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Predicting defect behavior in b2 intermetallics by merging ab initio modeling and machine learning

npj Computational Materials 2016年第1期2卷 1-10页

作者： bharat Medasani Anthony Gamst Hong Ding Wei Chen Kristin A Persson mark Asta Andrew Canning Maciej Haranczyk Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Physical and Computational Sciences Directorate Pacific National Northwest LaboratoryRichlandWA 99354USA biostatistics and bioinformatics University of CaliforniaSan DiegoCA 92093USA Department of Materials Science&Engineering University of CaliforniaBerkeleyCA 94720USA Energy Technologies Area Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mechanical Materials and Aerospace EngineeringIllinois Institute of TechnologyChicagoIL 60616USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

We present a combination of machine learning and high throughput calculations to predict the points defects behavior in binary intermetallic(A–b)compounds,using as an example systems with the cubic b2 crystal structure(with equiatomic Ab stoichiometry).To the best of our knowledge,this work is the first application of machine learning-models for point defect *** throughput first principles density functional calculations have been employed to compute intrinsic point defect energies in 100 b2 intermetallic *** systems are classified into two groups:(i)those for which the intrinsic defects are antisites for both A and b rich compositions,and(ii)those for which vacancies are the dominant defect for either or both composition *** data was analyzed by machine learning-techniques using decision tree,and full and reduced multiple additive regression tree(MART)*** these three schemes,a reduced MART(r-MART)model using six descriptors(formation energy,minimum and difference of electron densities at the Wigner–Seitz cell boundary,atomic radius difference,maximal atomic number and maximal electronegativity)presents the highest fit(98%)and predictive(75%)*** model is used to predict the defect behavior of other b2 compounds,and it is found that 45%of the compounds considered feature vacancies as dominant defects for either A or b rich compositions(or both).The ability to predict dominant defect types is important for the modeling of thermodynamic and kinetic properties of intermetallic compounds,and the present results illustrate how this information can be derived using modern tools combining high throughput calculations and data analytics.

关键词： intermetallic intermetallics defect

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Engineering Nitrogenases for Synthetic Nitrogen Fixation:From Pathway Engineering to Directed Evolution

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bioDesign Research 2023年第1期5卷 25-36页

作者： Emily M.bennett James W.Murray mark Isalan Department of Life Sciences Imperial College LondonLondon SW72AZUK.

Globally,agriculture depends on industrial nitrogen fertilizer to improve crop *** production consumes fossil fuels and contributes to environmental nitrogen pollution.A potential solution would be to harness nitrogenases—enzymes capable of converting atmospheric nitrogen N2 to NH3 in ambient *** is therefore a major goal of synthetic biology to engineer functional nitrogenases into crop plants,or bacteria that form symbiotic relationships with crops,to support growth and reduce dependence on industrially produced *** review paper highlights recent work toward understanding the functional requirements for nitrogenase expression and manipulating nitrogenase gene expression in heterologous hosts to improve activity and oxygen tolerance and potentially to engineer synthetic symbiotic relationships with plants.

关键词： crops synthetic Evolution

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Adaptive Classification Methods for Predicting Transitions in the Nursing Workforce

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Open Journal of Statistics 2018年第3期8卷 497-512页

作者： George J. Knafl mark Toles Anna S. beeber Cheryl b. Jones School of Nursing University of North Carolina at Chapel Hill Chapel Hill NC USA

Earlier analyses of transitions from licensed practical nurse (LPN) to registered nurse (RN) in the North Carolina (NC) nursing workforce in terms of 11 categorical predictors were limited by not considering parsimonious classifications based on these predictors and by substantial amounts of missing data. To address these issues, we formulated adaptive classification methods. Secondary analyses of data collected by the NC State board of Nursing were also conducted to demonstrate adaptive classification methods by modeling the occurrence of LPN-to-RN transitions in the NC nursing workforce from 2001-2013. These methods combine levels (values) for one or more categorical predictors into parsimonious classifications. Missing values for a predictor are treated as one level for that predictor so that the complete data can be used in the analyses;the missing level is imputed by combining it with other levels of a predictor. An adaptive nested classification generated the best model for predicting an LPN-to-RN transition based on three predictors in order of importance: year of first LPN licensure, work setting at transition, and age at first LPN licensure. These results demonstrate that adaptive classification can identify effective and parsimonious classifications for predicting dichotomous outcomes such as the occurrence of an LPN-to-RN transition.

关键词： Adaptive Classification LPN-to-RN Transition LPN Workforce

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Neuroimaging Phenomenology of the Central Self-Regulation Mechanisms

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Journal of behavioral and brain Science 2014年第1期4卷 58-68页

作者： mark b. Shtark Kseniya Mazhirina Mariya Rezakova Andrey Savelov Mikhail Pokrovskiy Olga Jafarova Company “biofeedback Computer Systems” Novosibirsk Russia Research Institute “International Tomography Center” Siberian Branch of the Russian Academy of Sciences Novosibirsk Russia Research Institute of Molecular biology and biophysics Siberian Branch of the Russian Academy of Medical Sciences Novosibirsk Russia

Functional MRI was used to map the brains of subjects on-line during the process of media training for the acquisition and improvement of self-regulation mechanisms. The temporal and spatial dynamics of the new neural network formation were studied in real and simulated (false) biofeedback game, and their qualitative characteristics were discussed. It has been shown that immersion into a virtual competitive game, controlled by physiological responses, causes a wide involvement of the cortices, characterized by a high volume of activation in the mid-temporal, occipital and frontal areas, the cuneus and the precuneus. In both forms of media training, high values of activation volume were identified in the cerebellar structures.

