A β-solenoid model of the Pmel17 repeat domain: insights to the formation of functional amyloid fibrils

NASA Astrophysics Data System (ADS)

Louros, Nikolaos N.; Baltoumas, Fotis A.; Hamodrakas, Stavros J.; Iconomidou, Vassiliki A.

2016-02-01

Pmel17 is a multidomain protein involved in biosynthesis of melanin. This process is facilitated by the formation of Pmel17 amyloid fibrils that serve as a scaffold, important for pigment deposition in melanosomes. A specific luminal domain of human Pmel17, containing 10 tandem imperfect repeats, designated as repeat domain (RPT), forms amyloid fibrils in a pH-controlled mechanism in vitro and has been proposed to be essential for the formation of the fibrillar matrix. Currently, no three-dimensional structure has been resolved for the RPT domain of Pmel17. Here, we examine the structure of the RPT domain by performing sequence threading. The resulting model was subjected to energy minimization and validated through extensive molecular dynamics simulations. Structural analysis indicated that the RPT model exhibits several distinct properties of β-solenoid structures, which have been proposed to be polymerizing components of amyloid fibrils. The derived model is stabilized by an extensive network of hydrogen bonds generated by stacking of highly conserved polar residues of the RPT domain. Furthermore, the key role of invariant glutamate residues is proposed, supporting a pH-dependent mechanism for RPT domain assembly. Conclusively, our work attempts to provide structural insights into the RPT domain structure and to elucidate its contribution to Pmel17 amyloid fibril formation.

SU-E-J-93: Development of Pre-Contoured Human Model Library in DICOM-RT Format for the Epidemiological Study of the Radiotherapy Patients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pyakuryal, A; Lee, C; Lee, C

Purpose: Prior to 3D conformal radiation therapy planning, patient anatomy information was mostly limited to 2D beams-eye-view from the conventional simulator. To analyze the outcomes of such treatments for radiation late effects, 3D computational human models are often used in commercial treatment planning systems (TPSs). However, several underlying difficulties such as time-consuming manual delineation procedures of a large number of structures in the model have always limited its applications. Primary objective of this work was to develop a human model library for the epidemiological study by converting 3D-surface model organs to DICOM-RT format (DICOM-RT structure) using an in-house built software.more » We converted the ICRP reference human models to DICOM-RT models, which can be readily adopted for various dose calculations. Methods: MATLAB based code were utilized to convert the contour drawings extracted in text-format from the 3D graphic-tool, Rhinoceros into DICOM-RT structure format for 50 different organs of each model using a 16GB dual-core processor. The conversion periods were measured for each DICOM-RT models, and the reconstructed structure volumes were validated against the original 3D-surface models in the TPS. Ten reference hybrid whole-body models (8-pediatric and 2-adults) were automatically processed to create DICOM-RT computational human model library. Results: Mean contour conversion period was found to be 580 (N=2) and 394.5 (N=8) seconds for 50 organs in the adult and pediatric models respectively. A good agreement for large organs (NRMSD <1.0%) and small organs (NRMSD <7.7%) was also observed between the original volumes and corresponding DICOM-RT structure volumes of the organs. Conclusion: The ICRP reference human models were converted into DICOM-RT format to support the epidemiological study using a large cohort of conventional radiotherapy patients. Due to its DICOM-compatibility, the library may be implemented to many other different applications. We also expect to develop the library by including additional models in future.« less

Cosmic strings and galaxy formation

NASA Technical Reports Server (NTRS)

Bertschinger, Edmund

1989-01-01

The cosmogonical model proposed by Zel'dovich and Vilenkin (1981), in which superconducting cosmic strings act as seeds for the origin of structure in the universe, is discussed, summarizing the results of recent theoretical investigations. Consideration is given to the formation of cosmic strings, the microscopic structure of strings, gravitational effects, cosmic string evolution, and the formation of galaxies and large-scale structure. Simulation results are presented in graphs, and several outstanding issues are listed and briefly characterized.

Photoionization-regulated star formation and the structure of molecular clouds

NASA Technical Reports Server (NTRS)

Mckee, Christopher F.

1989-01-01

A model for the rate of low-mass star formation in Galactic molecular clouds and for the influence of this star formation on the structure and evolution of the clouds is presented. The rate of energy injection by newly formed stars is estimated, and the effect of this energy injection on the size of the cloud is determined. It is shown that the observed rate of star formation appears adequate to support the observed clouds against gravitational collapse. The rate of photoionization-regulated star formation is estimated and it is shown to be in agreement with estimates of the observed rate of star formation if the observed molecular cloud parameters are used. The mean cloud extinction and the Galactic star formation rate per unit mass of molecular gas are predicted theoretically from the condition that photionization-regulated star formation be in equilibrium. A simple model for the evolution of isolated molecular clouds is developed.

Modeling of porous concrete elements under load

NASA Astrophysics Data System (ADS)

Demchyna, B. H.; Famuliak, Yu. Ye.; Demchyna, Kh. B.

2017-12-01

It is known that cell concretes are almost immediately destroyed under load, having reached certain critical stresses. Such kind of destruction is called a "catastrophic failure". Process of crack formation is one of the main factors, influencing process of concrete destruction. Modern theory of crack formation is mainly based on the Griffith theory of destruction. However, the mentioned theory does not completely correspond to the structure of cell concrete with its cell structure, because the theory is intended for a solid body. The article presents one of the possible variants of modelling of the structure of cell concrete and gives some assumptions concerning the process of crack formation in such hollow, not solid environment.

Application of geologic-mathematical 3D modeling for complex structure deposits by the example of Lower- Cretaceous period depositions in Western Ust - Balykh oil field (Khanty-Mansiysk Autonomous District)

NASA Astrophysics Data System (ADS)

Perevertailo, T.; Nedolivko, N.; Prisyazhnyuk, O.; Dolgaya, T.

2015-11-01

The complex structure of the Lower-Cretaceous formation by the example of the reservoir BC101 in Western Ust - Balykh Oil Field (Khanty-Mansiysk Autonomous District) has been studied. Reservoir range relationships have been identified. 3D geologic- mathematical modeling technique considering the heterogeneity and variability of a natural reservoir structure has been suggested. To improve the deposit geological structure integrity methods of mathematical statistics were applied, which, in its turn, made it possible to obtain equal probability models with similar input data and to consider the formation conditions of reservoir rocks and cap rocks.

Unfolding the laws of star formation: the density distribution of molecular clouds.

PubMed

Kainulainen, Jouni; Federrath, Christoph; Henning, Thomas

2014-04-11

The formation of stars shapes the structure and evolution of entire galaxies. The rate and efficiency of this process are affected substantially by the density structure of the individual molecular clouds in which stars form. The most fundamental measure of this structure is the probability density function of volume densities (ρ-PDF), which determines the star formation rates predicted with analytical models. This function has remained unconstrained by observations. We have developed an approach to quantify ρ-PDFs and establish their relation to star formation. The ρ-PDFs instigate a density threshold of star formation and allow us to quantify the star formation efficiency above it. The ρ-PDFs provide new constraints for star formation theories and correctly predict several key properties of the star-forming interstellar medium.

Multi-agent simulation of the von Thunen model formation mechanism

NASA Astrophysics Data System (ADS)

Tao, Haiyan; Li, Xia; Chen, Xiaoxiang; Deng, Chengbin

2008-10-01

This research tries to explain the internal driving forces of circular structure formation in urban geography via the simulation of interaction between individual behavior and market. On the premise of single city center, unchanged scale merit and complete competition, enterprise migration theory as well, an R-D algorithm, that has agents searched the best behavior rules in some given locations, is introduced with agent-based modeling technique. The experiment conducts a simulation on Swarm platform, whose result reflects and replays the formation process of Von Thünen circular structure. Introducing and considering some heterogeneous factors, such as traffic roads, the research verifies several landuse models and discusses the self-adjustment function of price mechanism.

Structure-topology-property correlations of sodium phosphosilicate glasses.

PubMed

Hermansen, Christian; Guo, Xiaoju; Youngman, Randall E; Mauro, John C; Smedskjaer, Morten M; Yue, Yuanzheng

2015-08-14

In this work, we investigate the correlations among structure, topology, and properties in a series of sodium phosphosilicate glasses with [SiO2]/[SiO2 + P2O5] ranging from 0 to 1. The network structure is characterized by (29)Si and (31)P magic-angle spinning nuclear magnetic resonance and Raman spectroscopy. The results show the formation of six-fold coordinated silicon species in phosphorous-rich glasses. Based on the structural data, we propose a formation mechanism of the six-fold coordinated silicon, which is used to develop a quantitative structural model for predicting the speciation of the network forming units as a function of chemical composition. The structural model is then used to establish a temperature-dependent constraint description of phosphosilicate glass topology that enables prediction of glass transition temperature, liquid fragility, and indentation hardness. The topological constraint model provides insight into structural origin of the mixed network former effect in phosphosilicate glasses.

Chromatin Ring Formation at Plant Centromeres.

PubMed

Schubert, Veit; Ruban, Alevtina; Houben, Andreas

2016-01-01

We observed the formation of chromatin ring structures at centromeres of somatic rye and Arabidopsis chromosomes. To test whether this behavior is present also in other plant species and tissues we analyzed Arabidopsis, rye, wheat, Aegilops and barley centromeres during cell divisions and in interphase nuclei by immunostaining and FISH. Furthermore, structured illumination microscopy (super-resolution) was applied to investigate the ultrastructure of centromere chromatin beyond the classical refraction limit of light. It became obvious, that a ring formation at centromeres may appear during mitosis, meiosis and in interphase nuclei in all species analyzed. However, varying centromere structures, as ring formations or globular organized chromatin fibers, were identified in different tissues of one and the same species. In addition, we found that a chromatin ring formation may also be caused by subtelomeric repeats in barley. Thus, we conclude that the formation of chromatin rings may appear in different plant species and tissues, but that it is not specific for centromere function. Based on our findings we established a model describing the ultrastructure of plant centromeres and discuss it in comparison to previous models proposed for animals and plants.

Chromatin Ring Formation at Plant Centromeres

PubMed Central

Schubert, Veit; Ruban, Alevtina; Houben, Andreas

2016-01-01

We observed the formation of chromatin ring structures at centromeres of somatic rye and Arabidopsis chromosomes. To test whether this behavior is present also in other plant species and tissues we analyzed Arabidopsis, rye, wheat, Aegilops and barley centromeres during cell divisions and in interphase nuclei by immunostaining and FISH. Furthermore, structured illumination microscopy (super-resolution) was applied to investigate the ultrastructure of centromere chromatin beyond the classical refraction limit of light. It became obvious, that a ring formation at centromeres may appear during mitosis, meiosis and in interphase nuclei in all species analyzed. However, varying centromere structures, as ring formations or globular organized chromatin fibers, were identified in different tissues of one and the same species. In addition, we found that a chromatin ring formation may also be caused by subtelomeric repeats in barley. Thus, we conclude that the formation of chromatin rings may appear in different plant species and tissues, but that it is not specific for centromere function. Based on our findings we established a model describing the ultrastructure of plant centromeres and discuss it in comparison to previous models proposed for animals and plants. PMID:26913037

Evolution of spherical over-densities in tachyon scalar field model

NASA Astrophysics Data System (ADS)

Setare, M. R.; Felegary, F.; Darabi, F.

2017-09-01

We study the tachyon scalar field model in flat FRW cosmology with the particular potential ϕ-2 and the scale factor behavior a (t) =tn. We consider the spherical collapse model and investigate the effects of the tachyon scalar field on the structure formation in flat FRW universe. We calculate δc (zc), λ (zc), ξ (zc), ΔV (zc), log ⁡ [ νf (ν) ] and log ⁡ [ n (k) ] for the tachyon scalar field model and compare the results with the results of EdS model and ΛCDM model. It is shown that in the tachyon scalar field model the structure formation may occur earlier, in comparison to the other models.

Pizza or Pancake? Formation Models of Gas Escape Biosignatures in Terrestrial and Martian Sediments

NASA Astrophysics Data System (ADS)

Bonaccorsi, R.; Fairen, A. G.; Baker, L.; McKay, C. P.; Willson, D.

2016-05-01

Fine-grained sedimentary hollowed structures were imaged in Gale Crater, but no biomarkers identified to support biology. Our observation-based (gas escape) terrestrial model could inform on possible martian paleoenvironments at time of formation.

Vector Data Model: A New Model of HDF-EOS to Support GIS Applications in EOS

NASA Astrophysics Data System (ADS)

Chi, E.; Edmonds, R d

2001-05-01

NASA's Earth Science Data Information System (ESDIS) project has an active program of research and development of systems for the storage and management of Earth science data for Earth Observation System (EOS) mission, a key program of NASA Earth Science Enterprise. EOS has adopted an extension of the Hierarchical Data Format (HDF) as the format of choice for standard product distribution. Three new EOS specific datatypes - point, swath and grid - have been defined within the HDF framework. The enhanced data format is named HDF-EOS. Geographic Information Systems (GIS) are used by Earth scientists in EOS data product generation, visualization, and analysis. There are two major data types in GIS applications, raster and vector. The current HDF-EOS handles only raster type in the swath data model. The vector data model is identified and developed as a new HDFEOS format to meet the requirements of scientists working with EOS data products in vector format. The vector model is designed using a topological data structure, which defines the spatial relationships among points, lines, and polygons. The three major topological concepts that the vector model adopts are: a) lines connect to each other at nodes (connectivity), b) lines that connect to surround an area define a polygon (area definition), and c) lines have direction and left and right sides (contiguity). The vector model is implemented in HDF by mapping the conceptual model to HDF internal data models and structures, viz. Vdata, Vgroup, and their associated attribute structures. The point, line, and polygon geometry and attribute data are stored in similar tables. Further, the vector model utilizes the structure and product metadata, which characterize the HDF-EOS. Both types of metadata are stored as attributes in HDF-EOS files, and are encoded in text format by using Object Description Language (ODL) and stored as global attributes in HDF-EOS files. EOS has developed a series of routines for storing, retrieving, and manipulating vector data in category of access, definition, basic I/O, inquiry, and subsetting. The routines are tested and form a package, HDF-EOS/Vector. The alpha version of HDFEOS/Vector has been distributed through the HDF-EOS project web site at http://hdfeos.gsfc.nasa.gov. We are also developing translators between HDF-EOS vector format and variety of GIS formats, such as Shapefile. The HDF-EOS vector model enables EOS scientists to deliver EOS data in a way ready for Earth scientists to analyze using GIS software, and also provides EOS project a mechanism to store GIS data product in meaningful vector format with significant economy in storage.

Cosmological structure formation in Decaying Dark Matter models

NASA Astrophysics Data System (ADS)

Cheng, Dalong; Chu, M.-C.; Tang, Jiayu

2015-07-01

The standard cold dark matter (CDM) model predicts too many and too dense small structures. We consider an alternative model that the dark matter undergoes two-body decays with cosmological lifetime τ into only one type of massive daughters with non-relativistic recoil velocity Vk. This decaying dark matter model (DDM) can suppress the structure formation below its free-streaming scale at time scale comparable to τ. Comparing with warm dark matter (WDM), DDM can better reduce the small structures while being consistent with high redshfit observations. We study the cosmological structure formation in DDM by performing self-consistent N-body simulations and point out that cosmological simulations are necessary to understand the DDM structures especially on non-linear scales. We propose empirical fitting functions for the DDM suppression of the mass function and the concentration-mass relation, which depend on the decay parameters lifetime τ, recoil velocity Vk and redshift. The fitting functions lead to accurate reconstruction of the the non-linear power transfer function of DDM to CDM in the framework of halo model. Using these results, we set constraints on the DDM parameter space by demanding that DDM does not induce larger suppression than the Lyman-α constrained WDM models. We further generalize and constrain the DDM models to initial conditions with non-trivial mother fractions and show that the halo model predictions are still valid after considering a global decayed fraction. Finally, we point out that the DDM is unlikely to resolve the disagreement on cluster numbers between the Planck primary CMB prediction and the Sunyaev-Zeldovich (SZ) effect number count for τ ~ H0-1.

Rate Kinetics and Molecular Dynamics of the Structural Transitions in Amyloidogenic Proteins

NASA Astrophysics Data System (ADS)

Steckmann, Timothy M.

Amyloid fibril aggregation is associated with several horrific diseases such as Alzheimer's, Creutzfeld-Jacob, diabetes, Parkinson's and others. The process of amyloid aggregation involves forming myriad different metastable intermediate aggregates. Amyloid fibrils are composed of proteins that originate in an innocuous alpha-helix or random-coil structure. The alpha-helices convert their structure to beta-strands that aggregate into beta-sheets, and then into protofibrils, and ultimately into fully formed amyloid fibrils. On the basis of experimental data, I have developed a mathematical model for the kinetics of the reaction pathways and determined rate parameters for peptide secondary structural conversion and aggregation during the entire fibrillogenesis process from random coil to fibrils, including the molecular species that accelerate the conversions. The specific steps of the model and the rate constants that are determined by fitting to experimental data provide insight on the molecular species involved in the fibril formation process. To better understand the molecular basis of the protein structural transitions and aggregation, I report on molecular dynamics (MD) computational studies on the formation of amyloid protofibrillar structures in the small model protein ccbeta, which undergoes many of the structural transitions of the larger, naturally occurring amyloid forming proteins. Two different structural transition processes involving hydrogen bonds are observed for aggregation into fibrils: the breaking of intrachain hydrogen bonds to allow beta-hairpin proteins to straighten, and the subsequent formation of interchain hydrogen bonds during aggregation into amyloid fibrils. For my MD simulations, I found that the temperature dependence of these two different structural transition processes results in the existence of a temperature window that the ccbeta protein experiences during the process of forming protofibrillar structures. Both the mathematical modeling of the kinetics and the MD simulations show that molecular structural heterogeneity is a major factor in the process. The MD simulations also show that intrachain and interchain hydrogen bonds breaking and forming is strongly correlated to the process of amyloid formation.

Stratigraphic and structural configuration of the Navajo (Jurassic) through Ouray (Mississippian-Devonian) formations in the vicinity of Davis and Lavender Canyons, southeastern Utah

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCleary, J.R.; Romie, J.E.

1986-04-01

This study developed a three-dimensional computer model of stratigraphic and structural relationships within a 3497-km/sup 2/ (1350-mi/sup 2/) study area centered on the proposed site for a high-level nuclear waste repository in southeastern Utah. The model consists of a sequence of internally reconciled isopach and structure contour maps horizontally registered and stored in stratigraphic order. This model can be used to display cross sections, perspective block diagrams, or fence diagrams at any orientation; estimate depth of formation contacts and thicknesses for any new stratigraphic or hydrologic boreholes; facilitate ground-water modeling studies; and evaluate the structural and stratigraphic evolution of themore » study area. This study also includes limited evaluations of aquifer continuity in the Elephant Canyon and Honaker Trail Formations, and of salt dissolution and flowage features as interpreted from geophysical logs. The study identified a long history of movement in the fault system in the north-central part of the study area and a major salt flowage feature in the northeastern part. It describes the Elephant Canyon Formation aquifer as laterally limited, the Honaker Trail Formation aquifer as fairly continuous over the area, and Beef Basin in the southern part of the area as a probable dissolution feature. It also concludes that the Shay-Bridger Jack-Salt Creek Graben system is apparently a vertically continuous feature between the basement and ground surface. No stratigraphic or structural discontinuities were detected in the vicinity of Davis Canyon that appear to be detrimental to the siting of a waste repository.« less

Revitalizing problem based learning: student and tutor attitudes towards a structured tutorial.

PubMed

Espey, Eve; Ogburn, Tony; Kalishman, Summers; Zsemlye, Meggan; Cosgrove, Ellen

2007-03-01

The pre-clinical curriculum at the University of New Mexico School of Medicine is a hybrid model that includes small group, problem-based learning (PBL) tutorials and didactic lectures. A structured tutorial format was piloted for the human sexuality/reproduction organ system block for the PBL component. The objective of this study was to compare the acceptability of the structured format and its effectiveness with that of a traditional PBL tutorial. Students were surveyed after the renal/endocrinology block of 2004 (traditional tutorial format) and after the human sexuality/reproduction block of 2004 (structured tutorial format) (n = 70). Survey questions covered the quality of learning and of tutorial. Students (n = 132) and tutors (n = 24) who participated in human sexuality/reproduction in 2004 and 2005 were surveyed for attitudes about the structured tutorial overall and specific components. Means of responses were compared using t-tests. Students indicated that the structured tutorial format supported a greater improvement in their basic science and clinical knowledge and their ability to evaluate information (p < 0.05). The majority of students and tutors recommended the structured format for tutorials in other blocks. We demonstrated the acceptability of a structured tutorial format to students and faculty. Faculty members perceived greater depth of learning and participation by the students.

A model for the biological precipitation of Precambrian iron-formation

NASA Technical Reports Server (NTRS)

Laberge, G. L.

1986-01-01

A biological model for the precipitation of Precambrian iron formations is presented. Assuming an oxygen deficient atmosphere and water column to allow sufficient Fe solubility, it is proposed that local oxidizing environments, produced biologically, led to precipitation of iron formations. It is further suggested that spheroidal structures about 30 mm in diameter, which are widespread in low grade cherty rion formations, are relict forms of the organic walled microfossil Eosphaera tylerii. The presence of these structures suggests that the organism may have had a siliceous test, which allowed sufficient rigidity for accumulation and preservation. The model involves precipitation of ferric hydrates by oxidation of iron in the photic zone by a variety of photosynthetic organisms. Silica may have formed in the frustules of silica secreting organisms, including Eosphaera tylerii. Iron formates formed, therefore, by a sediment rain of biologically produced ferric hydrates and silica and other organic material. Siderite and hematite formed diagenetically on basin floors, and subsequent metamorphism produced magnetite and iron silicates.

Parasol cell mosaics are unlikely to drive the formation of structured orientation maps in primary visual cortex.

PubMed

Hore, Victoria R A; Troy, John B; Eglen, Stephen J

2012-11-01

The receptive fields of on- and off-center parasol cell mosaics independently tile the retina to ensure efficient sampling of visual space. A recent theoretical model represented the on- and off-center mosaics by noisy hexagonal lattices of slightly different density. When the two lattices are overlaid, long-range Moiré interference patterns are generated. These Moiré interference patterns have been suggested to drive the formation of highly structured orientation maps in visual cortex. Here, we show that noisy hexagonal lattices do not capture the spatial statistics of parasol cell mosaics. An alternative model based upon local exclusion zones, termed as the pairwise interaction point process (PIPP) model, generates patterns that are statistically indistinguishable from parasol cell mosaics. A key difference between the PIPP model and the hexagonal lattice model is that the PIPP model does not generate Moiré interference patterns, and hence stimulated orientation maps do not show any hexagonal structure. Finally, we estimate the spatial extent of spatial correlations in parasol cell mosaics to be only 200-350 μm, far less than that required to generate Moiré interference. We conclude that parasol cell mosaics are too disordered to drive the formation of highly structured orientation maps in visual cortex.

Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

NASA Astrophysics Data System (ADS)

Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris

2017-07-01

While high-throughput density functional theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. The ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and partial radial distribution function methods. For a dataset of 435 000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error of 80 meV/atom in cross validation, which is lower than the approximate error between DFT-computed and experimentally measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate that our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.

A COMPUTATIONAL ANALYSIS OF BONE FORMATION IN THE CRANIAL VAULT USING A COUPLED REACTION-DIFFUSION-STRAIN MODEL

PubMed Central

LEE, CHANYOUNG; RICHTSMEIER, JOAN T.; KRAFT, REUBEN H.

2017-01-01

Bones of the murine cranial vault are formed by differentiation of mesenchymal cells into osteoblasts, a process that is primarily understood to be controlled by a cascade of reactions between extracellular molecules and cells. We assume that the process can be modeled using Turing’s reaction-diffusion equations, a mathematical model describing the pattern formation controlled by two interacting molecules (activator and inhibitor). In addition to the processes modeled by reaction-diffusion equations, we hypothesize that mechanical stimuli of the cells due to growth of the underlying brain contribute significantly to the process of cell differentiation in cranial vault development. Structural analysis of the surface of the brain was conducted to explore the effects of the mechanical strain on bone formation. We propose a mechanobiological model for the formation of cranial vault bones by coupling the reaction-diffusion model with structural mechanics. The mathematical formulation was solved using the finite volume method. The computational domain and model parameters are determined using a large collection of experimental data that provide precise three dimensional (3D) measures of murine cranial geometry and cranial vault bone formation for specific embryonic time points. The results of this study suggest that mechanical strain contributes information to specific aspects of bone formation. Our mechanobiological model predicts some key features of cranial vault bone formation that were verified by experimental observations including the relative location of ossification centers of individual vault bones, the pattern of cranial vault bone growth over time, and the position of cranial vault sutures. PMID:29225392

Requirements for Hirano Body Formation

PubMed Central

Griffin, Paul; Piggott, Cleveland; Maselli, Andrew; Fechheimer, Marcus

2014-01-01

Hirano bodies are paracrystalline F-actin-rich structures associated with diverse conditions, including neurodegeneration and aging. Generation of model Hirano bodies using altered forms of Dictyostelium 34-kDa actin-bundling protein allows studies of their physiological function and mechanism of formation. We describe a novel 34-kDa protein mutant, E60K, with a point mutation within the inhibitory domain of the 34-kDa protein. Expression of E60K in Dictyostelium induces the formation of model Hirano bodies. The E60K protein has activated actin binding and is calcium regulated, unlike other forms of the 34-kDa protein that induce Hirano bodies and that have activated actin binding but lack calcium regulation. Actin filaments in the presence of E60K in vitro show enhanced resistance to disassembly induced by latrunculin B. Actin filaments in model Hirano bodies are also protected from latrunculin-induced depolymerization. We used nocodazole and blebbistatin to probe the role of the microtubules and myosin II, respectively, in the formation of model Hirano bodies. In the presence of these inhibitors, model Hirano bodies can form but are smaller than controls at early times of formation. The ultrastructure of model Hirano bodies did not reveal any major difference in structure and organization in the presence of inhibitors. In summary, these results support the conclusion that formation of model Hirano bodies is promoted by gain-of-function actin filament bundling, which enhances actin filament stabilization. Microtubules and myosin II contribute to but are not required for formation of model Hirano bodies. PMID:24632241

Galaxy formation

PubMed Central

Peebles, P. J. E.

1998-01-01

It is argued that within the standard Big Bang cosmological model the bulk of the mass of the luminous parts of the large galaxies likely had been assembled by redshift z ∼ 10. Galaxy assembly this early would be difficult to fit in the widely discussed adiabatic cold dark matter model for structure formation, but it could agree with an isocurvature version in which the cold dark matter is the remnant of a massive scalar field frozen (or squeezed) from quantum fluctuations during inflation. The squeezed field fluctuations would be Gaussian with zero mean, and the distribution of the field mass therefore would be the square of a random Gaussian process. This offers a possibly interesting new direction for the numerical exploration of models for cosmic structure formation. PMID:9419326

Atomic Scale Structure of (001) Hydrogen-Induced Platelets in Germanium

NASA Astrophysics Data System (ADS)

David, Marie-Laure; Pizzagalli, Laurent; Pailloux, Fréderic; Barbot, Jean François

2009-04-01

An accurate characterization of the structure of hydrogen-induced platelets is a prerequisite for investigating both hydrogen aggregation and formation of larger defects. On the basis of quantitative high resolution transmission electron microscopy experiments combined with extensive first principles calculations, we present a model for the atomic structure of (001) hydrogen-induced platelets in germanium. It involves broken Ge-Ge bonds in the [001] direction that are dihydride passivated, vacancies, and trapped H2 molecules, showing that the species involved in platelet formation depend on the habit plane. This model explains all previous experimental observations.

Formation of large-scale structure from cosmic strings and massive neutrinos

NASA Technical Reports Server (NTRS)

Scherrer, Robert J.; Melott, Adrian L.; Bertschinger, Edmund

1989-01-01

Numerical simulations of large-scale structure formation from cosmic strings and massive neutrinos are described. The linear power spectrum in this model resembles the cold-dark-matter power spectrum. Galaxy formation begins early, and the final distribution consists of isolated density peaks embedded in a smooth background, leading to a natural bias in the distribution of luminous matter. The distribution of clustered matter has a filamentary appearance with large voids.

Evidence for Ongoing Modeling-Based Bone Formation in Human Femoral Head Trabeculae via Forming Minimodeling Structures: A Study in Patients with Fractures and Arthritis.

PubMed

Sano, Hiroshige; Kondo, Naoki; Shimakura, Taketoshi; Fujisawa, Junichi; Kijima, Yasufumi; Kanai, Tomotake; Poole, Kenneth E S; Yamamoto, Noriaki; Takahashi, Hideaki E; Endo, Naoto

2018-01-01

Bone modeling is a biological process of bone formation that adapts bone size and shape to mechanical loads, especially during childhood and adolescence. Bone modeling in cortical bone can be easily detected using sequential radiographic images, while its assessment in trabecular bone is challenging. Here, we performed histomorphometric analysis in 21 bone specimens from biopsies collected during hip arthroplasty, and we proposed the criteria for histologically identifying an active modeling-based bone formation, which we call a "forming minimodeling structure" (FMiS). Evidence of FMiSs was found in 9 of 20 specimens (45%). In histomorphometric analysis, bone volume was significant higher in specimens displaying FMiSs compared with the specimens without these structures (BV/TV, 31.7 ± 10.2 vs. 23.1 ± 3.9%; p  < 0.05). Osteoid parameters were raised in FMiS-containing bone specimens (OV/BV, 2.1 ± 1.6 vs. 0.6 ± 0.3%; p  < 0.001, OS/BS, 23.6 ± 15.5 vs. 7.6 ± 4.2%; p  < 0.001, and O.Th, 7.4 µm ± 2.0 vs. 5.2 ± 1.0; p  < 0.05). Our results showed that the modeling-based bone formation on trabecular bone surfaces occurs even during adulthood. As FMiSs can represent histological evidence of modeling-based bone formation, understanding of this physiology in relation to bone homeostasis is crucial.

Prediction of Surface Ship Response to Severe Underwater Explosions Using a Virtual Underwater Shock Environment

DTIC Science & Technology

2003-06-01

output into LS-DYNA by using the following command: lsdyna keyword write The completed coupled fluid structure model is shown in Figure 110...be deleted to allow the model to be exported in LS-DYNA format. 3. LSDYNA KEYWORD WRITE: This exports the model in LS-DYNA keyword format. The

Design and modeling of flower like microring resonator

NASA Astrophysics Data System (ADS)

Razaghi, Mohammad; Laleh, Mohammad Sayfi

2016-05-01

This paper presents a novel multi-channel optical filter structure. The proposed design is based on using a set of microring resonators (MRRs) in new formation, named flower like arrangement. It is shown that instead of using 18 MRRs, by using only 5 MRRs in recommended formation, same filtering operation can be achieved. It is shown that with this structure, six filters and four integrated demultiplexers (DEMUXs) are obtained. The simplicity, extensibility and compactness of this structure make it usable in wavelength division multiplexing (WDM) networks. Filter's characteristics such as shape factor (SF), free spectral range (FSR) and stopband rejection ratio can be designed by adjusting microrings' radii and coupling coefficients. To model this structure, signal flow graph method (SFG) based on Mason's rule is used. The modeling method is discussed in depth. Furthermore, the accuracy and applicability of this method are verified through examples and comparison with other modeling schemes.

CABS-flex: Server for fast simulation of protein structure fluctuations.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-07-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model-based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics--a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions.

Understanding of the Formation of Micro/Nanoscale Structures on Metal Surfaces by Ultrafast Pulse Laser Processing

NASA Astrophysics Data System (ADS)

Peng, Edwin

In the recent decades, there has been much interest in functionalized surfaces produced by ultrafast laser processing. Using pulse lasers with nanosecond to femtosecond time scale, a wide range of micro/nanoscale structures can be produced on virtually all metal surfaces. These surface structures create special optoelectronic, wetting, and tribological properties with a diverse range of potential applications. The formation mechanisms of these surface structures, especially microscale, mound-like structures, are not fully understood. There has been wide study of ultrafast laser processing of metals. Yet, the proposed formation models present in current literature often lack sufficient experimental verification. Specifically, many studies are limited to surface characterization, e.g. scanning electron microscopy of the surfaces of these micro/nanoscale structures. Valuable insight into the physical processes responsible for formation can be obtained if standard material science characterization methods are performed across the entire mound. In our study, we examined mound-like structures formed on three metal alloys. Using cross section and 3D slice and view operations by a dual beam scanning electron microscope-focused ion beam, the interior microstructures of these mounds are revealed. Taking advantage of amorphous phase formation during laser processing of Ni60Nb40, we verified the fluence-dependent formation model: mounds formed at low fluence are primarily the result of ablation while mounds formed at high fluence are formed by both ablation and rapid resolidification by hydrodynamical fluid flow. For the first time, we revealed the cross section of a wide variety of mound-like structures on titanium surfaces. The increased contribution to mound formation by fluid flow with increasing fluence was observed. Finally, a 3D scanning electron microscopy technique was applied for mounds produced on silver surface by delayed-pulse laser processing. The interior microstructure demonstrated that most of the volume comprised of resolidified silver grains with 1% porosity.

NASTRAN analysis of Tokamak vacuum vessel using interactive graphics

NASA Technical Reports Server (NTRS)

Miller, A.; Badrian, M.

1978-01-01

Isoparametric quadrilateral and triangular elements were used to represent the vacuum vessel shell structure. For toroidally symmetric loadings, MPCs were employed across model boundaries and rigid format 24 was invoked. Nonsymmetric loadings required the use of the cyclic symmetry analysis available with rigid format 49. NASTRAN served as an important analysis tool in the Tokamak design effort by providing a reliable means for assessing structural integrity. Interactive graphics were employed in the finite element model generation and in the post-processing of results. It was felt that model generation and checkout with interactive graphics reduced the modelling effort and debugging man-hours significantly.

Use of Microtremor Array Recordings for Mapping Subsurface Soil Structure, Singapore

NASA Astrophysics Data System (ADS)

Walling, M.

2012-12-01

Microtremor array recordings are carried out in Singapore, for different geology, to study the influence of each site in modeling the subsurface structure. The Spatial Autocorrelation (SPAC) method is utilized for the computation of the soil profiles. The array configuration of the recording consists of 7 seismometers, recording the vertical component of the ground motion, and the recording at each site is carried out for 30 minutes. The results from the analysis show that the soil structure modeled for the young alluvial of Kallang Formation (KF), in terms of shear wave velocity (Vs), gives a good correlation with borehole information, while for the older geological formation of Jurong Formation (JF) (sedimentary rock sequence) and Old Alluvial (OA) (dense alluvium formation), the correlation is not very clear due to the lack of impedance contrast. The older formation of Bukit Timah Granite (BTG) show contrasting results within the formation, with the northern BTG suggesting a low Vs upper layer of about 20m - 30m while the southern BTG reveals a dense formation. The discrepancy in the variation within BTG is confirmed from borehole data that reveals the northern BTG to have undergone intense weathering while the southern BTG have not undergone noticeable weathering. Few sites with bad recording quality could not resolve the soil structure. Microtremor array recording is good for mapping sites with soft soil formation and weathered rock formation but can be limited in the absence of subsurface velocity contrast and bad quality of microtremor records.; The correlation between the Vs30 estimated from SPAC method and borehole data for the four major geological formations of Singapore. The encircled sites are the sites with recording error.

Surface and deep structures in graphics comprehension.

