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Evaluation of thermodynamic equations of state across chemistry and structure in the materials project

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npj Computational materials 2018年第1期4卷 323-329页

作者： Katherine Latimer Shyam Dwaraknath Kiran mathew Donald Winston kristin A.Persson Department of Physics University of California BerkeleyBerkeleyCA 94720USA Energy Storage and Distributed Resources Division Lawrence Berkeley National LabBerkeleyCA 94720USA Department of materials Science University of California BerkeleyBerkeleyCA 94720USA

Thermodynamic equations of state(EOS)for crystalline solids describe material behaviors under changes in pressure,volume,entropy and temperature,making them fundamental to scientific research in a wide range of fields including geophysics,energy storage and development of novel *** over a century of theoretical development and experimental testing of energy–volume(E–V)EOS for solids,there is still a lack of consensus with regard to which equation is indeed optimal,as well as to what metric is most appropriate for making this *** this study,several metrics were used to evaluate quality of fit for 8 different EOS across 87 elements and over 100 compounds which appear in the *** findings do not indicate a clear“best”EOS,but we identify three which consistently perform well relative to the rest of the ***,we find that for the aggregate data set,the RmSrD is not strongly correlated with the nature of the compound,e.g.,whether it is a metal,insulator,or semiconductor,nor the bulk modulus for any of the EOS,indicating that a single equation can be used across a broad range of classes of materials.

关键词： materials. solids state

A Deleted Deletion Site in a New Vector Strain and Exceptional Genomic Stability of Plaque-Purified modified Vaccinia Ankara(mVA)

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Virologica Sinica 2020年第2期35卷 212-226页

作者： Ingo Jordan Deborah Horn kristin Thiele Lars Haag Katharina Fiddeke Volker Sandig ProBioGen AG.Herbert-Bayer-StraBe 8 13086 BerlinGermany Sartorius Stedim Cellca GmbH.Erwin-Rentschler-Str 21 88471 LaupheimGermany Vironova AB Giivlegatan 2211330 StockholmSweden Department of Laboratory medicine Karolinska Universitetsjukhuset i Huddinge14152 HuddingeSweden

Vectored vaccines based on highly attenuated modified vaccinia Ankara(mVA) are reported to be immunogenic, tolerant to pre-existing immunity, and able to accommodate and stably maintain very large transgenes. mVA is usually produced on primary chicken embryo fibroblasts, but production processes based on continuous cell lines emerge as increasingly robust and cost-effective alternatives. An isolate of a hitherto undescribed genotype was recovered by passage of a nonplaque-purified preparation of mVA in a continuous anatine suspension cell line(***) in chemically defined *** novel isolate(mVA-CR19) replicated to higher infectious titers in the extracellular volume of suspension cultures and induced fewer syncytia in adherent cultures. We now extend previous studies with the investigation of the point mutations in structural genes of mVA-CR19 and describe an additional point mutation in a regulatory gene. We furthermore map and discuss an extensive rearrangement of the left telomer of mVA-CR19 that appears to have occurred by duplication of the right telomer. This event caused deletions and duplications of genes that may modulate immunologic properties of mVACR19 as a vaccine vector. Our characterizations also highlight the exceptional genetic stability of plaque-purified mVA:although the phenotype of mVA-CR19 appears to be advantageous for replication, we found that all genetic markers that differentiate wildtype and mVA-CR19 are stably maintained in passages of recombinant viruses based on either wildtype or mVA-CR.