关键词： Functional Magnetic Resonance Imaging Adaptive Feedback Real and Imitation biofeedback Self-Regulation Strategies

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Searching for a route to synthesize in situ epitaxial Pr_(2)Ir_(2)O_(7) thin films with thermodynamic methods

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npj Computational Materials 2021年第1期7卷 1320-1325页

作者： Lu Guo Shun-Li Shang Neil Campbell Paul G.Evans mark Rzchowski Zi-Kui Liu Chang-beom Eom Department of Materials Science and Engineering University of Wisconsin-MadisonMadisonWisconsinUSA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPennsylvaniaUSA Department of Physics University of Wisconsin-MadisonMadisonWisconsinUSA

In situ growth of pyrochlore iridate thin films has been a long-standing challenge due to the low reactivity of Ir at low temperatures and the vaporization of volatile gas species such as IrO_(3)(g)and IrO_(2)(g)at high temperatures and high PO_(2).To address this challenge,we combine thermodynamic analysis of the Pr-Ir-O_(2)system with experimental results from the conventional physical vapor deposition(PVD)technique of *** results indicate that only high growth temperatures yield films with crystallinity sufficient for utilizing and tailoring the desired topological electronic properties and the in situ synthesis of Pr_(2)Ir_(2)O_(7)thin films is fettered by the inability to grow with PO_(2)on the order of 10 Torr at high temperatures,a limitation inherent to the PVD ***,we suggest techniques capable of supplying high partial pressure of key species during deposition,in particular chemical vapor deposition(CVD),as a route to synthesis of Pr_(2)Ir_(2)O_(7).

关键词： process thermodynamic synthesis

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Highly regular rosette-shaped cathodoluminescence in GaN selfassembled nanodisks and nanorods

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Nano Research 2020年第9期13卷 2500-2505页

作者： bijun Zhao mark Nicolas Lockrey Naiyin Wang Philippe Caroffu Xiaoming Yuan Li Li JenniferWong-Leung Hark Hoe Tan Chennupati Jagadish Departm ent of Electronic Materials Engineering Research School of PhysicsThe Australian National UniversityCanberra 0200ACTAustralia Australian National Fabrication Facility Research School of PhysicsThe Australian National UniversityCanberra 0200ACTAustralia Hunan Key Laboratory for Supermicrostructure and Ultrafast Process School of Physics and ElectronicsCentral South University932 South Lushan RoadChangsha 410083China ARC Centre of Excellence for Transformative Meta-O ptical Systems Research School of PhysicsThe Australian National UniversityCanberra 0200ACTAustralia

Self-assembled GaN nanorods were grown by metal-organic chemical vapor deposition.A highly regular rosette-shaped cathodoluminescence pattern in the GaN nanorods is observed,where its origin is helpful to deepen the understanding of GaN nanorod *** pattern forms at the very early stages of nanorod growth,which consists of yellow luminescence at the edges and the non-luminous region at six vertices of the *** clarify its origin,we carried out detailed cathodoluminescence studies,electron microscopy studies and nanoscale secondary ion mass spectrometry at both the nanorod surface and *** found the pattern is not related to optical resonance modes or polarity inversion,which are commonly reported in GaN *** chemical composition and strain analysis,we found higher carbon and nitrogen cluster concentration and large compressive strain at the pattern *** pattern formation may relate to facet preferential distribution of non-radiative recombination centers related to excess carbon/*** work provides an insight into strain distribution and defect-related emission in GaN nanorod,which is critical for future optoelectronic applications.

关键词： metalorganic chemical vapor deposition(MOCVD) GaN nanorod cathodoluminescence yellow luminescence non-radiative recombination

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Single droplet drying of detergents:Experimentation and modelling

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Particuology 2021年第5期19卷 35-47页

作者： borja Hernandez Rosa Mondragon mark A.Pintoa Leonor Hernandez J.Enrique Julia Juan Carlos Jarque Sergio Chiva Mariano Martin Newcastle Innovation Centre Procter&Gamble R&DNewcastle upon TyneUK Departamento de Ingenieria Quimica y Textil.Universidad de Salamanca SalamancaSpain Departamento de Ingenieria Mecanica y Construccion Universitat Jaume ICastellon de la PlanaSpain Instituto de Tecnologia Ceramica Universitat Jaume ICastellon de la PlanaSpain

This study evaluates the single droplet drying(SDD)of *** data are used to validate a theoretical multistage *** experiments are carried out in an acoustic levitator analysing six different detergent formulations at 393 *** work is completed by developing a model based on conservation *** model is composed of the three stages observed in the drying *** the first stage,an external surface drying stage occurs until the surface is saturated and the crust is *** the next stage,the drying rate is governed by diffusion through the *** the same time,the particle heats up until boiling conditions are achieved in the core of the *** this point,the third stage *** the final stage,the droplet core is in boiling conditions which are governed by the pressure drop through the crust and the concentration of *** model has been evaluated for the different formulations being flexible to predict the drying of different mixtures with good accuracy.