PubMed

Schnotz, Wolfgang; Baadte, Christiane

2015-05-01

Comprehension of graphics can be considered as a process of schema-mediated structure mapping from external graphics on internal mental models. Two experiments were conducted to test the hypothesis that graphics possess a perceptible surface structure as well as a semantic deep structure both of which affect mental model construction. The same content was presented to different groups of learners by graphics from different perspectives with different surface structures but the same deep structure. Deep structures were complementary: major features of the learning content in one experiment became minor features in the other experiment, and vice versa. Text was held constant. Participants were asked to read, understand, and memorize the learning material. Furthermore, they were either instructed to process the material from the perspective supported by the graphic or from an alternative perspective, or they received no further instruction. After learning, they were asked to recall the learning content from different perspectives by completing graphs of different formats as accurately as possible. Learners' recall was more accurate if the format of recall was the same as the learning format which indicates surface structure influences. However, participants also showed more accurate recall when they remembered the content from a perspective emphasizing the deep structure, regardless of the graphics format presented before. This included better recall of what they had not seen than of what they really had seen before. That is, deep structure effects overrode surface effects. Depending on context conditions, stimulation of additional cognitive processing by instruction had partially positive and partially negative effects.

Inferring Enceladus' ice shell strength and structure from Tiger Stripe formation

NASA Astrophysics Data System (ADS)

Rhoden, A.; Hurford, T., Jr.; Spitale, J.; Henning, W. G.

2017-12-01

The tiger stripe fractures (TSFs) of Enceladus are four, roughly parallel, linear fractures that correlate with plume sources and high heat flows measured by Cassini. Diurnal variations of plume eruptions along the TSFs strongly suggest that tides modulate the eruptions. Several attempts have been made to infer Enceladus' ice shell structure, and the mechanical process of plume formation, by matching variations in the plumes' eruptive output with tidal stresses for different interior models. Unfortunately, the many, often degenerate, unknowns make these analyses non-unique. Tidal-interior models that best match the observed plume variability imply very low tidal stresses (<14 kPa), much lower than the 1 MPa tensile strength of ice implied by lab experiments or the 100 kPa threshold inferred for Europa's ice. In addition, the interior models that give the best matches are inconsistent with the constraints from observed librations. To gain more insight into the interior structure and rheology of Enceladus and the role of tidal stress in the development of the south polar terrain, we utilize the orientations of the TSFs themselves as observational constraints on tidal-interior models. While the initial formation of the TSFs has previously been attributed to tidal stress, detailed modeling of their formation has not been performed until now. We compute tidal stresses for a suite of rheologically-layered interior models, consistent with Enceladus' observed librations, and apply a variety of failure conditions. We then compare the measured orientations at 6391 points along the TSFs with the predicted orientations from the tidal models. Ultimately, we compute the likelihood of forming the TSFs with tidal stresses for each model and failure condition. We find that tidal stresses are a good match to the observed orientations of the TSFs and likely led to their formation. We also find that the model with the highest likelihood changes depending on the failure criterion applied. We will discuss the implications of our model results on the structure and strength of Enceladus's ice shell and the evolution of the SPT.

The Lyα forest and the Cosmic Web

NASA Astrophysics Data System (ADS)

Meiksin, Avery

2016-10-01

The accurate description of the properties of the Lyman-α forest is a spectacular success of the Cold Dark Matter theory of cosmological structure formation. After a brief review of early models, it is shown how numerical simulations have demonstrated the Lyman-α forest emerges from the cosmic web in the quasi-linear regime of overdensity. The quasi-linear nature of the structures allows accurate modeling, providing constraints on cosmological models over a unique range of scales and enabling the Lyman-α forest to serve as a bridge to the more complex problem of galaxy formation.

HOW GALACTIC ENVIRONMENT REGULATES STAR FORMATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meidt, Sharon E.

2016-02-10

In a new simple model I reconcile two contradictory views on the factors that determine the rate at which molecular clouds form stars—internal structure versus external, environmental influences—providing a unified picture for the regulation of star formation in galaxies. In the presence of external pressure, the pressure gradient set up within a self-gravitating turbulent (isothermal) cloud leads to a non-uniform density distribution. Thus the local environment of a cloud influences its internal structure. In the simple equilibrium model, the fraction of gas at high density in the cloud interior is determined simply by the cloud surface density, which is itselfmore » inherited from the pressure in the immediate surroundings. This idea is tested using measurements of the properties of local clouds, which are found to show remarkable agreement with the simple equilibrium model. The model also naturally predicts the star formation relation observed on cloud scales and at the same time provides a mapping between this relation and the closer-to-linear molecular star formation relation measured on larger scales in galaxies. The key is that pressure regulates not only the molecular content of the ISM but also the cloud surface density. I provide a straightforward prescription for the pressure regulation of star formation that can be directly implemented in numerical models. Predictions for the dense gas fraction and star formation efficiency measured on large-scales within galaxies are also presented, establishing the basis for a new picture of star formation regulated by galactic environment.« less

BOOK REVIEW: Structures in the Universe by Exact Methods: Formation, Evolutions, Interactions (Cambridge Monographs on Mathematical Physics) Structures in the Universe by Exact Methods: Formation, Evolutions, Interactions (Cambridge Monographs on Mathematical Physics)

NASA Astrophysics Data System (ADS)

Coley, Alan

2010-05-01

In this book the use of inhomogeneous models in cosmology, both in modelling structure formation and interpreting cosmological observations, is discussed. The authors concentrate on exact solutions, and particularly the Lemaitre-Tolman (LT) and Szekeres models (the important topic of averaging is not discussed). The book serves to demonstrate that inhomogeneous metrics can generate realistic models of cosmic structure formation and nonlinear evolution and shows that general relativity has a lot more to offer to cosmology than just the standard spatially homogeneous FLRW model. I would recommend this book to people working in theoretical cosmology. In the introduction (and in the concluding chapter and throughout the book) a reasonable discussion of the potential problems with the standard FLRW cosmology is presented, and a list of examples illustrating the limitations of standard FLRW cosmology are discussed (including potential problems with perturbation methods). In particular, the authors argue that the assumptions of isotropy and spatial homogeneity (and consequently the Copernican principle) must be properly challenged and revisited. Indeed, it is possible for `good old general relativity' to be used to explain cosmological observations without introducing speculative elements. In part I of the book the necessary background is presented (readers need a background in general relativity theory at an advanced undergraduate or graduate level). There is a good (and easy to read) review of the exact spherically symmetric dust Lemaitre-Tolman model (LT) (often denoted the LTB model) and the Lemaitre and Szekeres models. Light propogation (i.e. null geodesics, for both central and off-center observers) in exact inhomogeneous (LT) models is reviewed. In part II a number of applications of exact inhomogeneous models are presented (taken mainly from the authors' own work). In chapter 4, the evolution of exact inhomogeneous models (primarily the LT model, but also the Szekeres model) is studied regarding structure formation. I thought that the authors describe the advantages and drawbacks of the idealized exact solutions used in the physical modelling in a reasonable manner (although more concise conclusions might have been useful). The authors also address the formation of a galaxy with a central black hole, the formation and evolution of rich galactic clusters and voids and other structures, and the effects of radiation in the models. The most interesting application is presented in chapter 5; namely, the effects of inhomogeneities on observations such as the luminosity distance relation and the explanation of the observed dimming of distant SN Ia (which is usually interpreted within the standard FLRW model in terms of the existence of dark energy). The main conclusion of this work is that data can be reproduced within the LT model (via inhomogeneities in general relativity, but without introducing dark energy). In particular, a number of exact LT solutions were surveyed, and a full discussion of various models in the literature (and a critique of the various assumptions) is presented. In the next chapter the possible resolution of the horizon problem without inflation, in terms of shell crossing in a LT model, is discussed. This is perhaps the most controversial chapter of the book. In the final chapter 7, the influence of inhomogeneous structures in the path of a light ray (for both center and off-center observers in a special Szekeres Swiss cheese model) on the observed temperature distribution of the CMB is discussed. This is a very important topic, but only a heuristic and qualitative study is presented here; more work on the multipole moments of higher order would be necessary for a more comprehensive analysis.

A non-ideal MHD model for structure formation

NASA Astrophysics Data System (ADS)

Karmakar, Pralay Kumar; Sarma, Pankaj

2018-02-01

The evolutionary initiation dynamics of triggered planetary structure formation is indeed a complex process yet to be well understood. We herein develop a theoretical classical model to see the gravitational fragmentation kinetics of the viscoelastic non-ideal magneto-hydro-dynamic (MHD) fabric. The inhomogeneous planetary disk is primarily composed of heavier dust grains (strongly correlated) together with relatively lighter electrons, ions and neutrals (weakly correlated) in a mean-fluidic approximation. A normal harmonic mode analysis results in a quadratic dispersion relation of a unique shape. It is demonstrated that the growth rate of the MHD fluctuations (magnetosonic) contributing to the planet formation rate, apart from the wave vector and its projection orientation, has a pure explicit dependency on the viscoelastic parameters. The analysis specifically shows that the effective generalized viscosity (χ) , viscoelastic relaxation time (τm) , and K-orientation (θ) play as destabilizing agencies against the non-local gravitational disk collapse. The relevancy is briefly indicated in the real astronomical context of bounded planetary structure formation and evolution.

Shock tube study of the fuel structure effects on the chemical kinetic mechanisms responsible for soot formation, part 2

NASA Technical Reports Server (NTRS)

Frenklach, M.; Clary, D. W.; Ramachandra, M. K.

1985-01-01

Soot formation in oxidation of allene, 1,3-butadiene, vinylacetylene and chlorobenzene and in pyrolysis of ethylene, vinylacetylene, 1-butene, chlorobenzene, acetylen-hydrogen, benzene-acetylene, benzene-butadiene and chlorobenzene-acetylene argon-diluted mixtures was studied behind reflected shock waves. The results are rationalized within the framework of the conceptual models. It is shown that vinylacetylene is much less sooty than allene, which indicates that conjugation by itself is not a sufficient factor for determining the sooting tendency of a molecule. Structural reactivity in the context of the chemical kinetics is the dominant factor in soot formation. Detailed chemical kinetic modeling of soot formation in pyrolysis of acetylene is reported. The main mass growth was found to proceed through a single dominant route composed of conventional radical reactions. The practically irreversible formation reactions of the fused polycyclic aromatics and the overshoot by hydrogen atom over its equilibrium concentration are the g-driving kinetic forces for soot formation.

Molecular dynamics-based model of VEGF-A and its heparin interactions.

PubMed

Uciechowska-Kaczmarzyk, Urszula; Babik, Sándor; Zsila, Ferenc; Bojarski, Krzysztof Kamil; Beke-Somfai, Tamás; Samsonov, Sergey A

2018-06-01

We present a computational model of the Vascular Endothelial Growth Factor (VEGF), an important regulator of blood vessels formation, which function is affected by its heparin interactions. Although structures of a receptor binding (RBD) and a heparin binding domain (HBD) of VEGF are known, there are structural data neither on the 12 amino acids interdomain linker nor on its complexes with heparin. We apply molecular docking and molecular dynamics techniques combined with circular dichroism spectroscopy to model the full structure of the dimeric VEGF and to propose putative molecular mechanisms underlying the function of VEGF/VEGF receptors/heparin system. We show that both the conformational flexibility of the linker and the formation of HBD-heparin-HBD sandwich-like structures regulate the mutual disposition of HBDs and so affect the VEGF-mediated signalling. Copyright © 2018 Elsevier Inc. All rights reserved.

Kinetics and mechanism of soot formation in hydrocarbon combustion

NASA Technical Reports Server (NTRS)

Frenklach, Michael

1990-01-01

The focus of this work was on kinetic modeling. The specific objectives were: detailed modeling of soot formation in premixed flames, elucidation of the effects of fuel structure on the pathway to soot, and the development of a numerical technique for accurate modeling of soot particle coagulation and surface growth. Those tasks were successfully completed and are briefly summarized.

Fourier imaging of non-linear structure formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandbyge, Jacob; Hannestad, Steen, E-mail: jacobb@phys.au.dk, E-mail: sth@phys.au.dk

We perform a Fourier space decomposition of the dynamics of non-linear cosmological structure formation in ΛCDM models. From N -body simulations involving only cold dark matter we calculate 3-dimensional non-linear density, velocity divergence and vorticity Fourier realizations, and use these to calculate the fully non-linear mode coupling integrals in the corresponding fluid equations. Our approach allows for a reconstruction of the amount of mode coupling between any two wavenumbers as a function of redshift. With our Fourier decomposition method we identify the transfer of power from larger to smaller scales, the stable clustering regime, the scale where vorticity becomes important,more » and the suppression of the non-linear divergence power spectrum as compared to linear theory. Our results can be used to improve and calibrate semi-analytical structure formation models.« less

A semi-empirical model for the formation and depletion of the high burnup structure in UO 2

DOE PAGES

Pizzocri, D.; Cappia, F.; Luzzi, L.; ...

2017-01-31

In the rim zone of UO 2 nuclear fuel pellets, the combination of high burnup and low temperature drives a microstructural change, leading to the formation of the high burnup structure (HBS). In this work, we propose a semi-empirical model to describe the formation of the HBS, which embraces the polygonisation/recrystallization process and the depletion of intra-granular fission gas, describing them as inherently related. To this end, we per-formed grain-size measurements on samples at radial positions in which the restructuring was incomplete. Moreover, based on these new experimental data, we assume an exponential reduction of the average grain size withmore » local effective burnup, paired with a simultaneous depletion of intra-granular fission gas driven by diffusion. The comparison with currently used models indicates the applicability of the herein developed model within integral fuel performance codes.« less

Formation of the First Stars and Blackholes

NASA Astrophysics Data System (ADS)

Yoshida, Naoki

2018-05-01

Cosmic reionization is thought to be initiated by the first generation of stars and blackholes. We review recent progress in theoretical studies of early structure formation. Cosmic structure formation is driven by gravitational instability of primeval density fluctuations left over from Big Bang. At early epochs, there are baryonic streaming motions with significant relative velocity with respect to dark matter. The formation of primordial gas clouds is typically delayed by the streaming motions, but then physical conditions for the so-called direct collapse blackhole formation are realized in proto-galactic halos. We present a promising model in which intermediate mass blackholes are formed as early as z = 30.

UFO - The Universal FEYNRULES Output

NASA Astrophysics Data System (ADS)

Degrande, Céline; Duhr, Claude; Fuks, Benjamin; Grellscheid, David; Mattelaer, Olivier; Reiter, Thomas

2012-06-01

We present a new model format for automatized matrix-element generators, the so-called Universal FEYNRULES Output (UFO). The format is universal in the sense that it features compatibility with more than one single generator and is designed to be flexible, modular and agnostic of any assumption such as the number of particles or the color and Lorentz structures appearing in the interaction vertices. Unlike other model formats where text files need to be parsed, the information on the model is encoded into a PYTHON module that can easily be linked to other computer codes. We then describe an interface for the MATHEMATICA package FEYNRULES that allows for an automatic output of models in the UFO format.

Complementary ab initio and X-ray nanodiffraction studies of Ta2O5

PubMed Central

Hollerweger, R.; Holec, D.; Paulitsch, J.; Bartosik, M.; Daniel, R.; Rachbauer, R.; Polcik, P.; Keckes, J.; Krywka, C.; Euchner, H.; Mayrhofer, P.H.

2015-01-01

The complex structure of Ta2O5 led to the development of various structural models. Among them, superstructures represent the most stable configurations. However, their formation requires kinetic activity and long-range ordering processes, which are hardly present during physical vapor deposition. Based on nano-beam X-ray diffraction and concomitant ab initio studies, a new metastable orthorhombic basic structure is introduced for Ta2O5 with lattice parameters a = 6.425 Å, b = 3.769 Å and c = 7.706 Å. The unit cell containing only 14 atoms, i.e. two formula unit blocks in the c direction, is characterized by periodically alternating the occupied oxygen site between two possible positions in succeeding 002-planes. This structure can be described by the space group 53 (Pncm) with four Wyckoff positions, and exhibits an energy of formation of −3.209 eV atom−1. Among all the reported basic structures, its energy of formation is closest to those of superstructures. Furthermore, this model exhibits a 2.5 eV band gap, which is closer to experimental data than the band gap of any other basic-structure model. The sputtered Ta2O5 films develop only a superstructure if annealed at temperatures >800 °C in air or vacuum. Based on these results and the conveniently small unit cell size, it is proposed that the basic-structure model described here is an ideal candidate for both structure and electronic state descriptions of orthorhombic Ta2O5 materials. PMID:25642136

Influence of initial seed distribution on the pattern formation of the phase field crystals

NASA Astrophysics Data System (ADS)

Starodumov, Ilya; Galenko, Peter; Kropotin, Nikolai; Alexandrov, Dmitri V.

2017-11-01

The process of crystal growth can be expressed as a transition of atomic structure to a finally stable state or to a metastable state. In the Phase Field Crystal Model (PFC-model) these states are described by regular distributions of the atomic density. Getting the system into any metastable condition may be caused by the peculiarities of the computational domain, initial and boundary conditions. However, an important factor in the formation of the crystal structure can be the initial disturbance. In the report we show how different types of initial disturbance can change the finally stable state of crystal structure in equilibrium.

Leaving the structural ivory tower, assisted by interactive 3D PDF.

PubMed

Kumar, Pravin; Ziegler, Alexander; Grahn, Alexander; Hee, Chee Seng; Ziegler, Andreas

2010-08-01

The ability to embed interactive three-dimensional (3D) models into electronic publications in portable document format (PDF) greatly enhances the accessibility of molecular structures. Here, we report advances in this procedure and discuss what is needed to develop this format into a truly useful tool for the structural biology community as well as for readers who are less well trained in molecular visualization. Copyright 2010 Elsevier Ltd. All rights reserved.

Dynamical thresholding of pancake models: a promising variant of the HDM picture

NASA Astrophysics Data System (ADS)

Buchert, Thomas

Variants of pancake models are considered which allow for the construction of a phenomenological link to the galaxy formation process. A control parameter space is introduced which defines different scenarios of galaxy formation. The sensibility of statistical measures of the small-scale structure with respect to this parameter freedom is demonstrated. This property of the galaxy formation model, together with the consequences of enlarging the box size of the simulation to a `fair sample scale', form the basis of arguments to support the possible revival of the standard `Hot-Dark-Matter' model.

Black hole formation from the gravitational collapse of a nonspherical network of structures

NASA Astrophysics Data System (ADS)

Delgado Gaspar, Ismael; Hidalgo, Juan Carlos; Sussman, Roberto A.; Quiros, Israel

2018-05-01

We examine the gravitational collapse and black hole formation of multiple nonspherical configurations constructed from Szekeres dust models with positive spatial curvature that smoothly match to a Schwarzschild exterior. These configurations are made of an almost spherical central core region surrounded by a network of "pancake-like" overdensities and voids with spatial positions prescribed through standard initial conditions. We show that a full collapse into a focusing singularity, without shell crossings appearing before the formation of an apparent horizon, is not possible unless the full configuration becomes exactly or almost spherical. Seeking for black hole formation, we demand that shell crossings are covered by the apparent horizon. This requires very special fine-tuned initial conditions that impose very strong and unrealistic constraints on the total black hole mass and full collapse time. As a consequence, nonspherical nonrotating dust sources cannot furnish even minimally realistic toy models of black hole formation at astrophysical scales: demanding realistic collapse time scales yields huge unrealistic black hole masses, while simulations of typical astrophysical black hole masses collapse in unrealistically small times. We note, however, that the resulting time-mass constraint is compatible with early Universe models of primordial black hole formation, suitable in early dust-like environments. Finally, we argue that the shell crossings appearing when nonspherical dust structures collapse are an indicator that such structures do not form galactic mass black holes but virialize into stable stationary objects.

Active walker model for the formation of human and animal trail systems

NASA Astrophysics Data System (ADS)

Helbing, Dirk; Schweitzer, Frank; Keltsch, Joachim; Molnár, Péter

1997-09-01

Active walker models have recently proved their great value for describing the formation of clusters, periodic patterns, and spiral waves as well as the development of rivers, dielectric breakdown patterns, and many other structures. It is shown that they also allow one to simulate the formation of trail systems by pedestrians and ants, yielding a better understanding of human and animal behavior. A comparison with empirical material shows a good agreement between model and reality. Our trail formation model includes an equation of motion, an equation for environmental changes, and an orientation relation. It contains some model functions, which are specified according to the characteristics of the considered animals or pedestrians. Not only the kind of environmental changes differs: Whereas pedestrians leave footprints on the ground, ants produce chemical markings for their orientation. Nevertheless, it is more important that pedestrians steer towards a certain destination, while ants usually find their food sources by chance, i.e., they reach their destination in a stochastic way. As a consequence, the typical structure of the evolving trail systems depends on the respective species. Some ant species produce a dendritic trail system, whereas pedestrians generate a minimal detour system. The trail formation model can be used as a tool for the optimization of pedestrian facilities: It allows urban planners to design convenient way systems which actually meet the route choice habits of pedestrians.

Computational study of RNA folding kinetics and thermodynamics

NASA Astrophysics Data System (ADS)

Morgan, Steven Robert

RNA in its many forms is involved in the processes of protein manufacture, gene splicing, catalysis and gene regulation. It is also the store of genetic information in some viruses. The function of the RNA is determined by its structure, and it is the purpose of this thesis to investigate kinetic and thermodynamic properties of RNA secondary structures in order to obtain a better understanding of their formation and function. Our main tenet is that kinetic formation of RNA structure is necessary to explain features found in natural RNA structures, as well as aspects of the biological function of RNA. Firstly we show that examination of the energies of fragments of RNA secondary structure provides evidence for kinetic formation of structure. Local regions of RNA of length less than about 100 nucleotides adopt a conformation with energy near or equal to the minimum possible for those regions, whilst the energies of larger domains are much further from the their respective minima. This is consistent with the patterns that would be expected if RNA structure is folded Idneticatic during transcription. A Monte-Carlo algorithm is then used to model the kinetic folding of RNA during transcriptional growth. The algorithm is capable of finding the correct structure of a natural RNA for which the minimum free energy approach is unsuccessful. In the viral phage MS2 Idneticatic formed RNA structure plays an important role in the regulation of gene expression. The folding algorithm can accurately model this by IdneticaUy controlling access to the gene initiation region. The algorithm is also successfully used to model the control of replication in the ColEl plasmid. Taking a different approach, we then use a simplified model of RNA secondary structure to investigate the size of energy barriers between degenerate minimum energy structures. This model has much in common with physical systems such as spin glasses, and in fact shows similar behaviour to these systems in that energy barriers between structures grow quickly with the length of the RNA sequence. These barriers will serve to trap RNA in non-optimal structures. Together these studies demonstrate the necessity of studying RNA secondary structure from a kinetic point of view, and provide clear directions in which further work may be taken. Kinetic models of RNA secondary structure should continue to prove useful in modelling the structure and function of RNA.

Synthesis and structural characterization of oaklin-catechins.

PubMed

Sousa, André; Fernandes, Ana; Mateus, Nuno; De Freitas, Victor

2012-02-15

Condensation reactions of procyanidin dimer B4 with two representative oak wood cinnamic aldehydes (coniferaldehyde and sinapaldehyde) were conducted in winelike model solutions. Coniferaldehyde led to the formation of guaiacylcatechin-pyrylium-catechin (GCP-catechin, 737 m/z), whereas sinapaldehyde led to the formation of syringylcatechin-pyrylium-catechin (SCP-catechin, 767 m/z). The former was also structurally characterized by 1D and 2D NMR, allowing an elucidation of the formation mechanism of these oaklin-catechin adducts and demonstrating the importance of procyanidins in the formation of colored compounds through the reaction with cinnamic aldehydes extracted from oaks during storage.

Orogenic structural inheritance and rifted passive margin formation

NASA Astrophysics Data System (ADS)

Salazar Mora, Claudio A.; Huismans, Ritske S.

2016-04-01

Structural inheritance is related to mechanical weaknesses in the lithosphere due to previous tectonic events, e.g. rifting, subduction and collision. The North and South Atlantic rifted passive margins that formed during the breakup of Western Gondwana, are parallel to the older Caledonide and the Brasiliano-Pan-African orogenic belts. In the South Atlantic, 'old' mantle lithospheric fabric resulting from crystallographic preferred orientation of olivine is suggested to play a role during rifted margin formation (Tommasi and Vauchez, 2001). Magnetometric and gravimetric mapping of onshore structures in the Camamu and Almada basins suggest that extensional faults are controlled by two different directions of inherited older Brasiliano structures in the upper lithosphere (Ferreira et al., 2009). In the South Atlantic Campos Basin, 3D seismic data indicate that inherited basement structures provide a first order control on basin structure (Fetter, 2009). Here we investigate the role of structural inheritance on the formation of rifted passive margins with high-resolution 2D thermo-mechanical numerical experiments. The numerical domain is 1200 km long and 600 km deep and represents the lithosphere and the sublithospheric mantle. Model experiments were carried out by creating self-consistent orogenic inheritance where a first phase of orogen formation is followed by extension. We focus in particular on the role of varying amount of orogenic shortening, crustal rheology, contrasting styles of orogen formation on rifted margin style, and the time delay between orogeny and subsequent rifted passive formation. Model results are compared to contrasting structural styles of rifted passive margin formation as observed in the South Atlantic. Ferreira, T.S., Caixeta, J.M., Lima, F.D., 2009. Basement control in Camamu and Almada rift basins. Boletim de Geociências da Petrobrás 17, 69-88. Fetter, M., 2009. The role of basement tectonic reactivation on the structural evolution of Campos Basin, offshore Brazil: Evidence from 3D seismic analysis and section restoration. Marine and Petroleum Geology 26, 873-886. Tommasi, A., Vauchez, A., 2001. Continental rifting parallel to ancient collisional belts: An effect of the mechanical anisotropy of the lithospheric mantle. Earth and Planetary Science Letters 185, 199-210.

A Comparison of Conjoint Analysis Response Formats

Treesearch

Kevin J. Boyle; Thomas P. Holmes; Mario F. Teisl; Brian Roe

2001-01-01

A split-sample design is used to evaluate the convergent validity of three response formats used in conjoint analysis experiments. WC investigate whether recoding rating data to rankings and choose-one formats, and recoding ranking data to choose one. result in structural models and welfare estimates that are statistically indistinguishable from...

How Is Formative Assessment Related to Students' Reading Achievement? Findings from PISA 2009

ERIC Educational Resources Information Center

Li, Hongli

2016-01-01

Drawing on the programme for international student assessment 2009 US data-set, this study examines the relationship between formative assessment and students' reading achievement using a structural equation modelling approach. We find that formative assessment is positively related to students' reading achievement directly and indirectly (through…

Mechanism of the formation of the RecA-ssDNA nucleoprotein filament structure: a coarse-grained approach.

PubMed

Mukherjee, Goutam; Pal, Arumay; Levy, Yaakov

2017-11-21

In prokaryotes, the RecA protein catalyzes the repair and strand exchange of double-stranded DNA. RecA binds to single-stranded DNA (ssDNA) and forms a presynaptic complex in which the protein polymerizes around the ssDNA to form a right-handed helical nucleoprotein filament structure. In the present work, the mechanism for the formation of the RecA-ssDNA filament structure is modeled using coarse-grained molecular dynamics simulations. Information from the X-ray structure was used to model the protein itself but not its interactions; the interactions between the protein and the ssDNA were modeled solely by electrostatic, aromatic, and repulsive energies. For the present study, the monomeric, dimeric, and trimeric units of RecA and 4, 8, and 11 NT-long ssDNA, respectively, were studied. Our results indicate that monomeric RecA is not sufficient for nucleoprotein filament formation; rather, dimeric RecA is the elementary binding unit, with higher multimeric units of RecA facilitating filament formation. Our results reveal that loop region flexibility at the primary binding site of RecA is essential for it to bind the incoming ssDNA, that the aromatic residues present in the loop region play an important role in ssDNA binding, and that ATP may play a role in guiding the ssDNA by changing the electrostatic potential of the RecA protein.

Tubular growth and bead formation in the lyotropic lamellar phase of a lipid.

PubMed

Bhatia, Tripta; Hatwalne, Yashodhan; Madhusudana, N V

2015-07-28

We use fluorescence confocal polarised microscopy (FCPM) to study tubular growth upon hydration of dry DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine) in water and water-glycerol mixtures. We have developed a model to relate the FCPM intensity profiles to the multilamellar structures of the tubules. Insertion of an additional patch inside a tubule produces a beaded structure, while a straight configuration is retained if the growth is on the outside. We use a simple model to suggest that reduction in overall curvature energy drives bead formation.

Theory of structure formation in snowfields motivated by penitentes, suncups, and dirt cones.

PubMed

Betterton, M D

2001-05-01

Penitentes and suncups are structures formed as snow melts, typically high in the mountains. When the snow is dirty, dirt cones and other structures can form instead. Building on previous field observations and experiments, this paper presents a theory of ablation morphologies, and the role of surface dirt in determining the structures formed. The glaciological literature indicates that sunlight, heating from air, and dirt all play a role in the formation of structure on an ablating snow surface. The present paper formulates a minimal model for the formation of ablation morphologies as a function of measurable parameters and considers the linear stability of this model. The dependence of ablation morphologies on weather conditions and initial dirt thickness is studied, focusing on the initial growth of perturbations away from a flat surface. We derive a single-parameter expression for the melting rate as a function of dirt thickness, which agrees well with a set of measurements by Driedger. An interesting result is the prediction of a dirt-induced traveling instability for a range of parameters.

Modeling topology formation during laser ablation

NASA Astrophysics Data System (ADS)

Hodapp, T. W.; Fleming, P. R.

1998-07-01

Micromachining high aspect-ratio structures can be accomplished through ablation of surfaces with high-powered lasers. Industrial manufacturers now use these methods to form complex and regular surfaces at the 10-1000 μm feature size range. Despite its increasingly wide acceptance on the manufacturing floor, the underlying photochemistry of the ablation mechanism, and hence the dynamics of the machining process, is still a question of considerable debate. We have constructed a computer model to investigate and predict the topological formation of ablated structures. Qualitative as well as quantitative agreement with excimer-laser machined polyimide substrates has been demonstrated. This model provides insights into the drilling process for high-aspect-ratio holes.

Large scale surface flow generation in driven suspensions of magnetic microparticles: Experiment, theoretical model and simulations

NASA Astrophysics Data System (ADS)

Belkin, Maxim; Snezhko, Alexey; Aranson, Igor

2007-03-01

Nontrivially ordered dynamic self-assembled snake-like structures are formed in an ensemble of magnetic microparticles suspended over a fluid surface and energized by an external alternating magnetic field. Formation and existence of such structures is always accompanied by flows which form vortices. These large-scale vortices can be very fast and are crucial for snake formation/destruction. We introduce theoretical model based on Ginzburg-Landau equation for parametrically excited surface waves coupled to conservation law for particle density and Navier-Stokes equation for water flows. The developed model successfully describes snake generation, accounts for flows and reproduces most experimental results observed.

Connecting the Cosmic Star Formation Rate with the Local Star Formation

NASA Astrophysics Data System (ADS)

Gribel, Carolina; Miranda, Oswaldo D.; Williams Vilas-Boas, José

2017-11-01

We present a model that unifies the cosmic star formation rate (CSFR), obtained through the hierarchical structure formation scenario, with the (Galactic) local star formation rate (SFR). It is possible to use the SFR to generate a CSFR mapping through the density probability distribution functions commonly used to study the role of turbulence in the star-forming regions of the Galaxy. We obtain a consistent mapping from redshift z˜ 20 up to the present (z = 0). Our results show that the turbulence exhibits a dual character, providing high values for the star formation efficiency (< \\varepsilon > ˜ 0.32) in the redshift interval z˜ 3.5{--}20 and reducing its value to < \\varepsilon > =0.021 at z = 0. The value of the Mach number ({{ M }}{crit}), from which < \\varepsilon > rapidly decreases, is dependent on both the polytropic index (Γ) and the minimum density contrast of the gas. We also derive Larson’s first law associated with the velocity dispersion (< {V}{rms}> ) in the local star formation regions. Our model shows good agreement with Larson’s law in the ˜ 10{--}50 {pc} range, providing typical temperatures {T}0˜ 10{--}80 {{K}} for the gas associated with star formation. As a consequence, dark matter halos of great mass could contain a number of halos of much smaller mass, and be able to form structures similar to globular clusters. Thus, Larson’s law emerges as a result of the very formation of large-scale structures, which in turn would allow the formation of galactic systems, including our Galaxy.

Complex structures from patterned cell sheets

PubMed Central

Misra, M.; Audoly, B.; Shvartsman, S. Y.

2017-01-01

The formation of three-dimensional structures from patterned epithelial sheets plays a key role in tissue morphogenesis. An important class of morphogenetic mechanisms relies on the spatio-temporal control of apical cell contractility, which can result in the localized bending of cell sheets and in-plane cell rearrangements. We have recently proposed a modified vertex model that can be used to systematically explore the connection between the two-dimensional patterns of cell properties and the emerging three-dimensional structures. Here we review the proposed modelling framework and illustrate it through the computational analysis of the vertex model that captures the salient features of the formation of the dorsal appendages during Drosophila oogenesis. This article is part of the themed issue ‘Systems morphodynamics: understanding the development of tissue hardware’. PMID:28348251

CABS-flex: server for fast simulation of protein structure fluctuations

PubMed Central

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-01-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model–based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics—a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions. PMID:23658222

Field-induced assembly of colloidal ellipsoids into well-defined microtubules

PubMed Central

Crassous, Jérôme J.; Mihut, Adriana M.; Wernersson, Erik; Pfleiderer, Patrick; Vermant, Jan; Linse, Per; Schurtenberger, Peter

2014-01-01

Current theoretical attempts to understand the reversible formation of stable microtubules and virus shells are generally based on shape-specific building blocks or monomers, where the local curvature of the resulting structure is explicitly built-in via the monomer geometry. Here we demonstrate that even simple ellipsoidal colloids can reversibly self-assemble into regular tubular structures when subjected to an alternating electric field. Supported by model calculations, we discuss the combined effects of anisotropic shape and field-induced dipolar interactions on the reversible formation of self-assembled structures. Our observations show that the formation of tubular structures through self-assembly requires much less geometrical and interaction specificity than previously thought, and advance our current understanding of the minimal requirements for self-assembly into regular virus-like structures. PMID:25409686

Analysis of the packet formation process in packet-switched networks

NASA Astrophysics Data System (ADS)

Meditch, J. S.

Two new queueing system models for the packet formation process in packet-switched telecommunication networks are developed, and their applications in process stability, performance analysis, and optimization studies are illustrated. The first, an M/M/1 queueing system characterization of the process, is a highly aggregated model which is useful for preliminary studies. The second, a marked extension of an earlier M/G/1 model, permits one to investigate stability, performance characteristics, and design of the packet formation process in terms of the details of processor architecture, and hardware and software implementations with processor structure and as many parameters as desired as variables. The two new models together with the earlier M/G/1 characterization span the spectrum of modeling complexity for the packet formation process from basic to advanced.

Osteointegration of porous absorbable bone substitutes: A systematic review of the literature.

PubMed

Paulo, Maria Júlia Escanhoela; Dos Santos, Mariana Avelino; Cimatti, Bruno; Gava, Nelson Fabrício; Riberto, Marcelo; Engel, Edgard Eduard

2017-07-01

Biomaterials' structural characteristics and the addition of osteoinductors influence the osteointegration capacity of bone substitutes. This study aims to identify the characteristics of porous and resorbable bone substitutes that influence new bone formation. An Internet search for studies reporting new bone formation rates in bone defects filled with porous and resorbable substitutes was performed in duplicate using the PubMed, Web of Science, Scielo, and University of São Paulo Digital Library databases. Metaphyseal or calvarial bone defects 4 to 10 mm in diameter from various animal models were selected. New bone formation rates were collected from the histomorphometry or micro-CT data. The following variables were analyzed: animal model, bone region, defect diameter, follow-up time after implantation, basic substitute material, osteoinductor addition, pore size and porosity. Of 3,266 initially identified articles, 15 articles describing 32 experimental groups met the inclusion criteria. There were no differences between the groups in the experimental model characteristics, except for the follow-up time, which showed a very weak to moderate correlation with the rate of new bone formation. In terms of the biomaterial and structural characteristics, only porosity showed a significant influence on the rate of new bone formation. Higher porosity is related to higher new bone formation rates. The influence of other characteristics could not be identified, possibly due to the large variety of experimental models and methodologies used to estimate new bone formation rates. We suggest the inclusion of standard control groups in future experimental studies to compare biomaterials.