关键词： modified vaccinia Ankara(mVA) mVA-CR19 CR.pIX Suspension cell line Vaccine production Genome stability

Hybrid quantum-classical convolutional neural networks

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Science China(Physics,mechanics & Astronomy) 2021年第9期64卷 1-8页

作者： Junhua Liu Kwan Hui Lim kristin LWood Wei Huang Chu Guo He-Liang Huang Information Systems Technology and Design Singapore University of Technology and DesignSingapore 487372Singapore Forth AI Singapore 487372Singapore College of Engineering Design and ComputingUniversity of Colorado DenverColorado 80208USA Guangxi Key Laboratory of Optoelectronic Information Processing Guilin University of Electronic TechnologyGuilin 541004China Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of ministry of Education Department of Physics and Synergetic Innovation Center for Quantum Effects and ApplicationsHunan Normal UniversityChangsha 410081China Hefei National Laboratory for Physical Sciences at microscale and Department of modern Physics University of Science and Technology of ChinaHefei 230026China Shanghai Branch CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei 201315China Henan Key Laboratory of Quantum Information and Cryptography Zhengzhou 450000China

Deep learning has been shown to be able to recognize data patterns better than humans in specific circumstances or *** parallel,quantum computing has demonstrated to be able to output complex wave functions with a few number of gate operations,which could generate distributions that are hard for a classical computer to *** we propose a hybrid quantum-classical convolutional neural network(QCCNN),inspired by convolutional neural networks(CNNs)but adapted to quantum computing to enhance the feature mapping *** is friendly to currently noisy intermediate-scale quantum computers,in terms of both number of qubits as well as circuit’s depths,while retaining important features of classical CNN,such as nonlinearity and *** also present a framework to automatically compute the gradients of hybrid quantum-classical loss functions which could be directly applied to other hybrid quantum-classical *** demonstrate the potential of this architecture by applying it to a Tetris dataset,and show that QCCNN can accomplish classification tasks with learning accuracy surpassing that of classical CNN with the same structure.

关键词： quantum computing quantum machine learning hybrid quantum-classical algorithm convolutional neural network

microenvironmental time-activity patterns in Chongqing,China

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Frontiers of Environmental Science & Engineering 2009年第2期3卷 200-209页

作者： Yu ZHAO Shuxiao WANG Gangcai CHEN Fei WANG kristin AUNAN Jiming HAO Department of Environmental Science and Engineering Tsinghua UniversityBeijing 100084China Institute of Environmental Science and Technology of Chongqing Chongqing 630020China Center for International Climate and Environmental Research P O Box 1129 Blindern0318 OsloNorway

An investigation using recall questionnaires was conducted in winter and autumn 2006 to evaluate the time-activity patterns in Chongqing,*** average time spent in seven microenvironments(mEs)including outdoors,transit,living room,bedroom,kitchen,classroom/office,and other indoors were found to be about 3.5,1.1,2.5,9.7,1.4,4.2,and 1.7 h per day,*** to the results of a nonparametric test,the sampling period and day of week were significant for the variation of the time spent in all mEs except for transit and *** time budget was analyzed using a general linear model(GLm),which exhibited significant variability by demographic factors such as gender,age,residence,education,and household income.

关键词： time-activity patterns microenvironment general linear model(GLm) Chongqing China

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

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npj Computational materials 2017年第1期3卷 417-423页

作者： Zachary m.Gibbs Francesco Ricci Guodong Li Hong Zhu kristin Persson Gerbrand Ceder Geoffroy Hautier Anubhav Jain G.Jeffrey Snyder California Institute of Technology Division of Chemistry and Chemical EngineeringPasadenaCAUSA Institute of Condensed matter and Nanosciences(ImCN) Universitécatholique de LouvainChemin desétoiles 8bte L7.03.01Louvain-la-NeuveBelgium Department of materials Science and Engineering Northwestern University2220 Campus DriveEvanstonILUSA Department of materials Science and Engineering Massachusetts Institute of Technology77 Massachusetts AvenueMassachusettsMAUSA Lawrence Berkeley National Lab 1 Cyclotron RoadBerkeleyCAUSA

The effective mass is a convenient descriptor of the electronic band structure used to characterize the density of states and electron transport based on a free electron *** effective mass is an excellent first-order descriptor in real systems,the exact value can have several definitions,each of which describe a different aspect of electron *** we use Boltzmann transport calculations applied to ab initio band structures to extract a density-of-states effective mass from the Seebeck Coefficient and an inertial mass from the electrical conductivity to characterize the band structure irrespective of the exact scattering *** identify a Fermi Surface Complexity Factor:N_(v)^(*)K^(*) from the ratio of these two masses,which in simple cases depends on the number of Fermi surface pockets eN_(v)^(*) T and their anisotropy K^(*),both of which are beneficial to high thermoelectric performance as exemplified by the high values found in *** Fermi Surface Complexity factor can be used in high-throughput search of promising thermoelectric materials.