关键词： Drying Single droplet Acoustic levitator Detergents

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Compression and relaxation properties of timothy hay

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International Journal of Agricultural and biological Engineering 2011年第3期4卷 69-78页

作者： Sana Talebi Lope G.Tabil Anthony Opuku mark Shaw Department of Chemical and biological Engineering University of Saskatchewan 57 Campus DriveSaskatoonSKCanadaS7N 5A9

The compression and relaxation characteristics of timothy hay were investigated with respect to hay moisture content,applied load,and hay *** trials were performed by using a baldwin hydraulic universal testing machine model 60 *** applied loads ranged from 90 kN to 240 kN,in 30 kN *** qualities of timothy hay were used,high quality with moisture contents of 7.44%,10.17%,12.97%,and 16.42%wet basis(w.b.),and low quality with moisture contents of 6.38%,8.67%,16.24%,and 18.94%*** results indicated that the compact density of hay samples increased with increasing moisture content and applied *** maximum applied pressure was required to achieve the same compact density with increasing moisture *** were fitted to the applied pressure-compact density *** were developed between the model constants and the experimental *** use of Faborode-O’Callaghan model for bale densities less than 500 kg/m^(3) and the simple power law model for bale densities greater than 500 kg/m^(3) are the most appropriate models expressing the relationship between density and pressure during the compression of timothy *** relaxation of the hay samples were affected by the initial maximum applied load or pressure and the moisture *** with higher moisture contents had higher percentage relaxation than low moisture content *** percent relaxation values ranged from 27.40%to 53.35%for the high quality hay,and for the low quality hay the values ranged from 28.80%to 53.70%.The asymptotic modulus values(EA)were influenced by the maximum applied pressure or load and moisture content.A linear relationship was developed between the asymptotic modulus,maximum applied pressure,and moisture content.

关键词： densification compaction moisture content visco-elastic properties density asymptotic modulus disinfestations Canada

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Quantum Coherent Entangled Hydrogen Atom Non-Locality

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Journal of Applied Mathematics and Physics 2020年第5期8卷 737-752页

作者： mark Moody Independent Researcher Denver USA

The discovery of a data based informational wave pattern infuses coherent entanglement into the system. This discovery of how to add coherent entanglement into the model provides the missing key, that has opened the door to understanding the universe. It is found that the inclusion of coherence and entanglement at the start of the system is extremely simple and in fact it is so simple that it has simply been overlooked. Entanglement and coherence are the most fundamental aspects of our universe. It is demonstrated that the basic model of the hydrogen atom is made from the CMb. If we add entanglement into this basic model of the hydrogen atom a math system called Wave Pattern Entangled Math is unveiled. This system of wave interference mathematics creates a data system in which entanglement and coherence can easily be understood. The final outcome is an unbreakable pattern of information, including entangled energy, entropy, spin, universal expansion, compression, velocity of light, C2, and Quantum Coherence.

关键词： Entropy Function Entanglement Entangled Universal Matrix Wave Pattern Entangled Math WPEM Complementarity Causality Wave-Particle Duality Hydrogen Atom C.M.b. Cosmic Microwave background Wave Frequency

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Ipilimumab associated colitis: An Ipi Colitis case series at Med Star Georgetown University Hospital

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World Journal of Gastroenterology 2015年第14期21卷 4373-4378页

作者： Pawan Rastogi Mohamed Sultan Aline J Charabaty Michael b Atkins mark C Mattar Department of Medicine MedS tar Georgetown University Hospital Department of Gastroenterology MedS tar Georgetown University Hospital Department of Oncology Georgetown Lombardi Comprehensive Cancer Center

Although ipilimumab has been shown to improve survival in patients with metastatic melanoma and cause regression of metastatic renal cell carcinoma, the associated immune-related toxicities are of *** resultant T cell activation by this monoclonal antibody causes an increased immune response, which has been associated with many immune-regulated adverse *** of the most concerning effects is the development of *** to 8% of patients have been reported to develop colitis, with 5% being severe(Grades 3-4).While initial treatment of such adverse effects is generally comprised of supportive and symptomatic treatment, more severe cases warrant the use of high dose ***, use of anti-TNF agents is usually reserved for those cases that prove to be refractory to *** describe a systematic case review of seven patients who developed gastrointestinal symptoms following initiation of ipilimumab immunotherapy, and present the steps in their evaluation, treatment and outcomes at our institution.

关键词： Colitis Ipilimumab Immunology Infliximab Immune-re

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