Self-assembly of metal nanostructures on binary alloy surfaces

PubMed Central

Duguet, T.; Han, Yong; Yuen, Chad; Jing, Dapeng; Ünal, Barış; Evans, J. W.; Thiel, P. A.

2011-01-01

Deposition of metals on binary alloy surfaces offers new possibilities for guiding the formation of functional metal nanostructures. This idea is explored with scanning tunneling microscopy studies and atomistic-level analysis and modeling of nonequilibrium island formation. For Au/NiAl(110), complex monolayer structures are found and compared with the simple fcc(110) bilayer structure recently observed for Ag/NiAl(110). We also consider a more complex codeposition system, (Ni + Al)/NiAl(110), which offers the opportunity for fundamental studies of self-growth of alloys including deviations for equilibrium ordering. A general multisite lattice-gas model framework enables analysis of structure selection and morphological evolution in these systems. PMID:21097706

Modeling DNA bubble formation at the atomic scale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beleva, V; Rasmussen, K. O.; Garcia, A. E.

We describe the fluctuations of double stranded DNA molecules using a minimalist Go model over a wide range of temperatures. Minimalist models allow us to describe, at the atomic level, the opening and formation of bubbles in DNA double helices. This model includes all the geometrical constraints in helix melting imposed by the 3D structure of the molecule. The DNA forms melted bubbles within double helices. These bubbles form and break as a function of time. The equilibrium average number of broken base pairs shows a sharp change as a function of T. We observe a temperature profile of sequencemore » dependent bubble formation similar to those measured by Zeng et al. Long nuclei acid molecules melt partially through the formations of bubbles. It is known that CG rich sequences melt at higher temperatures than AT rich sequences. The melting temperature, however, is not solely determined by the CG content, but by the sequence through base stacking and solvent interactions. Recently, models that incorporate the sequence and nonlinear dynamics of DNA double strands have shown that DNA exhibits a very rich dynamics. Recent extensions of the Bishop-Peyrard model show that fluctuations in the DNA structure lead to opening in localized regions, and that these regions in the DNA are associated with transcription initiation sites. 1D and 2D models of DNA may contain enough information about stacking and base pairing interactions, but lack the coupling between twisting, bending and base pair opening imposed by the double helical structure of DNA that all atom models easily describe. However, the complexity of the energy function used in all atom simulations (including solvent, ions, etc) does not allow for the description of DNA folding/unfolding events that occur in the microsecond time scale.« less

Hydrodynamical Aspects of the Formation of Spiral-Vortical Structures in Rotating Gaseous Disks

NASA Astrophysics Data System (ADS)

Elizarova, T. G.; Zlotnik, A. A.; Istomina, M. A.

2018-01-01

This paper is dedicated to numerical simulations of spiral-vortical structures in rotating gaseous disks using a simple model based on two-dimensional, non-stationary, barotropic Euler equations with a body force. The results suggest the possibility of a purely hydrodynamical basis for the formation and evolution of such structures. New, axially symmetric, stationary solutions of these equations are derived that modify known approximate solutions. These solutions with added small perturbations are used as initial data in the non-stationary problem, whose solution demonstrates the formation of density arms with bifurcation. The associated redistribution of angular momentum is analyzed. The correctness of laboratory experiments using shallow water to describe the formation of large-scale vortical structures in thin gaseous disks is confirmed. The computations are based on a special quasi-gas-dynamical regularization of the Euler equations in polar coordinates.

Imprints of dark energy on cosmic structure formation - I. Realistic quintessence models and the non-linear matter power spectrum

NASA Astrophysics Data System (ADS)

Alimi, J.-M.; Füzfa, A.; Boucher, V.; Rasera, Y.; Courtin, J.; Corasaniti, P.-S.

2010-01-01

Quintessence has been proposed to account for dark energy (DE) in the Universe. This component causes a typical modification of the background cosmic expansion, which, in addition to its clustering properties, can leave a potentially distinctive signature on large-scale structures. Many previous studies have investigated this topic, particularly in relation to the non-linear regime of structure formation. However, no careful pre-selection of viable quintessence models with high precision cosmological data was performed. Here we show that this has led to a misinterpretation (and underestimation) of the imprint of quintessence on the distribution of large-scale structures. To this purpose, we perform a likelihood analysis of the combined Supernova Ia UNION data set and Wilkinson Microwave Anisotropy Probe 5-yr data to identify realistic quintessence models. These are specified by different model parameter values, but still statistically indistinguishable from the vanilla Λ cold dark matter (ΛCDM). Differences are especially manifest in the predicted amplitude and shape of the linear matter power spectrum though these remain within the uncertainties of the Sloan Digital Sky Survey data. We use these models as a benchmark for studying the clustering properties of dark matter haloes by performing a series of high-resolution N-body simulations. In this first paper, we specifically focus on the non-linear matter power spectrum. We find that realistic quintessence models allow for relevant differences of the dark matter distribution with respect to the ΛCDM scenario well into the non-linear regime, with deviations of up to 40 per cent in the non-linear power spectrum. Such differences are shown to depend on the nature of DE, as well as the scale and epoch considered. At small scales (k ~ 1-5hMpc-1, depending on the redshift), the structure formation process is about 20 per cent more efficient than in ΛCDM. We show that these imprints are a specific record of the cosmic structure formation history in DE cosmologies and therefore cannot be accounted for in standard fitting functions of the non-linear matter power spectrum.

Formation and stability of twisted ribbons in mixtures of rod-like fd-virus and non-adsorbing polymer

NASA Astrophysics Data System (ADS)

Dogic, Z.; Didonna, B.; Bryning, M.; Lubensky, T. C.; Yodh, A. G.; Janmey, P. A.

2003-03-01

We are investigating the behavior of mixtures of monodisperse fd-virus rods and non-adsorbing polymer. We observe the formation of isolated smectic disks. The single smectic disk is of a monolayer of aligned rods while its thickness equal to the length of a single rod. As disks coalesce they undergo shape transformations from flat structures to elongated twisted ribbons. A theoretical model is formulated wherein the chirality of the molecule favors the formation of the elongated ribbon structure while the line tension favors formation of untwisted disks. To check the validity of the theoretical model line tension and twist constants are experimentally measured. The line tension is deduced from thermal fluctuations of the interface. The twist constant is determined by unwinding the twisted ribbons using optical tweezers. This work is partially supported by NSF grants DMR-0203378, the PENN MRSEC, DMR-0079909, and NASA grant NAG8-2172.

Structural Equation Modeling (SEM) for Satisfaction and Dissatisfaction Ratings; Multiple Group Invariance Analysis across Scales with Different Response Format

ERIC Educational Resources Information Center

Mazaheri, Mehrdad; Theuns, Peter

2009-01-01

The current study evaluates three hypothesized models on subjective well-being, comprising life domain ratings (LDR), overall satisfaction with life (OSWL), and overall dissatisfaction with life (ODWL), using structural equation modeling (SEM). A sample of 1,310 volunteering students, randomly assigned to six conditions, rated their overall life…

Black Hole Mergers as Probes of Structure Formation

NASA Technical Reports Server (NTRS)

Alicea-Munoz, E.; Miller, M. Coleman

2008-01-01

Intense structure formation and reionization occur at high redshift, yet there is currently little observational information about this very important epoch. Observations of gravitational waves from massive black hole (MBH) mergers can provide us with important clues about the formation of structures in the early universe. Past efforts have been limited to calculating merger rates using different models in which many assumptions are made about the specific values of physical parameters of the mergers, resulting in merger rate estimates that span a very wide range (0.1 - 104 mergers/year). Here we develop a semi-analytical, phenomenological model of MBH mergers that includes plausible combinations of several physical parameters, which we then turn around to determine how well observations with the Laser Interferometer Space Antenna (LISA) will be able to enhance our understanding of the universe during the critical z 5 - 30 structure formation era. We do this by generating synthetic LISA observable data (total BH mass, BH mass ratio, redshift, merger rates), which are then analyzed using a Markov Chain Monte Carlo method. This allows us to constrain the physical parameters of the mergers. We find that our methodology works well at estimating merger parameters, consistently giving results within 1- of the input parameter values. We also discover that the number of merger events is a key discriminant among models. This helps our method be robust against observational uncertainties. Our approach, which at this stage constitutes a proof of principle, can be readily extended to physical models and to more general problems in cosmology and gravitational wave astrophysics.

Fire Whirls

NASA Astrophysics Data System (ADS)

Tohidi, Ali; Gollner, Michael J.; Xiao, Huahua

2018-01-01

Fire whirls present a powerful intensification of combustion, long studied in the fire research community because of the dangers they present during large urban and wildland fires. However, their destructive power has hidden many features of their formation, growth, and propagation. Therefore, most of what is known about fire whirls comes from scale modeling experiments in the laboratory. Both the methods of formation, which are dominated by wind and geometry, and the inner structure of the whirl, including velocity and temperature fields, have been studied at this scale. Quasi-steady fire whirls directly over a fuel source form the bulk of current experimental knowledge, although many other cases exist in nature. The structure of fire whirls has yet to be reliably measured at large scales; however, scaling laws have been relatively successful in modeling the conditions for formation from small to large scales. This review surveys the state of knowledge concerning the fluid dynamics of fire whirls, including the conditions for their formation, their structure, and the mechanisms that control their unique state. We highlight recent discoveries and survey potential avenues for future research, including using the properties of fire whirls for efficient remediation and energy generation.

QSPR for predicting chloroform formation in drinking water disinfection.

PubMed

Luilo, G B; Cabaniss, S E

2011-01-01

Chlorination is the most widely used technique for water disinfection, but may lead to the formation of chloroform (trichloromethane; TCM) and other by-products. This article reports the first quantitative structure-property relationship (QSPR) for predicting the formation of TCM in chlorinated drinking water. Model compounds (n = 117) drawn from 10 literature sources were divided into training data (n = 90, analysed by five-way leave-many-out internal cross-validation) and external validation data (n = 27). QSPR internal cross-validation had Q² = 0.94 and root mean square error (RMSE) of 0.09 moles TCM per mole compound, consistent with external validation Q2 of 0.94 and RMSE of 0.08 moles TCM per mole compound, and met criteria for high predictive power and robustness. In contrast, log TCM QSPR performed poorly and did not meet the criteria for predictive power. The QSPR predictions were consistent with experimental values for TCM formation from tannic acid and for model fulvic acid structures. The descriptors used are consistent with a relatively small number of important TCM precursor structures based upon 1,3-dicarbonyls or 1,3-diphenols.

Evolution of atomic structure during nanoparticle formation

DOE PAGES

Tyrsted, Christoffer; Lock, Nina; Jensen, Kirsten M. Ø.; ...

2014-04-14

Understanding the mechanism of nanoparticle formation during synthesis is a key prerequisite for the rational design and engineering of desirable materials properties, yet remains elusive due to the difficulty of studying structures at the nanoscale under real conditions. Here, the first comprehensive structural description of the formation of a nanoparticle, yttria-stabilized zirconia (YSZ), all the way from its ionic constituents in solution to the final crystal, is presented. The transformation is a complicated multi-step sequence of atomic reorganizations as the material follows the reaction pathway towards the equilibrium product. Prior to nanoparticle nucleation, reagents reorganize into polymeric species whose structuremore » is incompatible with the final product. Instead of direct nucleation of clusters into the final product lattice, a highly disordered intermediate precipitate forms with a local bonding environment similar to the product yet lacking the correct topology. During maturation, bond reforming occurs by nucleation and growth of distinct domains within the amorphous intermediary. The present study moves beyond kinetic modeling by providing detailed real-time structural insight, and it is demonstrated that YSZ nanoparticle formation and growth is a more complex chemical process than accounted for in conventional models. This level of mechanistic understanding of the nanoparticle formation is the first step towards more rational control over nanoparticle synthesis through control of both solution precursors and reaction intermediaries.« less

Collisional and dynamical processes in moon and planet formation

NASA Technical Reports Server (NTRS)

Chapman, C. R.; Davis, D. R.; Weidenschilling, S. J.; Hartmann, W. K.; Spaute, D.

1987-01-01

Research on a variety of dynamical processes relevant to the formation of planets, satellites and ring systems is discussed. The main focus is on studies of accretionary formation of early protoplanets using a numerical model, structures and evolution of ring systems and individual bodies within planetary rings, and theories of lunar origin.

Model of carbon nanofiber internal structure formation and instability of catalytic growth interface

NASA Astrophysics Data System (ADS)

Merkulov, I. A.; Merkulov, V. I.; Melechko, A. V.; Klein, K. L.; Lowndes, D. H.; Simpson, M. L.

2007-07-01

It is well known that the internal structure determines the properties of carbon nanotubes and carbon nanofibers. However, a fundamental understanding of the processes that drive structure formation is missing, hindering the development of controlled synthesis strategies. Here we use theoretical calculations to explore the time evolution of the shape of the interface between the catalyst nanoparticle and its associated graphitic nanofiber at the initial stages of growth. This phenomenological description of the behavior of the catalyst nanoparticle-graphite interface constructed with model parameters provides new understanding of the mechanisms that control the internal structure of carbon nanofibers. We show that if the magnitude of the interface curvature exceeds a critical value κcrit , the interface loses stability and a cavity forms in the center of the nanofiber.

Nonlinear Shell Modeling of Thin Membranes with Emphasis on Structural Wrinkling

NASA Technical Reports Server (NTRS)

Tessler, Alexander; Sleight, David W.; Wang, John T.

2003-01-01

Thin solar sail membranes of very large span are being envisioned for near-term space missions. One major design issue that is inherent to these very flexible structures is the formation of wrinkling patterns. Structural wrinkles may deteriorate a solar sail's performance and, in certain cases, structural integrity. In this paper, a geometrically nonlinear, updated Lagrangian shell formulation is employed using the ABAQUS finite element code to simulate the formation of wrinkled deformations in thin-film membranes. The restrictive assumptions of true membranes, i.e. Tension Field theory (TF), are not invoked. Two effective modeling strategies are introduced to facilitate convergent solutions of wrinkled equilibrium states. Several numerical studies are carried out, and the results are compared with recent experimental data. Good agreement is observed between the numerical simulations and experimental data.

A new method of evaluating tight gas sands pore structure from nuclear magnetic resonance (NMR) logs

NASA Astrophysics Data System (ADS)

Xiao, Liang; Mao, Zhi-qiang; Xie, Xiu-hong

2016-04-01

Tight gas sands always display such characteristics of ultra-low porosity, permeability, high irreducible water, low resistivity contrast, complicated pore structure and strong heterogeneity, these make that the conventional methods are invalid. Many effective gas bearing formations are considered as dry zones or water saturated layers, and cannot be identified and exploited. To improve tight gas sands evaluation, the best method is quantitative characterizing rock pore structure. The mercury injection capillary pressure (MICP) curves are advantageous in predicting formation pore structure. However, the MICP experimental measurements are limited due to the environment and economy factors, this leads formation pore structure cannot be consecutively evaluated. Nuclear magnetic resonance (NMR) logs are considered to be promising in evaluating rock pore structure. Generally, to consecutively quantitatively evaluate tight gas sands pore structure, the best method is constructing pseudo Pc curves from NMR logs. In this paper, based on the analysis of lab experimental results for 20 core samples, which were drilled from tight gas sandstone reservoirs of Sichuan basin, and simultaneously applied for lab MICP and NMR measurements, the relationships of piecewise power function between nuclear magnetic resonance (NMR) transverse relaxation T2 time and pore-throat radius Rc are established. A novel method, which is used to transform NMR reverse cumulative curve as pseudo capillary pressure (Pc) curve is proposed, and the corresponding model is established based on formation classification. By using this model, formation pseudo Pc curves can be consecutively synthesized. The pore throat radius distribution, and pore structure evaluation parameters, such as the average pore throat radius (Rm), the threshold pressure (Pd), the maximum pore throat radius (Rmax) and so on, can also be precisely extracted. After this method is extended into field applications, several tight gas sandstone reservoirs are processed, and the predicted results are compared with core derived results. Good consistency between evaluated results with core derived results illustrates the dependability of the proposed method. Comparing with the previous methods, this presented model is much more theoretical, and the applicability is much improved. Combining with the evaluated results, our target tight gas sands are well evaluated, and many potential gas-bearing layers are effectively identified.

a Fractal Permeability Model Coupling Boundary-Layer Effect for Tight Oil Reservoirs

NASA Astrophysics Data System (ADS)

Wang, Fuyong; Liu, Zhichao; Jiao, Liang; Wang, Congle; Guo, Hu

A fractal permeability model coupling non-flowing boundary-layer effect for tight oil reservoirs was proposed. Firstly, pore structures of tight formations were characterized with fractal theory. Then, with the empirical equation of boundary-layer thickness, Hagen-Poiseuille equation and fractal theory, a fractal torturous capillary tube model coupled with boundary-layer effect was developed, and verified with experimental data. Finally, the parameters influencing effective liquid permeability were quantitatively investigated. The research results show that effective liquid permeability of tight formations is not only decided by pore structures, but also affected by boundary-layer distributions, and effective liquid permeability is the function of fluid type, fluid viscosity, pressure gradient, fractal dimension, tortuosity fractal dimension, minimum pore radius and maximum pore radius. For the tight formations dominated with nanoscale pores, boundary-layer effect can significantly reduce effective liquid permeability, especially under low pressure gradient.

Effects of potentization in aqueous solutions.

PubMed

Schulte, J

1999-10-01

Over the past two decades, research into structure formation and structure conservation in water has created a significant interest among the homeopathy research community. The formation of sustained static and dynamic structures in aqueous solutions is thought to be synonymous with the possible storage of information in associated liquids. Prominent models and experiments considering this possibility are presented in this paper, and some of their subtleties, which were not given much room in the respective original publications, will be elucidated in more detail here.

Large scale structure formation of the normal branch in the DGP brane world model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Yong-Seon

2008-06-15

In this paper, we study the large scale structure formation of the normal branch in the DGP model (Dvail, Gabadadze, and Porrati brane world model) by applying the scaling method developed by Sawicki, Song, and Hu for solving the coupled perturbed equations of motion of on-brane and off-brane. There is a detectable departure of perturbed gravitational potential from the cold dark matter model with vacuum energy even at the minimal deviation of the effective equation of state w{sub eff} below -1. The modified perturbed gravitational potential weakens the integrated Sachs-Wolfe effect which is strengthened in the self-accelerating branch DGP model.more » Additionally, we discuss the validity of the scaling solution in the de Sitter limit at late times.« less

Probing the mechanism of insulin fibril formation with insulin mutants.

PubMed

Nielsen, L; Frokjaer, S; Brange, J; Uversky, V N; Fink, A L

2001-07-27

The molecular basis of insulin fibril formation was investigated by studying the structural properties and kinetics of fibril formation of 20 different human insulin mutants at both low pH (conditions favoring monomer/dimer) and at pH 7.4 (conditions favoring tetramer/hexamer). Small-angle X-ray scattering showed insulin to be monomeric in 20% acetic acid, 0.1 M NaCl, pH 2. The secondary structure of the mutants was assessed using far-UV circular dichroism, and the tertiary structure was determined using near-UV circular dichroism, quenching of intrinsic fluorescence by acrylamide and interactions with the hydrophobic probe 1-anilino-8-naphthalene-sulfonic acid (ANS). The kinetics of fibril formation were monitored with the fluorescent dye, Thioflavin T. The results indicate that the monomer is the state from which fibrils arise, thus under some conditions dissociation of hexamers may be rate limiting or partially rate limiting. The insulin mutants were found to retain substantial nativelike secondary and tertiary structure under all conditions studied. The results suggest that fibril formation of the insulin mutants is controlled by specific molecular interactions that are sensitive to variations in the primary structure. The observed effects of several mutations on the rate of fibril formation are inconsistent with a previously suggested model for fibrillation [Brange, J., Whittingham, J., Edwards, D., Youshang, Z., Wollmer, A., Brandenburg, D., Dodson, G., and Finch, J. (1997) Curr. Sci. 72, 470-476]. Two surfaces on the insulin monomer are identified as potential interacting sites in insulin fibrils, one consisting of the residues B10, B16, and B17 and the other consisting of at least the residues A8 and B25. The marked increase in the lag time for fibril formation with mutations to more polar residues, as well as mutations to charged residues, demonstrates the importance of both hydrophobic and electrostatic interactions in the initial stages of fibrillation. A model for insulin fibril formation is proposed in which the formation of a partially folded intermediate is the precursor for associated species on the pathway to fibril formation.

The formation of galaxies

NASA Technical Reports Server (NTRS)

Efstathiou, G.; Silk, J.

1983-01-01

Current models of galaxy formation are examined in a review of recent observational and theoretical studies. Observational data on elliptical galaxies, disk galaxies, luminosity functions, clustering, and angular fluctuations in the cosmic microwave background are summarized. Theoretical aspects discussed include the origin and early evolution of small fluctuations, matter and radiation fluctuations, the formation of large-scale structure, dissipationless galaxy formation, galaxy mergers, dissipational galaxy formation, and the implications of particle physics (GUTs, massive neutrinos, and gravitinos) for cosmology.

Archetype-based conversion of EHR content models: pilot experience with a regional EHR system.

PubMed

Chen, Rong; Klein, Gunnar O; Sundvall, Erik; Karlsson, Daniel; Ahlfeldt, Hans

2009-07-01

Exchange of Electronic Health Record (EHR) data between systems from different suppliers is a major challenge. EHR communication based on archetype methodology has been developed by openEHR and CEN/ISO. The experience of using archetypes in deployed EHR systems is quite limited today. Currently deployed EHR systems with large user bases have their own proprietary way of representing clinical content using various models. This study was designed to investigate the feasibility of representing EHR content models from a regional EHR system as openEHR archetypes and inversely to convert archetypes to the proprietary format. The openEHR EHR Reference Model (RM) and Archetype Model (AM) specifications were used. The template model of the Cambio COSMIC, a regional EHR product from Sweden, was analyzed and compared to the openEHR RM and AM. This study was focused on the convertibility of the EHR semantic models. A semantic mapping between the openEHR RM/AM and the COSMIC template model was produced and used as the basis for developing prototype software that performs automated bi-directional conversion between openEHR archetypes and COSMIC templates. Automated bi-directional conversion between openEHR archetype format and COSMIC template format has been achieved. Several archetypes from the openEHR Clinical Knowledge Repository have been imported into COSMIC, preserving most of the structural and terminology related constraints. COSMIC templates from a large regional installation were successfully converted into the openEHR archetype format. The conversion from the COSMIC templates into archetype format preserves nearly all structural and semantic definitions of the original content models. A strategy of gradually adding archetype support to legacy EHR systems was formulated in order to allow sharing of clinical content models defined using different formats. The openEHR RM and AM are expressive enough to represent the existing clinical content models from the template based EHR system tested and legacy content models can automatically be converted to archetype format for sharing of knowledge. With some limitations, internationally available archetypes could be converted to the legacy EHR models. Archetype support can be added to legacy EHR systems in an incremental way allowing a migration path to interoperability based on standards.

Multipeak low-temperature behavior of specific heat capacity in frustrated magnetic systems: An exact theoretical analysis

NASA Astrophysics Data System (ADS)

Jurčišinová, E.; Jurčišin, M.

2018-05-01

We investigate in detail the process of formation of the multipeak low-temperature structure in the behavior of the specific heat capacity in frustrated magnetic systems in the framework of the exactly solvable antiferromagnetic spin-1 /2 Ising model with the multisite interaction in the presence of the external magnetic field on the kagome-like Husimi lattice. The behavior of the entropy of the model is studied and exact values of the residual entropies of all ground states are found. It is shown that the multipeak structure in the behavior of the specific heat capacity is related to the formation of the multilevel hierarchical ordering in the system of all ground states of the model. Direct relation between the maximal number of peaks in the specific heat capacity behavior and the number of independent interactions in studied frustrated magnetic system is identified. The mechanism of the formation of the multipeak structure in the specific heat capacity is described and studied in detail, and it is generalized to frustrated magnetic systems with arbitrary numbers of independent interactions.

Oncogenic Mutations Differentially Affect Bax Monomer, Dimer, and Oligomeric Pore Formation in the Membrane.

PubMed

Zhang, Mingzhen; Zheng, Jie; Nussinov, Ruth; Ma, Buyong

2016-09-15

Dysfunction of Bax, a pro-apoptotic regulator of cellular metabolism is implicated in neurodegenerative diseases and cancer. We have constructed the first atomistic models of the Bax oligomeric pore consisting with experimental residue-residue distances. The models are stable, capturing well double electron-electron resonance (DEER) spectroscopy measurements and provide structural details in line with the DEER data. Comparison with the latest experimental results revealed that our models agree well with both Bax and Bak pores, pointed to a converged structural arrangement for Bax and Bak pore formation. Using multi-scale molecular dynamics simulations, we probed mutational effects on Bax transformation from monomer → dimer → membrane pore formation at atomic resolution. We observe that two cancer-related mutations, G40E and S118I, allosterically destabilize the monomer and stabilize an off-pathway swapped dimer, preventing productive pore formation. This observation suggests a mechanism whereby the mutations may work mainly by over-stabilizing the monomer → dimer transformation toward an unproductive off-pathway swapped-dimer state. Our observations point to misfolded Bax states, shedding light on the molecular mechanism of Bax mutation-elicited cancer. Most importantly, the structure of the Bax pore facilitates future study of releases cytochrome C in atomic detail.

Oncogenic Mutations Differentially Affect Bax Monomer, Dimer, and Oligomeric Pore Formation in the Membrane

NASA Astrophysics Data System (ADS)

Zhang, Mingzhen; Zheng, Jie; Nussinov, Ruth; Ma, Buyong

2016-09-01

Dysfunction of Bax, a pro-apoptotic regulator of cellular metabolism is implicated in neurodegenerative diseases and cancer. We have constructed the first atomistic models of the Bax oligomeric pore consisting with experimental residue-residue distances. The models are stable, capturing well double electron-electron resonance (DEER) spectroscopy measurements and provide structural details in line with the DEER data. Comparison with the latest experimental results revealed that our models agree well with both Bax and Bak pores, pointed to a converged structural arrangement for Bax and Bak pore formation. Using multi-scale molecular dynamics simulations, we probed mutational effects on Bax transformation from monomer → dimer → membrane pore formation at atomic resolution. We observe that two cancer-related mutations, G40E and S118I, allosterically destabilize the monomer and stabilize an off-pathway swapped dimer, preventing productive pore formation. This observation suggests a mechanism whereby the mutations may work mainly by over-stabilizing the monomer → dimer transformation toward an unproductive off-pathway swapped-dimer state. Our observations point to misfolded Bax states, shedding light on the molecular mechanism of Bax mutation-elicited cancer. Most importantly, the structure of the Bax pore facilitates future study of releases cytochrome C in atomic detail.

Model for dynamic self-assembled magnetic surface structures

NASA Astrophysics Data System (ADS)

Belkin, M.; Glatz, A.; Snezhko, A.; Aranson, I. S.

2010-07-01

We propose a first-principles model for the dynamic self-assembly of magnetic structures at a water-air interface reported in earlier experiments. The model is based on the Navier-Stokes equation for liquids in shallow water approximation coupled to Newton equations for interacting magnetic particles suspended at a water-air interface. The model reproduces most of the observed phenomenology, including spontaneous formation of magnetic snakelike structures, generation of large-scale vortex flows, complex ferromagnetic-antiferromagnetic ordering of the snake, and self-propulsion of bead-snake hybrids.

Investigating Hydrophilic Pores in Model Lipid Bilayers using Molecular Simulations: Correlating Bilayer Properties with Pore Formation Thermodynamics

PubMed Central

Hu, Yuan; Sinha, Sudipta Kumar

2015-01-01

Cell-penetrating and antimicrobial peptides show remarkable ability to translocate across physiological membranes. Along with factors such as electric potential induced-perturbations of membrane structure and surface tension effects, experiments invoke pore-like membrane configurations during the solute transfer process into vesicles and cells. The initiation and formation of pores are associated with a non-trivial free energy cost, thus necessitating consideration of the factors associated with pore formation and attendant free energetics. Due to experimental and modeling challenges related to the long timescales of the translocation process, we use umbrella-sampling molecular dynamics simulations with a lipid-density based order parameter to investigate membrane pore-formation free energy employing Martini coarse-grained models. We investigate structure and thermodynamic features of the pore in 18 lipids spanning a range of head-groups, charge states, acyl chain lengths and saturation. We probe the dependence of pore-formation barriers on area per lipid, lipid bilayer thickness, membrane bending rigidities in three different lipid classes. The pore formation free energy in pure bilayers and peptide translocating scenarios are significantly coupled with bilayer thickness. Thicker bilayers require more reversible work to create pores. Pore formation free energy is higher in peptide-lipid systems relative to the peptide-free lipid systems due to penalties to maintain solvation of charged hydrophilic solutes within the membrane environment. PMID:25614183

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2015-06-23

Cell-penetrating and antimicrobial peptides show a remarkable ability to translocate across physiological membranes. Along with factors such as electric-potential-induced perturbations of membrane structure and surface tension effects, experiments invoke porelike membrane configurations during the solute transfer process into vesicles and cells. The initiation and formation of pores are associated with a nontrivial free-energy cost, thus necessitating a consideration of the factors associated with pore formation and the attendant free energies. Because of experimental and modeling challenges related to the long time scales of the translocation process, we use umbrella sampling molecular dynamics simulations with a lipid-density-based order parameter to investigate membrane-pore-formation free energy employing Martini coarse-grained models. We investigate structure and thermodynamic features of the pore in 18 lipids spanning a range of headgroups, charge states, acyl chain lengths, and saturation. We probe the dependence of pore-formation barriers on the area per lipid, lipid bilayer thickness, and membrane bending rigidities in three different lipid classes. The pore-formation free energy in pure bilayers and peptide translocating scenarios are significantly coupled with bilayer thickness. Thicker bilayers require more reversible work to create pores. The pore-formation free energy is higher in peptide-lipid systems than in peptide-free lipid systems due to penalties to maintain the solvation of charged hydrophilic solutes within the membrane environment.

Research progress in formation mechanism of anodizing aluminum oxide

NASA Astrophysics Data System (ADS)

Lv, Yudong

2017-12-01

The self-ordering porous anodizing aluminum oxide (AAO) has attracted much attention because of its potential value of application. Valve metals (Al, Ti, Zr etc.) anodic studies have been conducted for more than 80 years, but the mechanism of the formation of hexagonal prismatic cell structure has so far been different. In this paper, the research results of AAO film formation mechanism are reviewed, and the growth models of several AAO films are summarized, including the field-assisted dissolution (FAD), the viscous flow model, the critical current density effect model, the bulk expansion stress model and the steady-state pore growth model and so on. It analyzed the principle of each model and its rationality. This paper will be of great help to reveal the nature of pore formation and self-ordering, and with the hope that through the study of AAO film formation mechanism, the specific effects of various oxidation parameters on AAO film morphology can be obtained.

Detailed modeling analysis for soot formation and radiation in microgravity gas jet diffusion flames

NASA Technical Reports Server (NTRS)

Ku, Jerry C.; Tong, LI; Greenberg, Paul S.

1995-01-01

Radiation heat transfer in combustion systems has been receiving increasing interest. In the case of hydrocarbon fuels, a significant portion of the radiation comes from soot particles, justifying the need for detailed soot formation model and radiation transfer calculations. For laminar gas jet diffusion flames, results from this project (4/1/91 8/22/95) and another NASA study show that flame shape, soot concentration, and radiation heat fluxes are substantially different under microgravity conditions. Our emphasis is on including detailed soot transport models and a detailed solution for radiation heat transfer, and on coupling them with the flame structure calculations. In this paper, we will discuss the following three specific areas: (1) Comparing two existing soot formation models, and identifying possible improvements; (2) A simple yet reasonably accurate approach to calculating total radiative properties and/or fluxes over the spectral range; and (3) Investigating the convergence of iterations between the flame structure solver and the radiation heat transfer solver.

Simple mechanisms of early life - simulation model on the origin of semi-cells.

PubMed

Klein, Adrian; Bock, Martin; Alt, Wolfgang

2017-01-01

The development of first cellular structures played an important role in the early evolution of life. Early evolution of life probably took place on a molecular level in a reactive environment. The iron-sulfur theory postulates the formation of cell-like structures on catalytic surfaces. Experiments show that H 2 S together with FeS and other metallic centers drive auto-catalytic surface reactions, in which organic molecules such as pyruvic and amino acids occur. It is questionable which mechanisms are needed to form cell-like structures under these conditions. To address this question, we implemented a model system featuring the fundamentals of molecular dynamics: heat, attraction, repulsion and formation of covalent bonds. Our basic model exhibits a series of essential processes: self-organization of lipid micelles and bilayers, formation of fluid filled cavities, flux of molecules along membranes, transport of energized groups towards sinks and whole colonies of cell-like structures on a larger scale. The results demonstrate that only a few features are sufficient for discovering hitherto non described phenomena of self-assembly and dynamics of cell-like structures as candidates for early evolving proto-cells. Significance statement The quest for a possible origin of life continues to be one of the most fascinating problems in biology. In one theoretical scenario, early life originated from a solution of reactive chemicals in the ancient deep sea, similar to conditions as to be found in thermal vents. Experiments have shown that a variety of organic molecules, the building blocks of life, form under these conditions. Based on such experiments, the iron-sulfur theory postulates the growth of cell-like structures at certain catalytic surfaces. For an explanation and proof of such a process we have developed a computer model simulating molecular assembly of lipid bilayers and formation of semi-cell cavities. The results demonstrate the possibility of cell-like self-organization under appropriate physico-chemical conditions. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

THE VERTICAL X-SHAPED STRUCTURE IN THE MILKY WAY: EVIDENCE FROM A SIMPLE BOXY BULGE MODEL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Zhaoyu; Shen Juntai, E-mail: jshen@shao.ac.cn

2012-09-20

A vertical X-shaped structure in the Galactic bulge was recently reported. Here, we present evidence of a similar X-shaped structure in the Shen et al. 2010 bar/boxy bulge model that simultaneously matches the stellar kinematics successfully. The X-shaped structure is found in the central region of our bar/boxy bulge model and is qualitatively consistent with the observed one in many aspects. End-to-end separations of the X-shaped structure in the radial and vertical directions are roughly 3 kpc and 1.8 kpc, respectively. The X-shaped structure contains about 7% of light in the boxy bulge region, but it is significant enough tomore » be identified in observations. An X-shaped structure naturally arises in the formation of bar/boxy bulges and is mainly associated with orbits trapped around the vertically extended x{sub 1} family. Like the bar in our model, the X-shaped structure tilts away from the Sun-Galactic center line by 20 Degree-Sign . The X-shaped structure becomes increasingly symmetric about the disk plane, so the observed symmetry may indicate that it formed at least a few billion years ago. The existence of the vertical X-shaped structure suggests that the formation of the Milky Way bulge is shaped mainly by internal disk dynamical instabilities.« less

Interpretational confounding is due to misspecification, not to type of indicator: comment on Howell, Breivik, and Wilcox (2007).

PubMed

Bollen, Kenneth A

2007-06-01

R. D. Howell, E. Breivik, and J. B. Wilcox (2007) have argued that causal (formative) indicators are inherently subject to interpretational confounding. That is, they have argued that using causal (formative) indicators leads the empirical meaning of a latent variable to be other than that assigned to it by a researcher. Their critique of causal (formative) indicators rests on several claims: (a) A latent variable exists apart from the model when there are effect (reflective) indicators but not when there are causal (formative) indicators, (b) causal (formative) indicators need not have the same consequences, (c) causal (formative) indicators are inherently subject to interpretational confounding, and (d) a researcher cannot detect interpretational confounding when using causal (formative) indicators. This article shows that each claim is false. Rather, interpretational confounding is more a problem of structural misspecification of a model combined with an underidentified model that leaves these misspecifications undetected. Interpretational confounding does not occur if the model is correctly specified whether a researcher has causal (formative) or effect (reflective) indicators. It is the validity of a model not the type of indicator that determines the potential for interpretational confounding. Copyright 2007 APA, all rights reserved.