关键词： mechanism materials Fermi

In vitro performance and in vivo fertility of antibiotic-free preserved boar semen stored at 5℃

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Journal of Animal Science and Biotechnology 2021年第1期12卷 250-261页

作者： Helen Jäkel Kathi Scheinpflug kristin mühldorfer Rafael Gianluppi matheus Schardong Lucca Ana Paula Gonçalves mellagi Fernando Pandolfo Bortolozzo Dagmar Waberski Unit of Reproductive medicine of the Clinics/Clinic for Pigs and Small Ruminants University of Veterinary Medicine HannoverBünteweg 1530559 HannoverGermany Department of Wildlife Diseases Leibniz Institute for Zoo and Wildlife ResearchAlfred-Kowalke-Straße 1710315 BerlinGermany Animal Science Department Swine SectorFederal University of Rio Grande do SulAvenida Bento Gonçalves9090Porto Alegre 91540-000Brazil.

Background: Hypothermic preservation of boar semen is considered a potential method for omitting antibiotics from insemination doses, thereby contributing to the global antibiotic resistance defence strategy. The main challenges are chilling injury to spermatozoa and bacterial growth during semen storage leading to reduced ***: To examine chilling injury and the number and type of bacteria in boar semen stored at 5 ℃ in the absence of antibiotics, and to assess the applicability of hypothermic semen storage under field *** and methods: Boar ejaculates were extended with AndroStar~? Premium, stored at 17 ℃ with and at 5 ℃ without antibiotics and tested for functional sperm parameters by flow cytometry. Raw semen and extended samples were investigated bacteriologically. Fertility was evaluated after once-daily inseminations of 194 sows in a field ***: Lethal sperm damage assessed by motility and membrane integrity was low throughout storage in both experimental groups. Sublethal chilling effects based on the decrease of viable spermatozoa with low membrane fluidity were higher(P m stored at 5 ℃ compared to 17 ℃ but did not differ after 144 *** 72 h, incubation in capacitating medium for 60 min induced a similar decrease in viable sperm with high mitochondria membrane potential and low cytosolic calcium in both groups. In semen stored at 5 ℃, bacteria counts were below 103 CFU/mL and the bacteria spectrum was similar to that of raw semen. In 88% of 34 boars,cooled semen fulfilled the requirements for insemination. Fertility was high and did not differ(P > 0.05) between sow groups inseminated with semen stored antibiotic-free at 5 ℃ and semen stored at 17 ℃ with ***: Despite subtle chilling effects and low bacterial numbers, antibiotic-free hypothermic storage of boar semen offers the possibility to reduce the use of antibiotics in pig insemination. However, strict sanitary gu

关键词： Antibiotics Bacteria Boar semen Chilling Fertility Semen preservation

Density Functional Theory for Electrocatalysis

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Energy & Environmental materials 2022年第1期5卷 157-185页

作者： Xiaobin Liao Ruihu Lu Lixue Xia Qian Liu Huan Wang kristin Zhao Zhaoyang Wang Yan Zhao State Key Laboratory of Silicate materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Zhejiang University Hangzhou 310058China State Key Laboratory of Advanced Technology for materials Synthesis and Processing Center of Smart Materials and DevicesSchool of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Lynbrook High School San Jose CA 95129USA The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

