability to elucidate the relative contributions of individual structural *** and dihedral angles are found to be critical contributors to the fine structure of the absorption response,with distortions that represent transitions between more common geometries exhibiting the strongest absorption *** directions for further development of ALIGNN-d are discussed.

关键词： representation disordered absorption

AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials

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npj computational Materials 2023年第1期9卷 565-573页

作者： Janice Lan Aini Palizhati Muhammed Shuaibi brandon M.Wood Brook Wander Abhishek Das Matt Uyttendaele c.Lawrence Zitnick Zachary W.Ulissi Fundamental AI Research(FAIR) Meta AIMetaMenlo ParkCAUSA Department of chemical Engineering Carnegie Mellon UniversityPittsburghPAUSA Scott Institute for Energy Innovation Carnegie Mellon UniversityPittsburghPAUSA

computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications.A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of ***,the identification of low-energy adsorbate-surface configurations relies on heuristic methods and researcher *** the desire to perform high-throughput screening increases,it becomes challenging to use heuristics and intuition *** this paper,we demonstrate machine learning potentials can be leveraged to identify low-energy adsorbate-surface configurations more accurately and *** algorithm provides a spectrum of trade-offs between accuracy and efficiency,with one balanced option finding the lowest energy configuration 87.36%of the time,while achieving a~2000×speedup in *** standardize benchmarking,we introduce the Open catalyst Dense dataset containing nearly 1000 diverse surfaces and~100,000 unique configurations.

关键词： adsorption configuration energy

characteristics and Inpatient Outcomes of Primary Biliary cholangitis and Autoimmune Hepatitis Overlap Syndrome

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Journal of clinical and Translational Hepatology 2021年第3期9卷 392-398页

作者： Yi Jiang Bing-Hong Xu brandon Rodgers Nikolaos Pyrsopoulos Department of Medicine Rutgers New Jersey Medical SchoolNewarkNew JerseyUSA Liver center&center for Asian Health RWJBH-Saint Barnabas Medical CenterFlorham ParkNew JerseyUSA Division of Gastroenterology and Hepatology Rutgers New Jersey Medical SchoolNewarkNew JerseyUSA

Background and Aims:Primary biliary cholangitis(PBc)and autoimmune hepatitis(AIH)are hepatobiliary diseases of presumed immune-mediated origin that have been shown to *** aim of this retrospective trial was to use national data to examine the characteristics and outcomes of patients hospitalized with overlapping PBc and AIH(PBc/AIH).Methods:The National Inpatient Sample was used to identify hospitalized adult patients with PBc,AIH,and PBc/AIH from 2010 to 2014 by International classification of Diseases-Ninth Edition Revision codes;patients with hepatitis B virus and hepatitis c virus infection were *** outcomes measures were in-hospital outcomes that included mortality,respiratory failure,septic shock,length of stay,and total hospital *** outcomes were the clinical characteristics of PBc/AIH,including the comorbid extrahepatic autoimmune disease pattern and complications of ***:A total of 3,478 patients with PBc/AIH were included in the ***/AIH was associated with higher rates of Sjögren’s syndrome(pcrohn’s disease(pcirrhosis-related complications when compared to PBc or AIH *** were similar rates of mortality between the PBc/AIH,PBc,and AIH *** PBc/AIH group had higher rates of septic shock when compared to the PBc group(pc/AIH is associated with a lower rate of crohn’s disease,a higher rate of Sjögren’s syndrome,higher rates of cirrhosis-related complications,and significantly increased risk of septic shock compared to PBc and AIH individually.

关键词： Primary biliary cholangitis Autoimmune hepatitis Extrahepatic autoimmune diseases cirrhosis-related complications Septic shock Hospital burden

An Early Warning System for curved Road Based on OV7670 Image Acquisition and STM32

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computers, Materials & continua 2019年第4期59卷 135-147页

作者： Xiaoliang Wang Wenhua Song Bowei Zhang brandon Mausler Frank Jiang School of computer science and engineering Hunan University of Science and TechnologyXiangtan411201China cisco Systems Incorporated San Jose 95134CaliforniaUSA School of IT Deakin UniversityVictoria 3216Australia

Nowadays,the number of vehicles in china has increased *** increase of the number of vehicles has also led to the increasingly complex traffic situation and the urgent safety measures in ***,the existing early warning devices such as geomagnetic,ultrasonic and infrared detection have some shortcomings like difficult installation and *** addition,geomagnetic detection will damage the road surface,while ultrasonic and infrared detection will be greatly affected by the *** the shortcomings of the existing solutions,this paper puts forward a solution of early warning for vehicle turning meeting based on image acquisition and *** solution combines image acquisition and processing technology,which uses image sensor to perceive traffic condition and image data analysis algorithm to process perceived image,and then utilize LED display screen to issue an early warning.

关键词： curve traffic turning meeting early warning image identification vehicle detection