Resurrecting hot dark matter - Large-scale structure from cosmic strings and massive neutrinos

NASA Technical Reports Server (NTRS)

Scherrer, Robert J.

1988-01-01

These are the results of a numerical simulation of the formation of large-scale structure from cosmic-string loops in a universe dominated by massive neutrinos (hot dark matter). This model has several desirable features. The final matter distribution contains isolated density peaks embedded in a smooth background, producing a natural bias in the distribution of luminous matter. Because baryons can accrete onto the cosmic strings before the neutrinos, the galaxies will have baryon cores and dark neutrino halos. Galaxy formation in this model begins much earlier than in random-phase models. On large scales the distribution of clustered matter visually resembles the CfA survey, with large voids and filaments.

Visualization and dissemination of global crustal models on virtual globes

NASA Astrophysics Data System (ADS)

Zhu, Liang-feng; Pan, Xin; Sun, Jian-zhong

2016-05-01

Global crustal models, such as CRUST 5.1 and its descendants, are very useful in a broad range of geoscience applications. The current method for representing the existing global crustal models relies heavily on dedicated computer programs to read and work with those models. Therefore, it is not suited to visualize and disseminate global crustal information to non-geological users. This shortcoming is becoming obvious as more and more people from both academic and non-academic institutions are interested in understanding the structure and composition of the crust. There is a pressing need to provide a modern, universal and user-friendly method to represent and visualize the existing global crustal models. In this paper, we present a systematic framework to easily visualize and disseminate the global crustal structure on virtual globes. Based on crustal information exported from the existing global crustal models, we first create a variety of KML-formatted crustal models with different levels of detail (LODs). And then the KML-formatted models can be loaded into a virtual globe for 3D visualization and model dissemination. A Keyhole Markup Language (KML) generator (Crust2KML) is developed to automatically convert crustal information obtained from the CRUST 1.0 model into KML-formatted global crustal models, and a web application (VisualCrust) is designed to disseminate and visualize those models over the Internet. The presented framework and associated implementations can be conveniently exported to other applications to support visualizing and analyzing the Earth's internal structure on both regional and global scales in a 3D virtual-globe environment.

Growth of matter perturbation in quintessence cosmology

NASA Astrophysics Data System (ADS)

Mulki, Fargiza A. M.; Wulandari, Hesti R. T.

2017-01-01

Big bang theory states that universe emerged from singularity with very high temperature and density, then expands homogeneously and isotropically. This theory gives rise standard cosmological principle which declares that universe is homogeneous and isotropic on large scales. However, universe is not perfectly homogeneous and isotropic on small scales. There exist structures starting from clusters, galaxies even to stars and planetary system scales. Cosmological perturbation theory is a fundamental theory that explains the origin of structures. According to this theory, the structures can be regarded as small perturbations in the early universe, which evolves as the universe expands. In addition to the problem of inhomogeneities of the universe, observations of supernovae Ia suggest that our universe is being accelerated. Various models of dark energy have been proposed to explain cosmic acceleration, one of them is cosmological constant. Because of several problems arise from cosmological constant, the alternative models have been proposed, one of these models is quintessence. We reconstruct growth of structure model following quintessence scenario at several epochs of the universe, which is specified by the effective equation of state parameters for each stage. Discussion begins with the dynamics of quintessence, in which exponential potential is analytically derived, which leads to various conditions of the universe. We then focus on scaling and quintessence dominated solutions. Subsequently, we review the basics of cosmological perturbation theory and derive formulas to investigate how matter perturbation evolves with time in subhorizon scales which leads to structure formation, and also analyze the influence of quintessence to the structure formation. From analytical exploration, we obtain the growth rate of matter perturbation and the existence of quintessence as a dark energy that slows down the growth of structure formation of the universe.

On the emergence of macroscopic transport barriers from staircase structures

NASA Astrophysics Data System (ADS)

Ashourvan, Arash; Diamond, P. H.

2017-01-01

This paper presents a theory for the formation and evolution of coupled density staircases and zonal shear profiles in a simple model of drift-wave turbulence. Density, vorticity, and fluctuation potential enstrophy are the fields evolved in this system. Formation of staircase structures is due to inhomogeneous mixing of generalized potential vorticity (PV), resulting in the sharpening of density and vorticity gradients in some regions, and weakening them in others. When the PV gradients steepen, the density staircase structure develops into a lattice of mesoscale "jumps," and "steps," which are, respectively, the regions of local gradient steepening and flattening. The jumps merge and migrate in radius, leading to the development of macroscale profile structures from mesoscale elements. The positive feedback process, which drives the staircase formation occurs via a Rhines scale dependent mixing length. We present extensive studies of bifurcation physics of the global state, including results on the global flux-gradient relations (flux landscapes) predicted by the model. Furthermore, we demonstrate that, depending on the sources and boundary conditions, either a region of enhanced confinement, or a region with strong turbulence can form at the edge. This suggests that the profile self-organization is a global process, though one which can be described by a local, but nonlinear model. This model is the first to demonstrate how the mesoscale condensation of staircases leads to global states of enhanced confinement.

I. Jet Formation and Evolution Due to 3D Magnetic Reconnection

NASA Astrophysics Data System (ADS)

González-Avilés, J. J.; Guzmán, F. S.; Fedun, V.; Verth, G.; Shelyag, S.; Regnier, S.

2018-04-01

Using simulated data-driven, 3D resistive MHD simulations of the solar atmosphere, we show that 3D magnetic reconnection may be responsible for the formation of jets with the characteristics of Type II spicules. We numerically model the photosphere-corona region using the C7 equilibrium atmosphere model. The initial magnetic configuration is a 3D potential magnetic field, extrapolated up to the solar corona region from a dynamic realistic simulation of the solar photospheric magnetoconvection model that mimics the quiet-Sun. In this case, we consider a uniform and constant value of the magnetic resistivity of 12.56 Ω m. We have found that the formation of the jet depends on the Lorentz force, which helps to accelerate the plasma upward. Analyzing various properties of the jet dynamics, we found that the jet structure shows a Doppler shift close to regions with high vorticity. The morphology, the upward velocity covering a range up to 130 km s‑1, and the timescale formation of the structure between 60 and 90 s, are similar to those expected for Type II spicules.

Influence of computational domain size on the pattern formation of the phase field crystals

NASA Astrophysics Data System (ADS)

Starodumov, Ilya; Galenko, Peter; Alexandrov, Dmitri; Kropotin, Nikolai

2017-04-01

Modeling of crystallization process by the phase field crystal method (PFC) represents one of the important directions of modern computational materials science. This method makes it possible to research the formation of stable or metastable crystal structures. In this paper, we study the effect of computational domain size on the crystal pattern formation obtained as a result of computer simulation by the PFC method. In the current report, we show that if the size of a computational domain is changed, the result of modeling may be a structure in metastable phase instead of pure stable state. The authors present a possible theoretical justification for the observed effect and provide explanations on the possible modification of the PFC method to account for this phenomenon.

Universal scaling relations in scale-free structure formation

NASA Astrophysics Data System (ADS)

Guszejnov, Dávid; Hopkins, Philip F.; Grudić, Michael Y.

2018-07-01

A large number of astronomical phenomena exhibit remarkably similar scaling relations. The most well-known of these is the mass distribution dN/dM ∝ M-2 which (to first order) describes stars, protostellar cores, clumps, giant molecular clouds, star clusters, and even dark matter haloes. In this paper we propose that this ubiquity is not a coincidence and that it is the generic result of scale-free structure formation where the different scales are uncorrelated. We show that all such systems produce a mass function proportional to M-2 and a column density distribution with a power-law tail of dA/dln Σ ∝ Σ-1. In the case where structure formation is controlled by gravity the two-point correlation becomes ξ2D ∝ R-1. Furthermore, structures formed by such processes (e.g. young star clusters, DM haloes) tend to a ρ ∝ R-3 density profile. We compare these predictions with observations, analytical fragmentation cascade models, semi-analytical models of gravito-turbulent fragmentation, and detailed `full physics' hydrodynamical simulations. We find that these power laws are good first-order descriptions in all cases.

Universal Scaling Relations in Scale-Free Structure Formation

NASA Astrophysics Data System (ADS)

Guszejnov, Dávid; Hopkins, Philip F.; Grudić, Michael Y.

2018-04-01

A large number of astronomical phenomena exhibit remarkably similar scaling relations. The most well-known of these is the mass distribution dN/dM∝M-2 which (to first order) describes stars, protostellar cores, clumps, giant molecular clouds, star clusters and even dark matter halos. In this paper we propose that this ubiquity is not a coincidence and that it is the generic result of scale-free structure formation where the different scales are uncorrelated. We show that all such systems produce a mass function proportional to M-2 and a column density distribution with a power law tail of dA/d lnΣ∝Σ-1. In the case where structure formation is controlled by gravity the two-point correlation becomes ξ2D∝R-1. Furthermore, structures formed by such processes (e.g. young star clusters, DM halos) tend to a ρ∝R-3 density profile. We compare these predictions with observations, analytical fragmentation cascade models, semi-analytical models of gravito-turbulent fragmentation and detailed "full physics" hydrodynamical simulations. We find that these power-laws are good first order descriptions in all cases.

Osteointegration of porous absorbable bone substitutes: A systematic review of the literature

PubMed Central

Paulo, Maria Júlia Escanhoela; dos Santos, Mariana Avelino; Cimatti, Bruno; Gava, Nelson Fabrício; Riberto, Marcelo; Engel, Edgard Eduard

2017-01-01

Biomaterials’ structural characteristics and the addition of osteoinductors influence the osteointegration capacity of bone substitutes. This study aims to identify the characteristics of porous and resorbable bone substitutes that influence new bone formation. An Internet search for studies reporting new bone formation rates in bone defects filled with porous and resorbable substitutes was performed in duplicate using the PubMed, Web of Science, Scielo, and University of São Paulo Digital Library databases. Metaphyseal or calvarial bone defects 4 to 10 mm in diameter from various animal models were selected. New bone formation rates were collected from the histomorphometry or micro-CT data. The following variables were analyzed: animal model, bone region, defect diameter, follow-up time after implantation, basic substitute material, osteoinductor addition, pore size and porosity. Of 3,266 initially identified articles, 15 articles describing 32 experimental groups met the inclusion criteria. There were no differences between the groups in the experimental model characteristics, except for the follow-up time, which showed a very weak to moderate correlation with the rate of new bone formation. In terms of the biomaterial and structural characteristics, only porosity showed a significant influence on the rate of new bone formation. Higher porosity is related to higher new bone formation rates. The influence of other characteristics could not be identified, possibly due to the large variety of experimental models and methodologies used to estimate new bone formation rates. We suggest the inclusion of standard control groups in future experimental studies to compare biomaterials. PMID:28793006

Stratigraphic Signatures of Forearc Basin Formation Mechanisms

NASA Astrophysics Data System (ADS)

Mannu, U.; Ueda, K.; Gerya, T.; Willett, S.; Strasser, M.

2014-12-01

Forearc basins are loci of active sedimentation above the landward portion of accretionary prisms. Although these basins typically remain separated from the frontal prism by a forearc high, their evolution has a significant impact on the structure and deformation of the entire wedge. Formation of forearc basins has been proposed as a consequence of changes in wedge stability due to an increase of slab dip in subduction zones. Another hypothesis attributes this to higher hinterland sedimentation, which causes the rear of the wedge to stabilize and eventually develop a forearc basin. Basin stratigraphic architecture, revealed by high-resolution reflection seismic data and borehole data allows interpretation of structural development of the accretionary prism and associated basins with the goal of determining the underlying driving mechanism(s) of basin formation. In this study we supplement data interpretation with thermo-mechanical numerical models including high-resolution isochronal surface tracking to visualize the developing stratigraphy of basins that develop in subduction zone and wedge dynamic models. We use a dynamic 2D thermo mechanical model incorporating surface processes, strain weakening and sediment subduction. The model is a modification of I2VIS model, which is based on conservative, fully staggered finite differences and a non-diffusive marker- in-cell technique capable of modelling mantle convection. In the model different driving mechanisms for basin formation can be explored. Stratigraphic simulations obtained by isochronal surface tracking are compared to reflection pattern and stratigraphy of seismic and borehole data, respectively. Initial results from a model roughly representing the Nankai Trough Subduction Zone offshore Japan are compared to available seismic and Integrated Ocean Drilling (IODP) data. A calibrated model predicting forearc basin stratigraphy will be used to discern the underlying process of basins formation and wedge dynamics.

Fine reservoir structure modeling based upon 3D visualized stratigraphic correlation between horizontal wells: methodology and its application

NASA Astrophysics Data System (ADS)

Chenghua, Ou; Chaochun, Li; Siyuan, Huang; Sheng, James J.; Yuan, Xu

2017-12-01

As the platform-based horizontal well production mode has been widely applied in petroleum industry, building a reliable fine reservoir structure model by using horizontal well stratigraphic correlation has become very important. Horizontal wells usually extend between the upper and bottom boundaries of the target formation, with limited penetration points. Using these limited penetration points to conduct well deviation correction means the formation depth information obtained is not accurate, which makes it hard to build a fine structure model. In order to solve this problem, a method of fine reservoir structure modeling, based on 3D visualized stratigraphic correlation among horizontal wells, is proposed. This method can increase the accuracy when estimating the depth of the penetration points, and can also effectively predict the top and bottom interfaces in the horizontal penetrating section. Moreover, this method will greatly increase not only the number of points of depth data available, but also the accuracy of these data, which achieves the goal of building a reliable fine reservoir structure model by using the stratigraphic correlation among horizontal wells. Using this method, four 3D fine structure layer models have been successfully built of a specimen shale gas field with platform-based horizontal well production mode. The shale gas field is located to the east of Sichuan Basin, China; the successful application of the method has proven its feasibility and reliability.

An 1-2-1 Cyclic Model for the Evolution of Mantle Structure

NASA Astrophysics Data System (ADS)

Zhong, S.; Zhang, N.

2006-12-01

The present-day Earth`s mantle is predominated by long-wavelength structures including circum-Pacific subducted slabs and Africa and Pacific super-plumes. These long-wavelength structures are largely controlled by the history of plate tectonic motion. Although it dictates the evolution of mantle structure, global plate tectonic history prior to 120 Ma is poorly constrained except for continental motions that can be reliably traced back to >1 Ga. An important observation of continental motions in the last 1 Ga is the two episodes of formation and breakup of super-continents Pangea and Rodinia. We formulated 3D global models of mantle convection with temperature- and depth-dependent viscosity to study the formation of mantle structure. We found that for the upper mantle with 30 times smaller viscosity than the lower mantle, in the absence of continents, mantle convection is characterized by a hemispherically asymmetric structure in which one hemisphere is largely upwellings, while the other hemisphere contains downwellings (i.e., degree-1 convection). This is the first study in which degree-1 mantle convection is observed in mobile-lid/plate-tectonic convection regime at high Rayleigh number. This result suggests that degree-1 convection is a dynamically preferred state for the Earth`s mantle. We suggest that the evolution of mantle structure is controlled by a cyclic process of formation and breakdown of degree-1 convection modulated strongly by continents. The formation and breakup of supercontinents are surface manifestation of this cyclic process. During the degree-1 convection state, the upwellings in one hemisphere push all continents into the other hemisphere with the downwellings to form a supercontinent. The non-subducting nature of continents dictates that subduction in the downwelling hemisphere occurs along the edge of the supercontinent upon its formation. The insulating effect of a supercontinent and return flow from the circum-supercontinent subduction should heat up sub-continental mantle and lead to formation of another upwelling system below the supercontinent and eventually to breakup of the supercontinent. After the breakup of a supercontinent, the mantle with two large upwellings, similar to that for the present-day Earth, is then evolved back to degree-1 convection state. We will also discuss the geological and geophysical consequences of our proposed model.

SimRNAweb: a web server for RNA 3D structure modeling with optional restraints.

PubMed

Magnus, Marcin; Boniecki, Michał J; Dawson, Wayne; Bujnicki, Janusz M

2016-07-08

RNA function in many biological processes depends on the formation of three-dimensional (3D) structures. However, RNA structure is difficult to determine experimentally, which has prompted the development of predictive computational methods. Here, we introduce a user-friendly online interface for modeling RNA 3D structures using SimRNA, a method that uses a coarse-grained representation of RNA molecules, utilizes the Monte Carlo method to sample the conformational space, and relies on a statistical potential to describe the interactions in the folding process. SimRNAweb makes SimRNA accessible to users who do not normally use high performance computational facilities or are unfamiliar with using the command line tools. The simplest input consists of an RNA sequence to fold RNA de novo. Alternatively, a user can provide a 3D structure in the PDB format, for instance a preliminary model built with some other technique, to jump-start the modeling close to the expected final outcome. The user can optionally provide secondary structure and distance restraints, and can freeze a part of the starting 3D structure. SimRNAweb can be used to model single RNA sequences and RNA-RNA complexes (up to 52 chains). The webserver is available at http://genesilico.pl/SimRNAweb. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Electrical characteristics of rocks in fractured and caved reservoirs

NASA Astrophysics Data System (ADS)

Tang, Tianzhi; Lu, Tao; Zhang, Haining; Jiang, Liming; Liu, Tangyan; Meng, He; Wang, Feifei

2017-12-01

The conductive paths formed by fractures and cave in complex reservoirs differ from those formed by pores and throats in clastic rocks. In this paper, a new formation model based on fractured and caved reservoirs is established, and the electrical characteristics of rocks are analyzed with different pore structures using resistance law to understand their effects on rock resistivity. The ratio of fracture width to cave radius (C e value) and fracture dip are employed to depict pore structure in this model. Our research shows that the electrical characteristics of rocks in fractured and caved reservoirs are strongly affected by pore structure and porous fluid distribution. Although the rock electrical properties associated with simple pore structure agree well with Archie formulae, the relationships between F and φ or between I and S w , in more complicated pore structures, are nonlinear in double logarithmic coordinates. The parameters in Archie formulae are not constant and they depend on porosity and fluid saturation. Our calculations suggest that the inclined fracture may lead to resistivity anisotropy in the formation. The bigger dip the inclining fracture has, the more anisotropy the formation resistivity has. All of these studies own practical sense for the evaluation of oil saturation using resistivity logging data.

Dynamic Folding Pathway Models of the Trp-Cage Protein

PubMed Central

Kim, Seung-Yeon

2013-01-01

Using action-derived molecular dynamics (ADMD), we study the dynamic folding pathway models of the Trp-cage protein by providing its sequential conformational changes from its initial disordered structure to the final native structure at atomic details. We find that the numbers of native contacts and native hydrogen bonds are highly correlated, implying that the native structure of Trp-cage is achieved through the concurrent formations of native contacts and native hydrogen bonds. In early stage, an unfolded state appears with partially formed native contacts (~40%) and native hydrogen bonds (~30%). Afterward, the folding is initiated by the contact of the side chain of Tyr3 with that of Trp6, together with the formation of the N-terminal α-helix. Then, the C-terminal polyproline structure docks onto the Trp6 and Tyr3 rings, resulting in the formations of the hydrophobic core of Trp-cage and its near-native state. Finally, the slow adjustment processes of the near-native states into the native structure are dominant in later stage. The ADMD results are in agreement with those of the experimental folding studies on Trp-cage and consistent with most of other computational studies. PMID:23865078

Structural organization of G-protein-coupled receptors

NASA Astrophysics Data System (ADS)

Lomize, Andrei L.; Pogozheva, Irina D.; Mosberg, Henry I.

1999-07-01

Atomic-resolution structures of the transmembrane 7-α-helical domains of 26 G-protein-coupled receptors (GPCRs) (including opsins, cationic amine, melatonin, purine, chemokine, opioid, and glycoprotein hormone receptors and two related proteins, retinochrome and Duffy erythrocyte antigen) were calculated by distance geometry using interhelical hydrogen bonds formed by various proteins from the family and collectively applied as distance constraints, as described previously [Pogozheva et al., Biophys. J., 70 (1997) 1963]. The main structural features of the calculated GPCR models are described and illustrated by examples. Some of the features reflect physical interactions that are responsible for the structural stability of the transmembrane α-bundle: the formation of extensive networks of interhelical H-bonds and sulfur-aromatic clusters that are spatially organized as 'polarity gradients' the close packing of side-chains throughout the transmembrane domain; and the formation of interhelical disulfide bonds in some receptors and a plausible Zn2+ binding center in retinochrome. Other features of the models are related to biological function and evolution of GPCRs: the formation of a common 'minicore' of 43 evolutionarily conserved residues; a multitude of correlated replacements throughout the transmembrane domain; an Na+-binding site in some receptors, and excellent complementarity of receptor binding pockets to many structurally dissimilar, conformationally constrained ligands, such as retinal, cyclic opioid peptides, and cationic amine ligands. The calculated models are in good agreement with numerous experimental data.

Statistical mechanics of protein structural transitions: Insights from the island model

PubMed Central

Kobayashi, Yukio

2016-01-01

The so-called island model of protein structural transition holds that hydrophobic interactions are the key to both the folding and function of proteins. Herein, the genesis and statistical mechanical basis of the island model of transitions are reviewed, by presenting the results of simulations of such transitions. Elucidating the physicochemical mechanism of protein structural formation is the foundation for understanding the hierarchical structure of life at the microscopic level. Based on the results obtained to date using the island model, remaining problems and future work in the field of protein structures are discussed, referencing Professor Saitô’s views on the hierarchic structure of science. PMID:28409078

Simulations of Living Cell Origins Using a Cellular Automata Model

NASA Astrophysics Data System (ADS)

Ishida, Takeshi

2014-04-01

Understanding the generalized mechanisms of cell self-assembly is fundamental for applications in various fields, such as mass producing molecular machines in nanotechnology. Thus, the details of real cellular reaction networks and the necessary conditions for self-organized cells must be elucidated. We constructed a 2-dimensional cellular automata model to investigate the emergence of biological cell formation, which incorporated a looped membrane and a membrane-bound information system (akin to a genetic code and gene expression system). In particular, with an artificial reaction system coupled with a thermal system, the simultaneous formation of a looped membrane and an inner reaction process resulted in a more stable structure. These double structures inspired the primitive biological cell formation process from chemical evolution stage. With a model to simulate cellular self-organization in a 2-dimensional cellular automata model, 3 phenomena could be realized: (1) an inner reaction system developed as an information carrier precursor (akin to DNA); (2) a cell border emerged (akin to a cell membrane); and (3) these cell structures could divide into 2. This double-structured cell was considered to be a primary biological cell. The outer loop evolved toward a lipid bilayer membrane, and inner polymeric particles evolved toward precursor information carriers (evolved toward DNA). This model did not completely clarify all the necessary and sufficient conditions for biological cell self-organization. Further, our virtual cells remained unstable and fragile. However, the "garbage bag model" of Dyson proposed that the first living cells were deficient; thus, it would be reasonable that the earliest cells were more unstable and fragile than the simplest current unicellular organisms.

Simulations of living cell origins using a cellular automata model.

PubMed

Ishida, Takeshi

2014-04-01

Understanding the generalized mechanisms of cell self-assembly is fundamental for applications in various fields, such as mass producing molecular machines in nanotechnology. Thus, the details of real cellular reaction networks and the necessary conditions for self-organized cells must be elucidated. We constructed a 2-dimensional cellular automata model to investigate the emergence of biological cell formation, which incorporated a looped membrane and a membrane-bound information system (akin to a genetic code and gene expression system). In particular, with an artificial reaction system coupled with a thermal system, the simultaneous formation of a looped membrane and an inner reaction process resulted in a more stable structure. These double structures inspired the primitive biological cell formation process from chemical evolution stage. With a model to simulate cellular self-organization in a 2-dimensional cellular automata model, 3 phenomena could be realized: (1) an inner reaction system developed as an information carrier precursor (akin to DNA); (2) a cell border emerged (akin to a cell membrane); and (3) these cell structures could divide into 2. This double-structured cell was considered to be a primary biological cell. The outer loop evolved toward a lipid bilayer membrane, and inner polymeric particles evolved toward precursor information carriers (evolved toward DNA). This model did not completely clarify all the necessary and sufficient conditions for biological cell self-organization. Further, our virtual cells remained unstable and fragile. However, the "garbage bag model" of Dyson proposed that the first living cells were deficient; thus, it would be reasonable that the earliest cells were more unstable and fragile than the simplest current unicellular organisms.

Predicting total organic halide formation from drinking water chlorination using quantitative structure-property relationships.

PubMed

Luilo, G B; Cabaniss, S E

2011-10-01

Chlorinating water which contains dissolved organic matter (DOM) produces disinfection byproducts, the majority of unknown structure. Hence, the total organic halide (TOX) measurement is used as a surrogate for toxic disinfection byproducts. This work derives a robust quantitative structure-property relationship (QSPR) for predicting the TOX formation potential of model compounds. Literature data for 49 compounds were used to train the QSPR in moles of chlorine per mole of compound (Cp) (mol-Cl/mol-Cp). The resulting QSPR has four descriptors, calibration [Formula: see text] of 0.72 and standard deviation of estimation of 0.43 mol-Cl/mol-Cp. Internal and external validation indicate that the QSPR has good predictive power and low bias (‰<‰1%). Applying this QSPR to predict TOX formation by DOM surrogates - tannic acid, two model fulvic acids and two agent-based model assemblages - gave a predicted TOX range of 136-184 µg-Cl/mg-C, consistent with experimental data for DOM, which ranged from 78 to 192 µg-Cl/mg-C. However, the limited structural variation in the training data may limit QSPR applicability; studies of more sulfur-containing compounds, heterocyclic compounds and high molecular weight compounds could lead to a more widely applicable QSPR.

On the mechanochemical theory of biological pattern formation with application to vasculogenesis.

PubMed

Murray, James D

2003-02-01

We first describe the Murray-Oster mechanical theory of pattern formation, the biological basis of which is experimentally well documented. The model quantifies the interaction of cells and the extracellular matrix via the cell-generated forces. The model framework is described in quantitative detail. Vascular endothelial cells, when cultured on gelled basement membrane matrix, rapidly aggregate into clusters while deforming the matrix into a network of cord-like structures tessellating the planar culture. We apply the mechanical theory of pattern formation to this culture system and show that neither strain-biased anisotropic cell traction nor cell migration are necessary for pattern formation: isotropic, strain-stimulated cell traction is sufficient to form the observed patterns. Predictions from the model were confirmed experimentally.

Theoretical model of a polarization diffractive elements for the light beams conversion holographic formation in PDLCs

NASA Astrophysics Data System (ADS)

Sharangovich, Sergey N.; Semkin, Artem O.

2017-12-01

In this work a theoretical model of the holographic formation of the polarization diffractive optical elements for the transformation of Gaussian light beams into Bessel-like ones in polymer-dispersed liquid crystals (PDLC) is developed. The model is based on solving the equations of photo-induced Fredericks transition processes for polarization diffractive elements formation by orthogonally polarized light beams with inhomogeneous amplitude and phase profiles. The results of numerical simulation of the material's dielectric tensor changing due to the structure's formation process are presented for various recording beams' polarization states. Based on the results of numerical simulation, the ability to form the diffractive optical elements for light beams transformation by the polarization holography methods is shown.

The Saturn PRobe Interior and aTmosphere Explorer (SPRITE) Mission Concept

NASA Astrophysics Data System (ADS)

Atkinson, David H.; Simon, Amy; Banfield, Don

2017-04-01

The proposed NASA New Frontiers Saturn PRobe Interior and aTmosphere Explorer (SPRITE) mission would measure the abundance of helium and the other noble gases, elemental and isotopic abundances, the clouds, dynamics, and processes within Saturn's troposphere. In situ measurements of Saturn's atmosphere by SPRITE would provide a significantly improved context for understanding the results from the Galileo Jupiter probe, and the formation and evolution of the gas giant planets, resulting in a paradigm shift in our understanding of the formation, evolution, and ultimately the present day structure of the solar system. The proposed SPRITE concept carries an instrument payload to measure Saturn's atmospheric structure, dynamics, composition, chemistry, and clouds to at least 10 bars. A Quadrupole Mass Spectrometer measures noble gases and noble gas isotopes to accuracies that exceed the Galileo probe measurements at Jupiter and allows for discrimination between competing theories of giant planet formation, evolution, and possible migration. Of particular importance are measurements of helium, key to understanding Saturn's thermal evolution. A Tunable Laser Spectrometer measures molecular abundances and isotope ratios to determine the chemical structure of Saturn's atmosphere, and disequilibrium species such as PH3 and CO which can be used to predict Saturn's deep water abundance. An Atmospheric Structure Instrument provides the pressure/temperature profile of Saturn's atmosphere to determine the altitude profile of static stability, and when combined with cloud measurements from the SPRITE Nephelometer, would elucidate processes that determine the location and structure of Saturn's multiple cloud layers. Coupled with the measurement of atmospheric vertical velocities from the Atmospheric Structure Instrument, a Doppler Wind Experiment provides a measure of the 3-dimensional dynamics of the Saturn atmosphere, including the profile of zonal winds with depth and vertical motions from atmospheric waves. The proposed Science Objectives of the SPRITE mission are to: 1. Constrain competing models of habitable system formation and extent of migration in the early solar system by obtaining a chemical inventory of Saturn's troposphere, 2. Determine if Saturn's in situ atmosphere chemistry agrees with condensation models and remotely observed composition, 3. Constrain Saturn's helium depletion to reconcile observed temperatures with thermal evolution models. 4. Perform in situ characterization of Saturn's tropospheric cloud structure to provide the ground truth basis for cloud retrieval models, and 5. Determine Saturn's in situ 3-dimensional atmospheric dynamics along the probe descent path to inform global circulation and analytical models of the time-variable cloud top motions. To develop an improved understanding of the formation, evolution, and structure of the solar system, it is essential that the role played by the giant planets be well understood, and this cannot be accomplished without in situ measurements of the composition, structure, dynamics, and processes of Saturn's atmosphere. The proposed SPRITE mission would carry a suite of instruments specifically tailored to achieve the science objectives, to provide fundamental ground truth measurements for improved understanding of remote sensing measurements including from Cassini, and to understand the formation, evolution, and structure of the solar system as well as represent key ground truth for understanding exoplanets.

Physics of primordial star formation

NASA Astrophysics Data System (ADS)

Yoshida, Naoki

2012-09-01

The study of primordial star formation has a history of nearly sixty years. It is generally thought that primordial stars are one of the key elements in a broad range of topics in astronomy and cosmology, from Galactic chemical evolution to the formation of super-massive blackholes. We review recent progress in the theory of primordial star formation. The standard theory of cosmic structure formation posits that the present-day rich structure of the Universe developed through gravitational amplification of tiny matter density fluctuations left over from the Big Bang. It has become possible to study primordial star formation rigorously within the framework of the standard cosmological model. We first lay out the key physical processes in a primordial gas. Then, we introduce recent developments in computer simulations. Finally, we discuss prospects for future observations of the first generation of stars.

Vibro-Acoustic FE Analyses of the Saab 2000 Aircraft

NASA Technical Reports Server (NTRS)

Green, Inge S.

1992-01-01

A finite element model of the Saab 2000 fuselage structure and interior cavity has been created in order to compute the noise level in the passenger cabin due to propeller noise. Areas covered in viewgraph format include the following: coupled acoustic/structural noise; data base creation; frequency response analysis; model validation; and planned analyses.

A constitutive rheological model for agglomerating blood derived from nonequilibrium thermodynamics

NASA Astrophysics Data System (ADS)

Tsimouri, Ioanna Ch.; Stephanou, Pavlos S.; Mavrantzas, Vlasis G.

2018-03-01

Red blood cells tend to aggregate in the presence of plasma proteins, forming structures known as rouleaux. Here, we derive a constitutive rheological model for human blood which accounts for the formation and dissociation of rouleaux using the generalized bracket formulation of nonequilibrium thermodynamics. Similar to the model derived by Owens and co-workers ["A non-homogeneous constitutive model for human blood. Part 1. Model derivation and steady flow," J. Fluid Mech. 617, 327-354 (2008)] through polymer network theory, each rouleau in our model is represented as a dumbbell; the corresponding structural variable is the conformation tensor of the dumbbell. The kinetics of rouleau formation and dissociation is treated as in the work of Germann et al. ["Nonequilibrium thermodynamic modeling of the structure and rheology of concentrated wormlike micellar solutions," J. Non-Newton. Fluid Mech. 196, 51-57 (2013)] by assuming a set of reversible reactions, each characterized by a forward and a reverse rate constant. The final set of evolution equations for the microstructure of each rouleau and the expression for the stress tensor turn out to be very similar to those of Owens and co-workers. However, by explicitly considering a mechanism for the formation and breakage of rouleaux, our model further provides expressions for the aggregation and disaggregation rates appearing in the final transport equations, which in the kinetic theory-based network model of Owens were absent and had to be specified separately. Despite this, the two models are found to provide similar descriptions of experimental data on the size distribution of rouleaux.

Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems

NASA Astrophysics Data System (ADS)

Flenner, Elijah; Janosi, Lorant; Barz, Bogdan; Neagu, Adrian; Forgacs, Gabor; Kosztin, Ioan

2012-03-01

Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Here we formulate two computer simulation methods: (1) a kinetic Monte Carlo (KMC) and (2) a cellular particle dynamics (CPD) method, which are capable of describing and predicting the shape evolution in time of three-dimensional multicellular systems during their biomechanical relaxation. Our work is motivated by the need of developing quantitative methods for optimizing postprinting structure formation in bioprinting-assisted tissue engineering. The KMC and CPD model parameters are determined and calibrated by using an original computational-theoretical-experimental framework applied to the fusion of two spherical cell aggregates. The two methods are used to predict the (1) formation of a toroidal structure through fusion of spherical aggregates and (2) cell sorting within an aggregate formed by two types of cells with different adhesivities.

Molecular simulations and experimental studies of zeolites

NASA Astrophysics Data System (ADS)

Moloy, Eric C.

Zeolites are microporous aluminosilicate tetrahedral framework materials that have symmetric cages and channels with open-diameters between 0.2 and 2.0 nm. Zeolites are used extensively in the petrochemical industries for both their microporosity and their catalytic properties. The role of water is paramount to the formation, structure, and stability of these materials. Zeolites frequently have extra-framework cations, and as a result, are important ion-exchange materials. Zeolites also play important roles as molecular sieves and catalysts. For all that is known about zeolites, much remains a mystery. How, for example, can the well established metastability of these structures be explained? What is the role of water with respect to the formation, stabilization, and dynamical properties? This dissertation addresses these questions mainly from a modeling perspective, but also with some experimental work as well. The first discussion addresses a special class of zeolites: pure-silica zeolites. Experimental enthalpy of formation data are combined with molecular modeling to address zeolitic metastability. Molecular modeling is used to calculate internal surface areas, and a linear relationship between formation enthalpy and internal surface areas is clearly established, producing an internal surface energy of approximately 93 mJ/m2. Nitrate bearing sodalite and cancrinite have formed under the caustic chemical conditions of some nuclear waste processing centers in the United States. These phases have fouled expensive process equipment, and are the primary constituents of the resilient heels in the bottom of storage tanks. Molecular modeling, including molecular mechanics, molecular dynamics, and density functional theory, is used to simulate these materials with respect to structure and dynamical properties. Some new, very interesting results are extracted from the simulation of anhydrous Na6[Si6Al 6O24] sodalite---most importantly, the identification of two distinct oxygen sites (rather than one), and formation of a new supercell. New calorimetric measurements of enthalpy are used to examine the energetics of the hydrosodalite family of zeolites---specifically, formation enthalpies and hydration energies. Finally, force-field computational methods begin the examination of water in terms of energetics, structure, and radionuclide containment and diffusion.