It is a considerably promising strategy to produce fuels and high-value chemicals through an electrochemical conversion process in the green and sustainable energy *** for electrocatalytic reactions,including hydrogen evolution reaction(HER),oxygen evolution reaction(OER),oxygen reduction reaction(ORR),nitrogen reduction reaction(NRR),carbon dioxide reduction reaction(CO_(2)RR),play a significant role in the advanced energy conversion technologies,such as water splitting devices,fuel cells,and rechargeable metal-air *** low-cost and highly efficient electrocatalysts is closely related to establishing the composition-structure-activity relationships and fundamental understanding of catalytic *** functional theory(DFT)is emerging as an important computational tool that can provide insights into the relationship between the electrochemical performances and physical/chemical properties of *** article presents a review on the progress of the DFT,and the computational simulations,within the framework of DFT,for the electrocatalytic processes,as well as the computational designs and virtual screenings of new *** useful descriptors and analysis tools for evaluating the electrocatalytic performances are highlighted,including formation energies,d-band model,scaling relation,egorbital occupation,and free energies of ***,the remaining questions and perspectives for the development of DFT for electrocatalysis are also proposed.

关键词： analysis tools density functional theory descriptors electrocatalysis

Genetically Based Trait Differentiation but Lack of Trade-offs between Stress Tolerance and Performance in Introduced Canada Thistle

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Plant Communications 2020年第6期1卷 112-123页

作者： Kathryn A.Hodgins Alessia Guggisberg kristin Nurkowski Loren H.Rieseberg School of Biological Sciences Monash UniversityMelbourneVICAustralia Department of Botany and Biodiversity Research Centre University of British ColumbiaVancouverBCCanada Department of Environmental Systems Science ETH ZurichZurichSwitzerland These authors contributed equally to this article

Trade-offs between performance and tolerance of abiotic and biotic stress have been proposed to explain both the success of invasive species and frequently observed size differences between native and introduced *** thistle seeds collected from across the introduced North American and the native European range were grown in benign and stressful conditions(nutrient stress,shading,simulated herbivory,drought,and mowing),to evaluate whether native and introduced individuals differ in performance or stress *** additional experiment assessed the strength of maternal effects by comparing plants derived from field-collected seeds with those derived from clones grown in the *** populations tended to be larger in size,but no trade-off of stress tolerance with performance was detected;introduced populations had either superior performance or equivalent trait values and survivorship in the treatment common *** also detected evidence of parallel latitudinal clines of some traits in both the native and introduced ranges and associations with climate variables in some treatments,consistent with recent climate adaptation within the introduced *** results are consistent with rapid adaptation of introduced populations,but,contrary to predictions,the evolution of invasive traits did not come at the cost of reduced stress tolerance.

关键词： biological invasion EICA adaptation trait evolution plasticity Canada thistle

modified Usability Framework for Disaster Apps:A Qualitative Thematic Analysis of User Reviews

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International Journal of Disaster Risk Science 2020年第5期11卷 615-629页

作者： marion Lara Tan Raj Prasanna kristin Stock Emma EHDoyle Graham Leonard David Johnston Joint Centre for Disaster Research Massey UniversityWellington 6021New Zealand School of Natural and Computational Sciences Massey UniversityAlbany 0632New Zealand GNS Science AvalonLower Hutt 5010New Zealand

The public has access to a range of mobile applications(apps)for ***,there has been limited academic research conducted on disaster apps and how the public perceives their *** study explores end-users'perceptions of the usability of disaster *** proposes a conceptual framework based on insights gathered from thematically analyzing online *** study identifies new usability concerns particular to disaster apps'use:(1)content relevance depends on the app's purpose and the proximate significance of the information to the hazard event's time and location;(2)app dependability affects users'perceptions of usability due to the lifesafety association of disaster apps;(3)users perceive advertisements to contribute to their cognitive load;(4)users expect apps to work efficiently without unnecessary consumption of critical phone resources;(5)appropriate audio interface can improve usability,as sounds can boost an app's alerting aspect;and,finally(6)in-app browsing may potentially enhance users'impression of the structure of a disaster *** a result,this study argues for focussed research and development on public-facing disaster *** research should consider the conceptual framework and concerns presented in this study when building design guidelines and theories for disaster apps.

关键词： Disaster apps End-user perspective Human-computer interaction Usability