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Structures of LaH 10 , EuH 9 , and UH 8 superhydrides rationalized by electron counting and Jahn–Teller distortions in a covalent cluster model
The superhydrides LaH 10 , EuH 9 and UH 8 are studied theoretically using chemical bonding analysis of periodic and molecular models. Structural trends are explained using a simple electron counting model based on atomic charge calculations.
Electronic isomerism in a heterometallic nickel–iron–sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase
A protein-based model of carbon monoxide dehydrogenase displays distinct X-ray absorption, EPR, and vibrational signatures upon CO and CN − binding that support ligand-dependent electronic rearrangement throughout the nickel–iron–sulfur core.
Pursuing sources of heterogeneity in modeling clustered population
Abstract Researchers often have to deal with heterogeneous population with mixed regression relationships, increasingly so in the era of data explosion. In such problems, when there are many candidate predictors, it is not only of interest to identify the predictors that are associated with the outcome, but also to distinguish the true sources of heterogeneity , that is, to identify the predictors that have different effects among the clusters and thus are the true contributors to the formation of the clusters. We clarify the concepts of the source of heterogeneity that account for potential scale differences of the clusters and propose a regularized finite mixture effects regression to achieve heterogeneity pursuit and feature selection simultaneously. We develop an efficient algorithm and show that our approach can achieve both estimation and selection consistency. Simulation studies further demonstrate the effectiveness of our method under various practical scenarios. Three applications are presented, namely, an imaging genetics study for linking genetic factors and brain neuroimaging traits in Alzheimer's disease, a public health study for exploring the association between suicide risk among adolescents and their school district characteristics, and a sport analytics study for understanding how the salary levels of baseball players are associated with their performance and contractual status.
Spatio-temporal dynamic clustering modeling for solar irradiance resource assessment
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A Mathematical Framework for Uncertainty Quantification in Multimodal Image Analysis via Probabilistic Clustering Models.
Abstract not provided.
A Mathematical Framework for Uncertainty Quantification in Multimodal Image Analysis via Probabilistic Clustering Models.
Abstract not provided.
New Theory and Ontologies for Quantum Mechanical Cluster Modeling of Proteins and Enzymes: Final Technical Report
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Assessing non-linear models for galaxy clustering – II. Model validation and forecasts for Stage IV surveys
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Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – a cluster dynamics and phase field model
Irradiation examination shows that gas bubble swelling kinetics is much faster after irradiation-induced recrystallization than that prior recrystallization in UMo fuels. It implies that gas bubbles in coarse grains and small recrystallized grains have different growth behavior. In this work, a phase-field model of gas bubble evolution integrating microstructure dependent cluster dynamics has been developed, for the first time, to study the gas bubble swelling behavior in the recrystallization zone of UMo fuels. Generation, diffusion, reaction, sink, emission and clustering of vacancies and interstitials are described by the cluster dynamics model while a phase-field model is used to describe the evolution of non-equilibrium gas bubbles including nucleation and growth. With the coupled model, the effect of defect generation rate, clustering rate, interstitial emission and sink rates on grain boundaries on the gas bubble evolution are systematically simulated. A set of model parameters (defect generation rate, clustering rate, interstitial emission and sink rates) is determined by comparing measured and simulated gas bubble swelling kinetics. The results demonstrate that interstitial clustering is one of the important physical mechanisms which results in a fast gas bubble swelling kinetics in the recrystallization zone. The developed model can also be extended to study the associated growth of defect and second phase precipitates often observed in irradiated materials.
Radiative regulation of gas flow within clusters of galaxies - A model for cluster X-ray sources
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Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets
The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (∼2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. A small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. The results from our Monte Carlo simulations are consistent with available experimental results.
Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality
The black dot damage features which develop in iron at low temperatures exhibit significant mobility during in situ irradiation experiments via a series of discrete, intermittent, long range hops. By incorporating this mobility into cluster dynamics models, the temperature dependence of such damage structures can be explained with a surprising degree of accuracy. Such motion, however, is one dimensional in nature. This aspect of the physics has not been fully considered in prior models. This article describes one dimensional reaction kinetics in the context of cluster dynamics and applies them to the black dot problem. This allows both a more detailed description of the mechanisms by which defects execute irradiation-induced hops while allowing a full examination of the importance of kinetic assumptions in accurately assessing the development of this irradiation microstructure. Results are presented to demonstrate whether one dimensional diffusion alters the dependence of the defect population on factors such as temperature and defect hop length. Finally, the size of interstitial loops that develop is shown to depend on the extent of the reaction volumes between interstitial clusters, as well as the dimensionality of these interactions.
Cluster growth modeling of plateau erosion
The pattern of erosion of a plateau along an escarpment may be modeled usng cluster growth techniques, recently popularized in models of drainage network evolution. If erosion on the scarp takes place in discrete events at rates subject to local substrate strength, the whole range of behavior is described by a combination of three cluster growth mechanisms: invasion percolation, Eden growth and diffusion-limited aggregation (DLA). These model the relative importance of preexisting substrate strength, background weathering, and seepage weathering and erosion respectively. The rate of seepage processes is determined by the efflux of groundwater at the plateau margin, which in turn is determined by the pressure field in the plateau aquifer. If this process acted alone, it would produce erosion patterns in the form of Laplacian fractals, with groundwater recharge from a distant source, or Poissionian fractals, with groundwater recharge uniform over the plateau. DLA is used to mimic the Laplacian or Poissonian potential field and the corresponding seepage growth process. The scaling structure of clusters grown by pure DLA, invasion percolation, or Eden growth is well known; this study presents a model which combines all three growth mechanisms for the first time. Mixed growth processes create clusters with different scaling properties and morphologies over distinct length scale ranges, and this is demonstrable in natural examples of plateau erosion.
Transport-related phenomena for clusters of drops
Calculations for n-decane drops evaporating in a spherical cluster surrounded by unvitiated ambient air at atmospheric pressure were performed using two previously proposed cluster models. Both cluster models predict that turbulent transport effects are more important in the case of small clusters. This is due to the smaller volume to surface ratio and thus to the greater transport of hot unvitiated gas to the drops in order to promote evaporation. The results obtained are compared with those of two turbulent models for each one of the 'trapping factors' and similarity models.
Electron beam measurements of temperature and density in the base region of a clustered rocket model.
Electron beam technique for measuring density and temperature in base region flow field of scale model of clustered rocket engine configurations
Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation
Not Available