The fuzzy oil drop model, based on hydrophobicity density distribution, generalizes the influence of water environment on protein structure and function.

PubMed

Banach, Mateusz; Konieczny, Leszek; Roterman, Irena

2014-10-21

In this paper we show that the fuzzy oil drop model represents a general framework for describing the generation of hydrophobic cores in proteins and thus provides insight into the influence of the water environment upon protein structure and stability. The model has been successfully applied in the study of a wide range of proteins, however this paper focuses specifically on domains representing immunoglobulin-like folds. Here we provide evidence that immunoglobulin-like domains, despite being structurally similar, differ with respect to their participation in the generation of hydrophobic core. It is shown that β-structural fragments in β-barrels participate in hydrophobic core formation in a highly differentiated manner. Quantitatively measured participation in core formation helps explain the variable stability of proteins and is shown to be related to their biological properties. This also includes the known tendency of immunoglobulin domains to form amyloids, as shown using transthyretin to reveal the clear relation between amyloidogenic properties and structural characteristics based on the fuzzy oil drop model. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

Force-directed visualization for conceptual data models

NASA Astrophysics Data System (ADS)

Battigaglia, Andrew; Sutter, Noah

2017-03-01

Conceptual data models are increasingly stored in an eXtensible Markup Language (XML) format because of its portability between different systems and the ability of databases to use this format for storing data. However, when attempting to capture business or design needs, an organized graphical format is preferred in order to facilitate communication to receive as much input as possible from users and subject-matter experts. Existing methods of achieving this conversion suffer from problems of not being specific enough to capture all of the needs of conceptual data modeling and not being able to handle a large number of relationships between entities. This paper describes an implementation for a modeling solution to clearly illustrate conceptual data models stored in XML formats in well organized and structured diagrams. A force layout with several different parameters is applied to the diagram to create both compact and easily traversable relationships between entities.

Insights into Hydrate Formation and Stability of Morphinanes from a Combination of Experimental and Computational Approaches

PubMed Central

2014-01-01

Morphine, codeine, and ethylmorphine are important drug compounds whose free bases and hydrochloride salts form stable hydrates. These compounds were used to systematically investigate the influence of the type of functional groups, the role of water molecules, and the Cl– counterion on molecular aggregation and solid state properties. Five new crystal structures have been determined. Additionally, structure models for anhydrous ethylmorphine and morphine hydrochloride dihydrate, two phases existing only in a very limited humidity range, are proposed on the basis of computational dehydration modeling. These match the experimental powder X-ray diffraction patterns and the structural information derived from infrared spectroscopy. All 12 structurally characterized morphinane forms (including structures from the Cambridge Structural Database) crystallize in the orthorhombic space group P212121. Hydrate formation results in higher dimensional hydrogen bond networks. The salt structures of the different compounds exhibit only little structural variation. Anhydrous polymorphs were detected for all compounds except ethylmorphine (one anhydrate) and its hydrochloride salt (no anhydrate). Morphine HCl forms a trihydrate and dihydrate. Differential scanning and isothermal calorimetry were employed to estimate the heat of the hydrate ↔ anhydrate phase transformations, indicating an enthalpic stabilization of the respective hydrate of 5.7 to 25.6 kJ mol–1 relative to the most stable anhydrate. These results are in qualitative agreement with static 0 K lattice energy calculations for all systems except morphine hydrochloride, showing the need for further improvements in quantitative thermodynamic prediction of hydrates having water···water interactions. Thus, the combination of a variety of experimental techniques, covering temperature- and moisture-dependent stability, and computational modeling allowed us to generate sufficient kinetic, thermodynamic and structural information to understand the principles of hydrate formation of the model compounds. This approach also led to the detection of several new crystal forms of the investigated morphinanes. PMID:25036525

The peculiarities of structurizing enclosing rock massif while developing a coal seam

NASA Astrophysics Data System (ADS)

Kozyreva, E. N.; Shinkevich, M. V.

2017-09-01

Different concepts of the development of geo-mechanical processes during longwall mining of a seam which are fundamentally different from the conventional ones are introduced in the article. Fundamental principles of the model for structurizing enclosing rock mass while longwall mining along the strike are described. The model was developed on the bases of non-linear geomechanical laws. According to the model, rock mass in the area of mining operation is organized as rock geomechanical layers with shifting arches. And the formation period of shifting arches in disintegrated rock mass is divisible by the length of the stope. Undulate characteristic of a massif as a peculiarity of man-made structurization of a massif is defined. It is shown that structuring the broken massif causes the formation of block-structured system and it can be detected while monitoring the ground pressure in powered support props. The results of the research allow decreasing the negative influence of a ground pressure and can be applied to specify parameters for controlling the roof, defining geometrical dimensions of a mining section and positioning of holing chute (face entry).

The problem of measurement model misspecification in behavioral and organizational research and some recommended solutions.

PubMed

MacKenzie, Scott B; Podsakoff, Philip M; Jarvis, Cheryl Burke

2005-07-01

The purpose of this study was to review the distinction between formative- and reflective-indicator measurement models, articulate a set of criteria for deciding whether measures are formative or reflective, illustrate some commonly researched constructs that have formative indicators, empirically test the effects of measurement model misspecification using a Monte Carlo simulation, and recommend new scale development procedures for latent constructs with formative indicators. Results of the Monte Carlo simulation indicated that measurement model misspecification can inflate unstandardized structural parameter estimates by as much as 400% or deflate them by as much as 80% and lead to Type I or Type II errors of inference, depending on whether the exogenous or the endogenous latent construct is misspecified. Implications of this research are discussed. Copyright 2005 APA, all rights reserved.

Star formation in galaxy mergers with realistic models of stellar feedback and the interstellar medium

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.; Cox, Thomas J.; Hernquist, Lars; Narayanan, Desika; Hayward, Christopher C.; Murray, Norman

2013-04-01

We use hydrodynamic simulations with detailed, explicit models for stellar feedback to study galaxy mergers. These high-resolution (˜1 pc) simulations follow the formation and destruction of individual giant molecular clouds (GMC) and star clusters. We find that the final starburst is dominated by in situ star formation, fuelled by gas which flows inwards due to global torques. The resulting high gas density results in rapid star formation. The gas is self-gravitating, and forms massive (≲1010 M⊙) GMC and subsequently super star clusters (with masses up to 108 M⊙). However, in contrast to some recent simulations, the bulk of new stars which eventually form the central bulge are not born in super-clusters which then sink to the centre of the galaxy. This is because feedback efficiently disperses GMC after they turn several per cent of their mass into stars. In other words, most of the mass that reaches the nucleus does so in the form of gas. The Kennicutt-Schmidt law emerges naturally as a consequence of feedback balancing gravitational collapse, independent of the small-scale star formation microphysics. The same mechanisms that drive this relation in isolated galaxies, in particular radiation pressure from infrared photons, extend, with no fine-tuning, over seven decades in star formation rate (SFR) to regulate star formation in the most extreme starburst systems with densities ≳104 M⊙ pc-2. This feedback also drives super-winds with large mass-loss rates; however, a significant fraction of the wind material falls back on to the discs at later times, leading to higher post-starburst SFRs in the presence of stellar feedback. This suggests that strong active galactic nucleus feedback may be required to explain the sharp cut-offs in SFR that are observed in post-merger galaxies. We compare the results to those from simulations with no explicit resolution of GMC or feedback [`effective equation-of-state' (EOS) models]. We find that global galaxy properties are similar between EOS and resolved-feedback models. The relic structure and mass profile, and the total mass of stars formed in the nuclear starburst are quite similar, as is the morphological structure during and after mergers (tails, bridges, etc.). Disc survival in sufficiently gas rich mergers is similar in the two cases, and the new models follow the same scalings as derived for the efficiency of disc re-formation after a merger as derived from previous work with the simplified EOS models. While the global galaxy properties are similar between EOS and feedback models, subgalaxy-scale properties and the SFRs can be quite different: the more detailed models exhibit significantly higher star formation in tails and bridges (especially in shocks), and allow us to resolve the formation of super star clusters. In the new models, the star formation is more strongly time-variable and drops more sharply between close passages. The instantaneous burst enhancement can be higher or lower, depending on the details of the orbit and initial structural properties of the galaxies; first-passage bursts are more sensitive to these details than those at the final coalescence.

trans- cis Isomerism and acylimine formation in DsRed chromophore models: Intrinsic rotation barriers

NASA Astrophysics Data System (ADS)

Olsen, Seth; Smith, Sean C.

2006-07-01

The chromophore of the red fluorescent protein DsRed contains an acylimine substituent to a GFP-like chromophore structure. The acylimine is formed from the trans peptide linkage between residues F65 and Q66 in immature DsRed, but has a cis configuration in the mature protein. The relationship between acylimine formation and trans- cis isomerization is unresolved. We have calculated bond rotation profiles for models of mature and immature DsRed chromophores using B3LYP DFT. The isomerization barrier is substantially reduced in acylimine-substituted models, providing prima facie evidence that acylimine formation precedes trans- cis isomerization in DsRed chromophores.

Long-Lived Plasma Formations in the Atmosphere as an Alternative Energy Source

NASA Astrophysics Data System (ADS)

Dvornikov, M. S.; Mekhdieva, G. Sh.; Agamalieva, L. A.

2018-01-01

A model of a stable plasma formation, based on radial quantum oscillations of charged particles, is discussed. The given plasmoid is described with the help of the nonlinear Schrödinger equation. A new phenomenon of effective attraction between oscillating charged particles is considered within the framework of the proposed model. The possible existence of a composite plasma structure is also discussed. Hypotheses about using the obtained results to describe natural long-lived plasma formations which can serve as alternative energy sources are advanced.

Adaptation of Teachers' Conceptions and Practices of Formative Assessment Scale into Turkish Culture and a Structural Equation Modeling

ERIC Educational Resources Information Center

Karaman, Pinar; Sahin, Çavus

2017-01-01

The purpose of this study was to adapt Teachers' Conceptions and Practices of Formative Assessment Scale (TCPFS) based on the Theory of Planned Behavior (TPB) into Turkish culture and apply the TPB to examine teachers' intentions and behaviors regarding formative assessment. After examining linguistic validity of the scale, Turkish scale was…

Spatio-temporal cerebral blood flow perfusion patterns in cortical spreading depression

NASA Astrophysics Data System (ADS)

Verisokin, Andrey Yu.; Verveyko, Darya V.; Postnov, Dmitry E.

2017-04-01

Cortical spreading depression (CSD) is an example of one of the most common abnormalities in biophysical brain functioning. Despite the fact that there are many mathematical models describing the cortical spreading depression (CSD), most of them do not take into consideration the role of redistribution of cerebral blood flow (CBF), that results in the formation of spatio-temporal patterns. The paper presents a mathematical model, which successfully explains the CBD role in the CSD process. Numerical study of this model has revealed the formation of stationary dissipative structures, visually analogous to Turing structures. However, the mechanism of their formation is not diffusion. We show these structures occur due to another type of spatial coupling, that is related to tissue perfusion rate. The proposed model predicts that at similar state of neurons the distribution of blood flow and oxygenation may by different. Currently, this effect is not taken into account when the Blood oxygen-level dependent (BOLD) contrast imaging used in functional magnetic resonance imaging (fMRI). Thus, the diagnosis on the BOLD signal can be ambiguous. We believe that our results can be used in the future for a more correct interpretation of the data obtained with fMRI, NIRS and other similar methods for research of the brain activity.

The Dynamics of Coalition Formation on Complex Networks

NASA Astrophysics Data System (ADS)

Auer, S.; Heitzig, J.; Kornek, U.; Schöll, E.; Kurths, J.

2015-08-01

Complex networks describe the structure of many socio-economic systems. However, in studies of decision-making processes the evolution of the underlying social relations are disregarded. In this report, we aim to understand the formation of self-organizing domains of cooperation (“coalitions”) on an acquaintance network. We include both the network’s influence on the formation of coalitions and vice versa how the network adapts to the current coalition structure, thus forming a social feedback loop. We increase complexity from simple opinion adaptation processes studied in earlier research to more complex decision-making determined by costs and benefits, and from bilateral to multilateral cooperation. We show how phase transitions emerge from such coevolutionary dynamics, which can be interpreted as processes of great transformations. If the network adaptation rate is high, the social dynamics prevent the formation of a grand coalition and therefore full cooperation. We find some empirical support for our main results: Our model develops a bimodal coalition size distribution over time similar to those found in social structures. Our detection and distinguishing of phase transitions may be exemplary for other models of socio-economic systems with low agent numbers and therefore strong finite-size effects.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

PubMed

Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J

2015-11-10

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Jammed Limit of Bijel Structure Formation

DOE PAGES

Welch, P. M.; Lee, M. N.; Parra-Vasquez, A. N. G.; ...

2017-11-02

Over the past decade, methods to control microstructure in heterogeneous mixtures by arresting spinodal decomposition via the addition of colloidal particles have led to an entirely new class of bicontinuous materials known as bijels. We present a new model for the development of these materials that yields to both numerical and analytical evaluation. This model reveals that a single dimensionless parameter that captures both chemical and environmental variables dictates the dynamics and ultimate structure formed in bijels. We also demonstrate that this parameter must fall within a fixed range in order for jamming to occur during spinodal decomposition, as wellmore » as show that known experimental trends for the characteristic domain sizes and time scales for formation are recovered by this model.« less

Identity in agent-based models : modeling dynamic multiscale social processes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ozik, J.; Sallach, D. L.; Macal, C. M.

Identity-related issues play central roles in many current events, including those involving factional politics, sectarianism, and tribal conflicts. Two popular models from the computational-social-science (CSS) literature - the Threat Anticipation Program and SharedID models - incorporate notions of identity (individual and collective) and processes of identity formation. A multiscale conceptual framework that extends some ideas presented in these models and draws other capabilities from the broader CSS literature is useful in modeling the formation of political identities. The dynamic, multiscale processes that constitute and transform social identities can be mapped to expressive structures of the framework

Homology modeling and virtual screening to discover potent inhibitors targeting the imidazole glycerophosphate dehydratase protein in Staphylococcus xylosus

NASA Astrophysics Data System (ADS)

Chen, Xing-Ru; Wang, Xiao-Ting; Hao, Mei-Qi; Zhou, Yong-Hui; Cui, Wen-Qiang; Xing, Xiao-Xu; Xu, Chang-Geng; Bai, Jing-Wen; Li, Yan-Hua

2017-11-01

The imidazole glycerophosphate dehydratase (IGPD) protein is a therapeutic target for herbicide discovery. It is also regarded as a possible target in Staphylococcus xylosus (S. xylosus) for solving mastitis in the dairy cow. The 3D structure of IGPD protein is essential for discovering novel inhibitors during high-throughput virtual screening. However, to date, the 3D structure of IGPD protein of S. xylosus has not been solved. In this study, a series of computational techniques including homology modeling, Ramachandran Plots, and Verify 3D were performed in order to construct an appropriate 3D model of IGPD protein of S. xylosus. Nine hits were identified from 2500 compounds by docking studies. Then, these 9 compounds were first tested in vitro in S. xylosus biofilm formation using crystal violet staining. One of the potential compounds, baicalin was shown to significantly inhibit S. xylosus biofilm formation. Finally, the baicalin was further evaluated, which showed better inhibition of biofilm formation capability in S. xylosus by scanning electron microscopy. Hence, we have predicted the structure of IGPD protein of S. xylosus using computational techniques. We further discovered the IGPD protein was targeted by baicalin compound which inhibited the biofilm formation in S. xylosus. Our findings here would provide implications for the further development of novel IGPD inhibitors for the treatment of dairy mastitis.

Homology Modeling and Virtual Screening to Discover Potent Inhibitors Targeting the Imidazole Glycerophosphate Dehydratase Protein in Staphylococcus xylosus.

PubMed

Chen, Xing-Ru; Wang, Xiao-Ting; Hao, Mei-Qi; Zhou, Yong-Hui; Cui, Wen-Qiang; Xing, Xiao-Xu; Xu, Chang-Geng; Bai, Jing-Wen; Li, Yan-Hua

2017-01-01

The imidazole glycerophosphate dehydratase (IGPD) protein is a therapeutic target for herbicide discovery. It is also regarded as a possible target in Staphylococcus xylosus ( S. xylosus ) for solving mastitis in the dairy cow. The 3D structure of IGPD protein is essential for discovering novel inhibitors during high-throughput virtual screening. However, to date, the 3D structure of IGPD protein of S. xylosus has not been solved. In this study, a series of computational techniques including homology modeling, Ramachandran Plots, and Verify 3D were performed in order to construct an appropriate 3D model of IGPD protein of S. xylosus . Nine hits were identified from 2,500 compounds by docking studies. Then, these nine compounds were first tested in vitro in S. xylosus biofilm formation using crystal violet staining. One of the potential compounds, baicalin was shown to significantly inhibit S. xylosus biofilm formation. Finally, the baicalin was further evaluated, which showed better inhibition of biofilm formation capability in S. xylosus by scanning electron microscopy. Hence, we have predicted the structure of IGPD protein of S. xylosus using computational techniques. We further discovered the IGPD protein was targeted by baicalin compound which inhibited the biofilm formation in S. xylosus . Our findings here would provide implications for the further development of novel IGPD inhibitors for the treatment of dairy mastitis.

Profile formation of academic self-concept in elementary school students in grades 1 to 4.

PubMed

Schmidt, Isabelle; Brunner, Martin; Keller, Lena; Scherrer, Vsevolod; Wollschläger, Rachel; Baudson, Tanja Gabriele; Preckel, Franzis

2017-01-01

Academic self-concept (ASC) is comprised of individual perceptions of one's own academic ability. In a cross-sectional quasi-representative sample of 3,779 German elementary school children in grades 1 to 4, we investigated (a) the structure of ASC, (b) ASC profile formation, an aspect of differentiation that is reflected in lower correlations between domain-specific ASCs with increasing grade level, (c) the impact of (internal) dimensional comparisons of one's own ability in different school subjects for profile formation of ASC, and (d) the role played by differences in school grades between subjects for these dimensional comparisons. The nested Marsh/Shavelson model, with general ASC at the apex and math, writing, and reading ASC as specific factors nested under general ASC fitted the data at all grade levels. A first-order factor model with math, writing, reading, and general ASCs as correlated factors provided a good fit, too. ASC profile formation became apparent during the first two to three years of school. Dimensional comparisons across subjects contributed to ASC profile formation. School grades enhanced these comparisons, especially when achievement profiles were uneven. In part, findings depended on the assumed structural model of ASCs. Implications for further research are discussed with special regard to factors influencing and moderating dimensional comparisons.

Profile formation of academic self-concept in elementary school students in grades 1 to 4

PubMed Central

Schmidt, Isabelle; Brunner, Martin; Keller, Lena; Scherrer, Vsevolod; Wollschläger, Rachel; Baudson, Tanja Gabriele; Preckel, Franzis

2017-01-01

Academic self-concept (ASC) is comprised of individual perceptions of one’s own academic ability. In a cross-sectional quasi-representative sample of 3,779 German elementary school children in grades 1 to 4, we investigated (a) the structure of ASC, (b) ASC profile formation, an aspect of differentiation that is reflected in lower correlations between domain-specific ASCs with increasing grade level, (c) the impact of (internal) dimensional comparisons of one’s own ability in different school subjects for profile formation of ASC, and (d) the role played by differences in school grades between subjects for these dimensional comparisons. The nested Marsh/Shavelson model, with general ASC at the apex and math, writing, and reading ASC as specific factors nested under general ASC fitted the data at all grade levels. A first-order factor model with math, writing, reading, and general ASCs as correlated factors provided a good fit, too. ASC profile formation became apparent during the first two to three years of school. Dimensional comparisons across subjects contributed to ASC profile formation. School grades enhanced these comparisons, especially when achievement profiles were uneven. In part, findings depended on the assumed structural model of ASCs. Implications for further research are discussed with special regard to factors influencing and moderating dimensional comparisons. PMID:28542384

A proposed-standard format to represent and distribute tomographic models and other earth spatial data

NASA Astrophysics Data System (ADS)

Postpischl, L.; Morelli, A.; Danecek, P.

2009-04-01

Formats used to represent (and distribute) tomographic earth models differ considerably and are rarely self-consistent. In fact, each earth scientist, or research group, uses specific conventions to encode the various parameterizations used to describe, e.g., seismic wave speed or density in three dimensions, and complete information is often found in related documents or publications (if available at all) only. As a consequence, use of various tomographic models from different authors requires considerable effort, is more cumbersome than it should be and prevents widespread exchange and circulation within the community. We propose a format, based on modern web standards, able to represent different (grid-based) model parameterizations within the same simple text-based environment, easy to write, to parse, and to visualise. The aim is the creation of self-describing data-structures, both human and machine readable, that are automatically recognised by general-purpose software agents, and easily imported in the scientific programming environment. We think that the adoption of such a representation as a standard for the exchange and distribution of earth models can greatly ease their usage and enhance their circulation, both among fellow seismologists and among a broader non-specialist community. The proposed solution uses semantic web technologies, fully fitting the current trends in data accessibility. It is based on Json (JavaScript Object Notation), a plain-text, human-readable lightweight computer data interchange format, which adopts a hierarchical name-value model for representing simple data structures and associative arrays (called objects). Our implementation allows integration of large datasets with metadata (authors, affiliations, bibliographic references, units of measure etc.) into a single resource. It is equally suited to represent other geo-referenced volumetric quantities — beyond tomographic models — as well as (structured and unstructured) computational meshes. This approach can exploit the capabilities of the web browser as a computing platform: a series of in-page quick tools for comparative analysis between models will be presented, as well as visualisation techniques for tomographic layers in Google Maps and Google Earth. We are working on tools for conversion into common scientific format like netCDF, to allow easy visualisation in GEON-IDV or gmt.

Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets

NASA Astrophysics Data System (ADS)

Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane

2017-12-01

Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff < 2700 K and has a significant effect on the structure and the spectrum of the atmosphere for Teff < 2400 K. We have compared the synthetic spectra of our models with observed spectra and found that they fit the spectra of mid- to late-type M-dwarfs and early-type L-dwarfs well. The geometrical extension of the atmospheres (at τ = 1) changes with wavelength resulting in a flux variation of 10%. This translates into a change in geometrical extension of the atmosphere of about 50 km, which is the quantitative basis for exoplanetary transit spectroscopy. We also test DRIFT-MARCS for an example exoplanet and demonstrate that our simulations reproduce the Spitzer observations for WASP-19b rather well for Teff = 2600 K, log (g) = 3.2 and solar abundances. Our model points at an exoplanet with a deep cloud-free atmosphere with a substantial day-night energy transport and no temperature inversion.

Toward a computational model of hemostasis

NASA Astrophysics Data System (ADS)

Leiderman, Karin; Danes, Nicholas; Schoeman, Rogier; Neeves, Keith

2017-11-01

Hemostasis is the process by which a blood clot forms to prevent bleeding at a site of injury. The formation time, size and structure of a clot depends on the local hemodynamics and the nature of the injury. Our group has previously developed computational models to study intravascular clot formation, a process confined to the interior of a single vessel. Here we present the first stage of an experimentally-validated, computational model of extravascular clot formation (hemostasis) in which blood through a single vessel initially escapes through a hole in the vessel wall and out a separate injury channel. This stage of the model consists of a system of partial differential equations that describe platelet aggregation and hemodynamics, solved via the finite element method. We also present results from the analogous, in vitro, microfluidic model. In both models, formation of a blood clot occludes the injury channel and stops flow from escaping while blood in the main vessel retains its fluidity. We discuss the different biochemical and hemodynamic effects on clot formation using distinct geometries representing intra- and extravascular injuries.

Disulfide Bond Formation and Activation of Escherichia coli β-Galactosidase under Oxidizing Conditions

PubMed Central

Seras-Franzoso, Joaquin; Affentranger, Roman; Ferrer-Navarro, Mario; Daura, Xavier; Villaverde, Antonio

2012-01-01

Escherichia coli β-galactosidase is probably the most widely used reporter enzyme in molecular biology, cell biology, and biotechnology because of the easy detection of its activity. Its large size and tetrameric structure make this bacterial protein an interesting model for crystallographic studies and atomic mapping. In the present study, we investigate a version of Escherichia coli β-galactosidase produced under oxidizing conditions, in the cytoplasm of an Origami strain. Our data prove the activation of this microbial enzyme under oxidizing conditions and clearly show the occurrence of a disulfide bond in the β-galactosidase structure. Additionally, the formation of this disulfide bond is supported by the analysis of a homology model of the protein that indicates that two cysteines located in the vicinity of the catalytic center are sufficiently close for disulfide bond formation. PMID:22286993

Crustal rheology controls on the Tibetan plateau formation during India-Asia convergence

PubMed Central

Chen, Lin; Capitanio, Fabio A.; Liu, Lijun; Gerya, Taras V.

2017-01-01

The formation of the Tibetan plateau during the India-Asia collision remains an outstanding issue. Proposed models mostly focus on the different styles of Tibetan crustal deformation, yet these do not readily explain the observed variation of deformation and deep structures along the collisional zone. Here we use three-dimensional numerical models to evaluate the effects of crustal rheology on the formation of the Himalayan-Tibetan orogenic system. During convergence, a weaker Asian crust allows strain far north within the upper plate, where a wide continental plateau forms behind the orogeny. In contrast, a stronger Asian crust suppresses the plateau formation, while the orogeny accommodates most of the shortening. The stronger Asian lithosphere is also forced beneath the Indian lithosphere, forming a reversed-polarity underthrusting. Our results demonstrate that the observed variations in lithosphere deformation and structures along the India-Asia collision zone are primarily controlled by the strength heterogeneity of the Asian continental crust. PMID:28722008

Complex crater formation: Insights from combining observations of shock pressure distribution with numerical models at the West Clearwater Lake impact structure

NASA Astrophysics Data System (ADS)

Rae, A. S. P.; Collins, G. S.; Grieve, R. A. F.; Osinski, G. R.; Morgan, J. V.

2017-07-01

Large impact structures have complex morphologies, with zones of structural uplift that can be expressed topographically as central peaks and/or peak rings internal to the crater rim. The formation of these structures requires transient strength reduction in the target material and one of the proposed mechanisms to explain this behavior is acoustic fluidization. Here, samples of shock-metamorphosed quartz-bearing lithologies at the West Clearwater Lake impact structure, Canada, are used to estimate the maximum recorded shock pressures in three dimensions across the crater. These measurements demonstrate that the currently observed distribution of shock metamorphism is strongly controlled by the formation of the structural uplift. The distribution of peak shock pressures, together with apparent crater morphology and geological observations, is compared with numerical impact simulations to constrain parameters used in the block-model implementation of acoustic fluidization. The numerical simulations produce craters that are consistent with morphological and geological observations. The results show that the regeneration of acoustic energy must be an important feature of acoustic fluidization in crater collapse, and should be included in future implementations. Based on the comparison between observational data and impact simulations, we conclude that the West Clearwater Lake structure had an original rim (final crater) diameter of 35-40 km and has since experienced up to 2 km of differential erosion.

Construct validity of the bidding game, binary with follow-up, and a novel structured haggling question format in determining willingness to pay for insecticide-treated mosquito nets.

PubMed

Onwujekwe, Obinna; Fox-Rushby, Julia; Hanson, Kara

2008-01-01

This study examines whether making question formats better fit the cultural context of markets would improve the construct validity of estimates of willingness to pay (WTP). WTP for insecticide-treated mosquito nets was elicited using the bidding game, binary with follow-up (BWFU), and a novel structured haggling technique (SH) that mimicked price taking in market places in the study area. The results show that different question formats generated different distributions of WTP. Following a comparison of alternative models for each question format, construct validity was compared using the most consistently appropriate model across question formats for the positive WTP values, in this case, ordinary least squares. Three criteria (the number of statistically significant explanatory variables that had the anticipated sign, the value of the adjusted R(2), and the proportion that were statistically significant With the anticipated sign) used to assess the relative performance of each question format indicated that SH performed best and BWFU worst. However, differences in the levels of income, education, and percentage of household heads responding to the different question formats across the samples complicate this conclusion. Hence, the results suggest that the SH technique is worthy of further investigation and use.

Hidden multidimensional social structure modeling applied to biased social perception

NASA Astrophysics Data System (ADS)

Maletić, Slobodan; Zhao, Yi

2018-02-01

Intricacies of the structure of social relations are realized by representing a collection of overlapping opinions as a simplicial complex, thus building latent multidimensional structures, through which agents are, virtually, moving as they exchange opinions. The influence of opinion space structure on the distribution of opinions is demonstrated by modeling consensus phenomena when the opinion exchange between individuals may be affected by the false consensus effect. The results indicate that in the cases with and without bias, the road toward consensus is influenced by the structure of multidimensional space of opinions, and in the biased case, complete consensus is achieved. The applications of proposed modeling framework can easily be generalized, as they transcend opinion formation modeling.

Sequence stratigraphy and sedimentary study on Mishrif formation of Fauqi Oilfield of Missan in south east Iraq

NASA Astrophysics Data System (ADS)

Sang, Hua; Lin, Changsong; Jiang, Yiming

2017-05-01

The reservoir of Mishrif formation has a large scale distribution of marine facies carbonate sediments in great thickness in central and south east Iraq. Rudist reef and shoal facies limestones of the Mishrif Formation (Late Cenomanian - Middle Turonian) form a great potential reservoir rocks at oilfields and structures of Iraq. Facies modelling was applied to predict the relationship between facies distribution and reservoir characteristics to construct a predictive geologic model which will assist future exploration and development in south east Iraq. Microfacies analysis and electrofacies identification and correlations indicate that the limestone of the Mishrif Formation were mainly deposited in open platform setting. Sequence stratigraphic analyses of the Mishrif Formation indicate 3 third order depositional sequences.

Lateral Structure Formation in Polyelectrolyte Brushes Induced by Multivalent Ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brettmann, Blair; Pincus, Philip; Tirrell, Matthew

2017-01-13

We provide a theoretical model for the collapse of polyelectrolyte brushes in the presence of multivalent ions, focusing on the formation of lateral inhomogeneties in the collapsed state. Polyelectrolyte brushes are important in a variety of applications, including stabilizing colloidal particles and lubricating surfaces. Many uses rely on the extension of the densely grafted polymer chains from the surface in the extended brush morphology. In the presence Extended Brush of multivalent ions, brushes are significantly shorter than in monovalent ionic solutions, which greatly affects their properties. We base our theoretical analysis on an analogous collapse of polyelectrolyte brushes in amore » poor solvent, providing an energy balance representation for pinned micelles and cylindrical bundles. The equilibrium brush heights predicted for these structures are of a similar magnitude to those measured experimentally. The formation of lateral structures can open new avenues for stimuli-responsive applications that rely on nanoscale pattern formation on surfaces.« less

Nick-free formation of reciprocal heteroduplexes: a simple solution to the topological problem.

PubMed Central

Wilson, J H

1979-01-01

Because the individual strands of DNA are intertwined, formation of heteroduplex structures between duplexes--as in presumed recombination intermediates--presents a topological puzzle, known as the winding problem. Previous approaches to this problem have assumed that single-strand breaks are required to permit formation of fully coiled heteroduplexes. This paper describes a simple, nick-free solution to the winding problem that satisfies all topological constraints. Homologous duplexes associated by their minor-groove surfaces can switch strand pairing to form reciprocal heteroduplexes that coil together into a compact, four-stranded helix throughout the region of pairing. Model building shows that this fused heteroduplex structure is plausible, being composed entirely of right-handed primary helices with Watson-Crick base pairing throughout. Its simplicity of formation, structural symmetry, and high degree of specificity are suggestive of a natural mechanism for alignment by base pairing between intact homologous duplexes. Implications for genetic recombination are discussed. Images PMID:291028

Archetype-based conversion of EHR content models: pilot experience with a regional EHR system

PubMed Central

2009-01-01

Background Exchange of Electronic Health Record (EHR) data between systems from different suppliers is a major challenge. EHR communication based on archetype methodology has been developed by openEHR and CEN/ISO. The experience of using archetypes in deployed EHR systems is quite limited today. Currently deployed EHR systems with large user bases have their own proprietary way of representing clinical content using various models. This study was designed to investigate the feasibility of representing EHR content models from a regional EHR system as openEHR archetypes and inversely to convert archetypes to the proprietary format. Methods The openEHR EHR Reference Model (RM) and Archetype Model (AM) specifications were used. The template model of the Cambio COSMIC, a regional EHR product from Sweden, was analyzed and compared to the openEHR RM and AM. This study was focused on the convertibility of the EHR semantic models. A semantic mapping between the openEHR RM/AM and the COSMIC template model was produced and used as the basis for developing prototype software that performs automated bi-directional conversion between openEHR archetypes and COSMIC templates. Results Automated bi-directional conversion between openEHR archetype format and COSMIC template format has been achieved. Several archetypes from the openEHR Clinical Knowledge Repository have been imported into COSMIC, preserving most of the structural and terminology related constraints. COSMIC templates from a large regional installation were successfully converted into the openEHR archetype format. The conversion from the COSMIC templates into archetype format preserves nearly all structural and semantic definitions of the original content models. A strategy of gradually adding archetype support to legacy EHR systems was formulated in order to allow sharing of clinical content models defined using different formats. Conclusion The openEHR RM and AM are expressive enough to represent the existing clinical content models from the template based EHR system tested and legacy content models can automatically be converted to archetype format for sharing of knowledge. With some limitations, internationally available archetypes could be converted to the legacy EHR models. Archetype support can be added to legacy EHR systems in an incremental way allowing a migration path to interoperability based on standards. PMID:19570196

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

NASA Astrophysics Data System (ADS)

Wang, Le; Haghmoradi, Amin; Liu, Jinlu; Xi, Shun; Hirasaki, George J.; Miller, Clarence A.; Chapman, Walter G.

2017-03-01

Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents). To help obtain a better understanding of the dependence of surfactant properties on molecular structure, a classical density functional theory, also known as interfacial statistical associating fluid theory, has been applied to study the effects of surfactant architecture on micelle formation and interfacial properties for model nonionic surfactant/water/oil systems. In this approach, hydrogen bonding is explicitly included. To minimize the free energy, the system minimizes interactions between hydrophobic components and hydrophilic components with water molecules hydrating the surfactant head group. The theory predicts micellar structure, effects of surfactant architecture on critical micelle concentration, aggregation number, and interfacial tension isotherm of surfactant/water systems in qualitative agreement with experimental data. Furthermore, this model is applied to study swollen micelles and reverse swollen micelles that are necessary to understand the formation of a middle-phase microemulsion.

Lunar and Planetary Science XXXV: Impacts: Modeling and Observations

NASA Technical Reports Server (NTRS)

2004-01-01

This document covers the following topics: Cratering on Titan: Projectiles, Craters and Impact Melt; The Cratering Database: Making Code Jockeys Honest; Popigai Impact Structure Modeling: Morphology and Worldwide Ejecta; Anhydrite EOS and Phase Diagram in Relation to Shock Decomposition; Computational Investigations of the Chesapeake Bay Impact Structure; Hydrocode Simulations of the Chesapeake Bay Impact; Lockne Crater as a Result of Oblique Impact; The Influence of a Deep Shelf Sea on the Excavation and Modification of a Marine-Target Crater, the Lockne Crater, Central Sweden; Pre-Drilling Investigation of the Lake Bosumtwi Impact Crater: Constraints from Geophysics and Numerical Modelling; Central Uplift Formation at the Middlesboro Impact Structure, Kentucky, USA; A SRTM Investigation of Serra da Cangalho Impact Structure, Brazil; Brazilian Impact Craters: A Review; Flynn Creek Impact Structure: New Insights from Breccias, Melt Features, Shatter Cones, and Remote Sensing; The Howell Structure, Lincoln County, Tennessee: A Review of Past and Current Research; After the Chicxulub Impact: Control on Depositional and Diagenetic History of the Cenozoic Carbonate Formations of the Northwestern Yucatan Peninsula, Mexico; Ni Contents by Non-Destructive In-Situ XRF Method of Takamatsu-Kagawa Crater District in Japan; and Akiyoshi Limestone Blocks Transported by the P/T Boundary Event to Japan Islands.

Thick strings, the liquid crystal blue phase, and cosmological large-scale structure

NASA Technical Reports Server (NTRS)

Luo, Xiaochun; Schramm, David N.

1992-01-01

A phenomenological model based on the liquid crystal blue phase is proposed as a model for a late-time cosmological phase transition. Topological defects, in particular thick strings and/or domain walls, are presented as seeds for structure formation. It is shown that the observed large-scale structure, including quasi-periodic wall structure, can be well fitted in the model without violating the microwave background isotropy bound or the limits from induced gravitational waves and the millisecond pulsar timing. Furthermore, such late-time transitions can produce objects such as quasars at high redshifts. The model appears to work with either cold or hot dark matter.

An approximation method for improving dynamic network model fitting.

PubMed

Carnegie, Nicole Bohme; Krivitsky, Pavel N; Hunter, David R; Goodreau, Steven M

There has been a great deal of interest recently in the modeling and simulation of dynamic networks, i.e., networks that change over time. One promising model is the separable temporal exponential-family random graph model (ERGM) of Krivitsky and Handcock, which treats the formation and dissolution of ties in parallel at each time step as independent ERGMs. However, the computational cost of fitting these models can be substantial, particularly for large, sparse networks. Fitting cross-sectional models for observations of a network at a single point in time, while still a non-negligible computational burden, is much easier. This paper examines model fitting when the available data consist of independent measures of cross-sectional network structure and the duration of relationships under the assumption of stationarity. We introduce a simple approximation to the dynamic parameters for sparse networks with relationships of moderate or long duration and show that the approximation method works best in precisely those cases where parameter estimation is most likely to fail-networks with very little change at each time step. We consider a variety of cases: Bernoulli formation and dissolution of ties, independent-tie formation and Bernoulli dissolution, independent-tie formation and dissolution, and dependent-tie formation models.

3-D Structure of Molecules of Biological Significance

ERIC Educational Resources Information Center

Bennett, Alice S.; Schwenk, Karl

1974-01-01

Describes how to use the distinctive properties of osazone formation in conjunction with molecular model construction to demonstrate the relationship between the three-dimensional structures of simple sugars and the shapes of crystals they form. (BR)

A core-halo pattern of entropy creation in gravitational collapse

NASA Astrophysics Data System (ADS)

Wren, Andrew J.

2018-03-01

This paper presents a kinetic theory model of gravitational collapse due to a small perturbation. Solving the relevant equations yields a pattern of entropy destruction in a spherical core around the perturbation, and entropy creation in a surrounding halo. This indicates collisional "de-relaxation" in the core, and collisional relaxation in the halo. Core-halo patterns are ubiquitous in the astrophysics of gravitational collapse, and are found here without any of the prior assumptions of such a pattern usually made in analytical models. Motivated by this analysis, the paper outlines a possible scheme for identifying structure formation in a set of observations or a simulation. This scheme involves a choice of coarse-graining scale appropriate to the structure under consideration, and might aid exploration of hierarchical structure formation, supplementing the usual density-based methods for highlighting astrophysical and cosmological structure at various scales.

A core-halo pattern of entropy creation in gravitational collapse

NASA Astrophysics Data System (ADS)

Wren, Andrew J.

2018-07-01

This paper presents a kinetic theory model of gravitational collapse due to a small perturbation. Solving the relevant equations yields a pattern of entropy destruction in a spherical core around the perturbation, and entropy creation in a surrounding halo. This indicates collisional `de-relaxation' in the core, and collisional relaxation in the halo. Core-halo patterns are ubiquitous in the astrophysics of gravitational collapse and are found here without any of the prior assumptions of such a pattern usually made in analytical models. Motivated by this analysis, the paper outlines a possible scheme for identifying structure formation in a set of observations or a simulation. This scheme involves a choice of coarse-graining scale appropriate to the structure under consideration, and might aid exploration of hierarchical structure formation, supplementing the usual density-based methods for highlighting astrophysical and cosmological structure at various scales.

Solution NMR structure of CsgE: Structural insights into a chaperone and regulator protein important for functional amyloid formation.

PubMed

Shu, Qin; Krezel, Andrzej M; Cusumano, Zachary T; Pinkner, Jerome S; Klein, Roger; Hultgren, Scott J; Frieden, Carl

2016-06-28

Curli, consisting primarily of major structural subunit CsgA, are functional amyloids produced on the surface of Escherichia coli, as well as many other enteric bacteria, and are involved in cell colonization and biofilm formation. CsgE is a periplasmic accessory protein that plays a crucial role in curli biogenesis. CsgE binds to both CsgA and the nonameric pore protein CsgG. The CsgG-CsgE complex is the curli secretion channel and is essential for the formation of the curli fibril in vivo. To better understand the role of CsgE in curli formation, we have determined the solution NMR structure of a double mutant of CsgE (W48A/F79A) that appears to be similar to the wild-type (WT) protein in overall structure and function but does not form mixed oligomers at NMR concentrations similar to the WT. The well-converged structure of this mutant has a core scaffold composed of a layer of two α-helices and a layer of three-stranded antiparallel β-sheet with flexible N and C termini. The structure of CsgE fits well into the cryoelectron microscopy density map of the CsgG-CsgE complex. We highlight a striking feature of the electrostatic potential surface in CsgE structure and present an assembly model of the CsgG-CsgE complex. We suggest a structural mechanism of the interaction between CsgE and CsgA. Understanding curli formation can provide the information necessary to develop treatments and therapeutic agents for biofilm-related infections and may benefit the prevention and treatment of amyloid diseases. CsgE could establish a paradigm for the regulation of amyloidogenesis because of its unique role in curli formation.

Structure formation in pH-sensitive hydrogels composed of sodium caseinate and N,O-carboxymethyl chitosan.

PubMed

Wei, Yanxia; Xie, Rui; Lin, Yanbin; Xu, Yunfei; Wang, Fengxia; Liang, Wanfu; Zhang, Ji

2016-08-01

The pH-sensitive hydrogels composed of sodium caseinate (SC) and N,O-carboxymethyl chitosan (NOCC) were prepared and a new method to characterize the gelation process was presented in this work. Reological tests suggested that RSC/NOCC=3/7 (the weight ratio of SC and NOCC) was the best ratio of hydrogel. The well-developed three-dimensional network structures in the hydrogel were confirmed by AFM. Two structural parameters, tIS and tCS, denoted as the initial and critical structure formation time, respectively, were used to provide an exact determination of the start of structure formation and description of gelation process. The gelation process strongly depended on temperature changes, a high temperature resulted in an early start of gelation. The non-kinetic model suggested the higher activation energy in the higher temperatures was disadvantageous to structure formation, and vice versa. Due to the smart gel reported here was very stable at room temperature, we believed that the gel is required for applications in drug delivery or could be exploited in the development of potential application as molecular switches in the future. Copyright © 2016 Elsevier B.V. All rights reserved.

Interpretation of the cosmic microwave background radiation anisotropy detected by the COBE Differential Microwave Radiometer

NASA Technical Reports Server (NTRS)

Wright, E. L.; Meyer, S. S.; Bennett, C. L.; Boggess, N. W.; Cheng, E. S.; Hauser, M. G.; Kogut, A.; Lineweaver, C.; Mather, J. C.; Smoot, G. F.

1992-01-01

The large-scale cosmic background anisotropy detected by the COBE Differential Microwave Radiometer (DMR) instrument is compared to the sensitive previous measurements on various angular scales, and to the predictions of a wide variety of models of structure formation driven by gravitational instability. The observed anisotropy is consistent with all previously measured upper limits and with a number of dynamical models of structure formation. For example, the data agree with an unbiased cold dark matter (CDM) model with H0 = 50 km/s Mpc and Delta-M/M = 1 in a 16 Mpc radius sphere. Other models, such as CDM plus massive neutrinos (hot dark matter (HDM)), or CDM with a nonzero cosmological constant are also consistent with the COBE detection and can provide the extra power seen on 5-10,000 km/s scales.

Dynamical and Radiative Properties of X-Ray Pulsar Accretion Columns: Phase-averaged Spectra

NASA Astrophysics Data System (ADS)

West, Brent F.; Wolfram, Kenneth D.; Becker, Peter A.

2017-02-01

The availability of the unprecedented spectral resolution provided by modern X-ray observatories is opening up new areas for study involving the coupled formation of the continuum emission and the cyclotron absorption features in accretion-powered X-ray pulsar spectra. Previous research focusing on the dynamics and the associated formation of the observed spectra has largely been confined to the single-fluid model, in which the super-Eddington luminosity inside the column decelerates the flow to rest at the stellar surface, while the dynamical effect of gas pressure is ignored. In a companion paper, we have presented a detailed analysis of the hydrodynamic and thermodynamic structure of the accretion column obtained using a new self-consistent model that includes the effects of both gas and radiation pressures. In this paper, we explore the formation of the associated X-ray spectra using a rigorous photon transport equation that is consistent with the hydrodynamic and thermodynamic structure of the column. We use the new model to obtain phase-averaged spectra and partially occulted spectra for Her X-1, Cen X-3, and LMC X-4. We also use the new model to constrain the emission geometry, and compare the resulting parameters with those obtained using previously published models. Our model sheds new light on the structure of the column, the relationship between the ionized gas and the photons, the competition between diffusive and advective transport, and the magnitude of the energy-averaged cyclotron scattering cross-section.

Dynamical and Radiative Properties of X-Ray Pulsar Accretion Columns: Phase-averaged Spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, Brent F.; Wolfram, Kenneth D.; Becker, Peter A., E-mail: bwest@usna.edu, E-mail: kswolfram@gmail.com, E-mail: pbecker@gmu.edu

The availability of the unprecedented spectral resolution provided by modern X-ray observatories is opening up new areas for study involving the coupled formation of the continuum emission and the cyclotron absorption features in accretion-powered X-ray pulsar spectra. Previous research focusing on the dynamics and the associated formation of the observed spectra has largely been confined to the single-fluid model, in which the super-Eddington luminosity inside the column decelerates the flow to rest at the stellar surface, while the dynamical effect of gas pressure is ignored. In a companion paper, we have presented a detailed analysis of the hydrodynamic and thermodynamicmore » structure of the accretion column obtained using a new self-consistent model that includes the effects of both gas and radiation pressures. In this paper, we explore the formation of the associated X-ray spectra using a rigorous photon transport equation that is consistent with the hydrodynamic and thermodynamic structure of the column. We use the new model to obtain phase-averaged spectra and partially occulted spectra for Her X-1, Cen X-3, and LMC X-4. We also use the new model to constrain the emission geometry, and compare the resulting parameters with those obtained using previously published models. Our model sheds new light on the structure of the column, the relationship between the ionized gas and the photons, the competition between diffusive and advective transport, and the magnitude of the energy-averaged cyclotron scattering cross-section.« less

Model of myosin node aggregation into a contractile ring: the effect of local alignment

NASA Astrophysics Data System (ADS)

Ojkic, Nikola; Wu, Jian-Qiu; Vavylonis, Dimitrios

2011-09-01

Actomyosin bundles frequently form through aggregation of membrane-bound myosin clusters. One such example is the formation of the contractile ring in fission yeast from a broad band of cortical nodes. Nodes are macromolecular complexes containing several dozens of myosin-II molecules and a few formin dimers. The condensation of a broad band of nodes into the contractile ring has been previously described by a search, capture, pull and release (SCPR) model. In SCPR, a random search process mediated by actin filaments nucleated by formins leads to transient actomyosin connections among nodes that pull one another into a ring. The SCPR model reproduces the transport of nodes over long distances and predicts observed clump-formation instabilities in mutants. However, the model does not generate transient linear elements and meshwork structures as observed in some wild-type and mutant cells during ring assembly. As a minimal model of node alignment, we added short-range aligning forces to the SCPR model representing currently unresolved mechanisms that may involve structural components, cross-linking and bundling proteins. We studied the effect of the local node alignment mechanism on ring formation numerically. We varied the new parameters and found viable rings for a realistic range of values. Morphologically, transient structures that form during ring assembly resemble those observed in experiments with wild-type and cdc25-22 cells. Our work supports a hierarchical process of ring self-organization involving components drawn together from distant parts of the cell followed by progressive stabilization.

Mechanism of formation and nanostructure of Stöber silica particles

NASA Astrophysics Data System (ADS)

Masalov, V. M.; Sukhinina, N. S.; Kudrenko, E. A.; Emelchenko, G. A.

2011-07-01

The formation of silica nano- and microparticles has been studied during growth by the modified Stöber-Fink-Bohn (SFB) method. It has been experimentally found that the density and fractal structure of particles vary with size as they grow from 70 to 2200 nm. We propose a model of particle structure which is a dense primary particle core and is composed of concentric secondary particle shells terminating in dense primary particle layers.

The structure and formation of natural categories

NASA Technical Reports Server (NTRS)

Fisher, Douglas; Langley, Pat

1990-01-01

Categorization and concept formation are critical activities of intelligence. These processes and the conceptual structures that support them raise important issues at the interface of cognitive psychology and artificial intelligence. The work presumes that advances in these and other areas are best facilitated by research methodologies that reward interdisciplinary interaction. In particular, a computational model is described of concept formation and categorization that exploits a rational analysis of basic level effects by Gluck and Corter. Their work provides a clean prescription of human category preferences that is adapted to the task of concept learning. Also, their analysis was extended to account for typicality and fan effects, and speculate on how the concept formation strategies might be extended to other facets of intelligence, such as problem solving.

Study of ripple formation in unidirectionally-tensioned membranes

NASA Technical Reports Server (NTRS)

Lopez, Bernardo C.; Lih, Shyh-Shiuh; Leifer, Jack; Guzman, Gladys

2004-01-01

The study of membrane behavior is one of the areas of interest in the development of ultralightweight and lightweight structures for space applications. Utilization of membranes as loadcarrying components or support structure for antenna patch-arrays, collectors, sun-shades and solar-sail reflective surfaces brings about a variety of challenges that require understanding of the ripple-formation phenomenology, development of reliable test and analysis techniques, and solution methods for challenges related to the intended applications. This paper presents interim results from a study on the behavior of unidirectionally tensioned flat and singly-curved membranes. It focuses on preliminary experimental work to explore formation of ripples' and on finite element analysis (FEA) to correlate and predict their formation on thin polyimide membrane models.

Constitutive models for the Etchegoin Sands, Belridge Diatomite, and overburden formations at the Lost Hills oil field, California

DOE Office of Scientific and Technical Information (OSTI.GOV)

FOSSUM,ARLO F.; FREDRICH,JOANNE T.

2000-04-01

This report documents the development of constitutive material models for the overburden formations, reservoir formations, and underlying strata at the Lost Hills oil field located about 45 miles northwest of Bakersfield in Kern County, California. Triaxial rock mechanics tests were performed on specimens prepared from cores recovered from the Lost Hills field, and included measurements of axial and radial stresses and strains under different load paths. The tested intervals comprise diatomaceous sands of the Etchegoin Formation and several diatomite types of the Belridge Diatomite Member of the Monterey Formation, including cycles both above and below the diagenetic phase boundary betweenmore » opal-A and opal-CT. The laboratory data are used to drive constitutive parameters for the Extended Sandler-Rubin (ESR) cap model that is implemented in Sandia's structural mechanics finite element code JAS3D. Available data in the literature are also used to derive ESR shear failure parameters for overburden formations. The material models are being used in large-scale three-dimensional geomechanical simulations of the reservoir behavior during primary and secondary recovery.« less

Model of community emergence in weighted social networks

NASA Astrophysics Data System (ADS)

Kumpula, J. M.; Onnela, J.-P.; Saramäki, J.; Kertész, J.; Kaski, K.

2009-04-01

Over the years network theory has proven to be rapidly expanding methodology to investigate various complex systems and it has turned out to give quite unparalleled insight to their structure, function, and response through data analysis, modeling, and simulation. For social systems in particular the network approach has empirically revealed a modular structure due to interplay between the network topology and link weights between network nodes or individuals. This inspired us to develop a simple network model that could catch some salient features of mesoscopic community and macroscopic topology formation during network evolution. Our model is based on two fundamental mechanisms of network sociology for individuals to find new friends, namely cyclic closure and focal closure, which are mimicked by local search-link-reinforcement and random global attachment mechanisms, respectively. In addition we included to the model a node deletion mechanism by removing all its links simultaneously, which corresponds for an individual to depart from the network. Here we describe in detail the implementation of our model algorithm, which was found to be computationally efficient and produce many empirically observed features of large-scale social networks. Thus this model opens a new perspective for studying such collective social phenomena as spreading, structure formation, and evolutionary processes.

Experimental Investigation of the Formation of Complex Craters

NASA Astrophysics Data System (ADS)

Martellato, E.; Dörfler, M. A.; Schuster, B.; Wünnemman, K.; Kenkmann, T.

2017-09-01

The formation of complex impact craters is still poorly understood, because standard material models fail to explain the gravity-driven collapse at the observed size-range of a bowl-shaped transient crater into a flat-floored crater structure with a central peak or ring and terraced rim. To explain such a collapse the so-called Acoustic Fluidization (AF) model has been proposed. The AF assumes that heavily fractured target rocks surrounding the transient crater are temporarily softened by an acoustic field in the wake of an expanding shock wave generated upon impact. The AF has been successfully employed in numerous modeling studies of complex crater formation; however, there is no clear relationship between model parameters and observables. In this study, we present preliminary results of laboratory experiments aiming at relating the AF parameters to observables such as the grain size, average wave length of the acoustic field and its decay time τ relative to the crater formation time.

Gap formation following climatic events in spatially structured plant communities

PubMed Central

Liao, Jinbao; De Boeck, Hans J.; Li, Zhenqing; Nijs, Ivan

2015-01-01

Gaps play a crucial role in maintaining species diversity, yet how community structure and composition influence gap formation is still poorly understood. We apply a spatially structured community model to predict how species diversity and intraspecific aggregation shape gap patterns emerging after climatic events, based on species-specific mortality responses. In multispecies communities, average gap size and gap-size diversity increased rapidly with increasing mean mortality once a mortality threshold was exceeded, greatly promoting gap recolonization opportunity. This result was observed at all levels of species richness. Increasing interspecific difference likewise enhanced these metrics, which may promote not only diversity maintenance but also community invasibility, since more diverse niches for both local and exotic species are provided. The richness effects on gap size and gap-size diversity were positive, but only expressed when species were sufficiently different. Surprisingly, while intraspecific clumping strongly promoted gap-size diversity, it hardly influenced average gap size. Species evenness generally reduced gap metrics induced by climatic events, so the typical assumption of maximum evenness in many experiments and models may underestimate community diversity and invasibility. Overall, understanding the factors driving gap formation in spatially structured assemblages can help predict community secondary succession after climatic events. PMID:26114803

The NASTRAN user's manual

NASA Technical Reports Server (NTRS)

1983-01-01

All information directly associated with problem solving using the NASTRAN program is presented. This structural analysis program uses the finite element approach to structural modeling wherein the distributed finite properties of a structure are represented by a finite element of structural elements which are interconnected at a finite number of grid points, to which loads are applied and for which displacements are calculated. Procedures are described for defining and loading a structural model. Functional references for every card used for structural modeling, the NASTRAN data deck and control cards, problem solution sequences (rigid formats), using the plotting capability, writing a direct matrix abstraction program, and diagnostic messages are explained. A dictionary of mnemonics, acronyms, phrases, and other commonly used NASTRAN terms is included.

Time Evolution of the Mantle Thermal Structure in the African Hemisphere Before and After the Formation of Pangea

NASA Astrophysics Data System (ADS)

Zhang, N.; Zhong, S.

2008-12-01

The present-day mantle structure is characterized by the African and Pacific superplumes surrounded by subduction slabs. This structure has been demonstrated to result from dynamic interaction between mantle convection and surface plate motion history in the last 120 Ma. With similar techniques, mantle structure has been constructed back to about 100 Ma ago. However, due to the lack in global plate motion reconstructions further back in time, mantle structure for earlier times is poorly understood, despite of their importance in understanding the continental tectonics and volcanisms. Zhong et al. (2007) suggested that the mantle structures alternate between spherical harmonic degrees-1 and -2 structures, modulated by supercontinent processes. In their model, a supercontinent forms in the hemisphere with cold downwellings, and after supercontinent formation, the cold downwellings are replaced with hot upwellings due to return flows associated with circum-supercontinent subduction. This model implies that the African superplume is younger than 330 Ma when Pangea was formed, which is supported by volcanic activities recorded on continents around Pangea time. By using paleomagnetic-geologically reconstructed continental motions between 500 and 200 Ma in a three-dimensional spherical models of mantle convection, this study, for the first time, investigates the time evolution of mantle structures in the African hemisphere associated with Pangea formation. We show that cold downwellings first develop in the mantle between the colliding Laurentia and Gondwana, and that the downwellings are then replaced by upwellings after the formation of Pangea and as circum-Pangea subduction is initiated, consistent with Zhong et al. (2007) and Li et al. (2008). We find that the return flows in response to the circum-Pangea subduction are responsible for the upwellings below Pangea. We also find that even if the mantle in the African hemisphere is initially occupied by hot upwellings, the cold downwellings associated with convergence between Laurentia and Gondwana would destroy the hot upwellings and cause the hemisphere to be cold. These results are insensitive to model parameters such as convective vigor, internal heating rate, and the plate motions in the oceanic hemisphere. We therefore suggest that the African superplume is younger than 330 Ma when Pangea was formed.

An integrated QSAR-PBK/D modelling approach for predicting detoxification and DNA adduct formation of 18 acyclic food-borne α,β-unsaturated aldehydes.

PubMed

Kiwamoto, R; Spenkelink, A; Rietjens, I M C M; Punt, A

2015-01-01

Acyclic α,β-unsaturated aldehydes present in food raise a concern because the α,β-unsaturated aldehyde moiety is considered a structural alert for genotoxicity. However, controversy remains on whether in vivo at realistic dietary exposure DNA adduct formation is significant. The aim of the present study was to develop physiologically based kinetic/dynamic (PBK/D) models to examine dose-dependent detoxification and DNA adduct formation of a group of 18 food-borne acyclic α,β-unsaturated aldehydes without 2- or 3-alkylation, and with no more than one conjugated double bond. Parameters for the PBK/D models were obtained using quantitative structure-activity relationships (QSARs) defined with a training set of six selected aldehydes. Using the QSARs, PBK/D models for the other 12 aldehydes were defined. Results revealed that DNA adduct formation in the liver increases with decreasing bulkiness of the molecule especially due to less efficient detoxification. 2-Propenal (acrolein) was identified to induce the highest DNA adduct levels. At realistic dietary intake, the predicted DNA adduct levels for all aldehydes were two orders of magnitude lower than endogenous background levels observed in disease free human liver, suggesting that for all 18 aldehydes DNA adduct formation is negligible at the relevant levels of dietary intake. The present study provides a proof of principle for the use of QSAR-based PBK/D modelling to facilitate group evaluations and read-across in risk assessment. Copyright © 2014 Elsevier Inc. All rights reserved.

Nontypeable Haemophilus influenzae initiates formation of neutrophil extracellular traps.

PubMed

Juneau, Richard A; Pang, Bing; Weimer, Kristin E D; Armbruster, Chelsie E; Swords, W Edward

2011-01-01

Nontypeable Haemophilus influenzae (NTHI) is a leading cause of otitis media infections, which are often chronic and/or recurrent in nature. NTHI and other bacterial species persist in vivo within biofilms during otitis media and other persistent infections. These biofilms have a significant host component that includes neutrophil extracellular traps (NETs). These NETs do not mediate clearance of NTHI, which survives within NET structures by means of specific subpopulations of lipooligosaccharides on the bacterial surface that are determinants of biofilm formation in vitro. In this study, the ability of NTHI and NTHI components to initiate NET formation was examined using an in vitro model system. Both viable and nonviable NTHI strains were shown to promote NET formation, as did preparations of bacterial DNA, outer membrane proteins, and lipooligosaccharide (endotoxin). However, only endotoxin from a parental strain of NTHI exhibited equivalent potency in NET formation to that of NTHI. Additional studies showed that NTHI entrapped within NET structures is resistant to both extracellular killing within NETs and phagocytic killing by incoming neutrophils, due to oligosaccharide moieties within the lipooligosaccharides. Thus, we concluded that NTHI elicits NET formation by means of multiple pathogen-associated molecular patterns (most notably endotoxin) and is highly resistant to killing within NET structures. These data support the conclusion that, for NTHI, formation of NET structures may be a persistence determinant by providing a niche within the middle-ear chamber.

Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

DOE PAGES

Perez-Sanchez, German; Chien, Szu -Chia; Gomes, Jose R. B.; ...

2016-04-04

A detailed theoretical understanding of the synthesis mechanism of periodic mesoporous silica has not yet been achieved. We present results of a multiscale simulation strategy that, for the first time, describes the molecular-level processes behind the formation of silica/surfactant mesophases in the synthesis of templated MCM-41 materials. The parameters of a new coarse-grained explicit-solvent model for the synthesis solution are calibrated with reference to a detailed atomistic model, which itself is based on quantum mechanical calculations. This approach allows us to reach the necessary time and length scales to explicitly simulate the spontaneous formation of mesophase structures while maintaining amore » level of realism that allows for direct comparison with experimental systems. Our model shows that silica oligomers are a necessary component in the formation of hexagonal liquid crystals from low-concentration surfactant solutions. Because they are multiply charged, silica oligomers are able to bridge adjacent micelles, thus allowing them to overcome their mutual repulsion and form aggregates. This leads the system to phase separate into a dilute solution and a silica/surfactant-rich mesophase, which leads to MCM-41 formation. Before extensive silica condensation takes place, the mesophase structure can be controlled by manipulation of the synthesis conditions. Our modeling results are in close agreement with experimental observations and strongly support a cooperative mechanism for synthesis of this class of materials. Furthermore, this work paves the way for tailored design of nanoporous materials using computational models.« less

Effect of curcumin and Cu 2+/Zn 2+ ions on the fibrillar aggregates formed by the amyloid peptide and other peptides at the organic-aqueous interface

NASA Astrophysics Data System (ADS)

Sanghamitra, Nusrat J. M.; Varghese, Neenu; Rao, C. N. R.

2010-08-01

Characteristic features of a perilous neuro-degenerative disease such as the Alzhiemer's disease is fibrillar plaque formation by the amyloid (Aβ) peptide. We have modelled the formation and disintegration of fibrils by studying the aggregate structures formed by Aβ structural motif diphenylalanine as well as insulin and bovine serum albumin at the organic-aqueous interface. Even small concentrations of curcumin in the organic medium or Cu 2+ and Zn 2+ ions in the aqueous medium are found to break down the fibrillar structures.

A Structural and Functional Model for Forming Management Skills in Junior Schoolchildren

ERIC Educational Resources Information Center

Knissarina, Malika M.; Valikhanov, Sharidyar A.; Medeubayeva, Kenzhekhan T.; Zhazykova, Makpal K.; Rakhmetova, Bazar A.; Seytenova, Salima S.; Abil, Akmaral S.; Mukhangaliyeva, Shnargul Ai.

2016-01-01

The purpose of the study is to analyze theoretically and simulate the formation of management skills in junior schoolchildren. The authors classified junior schoolchildren's management skills, defined psychological and pedagogical principles of their formation. Empirically obtained results of questionnaires for teachers and parents (n=550)…

Studying the Formation and Development of Molecular Clouds: With the CCAT Heterodyne Array Instrument (CHAI)

NASA Technical Reports Server (NTRS)

Goldsmith, Paul F.

2012-01-01

Surveys of all different types provide basic data using different tracers. Molecular clouds have structure over a very wide range of scales. Thus, "high resolution" surveys and studies of selected nearby clouds add critical information. The combination of large-area and high resolution allows Increased spatial dynamic range, which in turn enables detection of new and perhaps critical morphology (e.g. filaments). Theoretical modeling has made major progress, and suggests that multiple forces are at work. Galactic-scale modeling also progressing - indicates that stellar feedback is required. Models must strive to reproduce observed cloud structure at all scales. Astrochemical observations are not unrelated to questions of cloud evolution and star formation but we are still learning how to use this capability.

GLYDE-II: The GLYcan data exchange format

PubMed Central

Ranzinger, Rene; Kochut, Krys J.; Miller, John A.; Eavenson, Matthew; Lütteke, Thomas; York, William S.

2017-01-01

Summary The GLYcan Data Exchange (GLYDE) standard has been developed for the representation of the chemical structures of monosaccharides, glycans and glycoconjugates using a connection table formalism formatted in XML. This format allows structures, including those that do not exist in any database, to be unambiguously represented and shared by diverse computational tools. GLYDE implements a partonomy model based on human language along with rules that provide consistent structural representations, including a robust namespace for specifying monosaccharides. This approach facilitates the reuse of data processing software at the level of granularity that is most appropriate for extraction of the desired information. GLYDE-II has already been used as a key element of several glycoinformatics tools. The philosophical and technical underpinnings of GLYDE-II and recent implementation of its enhanced features are described. PMID:28955652

The NASTRAN User's Manual Level 16.0 and Supplement

NASA Technical Reports Server (NTRS)

1976-01-01

The user's manual is restricted to those items related to the use of NASTRAN that are independent of the computing system being used. The features of NASTRAN described include: (1) procedures for defining and loading a structural model and a functional reference for every card that is used for structural modeling; (2) the NASTRAN data deck, including the details for each of the data cards; (3) the NASTRAN control cards that are associated with the use of the program; (4) rigid format procedures, along with specific instructions for the use of each rigid format: (5) procedures for using instructions for the use of each rigid format; (5) procedures for using the NASTRAN plotting capability; (6) procedures governing the creation of DMAP programs; and (7) the NASTRAN diagnostic messages. The NASTRAN dictionary of mnemonics, acronyms, phrases, and other commonly used NASTRAN terms is included along with a limited number of sample problems.

Predictive modeling of multicellular structure formation by using Cellular Particle Dynamics simulations

NASA Astrophysics Data System (ADS)

McCune, Matthew; Shafiee, Ashkan; Forgacs, Gabor; Kosztin, Ioan

2014-03-01

Cellular Particle Dynamics (CPD) is an effective computational method for describing and predicting the time evolution of biomechanical relaxation processes of multicellular systems. A typical example is the fusion of spheroidal bioink particles during post bioprinting structure formation. In CPD cells are modeled as an ensemble of cellular particles (CPs) that interact via short-range contact interactions, characterized by an attractive (adhesive interaction) and a repulsive (excluded volume interaction) component. The time evolution of the spatial conformation of the multicellular system is determined by following the trajectories of all CPs through integration of their equations of motion. CPD was successfully applied to describe and predict the fusion of 3D tissue construct involving identical spherical aggregates. Here, we demonstrate that CPD can also predict tissue formation involving uneven spherical aggregates whose volumes decrease during the fusion process. Work supported by NSF [PHY-0957914]. Computer time provided by the University of Missouri Bioinformatics Consortium.

Linking academic social environments, ego-identity formation, ego virtues, and academic success.

PubMed

Good, Marie; Adams, Gerald R

2008-01-01

This study used Structural Equation Modeling to test an Eriksonian conceptual model linking academic social environments (relationships with faculty and fellow students), ego-identity formation, ego virtues, and academic success. Participants included 765 first-year students at a university in southern Ontario, Canada. Results indicated that supportive relationships with faculty was directly related to higher average grades and perceived academic ability, whereas positive relationships with fellow students was indirectly related to academic success through ego virtues. Positive ego-identity formation (identity achievement) was also indirectly related to academic success through ego virtues.

The NASTRAN user's manual (level 17.0)

NASA Technical Reports Server (NTRS)

1979-01-01

NASTRAN embodies a lumped element approach, wherein the distributed physical properties of a structure are represented by a model consisting of a finite number of idealized substructures or elements that are interconnected at a finite of grid points, to which loads are applied. All input and output data pertain to the idealized structural model. The general procedures for defining structural models are described and instructions are given for each of the bulk data cards and case control cards. Additional information on the case control cards and use of parameters is included for each rigid format.

Development of Structural Components of Future Technicians' Professional Competencies during Their Studies of General Disciplines in College

ERIC Educational Resources Information Center

Kopilov, Sergey N.; Dorozhkin, Evgenij M.; Tarasyuk, Olga V.; Osipova, Irina V.; Lazareva, Natalia V.

2016-01-01

The relevance of the problem stems from the necessity to develop and implement the formation model for structural components of future technicians' professional competencies during their studies of general professional disciplines. The purpose of the article is to carry out a theoretical study, to develop and approbate a model that forms the…

[Mechanistic modelling allows to assess pathways of DNA lesion interactions underlying chromosome aberration formation].

PubMed

Eĭdel'man, Iu A; Slanina, S V; Sal'nikov, I V; Andreev, S G

2012-12-01

The knowledge of radiation-induced chromosomal aberration (CA) mechanisms is required in many fields of radiation genetics, radiation biology, biodosimetry, etc. However, these mechanisms are yet to be quantitatively characterised. One of the reasons is that the relationships between primary lesions of DNA/chromatin/chromosomes and dose-response curves for CA are unknown because the pathways of lesion interactions in an interphase nucleus are currently inaccessible for direct experimental observation. This article aims for the comparative analysis of two principally different scenarios of formation of simple and complex interchromosomal exchange aberrations: by lesion interactions at chromosome territories' surface vs. in the whole space of the nucleus. The analysis was based on quantitative mechanistic modelling of different levels of structures and processes involved in CA formation: chromosome structure in an interphase nucleus, induction, repair and interactions of DNA lesions. It was shown that the restricted diffusion of chromosomal loci, predicted by computational modelling of chromosome organization, results in lesion interactions in the whole space of the nucleus being impossible. At the same time, predicted features of subchromosomal dynamics agrees well with in vivo observations and does not contradict the mechanism of CA formation at the surface of chromosome territories. On the other hand, the "surface mechanism" of CA formation, despite having certain qualities, proved to be insufficient to explain high frequency of complex exchange aberrations observed by mFISH technique. The alternative mechanism, CA formation on nuclear centres is expected to be sufficient to explain frequent complex exchanges.

Laboratory complex for simulation of navigation signals of pseudosatellites

NASA Astrophysics Data System (ADS)

Ratushniak, V. N.; Gladyshev, A. B.; Sokolovskiy, A. V.; Mikhov, E. D.

2018-05-01

In the article, features of the organization, structure and questions of formation of navigation signals of pseudosatellites of the short - range navigation system based on the hardware-software complex National Instruments are considered. A software model that performs the formation and management of a pseudo-random sequence of a navigation signal and the formation and management of the format transmitted pseudosatellite navigation information is presented. The variant of constructing the transmitting equipment of the pseudosatellite base stations is provided.

Modeling the mesozoic-cenozoic structural evolution of east texas

USGS Publications Warehouse

Pearson, Ofori N.; Rowan, Elisabeth L.; Miller, John J.

2012-01-01

The U.S. Geological Survey (USGS) recently assessed the undiscovered technically recoverable oil and gas resources within Jurassic and Cretaceous strata of the onshore coastal plain and State waters of the U.S. Gulf Coast. Regional 2D seismic lines for key parts of the Gulf Coast basin were interpreted in order to examine the evolution of structural traps and the burial history of petroleum source rocks. Interpretation and structural modeling of seismic lines from eastern Texas provide insights into the structural evolution of this part of the Gulf of Mexico basin. Since completing the assessment, the USGS has acquired additional regional seismic lines in east Texas; interpretation of these new lines, which extend from the Texas-Oklahoma state line to the Gulf Coast shoreline, show how some of the region's prominent structural elements (e.g., the Talco and Mount Enterprise fault zones, the East Texas salt basin, and the Houston diapir province) vary along strike. The interpretations also indicate that unexplored structures may lie beneath the current drilling floor. Structural restorations based upon interpretation of these lines illustrate the evolution of key structures and show the genetic relation between structural growth and movement of the Jurassic Louann Salt. 1D thermal models that integrate kinetics and burial histories were also created for the region's two primary petroleum source rocks, the Oxfordian Smackover Formation and the Cenomanian-Turonian Eagle Ford Shale. Integrating results from the thermal models with the structural restorations provides insights into the distribution and timing of petroleum expulsion from the Smackover Formation and Eagle Ford Shale in eastern Texas.

The structure of protoplanetary discs around evolving young stars

NASA Astrophysics Data System (ADS)

Bitsch, Bertram; Johansen, Anders; Lambrechts, Michiel; Morbidelli, Alessandro

2015-03-01

The formation of planets with gaseous envelopes takes place in protoplanetary accretion discs on time scales of several million years. Small dust particles stick to each other to form pebbles, pebbles concentrate in the turbulent flow to form planetesimals and planetary embryos and grow to planets, which undergo substantial radial migration. All these processes are influenced by the underlying structure of the protoplanetary disc, specifically the profiles of temperature, gas scale height, and density. The commonly used disc structure of the minimum mass solar nebula (MMSN) is a simple power law in all these quantities. However, protoplanetary disc models with both viscous and stellar heating show several bumps and dips in temperature, scale height, and density caused by transitions in opacity, which are missing in the MMSN model. These play an important role in the formation of planets, since they can act as sweet spots for forming planetesimals via the streaming instability and affect the direction and magnitude of type-I migration. We present 2D simulations of accretion discs that feature radiative cooling and viscous and stellar heating, and they are linked to the observed evolutionary stages of protoplanetary discs and their host stars. These models allow us to identify preferred planetesimal and planet formation regions in the protoplanetary disc as a function of the disc's metallicity, accretion rate, and lifetime. We derive simple fitting formulae that feature all structural characteristics of protoplanetary discs during the evolution of several Myr. These fits are straightforward for applying to modelling any growth stage of planets where detailed knowledge of the underlying disc structure is required. Appendix A is available in electronic form at http://www.aanda.org

Impact of HMO market structure on physician-hospital strategic alliances.

PubMed

Burns, L R; Bazzoli, G J; Dynan, L; Wholey, D R

2000-04-01

To assess the impact of HMO market structure on the formation of physician-hospital strategic alliances from 1993 through 1995. The two trends, managed care and physician-hospital integration have been prominent in reshaping insurance and provider markets over the past decade. Pooled cross-sectional data from the InterStudy HMO Census and the Annual Survey conducted by the American Hospital Association (AHA) between 1993 and the end of 1995 to examine the effects of HMO penetration and HMO numbers in a market on the formation of hospital-sponsored alliances with physicians. Because prior research has found nonlinear effects of HMOs on a variety of dependent variables, we operationalized HMO market structure two ways: using a Taylor series expansion and cross-classifying quartile distributions of HMO penetration and numbers into 16 dummy indicators. Alliance formation was operationalized using the presence of any alliance model (IPA, PHO, MSO, and foundation) and the sum of the four models present in the hospital. Because managed care and physician-hospital integration are endogenous (e.g., some hospitals also sponsor HMOs), we used an instrumental variables approach to model the determinants of HMO penetration and HMO numbers. These instruments were then used with other predictors of alliance formation: physician supply characteristics, the extent of hospital competition, hospital-level descriptors, population size and demographic characteristics, and indicators for each year. All equations were estimated at the MSA level using mixed linear models and first-difference models. Contrary to conventional wisdom, alliance formation is shaped by the number of HMOs in the market rather than by HMO penetration. This confirms a growing perception that hospital-sponsored alliances with physicians are contracting vehicles for managed care: the greater the number of HMOs to contract with, the greater the development of alliances. The models also show that alliance formation is low in markets where a small number of HMOs have deeply penetrated the market. First-difference models further show that alliance formation is linked to HMO consolidation (drop in the number of HMOs in a market) and hospital downsizing. Alliance formation is not linked to changes in hospital costs, profitability, or market competition with other hospitals. Hospitals appear to form alliances with physicians for several reasons. Alliances serve to contract with the growing number of HMOs, to pose a countervailing bargaining force of providers in the face of HMO consolidation, and to accompany hospital downsizing and restructuring efforts. Physician-hospital integration is often mentioned as a provider response to increasing cost-containment pressures due to rising managed care penetration. Our findings do not support this view. Alliances appear to serve the hospital's interest in bargaining with managed care plans on a more even basis.

The Photoevaporation of a Neutral Structure by an EUV+FUV Radiation Field

NASA Astrophysics Data System (ADS)

Lora, Veronica; Vasconcelos, M. J.; Raga, A. C.; Cerqueira, A. H.; Esquivel, A.

The expansion of an HII region into a surrounding inhomogeneous molecular cloud, leads to the formation of elongated "elephant trunk" structures. The EUV photo-ionising radiation and FUV dissociating radiation from newly born stars photo-evaporate their parental neutral cloud, leading to the formation of dense clumps in the tips of elephant trunks, that could in principle eventually form stars. We study th effects of including a photo-dissociating FUV flux in models of fragmentation of a photo-evaporating, self-gravitating molecular cloud.

Nano-sized Adsorbate Structure Formation in Anisotropic Multilayer System

NASA Astrophysics Data System (ADS)

Kharchenko, Vasyl O.; Kharchenko, Dmitrii O.; Yanovsky, Vladimir V.

2017-05-01

In this article, we study dynamics of adsorbate island formation in a model plasma-condensate system numerically. We derive the generalized reaction-diffusion model for adsorptive multilayer system by taking into account anisotropy in transfer of adatoms between neighbor layers induced by electric field. It will be found that with an increase in the electric field strength, a structural transformation from nano-holes inside adsorbate matrix toward separated nano-sized adsorbate islands on a substrate is realized. Dynamics of adsorbate island sizes and corresponding distributions are analyzed in detail. This study provides an insight into details of self-organization of adatoms into nano-sized adsorbate islands in anisotropic multilayer plasma-condensate systems.

Probabilistic structural analysis by extremum methods

NASA Technical Reports Server (NTRS)

Nafday, Avinash M.

1990-01-01

The objective is to demonstrate discrete extremum methods of structural analysis as a tool for structural system reliability evaluation. Specifically, linear and multiobjective linear programming models for analysis of rigid plastic frames under proportional and multiparametric loadings, respectively, are considered. Kinematic and static approaches for analysis form a primal-dual pair in each of these models and have a polyhedral format. Duality relations link extreme points and hyperplanes of these polyhedra and lead naturally to dual methods for system reliability evaluation.

Shallow Depth Study Using Gravity & Magnetics Data in Central Java - Yogyakarta

NASA Astrophysics Data System (ADS)

Fawzy Ismullah M, Muhammad; Altin Massinai, Muhammad; Maria

2018-03-01

Gravity and magnetics measurements carried out in Karangsambung - Bayat - Wonosari track, Central Java - Yogyakarta region as much as 34 points for subsurface identification. Modeling and interpretation using both data at 3 sections. Section A lies on Karangsambung area and reach to 1900 m. Section A showed formation of 0.000001 - 0.0014 nT and 2.00 - 2.80 g/cm3 like alluvium, basalt and tuff. Section B lies on Wates - Yogyakarta area and reach to 1700 m. Section B showed formation of (-0.01) - 0.02 nT and 2.40 - 3.00 g/cm3 like andesite intrusive and Merapi volcano sediments. Section C lies on Bayat - Wonosari area and reach to 2000 m. Section C showed formation of 0.00016 - 0.0005 nT and 2.30 - 3.14 g/cm3 like limestone, tuff and diorite intrusive. Based on modeling results from 2D structure inversion method can identify the formation of sediments from volcano activity on Karangsambung - Bayat - Wonosari track, Central Java - Yogyakarta region. The method of this study shows potential application for identify the formation of volcano activity from 2D structure.

A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

St. John, Peter C.; Kairys, Paul; Das, Dhrubajyoti D.

Particulate matter emissions negatively affect public health and global climate, yet newer fuel-efficient gasoline direct injection engines tend to produce more soot than their port-fuel injection counterparts. Fortunately, the search for sustainable biomass-based fuel blendstocks provides an opportunity to develop fuels that suppress soot formation in more efficient engine designs. However, as emissions tests are experimentally cumbersome and the search space for potential bioblendstocks is vast, new techniques are needed to estimate the sooting tendency of a diverse range of compounds. In this study, we develop a quantitative structure-activity relationship (QSAR) model of sooting tendency based on the experimental yieldmore » sooting index (YSI), which ranks molecules on a scale from n-hexane, 0, to benzene, 100. The model includes a rigorously defined applicability domain, and the predictive performance is checked using both internal and external validation. Model predictions for compounds in the external test set had a median absolute error of ~3 YSI units. An investigation of compounds that are poorly predicted by the model lends new insight into the complex mechanisms governing soot formation. Predictive models of soot formation can therefore be expected to play an increasingly important role in the screening and development of next-generation biofuels.« less

A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure

DOE PAGES

St. John, Peter C.; Kairys, Paul; Das, Dhrubajyoti D.; ...

2017-07-24

Particulate matter emissions negatively affect public health and global climate, yet newer fuel-efficient gasoline direct injection engines tend to produce more soot than their port-fuel injection counterparts. Fortunately, the search for sustainable biomass-based fuel blendstocks provides an opportunity to develop fuels that suppress soot formation in more efficient engine designs. However, as emissions tests are experimentally cumbersome and the search space for potential bioblendstocks is vast, new techniques are needed to estimate the sooting tendency of a diverse range of compounds. In this study, we develop a quantitative structure-activity relationship (QSAR) model of sooting tendency based on the experimental yieldmore » sooting index (YSI), which ranks molecules on a scale from n-hexane, 0, to benzene, 100. The model includes a rigorously defined applicability domain, and the predictive performance is checked using both internal and external validation. Model predictions for compounds in the external test set had a median absolute error of ~3 YSI units. An investigation of compounds that are poorly predicted by the model lends new insight into the complex mechanisms governing soot formation. Predictive models of soot formation can therefore be expected to play an increasingly important role in the screening and development of next-generation biofuels.« less

Amyloidogenesis of Natively Unfolded Proteins

PubMed Central

Uversky, Vladimir N.

2009-01-01

Aggregation and subsequent development of protein deposition diseases originate from conformational changes in corresponding amyloidogenic proteins. The accumulated data support the model where protein fibrillogenesis proceeds via the formation of a relatively unfolded amyloidogenic conformation, which shares many structural properties with the pre-molten globule state, a partially folded intermediate first found during the equilibrium and kinetic (un)folding studies of several globular proteins and later described as one of the structural forms of natively unfolded proteins. The flexibility of this structural form is essential for the conformational rearrangements driving the formation of the core cross-beta structure of the amyloid fibril. Obviously, molecular mechanisms describing amyloidogenesis of ordered and natively unfolded proteins are different. For ordered protein to fibrillate, its unique and rigid structure has to be destabilized and partially unfolded. On the other hand, fibrillogenesis of a natively unfolded protein involves the formation of partially folded conformation; i.e., partial folding rather than unfolding. In this review recent findings are surveyed to illustrate some unique features of the natively unfolded proteins amyloidogenesis. PMID:18537543

Simulating the impact of dust cooling on the statistical properties of the intra-cluster medium

NASA Astrophysics Data System (ADS)

Pointecouteau, Etienne; da Silva, Antonio; Catalano, Andrea; Montier, Ludovic; Lanoux, Joseph; Roncarelli, Mauro; Giard, Martin

2009-08-01

From the first stages of star and galaxy formation, non-gravitational processes such as ram pressure stripping, SNs, galactic winds, AGNs, galaxy-galaxy mergers, etc. lead to the enrichment of the IGM in stars, metals as well as dust, via the ejection of galactic material into the IGM. We know now that these processes shape, side by side with gravitation, the formation and the evolution of structures. We present here hydrodynamic simulations of structure formation implementing the effect of the cooling by dust on large scale structure formation. We focus on the scale of galaxy clusters and study the statistical properties of clusters. Here, we present our results on the TX-M and the LX-M scaling relations which exhibit changes on both the slope and normalization when adding cooling by dust to the standard radiative cooling model. For example, the normalization of the TX-M relation changes only by a maximum of 2% at M=1014M⊙ whereas the normalization of the LX-TX changes by as much as 10% at TX=1keV for models that including dust cooling. Our study shows that the dust is an added non-gravitational process that contributes shaping the thermodynamical state of the hot ICM gas.

A Hybrid Interview Model for Medical School Interviews: Combining Traditional and Multisampling Formats.

PubMed

Bibler Zaidi, Nikki L; Santen, Sally A; Purkiss, Joel A; Teener, Carol A; Gay, Steven E

2016-11-01

Most medical schools have either retained a traditional admissions interview or fully adopted an innovative, multisampling format (e.g., the multiple mini-interview) despite there being advantages and disadvantages associated with each format. The University of Michigan Medical School (UMMS) sought to maximize the strengths associated with both interview formats after recognizing that combining the two approaches had the potential to capture additional, unique information about an applicant. In September 2014, the UMMS implemented a hybrid interview model with six, 6-minute short-form interviews-highly structured scenario-based encounters-and two, 30-minute semistructured long-form interviews. Five core skills were assessed across both interview formats. Overall, applicants and admissions committee members reported favorable reactions to the hybrid model, supporting continued use of the model. The generalizability coefficients for the six-station short-form and the two-interview long-form formats were estimated to be 0.470 and 0.176, respectively. Different skills were more reliably assessed by different interview formats. Scores from each format seemed to be operating independently as evidenced through moderate to low correlations (r = 0.100-0.403) for the same skills measured across different interview formats; however, after correcting for attenuation, these correlations were much higher. This hybrid model will be revised and optimized to capture the skills most reliably assessed by each format. Future analysis will examine validity by determining whether short-form and long-form interview scores accurately measure the skills intended to be assessed. Additionally, data collected from both formats will be used to establish baselines for entering students' competencies.

Computational model of polarized actin cables and cytokinetic actin ring formation in budding yeast

PubMed Central

Tang, Haosu; Bidone, Tamara C.

2015-01-01

The budding yeast actin cables and contractile ring are important for polarized growth and division, revealing basic aspects of cytoskeletal function. To study these formin-nucleated structures, we built a 3D computational model with actin filaments represented as beads connected by springs. Polymerization by formins at the bud tip and bud neck, crosslinking, severing, and myosin pulling, are included. Parameter values were estimated from prior experiments. The model generates actin cable structures and dynamics similar to those of wild type and formin deletion mutant cells. Simulations with increased polymerization rate result in long, wavy cables. Simulated pulling by type V myosin stretches actin cables. Increasing the affinity of actin filaments for the bud neck together with reduced myosin V pulling promotes the formation of a bundle of antiparallel filaments at the bud neck, which we suggest as a model for the assembly of actin filaments to the contractile ring. PMID:26538307

Theoretical model to explain the problem-solving process in physics

NASA Astrophysics Data System (ADS)

Lopez, Carlos

2011-03-01

This work reports a theoretical model developed with the aim to explain the mental mechanisms of knowledge building during the problem-solving process in physics using a hybrid approach of assimilation- formation of concepts. The model has been termed conceptual chains and represents graphic diagrams of conceptual dependency, which have yielded information about the background knowledge required during the learning process, as well as about the formation of diverse structures that correspond to distinct forms of networking concepts Additionally, the conceptual constructs of the model have been classified according to five types of knowledge. Evidence was found about the influence of these structures, as well as of the distinct types of knowledge about the degree of difficulty of the problems. I want to be grateful to Laureate International Universities, Baltimore M.D., USA, for the financing granted for the accomplishment of this work.

A three-dimensional neural spheroid model for capillary-like network formation.

PubMed

Boutin, Molly E; Kramer, Liana L; Livi, Liane L; Brown, Tyler; Moore, Christopher; Hoffman-Kim, Diane

2018-04-01

In vitro three-dimensional neural spheroid models have an in vivo-like cell density, and have the potential to reduce animal usage and increase experimental throughput. The aim of this study was to establish a spheroid model to study the formation of capillary-like networks in a three-dimensional environment that incorporates both neuronal and glial cell types, and does not require exogenous vasculogenic growth factors. We created self-assembled, scaffold-free cellular spheroids using primary-derived postnatal rodent cortex as a cell source. The interactions between relevant neural cell types, basement membrane proteins, and endothelial cells were characterized by immunohistochemistry. Transmission electron microscopy was used to determine if endothelial network structures had lumens. Endothelial cells within cortical spheroids assembled into capillary-like networks with lumens. Networks were surrounded by basement membrane proteins, including laminin, fibronectin and collagen IV, as well as key neurovascular cell types. Existing in vitro models of the cortical neurovascular environment study monolayers of endothelial cells, either on transwell inserts or coating cellular spheroids. These models are not well suited to study vasculogenesis, a process hallmarked by endothelial cell cord formation and subsequent lumenization. The neural spheroid is a new model to study the formation of endothelial cell capillary-like structures in vitro within a high cell density three-dimensional environment that contains both neuronal and glial populations. This model can be applied to investigate vascular assembly in healthy or disease states, such as stroke, traumatic brain injury, or neurodegenerative disorders. Copyright © 2017 Elsevier B.V. All rights reserved.

THE OPEP COARSE-GRAINED PROTEIN MODEL: FROM SINGLE MOLECULES, AMYLOID FORMATION, ROLE OF MACROMOLECULAR CROWDING AND HYDRODYNAMICS TO RNA/DNA COMPLEXES

PubMed Central

Sterpone, Fabio; Melchionna, Simone; Tuffery, Pierre; Pasquali, Samuela; Mousseau, Normand; Cragnolini, Tristan; Chebaro, Yassmine; Saint-Pierre, Jean-Francois; Kalimeri, Maria; Barducci, Alessandro; Laurin, Yohan; Tek, Alex; Baaden, Marc; Nguyen, Phuong Hoang; Derreumaux, Philippe

2015-01-01

The OPEP coarse-grained protein model has been applied to a wide range of applications since its first release 15 years ago. The model, which combines energetic and structural accuracy and chemical specificity, allows studying single protein properties, DNA/RNA complexes, amyloid fibril formation and protein suspensions in a crowded environment. Here we first review the current state of the model and the most exciting applications using advanced conformational sampling methods. We then present the current limitations and a perspective on the on-going developments. PMID:24759934

Preliminary three-dimensional geohydrologic framework of the San Antonio Creek Groundwater Basin, Santa Barbara County, California

NASA Astrophysics Data System (ADS)

Cromwell, G.; Sweetkind, D. S.; O'leary, D. R.

2017-12-01

The San Antonio Creek Groundwater Basin is a rural agricultural area that is heavily dependent on groundwater to meet local water demands. The U.S. Geological Survey (USGS) is working cooperatively with Santa Barbara County and Vandenberg Air Force Base to assess the quantity and quality of the groundwater resources within the basin. As part of this assessment, an integrated hydrologic model that will help stakeholders to effectively manage the water resources in the basin is being developed. The integrated hydrologic model includes a conceptual model of the subsurface geology consisting of stratigraphy and variations in lithology throughout the basin. The San Antonio Creek Groundwater Basin is a relatively narrow, east-west oriented valley that is structurally controlled by an eastward-plunging syncline. Basin-fill material beneath the valley floor consists of relatively coarse-grained, permeable, marine and non-marine sedimentary deposits, which are underlain by fine-grained, low-permeability, marine sedimentary rocks. To characterize the system, surficial and subsurface geohydrologic data were compiled from geologic maps, existing regional geologic models, and lithology and geophysical logs from boreholes, including two USGS multiple-well sites drilled as part of this study. Geohydrologic unit picks and lithologic variations are incorporated into a three-dimensional framework model of the basin. This basin (model) includes six geohydrologic units that follow the structure and stratigraphy of the area: 1) Bedrock - low-permeability marine sedimentary rocks; 2) Careaga Formation - fine to coarse grained near-shore sandstone; 3) Paso Robles Formation, lower portion - sandy-gravely deposits with clay and limestone; 4) Paso Robles Formation, middle portion - clayey-silty deposits; 5) Paso Robles Formation, upper portion - sandy-gravely deposits; and 6) recent Quaternary deposits. Hydrologic data show that the upper and lower portions of the Paso Robles Formation are the primary grou­ndwater-bearing units within the basin, and that the fine-grained layer within this Formation locally restricts vertical groundwater flow.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

PubMed Central

Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.

2015-01-01

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115

Galaxy formation through hierarchical clustering

NASA Astrophysics Data System (ADS)

White, Simon D. M.; Frenk, Carlos S.

1991-09-01

Analytic methods for studying the formation of galaxies by gas condensation within massive dark halos are presented. The present scheme applies to cosmogonies where structure grows through hierarchical clustering of a mixture of gas and dissipationless dark matter. The simplest models consistent with the current understanding of N-body work on dissipationless clustering, and that of numerical and analytic work on gas evolution and cooling are adopted. Standard models for the evolution of the stellar population are also employed, and new models for the way star formation heats and enriches the surrounding gas are constructed. Detailed results are presented for a cold dark matter universe with Omega = 1 and H(0) = 50 km/s/Mpc, but the present methods are applicable to other models. The present luminosity functions contain significantly more faint galaxies than are observed.

Analysis of Immune Complex Structure by Statistical Mechanics and Light Scattering Techniques.

NASA Astrophysics Data System (ADS)

Busch, Nathan Adams

1995-01-01

The size and structure of immune complexes determine their behavior in the immune system. The chemical physics of the complex formation is not well understood; this is due in part to inadequate characterization of the proteins involved, and in part by lack of sufficiently well developed theoretical techniques. Understanding the complex formation will permit rational design of strategies for inhibiting tissue deposition of the complexes. A statistical mechanical model of the proteins based upon the theory of associating fluids was developed. The multipole electrostatic potential for each protein used in this study was characterized for net protein charge, dipole moment magnitude, and dipole moment direction. The binding sites, between the model antigen and antibodies, were characterized for their net surface area, energy, and position relative to the dipole moment of the protein. The equilibrium binding graphs generated with the protein statistical mechanical model compares favorably with experimental data obtained from radioimmunoassay results. The isothermal compressibility predicted by the model agrees with results obtained from dynamic light scattering. The statistical mechanics model was used to investigate association between the model antigen and selected pairs of antibodies. It was found that, in accordance to expectations from thermodynamic arguments, the highest total binding energy yielded complex distributions which were skewed to higher complex size. From examination of the simulated formation of ring structures from linear chain complexes, and from the joint shape probability surfaces, it was found that ring configurations were formed by the "folding" of linear chains until the ends are within binding distance. By comparing the single antigen/two antibody system which differ only in their respective binding site locations, it was found that binding site location influences complex size and shape distributions only when ring formation occurs. The internal potential energy of a ring complex is considerably less than that of the non-associating system; therefore the ring complexes are quite stable and show no evidence of breaking, and collapsing into smaller complexes. The ring formation will occur only in systems where the total free energy of each complex may be minimized. Thus, ring formation will occur even though entropically unfavorable conformations result if the total free energy can be minimized by doing so.

Gravity Field of the Orientale Basin from the Gravity Recovery and Interior Laboratory Mission

NASA Technical Reports Server (NTRS)

Zuber, Maria T.; Smith, David E.; Neumann, Gregory A.; Goossens, Sander; Andrews-Hanna, Jeffrey C.; Head, James W.; Kiefer, Walter S.; Asmar, Sami W.; Konopliv, Alexander S.; Lemoine, Frank G.;

Adding Hierarchical Objects to Relational Database General-Purpose XML-Based Information Managements

NASA Technical Reports Server (NTRS)

Lin, Shu-Chun; Knight, Chris; La, Tracy; Maluf, David; Bell, David; Tran, Khai Peter; Gawdiak, Yuri

2006-01-01

NETMARK is a flexible, high-throughput software system for managing, storing, and rapid searching of unstructured and semi-structured documents. NETMARK transforms such documents from their original highly complex, constantly changing, heterogeneous data formats into well-structured, common data formats in using Hypertext Markup Language (HTML) and/or Extensible Markup Language (XML). The software implements an object-relational database system that combines the best practices of the relational model utilizing Structured Query Language (SQL) with those of the object-oriented, semantic database model for creating complex data. In particular, NETMARK takes advantage of the Oracle 8i object-relational database model using physical-address data types for very efficient keyword searches of records across both context and content. NETMARK also supports multiple international standards such as WEBDAV for drag-and-drop file management and SOAP for integrated information management using Web services. The document-organization and -searching capabilities afforded by NETMARK are likely to make this software attractive for use in disciplines as diverse as science, auditing, and law enforcement.

Quantifying structural states of soft mudrocks

NASA Astrophysics Data System (ADS)

Li, B.; Wong, R. C. K.

2016-05-01

In this paper, a cm model is proposed to quantify structural states of soft mudrocks, which are dependent on clay fractions and porosities. Physical properties of natural and reconstituted soft mudrock samples are used to derive two parameters in the cm model. With the cm model, a simplified homogenization approach is proposed to estimate geomechanical properties and fabric orientation distributions of soft mudrocks based on the mixture theory. Soft mudrocks are treated as a mixture of nonclay minerals and clay-water composites. Nonclay minerals have a high stiffness and serve as a structural framework of mudrocks when they have a high volume fraction. Clay-water composites occupy the void space among nonclay minerals and serve as an in-fill matrix. With the increase of volume fraction of clay-water composites, there is a transition in the structural state from the state of framework supported to the state of matrix supported. The decreases in shear strength and pore size as well as increases in compressibility and anisotropy in fabric are quantitatively related to such transition. The new homogenization approach based on the proposed cm model yields better performance evaluation than common effective medium modeling approaches because the interactions among nonclay minerals and clay-water composites are considered. With wireline logging data, the cm model is applied to quantify the structural states of Colorado shale formations at different depths in the Cold Lake area, Alberta, Canada. Key geomechancial parameters are estimated based on the proposed homogenization approach and the critical intervals with low strength shale formations are identified.

Root induced changes of effective 1D hydraulic properties in a soil column.

PubMed

Scholl, P; Leitner, D; Kammerer, G; Loiskandl, W; Kaul, H-P; Bodner, G

Roots are essential drivers of soil structure and pore formation. This study aimed at quantifying root induced changes of the pore size distribution (PSD). The focus was on the extent of clogging vs. formation of pores during active root growth. Parameters of Kosugi's lognormal PSD model were determined by inverse estimation in a column experiment with two cover crops (mustard, rye) and an unplanted control. Pore dynamics were described using a convection-dispersion like pore evolution model. Rooted treatments showed a wider range of pore radii with increasing volumes of large macropores >500 μm and micropores <2.5 μm, while fine macropores, mesopores and larger micropores decreased. The non-rooted control showed narrowing of the PSD and reduced porosity over all radius classes. The pore evolution model accurately described root induced changes, while structure degradation in the non-rooted control was not captured properly. Our study demonstrated significant short term root effects with heterogenization of the pore system as dominant process of root induced structure formation. Pore clogging is suggested as a partial cause for reduced pore volume. The important change in micro- and large macropores however indicates that multiple mechanic and biochemical processes are involved in root-pore interactions.

Multiple-scale structures: from Faraday waves to soft-matter quasicrystals.

PubMed

Savitz, Samuel; Babadi, Mehrtash; Lifshitz, Ron

2018-05-01

For many years, quasicrystals were observed only as solid-state metallic alloys, yet current research is now actively exploring their formation in a variety of soft materials, including systems of macromolecules, nanoparticles and colloids. Much effort is being invested in understanding the thermodynamic properties of these soft-matter quasicrystals in order to predict and possibly control the structures that form, and hopefully to shed light on the broader yet unresolved general questions of quasicrystal formation and stability. Moreover, the ability to control the self-assembly of soft quasicrystals may contribute to the development of novel photonics or other applications based on self-assembled metamaterials. Here a path is followed, leading to quantitative stability predictions, that starts with a model developed two decades ago to treat the formation of multiple-scale quasiperiodic Faraday waves (standing wave patterns in vibrating fluid surfaces) and which was later mapped onto systems of soft particles, interacting via multiple-scale pair potentials. The article reviews, and substantially expands, the quantitative predictions of these models, while correcting a few discrepancies in earlier calculations, and presents new analytical methods for treating the models. In so doing, a number of new stable quasicrystalline structures are found with octagonal, octadecagonal and higher-order symmetries, some of which may, it is hoped, be observed in future experiments.

Structure and Crystallization of Alkaline-Earth Aluminosilicate Glasses: Prevention of the Alumina-Avoidance Principle.

PubMed

Allu, Amarnath R; Gaddam, Anuraag; Ganisetti, Sudheer; Balaji, Sathravada; Siegel, Renée; Mather, Glenn C; Fabian, Margit; Pascual, Maria J; Ditaranto, Nicoletta; Milius, Wolfgang; Senker, Jürgen; Agarkov, Dmitrii A; Kharton, Vladislav V; Ferreira, José M F

2018-05-03

Aluminosilicate glasses are considered to follow the Al-avoidance principle, which states that Al-O-Al linkages are energetically less favorable, such that, if there is a possibility for Si-O-Al linkages to occur in a glass composition, Al-O-Al linkages are not formed. The current paper shows that breaching of the Al-avoidance principle is essential for understanding the distribution of network-forming AlO 4 and SiO 4 structural units in alkaline-earth aluminosilicate glasses. The present study proposes a new modified random network (NMRN) model, which accepts Al-O-Al linkages for aluminosilicate glasses. The NMRN model consists of two regions, a network structure region (NS-Region) composed of well-separated homonuclear and heteronuclear framework species and a channel region (C-Region) of nonbridging oxygens (NBOs) and nonframework cations. The NMRN model accounts for the structural changes and devitrification behavior of aluminosilicate glasses. A parent Ca- and Al-rich melilite-based CaO-MgO-Al 2 O 3 -SiO 2 (CMAS) glass composition was modified by substituting MgO for CaO and SiO 2 for Al 2 O 3 to understand variations in the distribution of network-forming structural units in the NS-region and devitrification behavior upon heat treating. The structural features of the glass and glass-ceramics (GCs) were meticulously assessed by advanced characterization techniques including neutron diffraction (ND), powder X-ray diffraction (XRD), 29 Si and 27 Al magic angle spinning (MAS)-nuclear magnetic resonance (NMR), and in situ Raman spectroscopy. ND revealed the formation of SiO 4 and AlO 4 tetrahedral units in all the glass compositions. Simulations of chemical glass compositions based on deconvolution of 29 Si MAS NMR spectral analysis indicate the preferred formation of Si-O-Al over Si-O-Si and Al-O-Al linkages and the presence of a high concentration of nonbridging oxygens leading to the formation of a separate NS-region containing both SiO 4 and AlO 4 tetrahedra (Si/Al) (heteronuclear) in addition to the presence of Al [4] -O-Al [4] bonds; this region coexists with a predominantly SiO 4 -containing (homonuclear) NS-region. In GCs, obtained after heat treatment at 850 °C for 250 h, the formation of crystalline phases, as revealed from Rietveld refinement of XRD data, may be understood on the basis of the distribution of SiO 4 and AlO 4 structural units in the NS-region. The in situ Raman spectra of the GCs confirmed the formation of a Si/Al structural region, as well as indicating interaction between the Al/Si region and SiO 4 -rich region at higher temperatures, leading to the formation of additional crystalline phases.

"Horseshoe" Structures in the Debris Disks of Planet-Hosting Binary Stars

NASA Astrophysics Data System (ADS)

Demidova, T. V.

2018-03-01

The formation of a planetary system from the protoplanetary disk leads to destruction of the latter; however, a debris disk can remain in the form of asteroids and cometary material. The motion of planets can cause the formation of coorbital structures from the debris disk matter. Previous calculations have shown that such a ring-like structure is more stable if there is a binary star in the center of the system, as opposed to a single star. To analyze the properties of the coorbital structure, we have calculated a grid of models of binary star systems with a circumbinary planet moving in a planetesimal disk. The calculations are performed considering circular orbits of the stars and the planet; the mass and position of the planet, as well as the mass ratio of the stars, are varied. The analysis of the models shows that the width of the coorbital ring and its stability significantly depend on the initial parameters of the problem. Additionally, the empirical dependences of the width of the coorbital structure on the parameters of the system have been obtained, and the parameters of the models with the most stable coorbital structures have been determined. The results of the present study can be used for the search of planets around binary stars with debris disks.

Early Family Formation among White, Black, and Mexican American Women

ERIC Educational Resources Information Center

Landale, Nancy S.; Schoen, Robert; Daniels, Kimberly

2010-01-01

Using data from Waves I and III of Add Health, this study examines early family formation among 6,144 White, Black, and Mexican American women. Drawing on cultural and structural perspectives, models of the first and second family transitions (cohabitation, marriage, or childbearing) are estimated using discrete-time multinomial logistic…

Support vector regression-guided unravelling: antioxidant capacity and quantitative structure-activity relationship predict reduction and promotion effects of flavonoids on acrylamide formation

PubMed Central

Huang, Mengmeng; Wei, Yan; Wang, Jun; Zhang, Yu

2016-01-01

We used the support vector regression (SVR) approach to predict and unravel reduction/promotion effect of characteristic flavonoids on the acrylamide formation under a low-moisture Maillard reaction system. Results demonstrated the reduction/promotion effects by flavonoids at addition levels of 1–10000 μmol/L. The maximal inhibition rates (51.7%, 68.8% and 26.1%) and promote rates (57.7%, 178.8% and 27.5%) caused by flavones, flavonols and isoflavones were observed at addition levels of 100 μmol/L and 10000 μmol/L, respectively. The reduction/promotion effects were closely related to the change of trolox equivalent antioxidant capacity (ΔTEAC) and well predicted by triple ΔTEAC measurements via SVR models (R: 0.633–0.900). Flavonols exhibit stronger effects on the acrylamide formation than flavones and isoflavones as well as their O-glycosides derivatives, which may be attributed to the number and position of phenolic and 3-enolic hydroxyls. The reduction/promotion effects were well predicted by using optimized quantitative structure-activity relationship (QSAR) descriptors and SVR models (R: 0.926–0.994). Compared to artificial neural network and multi-linear regression models, SVR models exhibited better fitting performance for both TEAC-dependent and QSAR descriptor-dependent predicting work. These observations demonstrated that the SVR models are competent for predicting our understanding on the future use of natural antioxidants for decreasing the acrylamide formation. PMID:27586851

Support vector regression-guided unravelling: antioxidant capacity and quantitative structure-activity relationship predict reduction and promotion effects of flavonoids on acrylamide formation

NASA Astrophysics Data System (ADS)

Huang, Mengmeng; Wei, Yan; Wang, Jun; Zhang, Yu

2016-09-01

We used the support vector regression (SVR) approach to predict and unravel reduction/promotion effect of characteristic flavonoids on the acrylamide formation under a low-moisture Maillard reaction system. Results demonstrated the reduction/promotion effects by flavonoids at addition levels of 1-10000 μmol/L. The maximal inhibition rates (51.7%, 68.8% and 26.1%) and promote rates (57.7%, 178.8% and 27.5%) caused by flavones, flavonols and isoflavones were observed at addition levels of 100 μmol/L and 10000 μmol/L, respectively. The reduction/promotion effects were closely related to the change of trolox equivalent antioxidant capacity (ΔTEAC) and well predicted by triple ΔTEAC measurements via SVR models (R: 0.633-0.900). Flavonols exhibit stronger effects on the acrylamide formation than flavones and isoflavones as well as their O-glycosides derivatives, which may be attributed to the number and position of phenolic and 3-enolic hydroxyls. The reduction/promotion effects were well predicted by using optimized quantitative structure-activity relationship (QSAR) descriptors and SVR models (R: 0.926-0.994). Compared to artificial neural network and multi-linear regression models, SVR models exhibited better fitting performance for both TEAC-dependent and QSAR descriptor-dependent predicting work. These observations demonstrated that the SVR models are competent for predicting our understanding on the future use of natural antioxidants for decreasing the acrylamide formation.

Mechanism of ultrasonic energy-assisted formation of V-, Y-shaped nano-structures in conjugated polymers.

PubMed

Majumdar, D; Maiti, R P; Basu, S; Saha, S K

2009-12-01

Recently, hydrocarbon-nanostructures from organic solvent using ultrasonic energy were reported. However, their formation-dynamics remained unexplored. Here, we describe a new technique to synthesize controlled nanostructures (V-, Y-shape) from nanorods of conducting polyaniline applying ultrasonic energy. To characterize the conducting state (emaraldine) of these polyaniline nanorods, electrical measurements have been carried out from which it is seen that there is a crossover from metallic to semiconductor as temperature increases. The observed crossover has been explained by the core-shell structure of the nanorods with core resistivity much higher than the shell resistivity. The nonlinear current-voltage behavior is attributed to the formation of alternate ordered/disordered chain segments along the length of the nanorods. We also propose a model to explore the mechanism of formation of these V-, Y-shaped nanostructures. It is believed that bubble-formation occurs in liquid due to ultrasonic vibration; and asymmetry in the bubble is created when formed near the solid surface leading to jet formation. Liquid jets of collapsing bubble move with incredible velocity (400 km/h); collide with the nanorod to cause fragmentations followed by V-, Y-shaped structure formation when the imparted kinetic energy of jets is comparable with elastic energy of fragments.

A theoretical study of the omega-phase transformation in metals

NASA Astrophysics Data System (ADS)

Sanati, Mahdi

I have studied the formation of o-phase from electronic and mesoscopic (domain wall) points of view. To study the formation of domain walls, I have extended the Landau model of Cook for the o-phase transition by including a spatial gradient (Ginzburg) term of the scalar order parameter. In general, the Landau free energy is an asymmetric double-well potential. From the variational derivative of the total free energy I obtained a static equilibrium condition. By solving this equation for different physical parameters and boundary conditions, I obtained different quasi-one-dimensional soliton-like solutions. These solutions correspond to three different types of domain walls between the o-phase and the beta-matrix. These results are used to model the formation of the o-phase in bcc Ti. Canonical band model and first principles calculations confirmed the instability of the bcc-phase of group III and IV transition metals with respect to the o-phase transformation. I showed that the d-electron density is the controlling parameter for this type of the transformation. Also the possibility of formation of the o-phase for rare earth metals is discussed. First-principles full-potential linear muffin-tin orbital method (FPLMTO) calculations are performed for o-type displacement of the atoms to study the formation of the o-phase in TiAl and Ti 3Al2Nb alloys. The results of my calculations showed an instability in ordered B2 TiAl structure with respect to the o-phase when one third of the Al atoms are replaced by Nb atoms. These phenomena are explained, first by symmetry arguments; then a pair potential model is used to illustrate this instability based on interactions between different pair of atoms derived from the electronic structure. In addition, importance of the atomic arrangements on the structural stability of the Ti3Al2 Nb system is discussed.

A General Precipitation-limited L X–T–R Relation among Early-type Galaxies

NASA Astrophysics Data System (ADS)

Voit, G. Mark; Ma, C. P.; Greene, J.; Goulding, A.; Pandya, V.; Donahue, M.; Sun, M.

2018-01-01

The relation between X-ray luminosity (L X) and ambient gas temperature (T) among massive galactic systems is an important cornerstone of both observational cosmology and galaxy-evolution modeling. In the most massive galaxy clusters, the relation is determined primarily by cosmological structure formation. In less massive systems, it primarily reflects the feedback response to radiative cooling of circumgalactic gas. Here we present a simple but powerful model for the L X–T relation as a function of physical aperture R within which those measurements are made. The model is based on the precipitation framework for AGN feedback and assumes that the circumgalactic medium is precipitation-regulated at small radii and limited by cosmological structure formation at large radii. We compare this model with many different data sets and show that it successfully reproduces the slope and upper envelope of the L X–T–R relation over the temperature range from ∼0.2 keV through ≳ 10 {keV}. Our findings strongly suggest that the feedback mechanisms responsible for regulating star formation in individual massive galaxies have much in common with the precipitation-triggered feedback that appears to regulate galaxy-cluster cores.

Dust in brown dwarfs and extrasolar planets. V. Cloud formation in carbon- and oxygen-rich environments

NASA Astrophysics Data System (ADS)

Helling, Ch.; Tootill, D.; Woitke, P.; Lee, G.

2017-07-01

Context. Recent observations indicate potentially carbon-rich (C/O > 1) exoplanet atmospheres. Spectral fitting methods for brown dwarfs and exoplanets have invoked the C/O ratio as additional parameter but carbon-rich cloud formation modeling is a challenge for the models applied. The determination of the habitable zone for exoplanets requires the treatment of cloud formation in chemically different regimes. Aims: We aim to model cloud formation processes for carbon-rich exoplanetary atmospheres. Disk models show that carbon-rich or near-carbon-rich niches may emerge and cool carbon planets may trace these particular stages of planetary evolution. Methods: We extended our kinetic cloud formation model by including carbon seed formation and the formation of C[s], TiC[s], SiC[s], KCl[s], and MgS[s] by gas-surface reactions. We solved a system of dust moment equations and element conservation for a prescribed Drift-Phoenixatmosphere structure to study how a cloud structure would change with changing initial C/O0 = 0.43...10.0. Results: The seed formation efficiency is lower in carbon-rich atmospheres than in oxygen-rich gases because carbon is a very effective growth species. The consequence is that fewer particles make up a cloud if C/O0 > 1. The cloud particles are smaller in size than in an oxygen-rich atmosphere. An increasing initial C/O ratio does not revert this trend because a much greater abundance of condensible gas species exists in a carbon-rich environment. Cloud particles are generally made of a mix of materials: carbon dominates if C/O0 > 1 and silicates dominate if C/O0 < 1. A carbon content of 80-90% carbon is reached only in extreme cases where C/O0 = 3.0 or 10.0. Conclusions: Carbon-rich atmospheres form clouds that are made of particles of height-dependent mixed compositions, sizes and numbers. The remaining gas phase is far less depleted than in an oxygen-rich atmosphere. Typical tracer molecules are HCN and C2H2 in combination with a featureless, smooth continuum due to a carbonaceous cloud cover, unless the cloud particles become crystalline.

Structural framework and Mesozoic Cenozoic evolution of Ponta Grossa Arch, Paraná Basin, southern Brazil

NASA Astrophysics Data System (ADS)

Strugale, Michael; Rostirolla, Sidnei Pires; Mancini, Fernando; Portela Filho, Carlos Vieira; Ferreira, Francisco José Fonseca; de Freitas, Rafael Corrêa

2007-09-01

The integration of structural analyses of outcrops, aerial photographs, satellite images, aeromagnetometric data, and digital terrain models can establish the structural framework and paleostress trends related to the evolution of Ponta Grossa Arch, one of the most important structures of the Paraná Basin in southern Brazil. In the study area, the central-northern region of Paraná State, Brazil, the arch crosses outcropping areas of the Pirambóia, Botucatu, and Serra Geral Formations (São Bento Group, Mesozoic). The Pirambóia and Botucatu Formations are composed of quartz sandstones and subordinated siltstones. The Serra Geral Formation comprises tholeiitic basalt lava flows and associated intrusive rocks. Descriptive and kinematic structural analyses reveal the imprint of two brittle deformation phases: D1, controlled by the activation of an extensional system of regional faults that represent a progressive deformation that generated discontinuous brittle structures and dike swarm emplacement along a NW-SE trend, and D2, which was controlled by a strike-slip (transtensional) deformation system, probably of Late Cretaceous-Tertiary age, responsible for important fault reactivation along dykes and deformation bands in sandstones.

SPONTANEOUS FORMATION OF SURFACE MAGNETIC STRUCTURE FROM LARGE-SCALE DYNAMO IN STRONGLY STRATIFIED CONVECTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masada, Youhei; Sano, Takayoshi, E-mail: ymasada@auecc.aichi-edu.ac.jp, E-mail: sano@ile.osaka-u.ac.jp

We report the first successful simulation of spontaneous formation of surface magnetic structures from a large-scale dynamo by strongly stratified thermal convection in Cartesian geometry. The large-scale dynamo observed in our strongly stratified model has physical properties similar to those in earlier weakly stratified convective dynamo simulations, indicating that the α {sup 2}-type mechanism is responsible for the dynamo. In addition to the large-scale dynamo, we find that large-scale structures of the vertical magnetic field are spontaneously formed in the convection zone (CZ) surface only in cases with a strongly stratified atmosphere. The organization of the vertical magnetic field proceedsmore » in the upper CZ within tens of convective turnover time and band-like bipolar structures recurrently appear in the dynamo-saturated stage. We consider several candidates to be possibly be the origin of the surface magnetic structure formation, and then suggest the existence of an as-yet-unknown mechanism for the self-organization of the large-scale magnetic structure, which should be inherent in the strongly stratified convective atmosphere.« less

Formation of self-organized domain structures with charged domain walls in lithium niobate with surface layer modified by proton exchange

NASA Astrophysics Data System (ADS)

Shur, V. Ya.; Akhmatkhanov, A. R.; Chuvakova, M. A.; Dolbilov, M. A.; Zelenovskiy, P. S.; Lobov, A. I.

2017-03-01

We have studied the self-organized dendrite domain structures appeared as a result of polarization reversal in the uniform field in lithium niobate single crystals with the artificial surface layer created by proton exchange. We have revealed the self-organized sub-micron scale dendrite domain patterns consisting of domain stripes oriented along the X crystallographic directions separated by arrays of dashed residual domains at the surface by scanning probe microscopy. Raman confocal microscopy allowed visualizing the quasi-regular dendrite domain structures with similar geometry in the vicinity of both polar surfaces. The depth of the structure was about 20 μm for Z+ polar surface and 70 μm for Z- one. According to the proposed mechanism, the dendrite structure formation at the surface was related to the ineffective screening of the residual depolarization field. The computer simulation of the structure formation based on the cellular automata model with probabilistic switching rule proved the eligibility of the proposed scheme, the simulated dendrite domain patterns at various depths being similar to the experimental ones.

Failures no More: The Radical Consequences of Realistic Stellar Feedback for Dwarf Galaxies, the Milky Way, and Reionization

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.

2016-06-01

Many of the most fundamental unsolved questions in star and galaxy formation revolve around star formation and "feedback" from massive stars, in-extricably linking galaxy formation and stellar evolution. I'll present simulations with un-precedented resolution of Milky-Way (MW) mass galaxies, followed cosmologically to redshift zero. For the first time, these simulations resolve the internal structure of small dwarf satellites around a MW-like host, with detailed models for stellar evolution including radiation pressure, supernovae, stellar winds, and photo-heating. I'll show that, without fine-tuning, these feedback processes naturally resolve the "missing satellites," "too big to fail," and "cusp-core" problems, and produce realistic galaxy populations. At high redshifts however, the realistic ISM structure predicted, coupled to standard stellar population models, naively leads to the prediction that only ~1-2% of ionizing photons can ever escape galaxies, insufficient to ionize the Universe. But these models assume all stars are single: if we account for binary evolution, the escape fraction increases dramatically to ~20% for the small, low-metallicity galaxies believed to ionize the Universe.

A systematic search for dwarf counterparts to ultra compact high velocity clouds

NASA Astrophysics Data System (ADS)

Bennet, Paul; Sand, David J.; Crnojevic, Denija; Strader, Jay

2015-01-01

Observations of the Universe on scales smaller than typical, massive galaxies challenge the standard Lambda Cold Dark Matter paradigm for structure formation. It is thus imperative to discover and characterize the faintest dwarf galaxy systems, not just within the Local Group, but in relatively isolated environments as well in order to properly connect them with models of structure formation. Here we report on a systematic search of public ultraviolet and optical archives for dwarf galaxy counterparts to so-called Ultra Compact High Velocity Clouds (UCHVCs), which are compact, isolated HI sources recently found in the Galactic Arecibo L-band Feed Array-HI (GALFA-HI) and Arecibo Legacy Fast ALFA (ALFALFA-HI) surveys. Our search has uncovered at least three strong dwarf galaxy candidates, and we present their inferred star formation rate and structural properties here.

Effects of Complex System Structure and External Field in Opinion Formation

NASA Astrophysics Data System (ADS)

Guo, Long; Cai, Xu

Around us, the society structure and external field, such as government policy, the newspaper, the internet and other mass media, play a special role in shaping the attitudes, beliefs and public opinion. For studying the role of the society structure and the external field, we propose a new opinion model based on the former models. With computer simulations of opinion dynamics, we find that the smaller the clustering coefficient and the society size, the easier the consensus phase is reached and other interesting results.

User's guide for MAGIC-Meteorologic and hydrologic genscn (generate scenarios) input converter

USGS Publications Warehouse

Ortel, Terry W.; Martin, Angel

2010-01-01

Meteorologic and hydrologic data used in watershed modeling studies are collected by various agencies and organizations, and stored in various formats. Data may be in a raw, un-processed format with little or no quality control, or may be checked for validity before being made available. Flood-simulation systems require data in near real-time so that adequate flood warnings can be made. Additionally, forecasted data are needed to operate flood-control structures to potentially mitigate flood damages. Because real-time data are of a provisional nature, missing data may need to be estimated for use in floodsimulation systems. The Meteorologic and Hydrologic GenScn (Generate Scenarios) Input Converter (MAGIC) can be used to convert data from selected formats into the Hydrologic Simulation System-Fortran hourly-observations format for input to a Watershed Data Management database, for use in hydrologic modeling studies. MAGIC also can reformat the data to the Full Equations model time-series format, for use in hydraulic modeling studies. Examples of the application of MAGIC for use in the flood-simulation system for Salt Creek in northeastern Illinois are presented in this report.

A New Comprehensive Model for Crustal and Upper Mantle Structure of the European Plate

NASA Astrophysics Data System (ADS)

Morelli, A.; Danecek, P.; Molinari, I.; Postpischl, L.; Schivardi, R.; Serretti, P.; Tondi, M. R.

2009-12-01

We present a new comprehensive model of crustal and upper mantle structure of the whole European Plate — from the North Atlantic ridge to Urals, and from North Africa to the North Pole — describing seismic speeds (P and S) and density. Our description of crustal structure merges information from previous studies: large-scale compilations, seismic prospection, receiver functions, inversion of surface wave dispersion measurements and Green functions from noise correlation. We use a simple description of crustal structure, with laterally-varying sediment and cristalline layers thickness and seismic parameters. Most original information refers to P-wave speed, from which we derive S speed and density from scaling relations. This a priori crustal model by itself improves the overall fit to observed Bouguer anomaly maps, as derived from GRACE satellite data, over CRUST2.0. The new crustal model is then used as a constraint in the inversion for mantle shear wave speed, based on fitting Love and Rayleigh surface wave dispersion. In the inversion for transversely isotropic mantle structure, we use group speed measurements made on European event-to-station paths, and use a global a priori model (S20RTS) to ensure fair rendition of earth structure at depth and in border areas with little coverage from our data. The new mantle model sensibly improves over global S models in the imaging of shallow asthenospheric (slow) anomalies beneath the Alpine mobile belt, and fast lithospheric signatures under the two main Mediterranean subduction systems (Aegean and Tyrrhenian). We map compressional wave speed inverting ISC travel times (reprocessed by Engdahl et al.) with a non linear inversion scheme making use of finite-difference travel time calculation. The inversion is based on an a priori model obtained by scaling the 3D mantle S-wave speed to P. The new model substantially confirms images of descending lithospheric slabs and back-arc shallow asthenospheric regions, shown in other more local high-resolution tomographic studies, but covers the whole range of the European Plate. We also obtain three-dimensional mantle density structure by inversion of GRACE Bouguer anomalies locally adjusting density and the scaling relation between seismic wave speeds and density. We validate the new comprehensive model through comparison of recorded seismograms with numerical simulations based on SPECFEM3D. This work is a contribution towards the definition of a reference earth model for Europe. To this extent, in order to improve model dissemination and comparison, we propose the adoption of a common exchange format for tomographic earth models based on JSON, a lightweight data-interchange format supported by most high-level programming languages. We provide tools for manipulating and visualising models, described in this standard format, in Google Earth and GEON IDV.

DOE Office of Scientific and Technical Information (OSTI.GOV)

John F. Schabron; A. Troy Pauli; Joseph F. Rovani Jr.

The dispersed particle solution model of petroleum residua structure was used to develop predictors for pyrolytic coke formation. Coking Indexes were developed in prior years that measure how near a pyrolysis system is to coke formation during the coke formation induction period. These have been demonstrated to be universally applicable for residua regardless of the source of the material. Coking onset is coincidental with the destruction of the ordered structure and the formation of a multiphase system. The amount of coke initially formed appears to be a function of the free solvent volume of the original residua. In the currentmore » work, three-dimensional coke make predictability maps were developed at 400 C, 450 C, and 500 C (752 F, 842 F, and 932 F). These relate residence time and free solvent volume to the amount of coke formed at a particular pyrolysis temperature. Activation energies for two apparent types of zero-order coke formation reactions were estimated. The results provide a new tool for ranking residua, gauging proximity to coke formation, and predicting initial coke make tendencies.« less

The structure and evolution of galacto-detonation waves - Some analytic results in sequential star formation models of spiral galaxies

NASA Technical Reports Server (NTRS)

Cowie, L. L.; Rybicki, G. B.

1982-01-01

Waves of star formation in a uniform, differentially rotating disk galaxy are treated analytically as a propagating detonation wave front. It is shown, that if single solitary waves could be excited, they would evolve asymptotically to one of two stable spiral forms, each of which rotates with a fixed pattern speed. Simple numerical solutions confirm these results. However, the pattern of waves that develop naturally from an initially localized disturbance is more complex and dies out within a few rotation periods. These results suggest a conclusive observational test for deciding whether sequential star formation is an important determinant of spiral structure in some class of galaxies.

Formation of structures around HII regions: ionization feedback from massive stars

NASA Astrophysics Data System (ADS)

Tremblin, P.; Audit, E.; Minier, V.; Schmidt, W.; Schneider, N.

2015-03-01

We present a new model for the formation of dense clumps and pillars around HII regions based on shocks curvature at the interface between a HII region and a molecular cloud. UV radiation leads to the formation of an ionization front and of a shock ahead. The gas is compressed between them forming a dense shell at the interface. This shell may be curved due to initial interface or density modulation caused by the turbulence of the molecular cloud. Low curvature leads to instabilities in the shell that form dense clumps while sufficiently curved shells collapse on itself to form pillars. When turbulence is high compared to the ionized-gas pressure, bubbles of cold gas have sufficient kinetic energy to penetrate into the HII region and detach themselves from the parent cloud, forming cometary globules. Using computational simulations, we show that these new models are extremely efficient to form dense clumps and stable and growing elongated structures, pillars, in which star formation might occur (see Tremblin et al. 2012a). The inclusion of turbulence in the model shows its importance in the formation of cometary globules (see Tremblin et al. 2012b). Globally, the density enhancement in the simulations is of one or two orders of magnitude higher than the density enhancement of the classical ``collect and collapse`` scenario. The code used for the simulation is the HERACLES code, that comprises hydrodynamics with various equation of state, radiative transfer, gravity, cooling and heating. Our recent observations with Herschel (see Schneider et al. 2012a) and SOFIA (see Schneider et al. 2012b) and additional Spitzer data archives revealed many more of these structures in regions where OB stars have already formed such as the Rosette Nebula, Cygnus X, M16 and Vela, suggesting that the UV radiation from massive stars plays an important role in their formation. We present a first comparison between the simulations described above and recent observations of these regions.

Representing environment-induced helix-coil transitions in a coarse grained peptide model

NASA Astrophysics Data System (ADS)

Dalgicdir, Cahit; Globisch, Christoph; Sayar, Mehmet; Peter, Christine

2016-10-01

Coarse grained (CG) models are widely used in studying peptide self-assembly and nanostructure formation. One of the recurrent challenges in CG modeling is the problem of limited transferability, for example to different thermodynamic state points and system compositions. Understanding transferability is generally a prerequisite to knowing for which problems a model can be reliably used and predictive. For peptides, one crucial transferability question is whether a model reproduces the molecule's conformational response to a change in its molecular environment. This is of particular importance since CG peptide models often have to resort to auxiliary interactions that aid secondary structure formation. Such interactions take care of properties of the real system that are per se lost in the coarse graining process such as dihedral-angle correlations along the backbone or backbone hydrogen bonding. These auxiliary interactions may then easily overstabilize certain conformational propensities and therefore destroy the ability of the model to respond to stimuli and environment changes, i.e. they impede transferability. In the present paper we have investigated a short peptide with amphiphilic EALA repeats which undergoes conformational transitions between a disordered and a helical state upon a change in pH value or due to the presence of a soft apolar/polar interface. We designed a base CG peptide model that does not carry a specific (backbone) bias towards a secondary structure. This base model was combined with two typical approaches of ensuring secondary structure formation, namely a C α -C α -C α -C α pseudodihedral angle potential or a virtual site interaction that mimics hydrogen bonding. We have investigated the ability of the two resulting CG models to represent the environment-induced conformational changes in the helix-coil equilibrium of EALA. We show that with both approaches a CG peptide model can be obtained that is environment-transferable and that correctly represents the peptide's conformational response to different stimuli compared to atomistic reference simulations. The two types of auxiliary interactions lead to different kinetic behavior as well as to different structural properties for fully formed helices and folding intermediates, and we discuss the advantages and disadvantages of these approaches.

Structural insights into the histone H1-nucleosome complex

PubMed Central

Zhou, Bing-Rui; Feng, Hanqiao; Kato, Hidenori; Dai, Liang; Yang, Yuedong; Zhou, Yaoqi; Bai, Yawen

2013-01-01

Linker H1 histones facilitate formation of higher-order chromatin structures and play important roles in various cell functions. Despite several decades of effort, the structural basis of how H1 interacts with the nucleosome remains elusive. Here, we investigated Drosophila H1 in complex with the nucleosome, using solution nuclear magnetic resonance spectroscopy and other biophysical methods. We found that the globular domain of H1 bridges the nucleosome core and one 10-base pair linker DNA asymmetrically, with its α3 helix facing the nucleosomal DNA near the dyad axis. Two short regions in the C-terminal tail of H1 and the C-terminal tail of one of the two H2A histones are also involved in the formation of the H1–nucleosome complex. Our results lead to a residue-specific structural model for the globular domain of the Drosophila H1 in complex with the nucleosome, which is different from all previous experiment-based models and has implications for chromatin dynamics in vivo. PMID:24218562

Fibrillation mechanism of a model intrinsically disordered protein revealed by 2D correlation deep UV resonance Raman spectroscopy.

PubMed

Sikirzhytski, Vitali; Topilina, Natalya I; Takor, Gaius A; Higashiya, Seiichiro; Welch, John T; Uversky, Vladimir N; Lednev, Igor K

2012-05-14

Understanding of numerous biological functions of intrinsically disordered proteins (IDPs) is of significant interest to modern life science research. A large variety of serious debilitating diseases are associated with the malfunction of IDPs including neurodegenerative disorders and systemic amyloidosis. Here we report on the molecular mechanism of amyloid fibrillation of a model IDP (YE8) using 2D correlation deep UV resonance Raman spectroscopy. YE8 is a genetically engineered polypeptide, which is completely unordered at neutral pH yet exhibits all properties of a fibrillogenic protein at low pH. The very first step of the fibrillation process involves structural rearrangements of YE8 at the global structure level without the detectable appearance of secondary structural elements. The formation of β-sheet species follows the global structural changes and proceeds via the simultaneous formation of turns and β-strands. The kinetic mechanism revealed is an important new contribution to understanding of the general fibrillation mechanism proposed for IDP.

Self-assembled indium arsenide quantum dots: Structure, formation dynamics, optical properties

NASA Astrophysics Data System (ADS)

Lee, Hao

1998-12-01

In this dissertation, we investigate the properties of InAs/GaAs quantum dots grown by molecular beam epitaxy. The structure and formation dynamics of InAs quantum dots are studied by a variety of structural characterization techniques. Correlations among the growth conditions, the structural characteristics, and the observed optical properties are explored. The most fundamental structural characteristic of the InAs quantum dots is their shape. Through detailed study of the reflection high energy electron diffraction patterns, we determined that self-assembled InAs islands possess a pyramidal shape with 136 bounding facets. Cross-sectional transmission electron microscopy images and atomic force microscopy images strongly support this model. The 136 model we proposed is the first model that is consistent with all reported shape features determined using different methods. The dynamics of coherent island formation is also studied with the goal of establishing the factors most important in determining the size, density, and the shape of self- organized InAs quantum dots. Our studies clearly demonstrate the roles that indium diffusion and desorption play in InAs island formation. An unexpected finding (from atomic force microscopy images) was that the island size distribution bifurcated during post- growth annealing. Photoluminescence spectra of the samples subjected to in-situ annealing prior to the growth of a capping layer show a distinctive double-peak feature. The power-dependence and temperature-dependence of the photoluminescence spectra reveals that the double- peak emission is associated with the ground-state transition of islands in two different size branches. These results confirm the island size bifurcation observed from atomic force microscopy images. The island size bifurcation provides a new approach to the control and manipulation of the island size distribution. Unexpected dependence of the photoluminescence line-shape on sample temperature and pump intensity was observed for samples grown at relatively high substrate temperatures. The behavior is modeled and explained in terms of competition between two overlapping transitions. The study underscores that the growth conditions can have a dramatic impact on the optical properties of the quantum dots. This dissertation includes both my previously published and unpublished authored materials.

Moving beyond Watson-Crick models of coarse grained DNA dynamics.

PubMed

Linak, Margaret C; Tourdot, Richard; Dorfman, Kevin D

2011-11-28

DNA produces a wide range of structures in addition to the canonical B-form of double-stranded DNA. Some of these structures are stabilized by Hoogsteen bonds. We developed an experimentally parameterized, coarse-grained model that incorporates such bonds. The model reproduces many of the microscopic features of double-stranded DNA and captures the experimental melting curves for a number of short DNA hairpins, even when the open state forms complicated secondary structures. We demonstrate the utility of the model by simulating the folding of a thrombin aptamer, which contains G-quartets, and strand invasion during triplex formation. Our results highlight the importance of including Hoogsteen bonding in coarse-grained models of DNA.

Warm dark matter effects in a spherical collapse model with shear and angular momentum

NASA Astrophysics Data System (ADS)

Marciu, Mihai

2016-03-01

This paper investigates the nonlinear structure formation in a spherical top-hat collapse model based on the pseudo-Newtonian approximation. The system is composed of warm dark matter and dark energy and the dynamical properties of the collapsing region are analyzed for various parametrizations of the dark matter equation of state which are in agreement with current observations. Concerning dark energy, observational constraints of the Chevallier-Polarski-Linder model and the Jassal-Bagla-Padmanabhan equation of state have been considered. During the collapse, the positive dark matter pressure leads to an increase of growth for dark matter and dark energy perturbations and an accelerated expansion for the spherical region. Hence, in the warm dark matter hypothesis, the structure formation is accelerated and the inconsistencies of the Λ CDM model at the galactic scales could be solved. The results obtained are applicable only to adiabatic warm dark matter physical models which are compatible with the pseudo-Newtonian approach.

The Linear Bias in the Zeldovich Approximation and a Relation between the Number Density and the Linear Bias of Dark Halos

NASA Astrophysics Data System (ADS)

Fan, Zuhui

2000-01-01

The linear bias of the dark halos from a model under the Zeldovich approximation is derived and compared with the fitting formula of simulation results. While qualitatively similar to the Press-Schechter formula, this model gives a better description for the linear bias around the turnaround point. This advantage, however, may be compromised by the large uncertainty of the actual behavior of the linear bias near the turnaround point. For a broad class of structure formation models in the cold dark matter framework, a general relation exists between the number density and the linear bias of dark halos. This relation can be readily tested by numerical simulations. Thus, instead of laboriously checking these models one by one, numerical simulation studies can falsify a whole category of models. The general validity of this relation is important in identifying key physical processes responsible for the large-scale structure formation in the universe.

The topology of large-scale structure. I - Topology and the random phase hypothesis. [galactic formation models

NASA Technical Reports Server (NTRS)

Weinberg, David H.; Gott, J. Richard, III; Melott, Adrian L.

1987-01-01

Many models for the formation of galaxies and large-scale structure assume a spectrum of random phase (Gaussian), small-amplitude density fluctuations as initial conditions. In such scenarios, the topology of the galaxy distribution on large scales relates directly to the topology of the initial density fluctuations. Here a quantitative measure of topology - the genus of contours in a smoothed density distribution - is described and applied to numerical simulations of galaxy clustering, to a variety of three-dimensional toy models, and to a volume-limited sample of the CfA redshift survey. For random phase distributions the genus of density contours exhibits a universal dependence on threshold density. The clustering simulations show that a smoothing length of 2-3 times the mass correlation length is sufficient to recover the topology of the initial fluctuations from the evolved galaxy distribution. Cold dark matter and white noise models retain a random phase topology at shorter smoothing lengths, but massive neutrino models develop a cellular topology.

Multiscale modelling of palisade formation in gliobastoma multiforme.

PubMed

Caiazzo, Alfonso; Ramis-Conde, Ignacio

2015-10-21

Palisades are characteristic tissue aberrations that arise in glioblastomas. Observation of palisades is considered as a clinical indicator of the transition from a noninvasive to an invasive tumour. In this paper we propose a computational model to study the influence of the hypoxic switch in palisade formation. For this we produced three-dimensional realistic simulations, based on a multiscale hybrid model, coupling the evolution of tumour cells and the oxygen diffusion in tissue, that depict the shape of palisades during its formation. Our results can be summarized as follows: (1) the presented simulations can provide clinicians and biologists with a better understanding of three-dimensional structure of palisades as well as of glioblastomas growth dynamics; (2) we show that heterogeneity in cell response to hypoxia is a relevant factor in palisade and pseudopalisade formation; (3) we show how selective processes based on the hypoxia switch influence the tumour proliferation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effects of Al-Impurity Type on Formation Energy, Crystal Structure, Electronic Structure, and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method.

PubMed

Wu, Hsuan-Chung; Chen, Hsing-Hao; Zhu, Yu-Ren

2016-08-01

We systematically investigated the effects of Al-impurity type on the formation energy, crystal structure, charge density, electronic structure, and optical properties of ZnO by using density functional theory and the Hubbard-U method. Al-related defects, such as those caused by the substitution of Zn and O atoms by Al atoms (Al s(Zn) and Al s(O) , respectively) and the presence of an interstitial Al atom at the center of a tetrahedron (Al i(tet) ) or an octahedron (Al i(oct) ), and various Al concentrations were evaluated. The calculated formation energy follows the order E f (Al s(Zn) ) < E f (Al i(tet) ) < E f (Al i(oct) ) < E f (Al s(O) ). Electronic structure analysis showed that the Al s(Zn) , Al s(O) , Al i(tet) , and Al i(oct) models follow n -type conduction, and the optical band gaps are higher than that of pure ZnO. The calculated carrier concentrations of the Al s(O) and Al i(tet) /Al i(oct) models are higher than that of the Al s(Zn) model. However, according to the curvature of the band structure, the occurrence of interstitial Al atoms or the substitution of O atoms by Al atoms results in a high effective mass, possibly reducing the carrier mobility. The average transmittance levels in the visible light and ultraviolet (UV) regions of the Al s(Zn) model are higher than those of pure ZnO. However, the presence of an interstitial Al atom within the ZnO crystal reduces transmittance in the visible light region; Al s(O) substantially reduces the transmittance in the visible light and UV regions. In addition, the properties of ZnO doped with various Al s(Zn) concentrations were analyzed.

Visualization of Hyperconjugation and Subsequent Structural Distortions through 3D Printing of Crystal Structures.

PubMed

Mithila, Farha J; Oyola-Reynoso, Stephanie; Thuo, Martin M; Atkinson, Manza Bj

2016-01-01

Structural distortions due to hyperconjugation in organic molecules, like norbornenes, are well captured through X-ray crystallographic data, but are sometimes difficult to visualize especially for those applying chemical knowledge and are not chemists. Crystal structure from the Cambridge database were downloaded and converted to .stl format. The structures were then printed at the desired scale using a 3D printer. Replicas of the crystal structures were accurately reproduced in scale and any resulting distortions were clearly visible from the macroscale models. Through space interactions or effect of through space hyperconjugation was illustrated through loss of symmetry or distortions thereof. The norbornene structures exhibits distortion that cannot be observed through conventional ball and stick modelling kits. We show that 3D printed models derived from crystallographic data capture even subtle distortions in molecules. We translate such crystallographic data into scaled-up models through 3D printing.

Clusterin promotes amyloid plaque formation and is critical for neuritic toxicity in a mouse model of Alzheimer's disease

PubMed Central

DeMattos, Ronald B.; O'dell, Mark A.; Parsadanian, Maia; Taylor, Jennie W.; Harmony, Judith A. K.; Bales, Kelly R.; Paul, Steven M.; Aronow, Bruce J.; Holtzman, David M.

2002-01-01

Studies have shown that clusterin (also called apolipoprotein J) can influence the structure and toxicity of amyloid-β (Aβ) in vitro. To determine whether endogenous clusterin plays a role in influencing Aβ deposition, structure, and toxicity in vivo, we bred PDAPP mice, a transgenic mouse model of Alzheimer's disease, to clusterin−/− mice. By 12 months of age, PDAPP, clusterin−/− mice had similar levels of brain Aβ deposition as did PDAPP, clusterin+/+ mice. Although Aβ deposition was similar, PDAPP, clusterin−/− mice had significantly fewer fibrillar Aβ (amyloid) deposits than PDAPP mice expressing clusterin. In the absence of clusterin, neuritic dystrophy associated with the deposited amyloid was markedly reduced, resulting in a dissociation between fibrillar amyloid formation and neuritic dystrophy. These findings demonstrate that clusterin markedly influences Aβ structure and neuritic toxicity in vivo and is likely to play an important role in Alzheimer's disease pathogenesis. PMID:12145324

Computation material science of structural-phase transformation in casting aluminium alloys

NASA Astrophysics Data System (ADS)

Golod, V. M.; Dobosh, L. Yu

2017-04-01

Successive stages of computer simulation the formation of the casting microstructure under non-equilibrium conditions of crystallization of multicomponent aluminum alloys are presented. On the basis of computer thermodynamics and heat transfer during solidification of macroscale shaped castings are specified the boundary conditions of local heat exchange at mesoscale modeling of non-equilibrium formation the solid phase and of the component redistribution between phases during coalescence of secondary dendrite branches. Computer analysis of structural - phase transitions based on the principle of additive physico-chemical effect of the alloy components in the process of diffusional - capillary morphological evolution of the dendrite structure and the o of local dendrite heterogeneity which stochastic nature and extent are revealed under metallographic study and modeling by the Monte Carlo method. The integrated computational materials science tools at researches of alloys are focused and implemented on analysis the multiple-factor system of casting processes and prediction of casting microstructure.

The New Era of Precision Cosmology: Testing Gravity at Large Scales

NASA Technical Reports Server (NTRS)

Prescod-Weinstein, Chanda

2011-01-01

Cosmic acceleration may be the biggest phenomenological mystery in cosmology today. Various explanations for its cause have been proposed, including the cosmological constant, dark energy and modified gravities. Structure formation provides a strong test of any cosmic acceleration model because a successful dark energy model must not inhibit the development of observed large-scale structures. Traditional approaches to studies of structure formation in the presence of dark energy ore modified gravity implement the Press & Schechter formalism (PGF). However, does the PGF apply in all cosmologies? The search is on for a better understanding of universality in the PGF In this talk, I explore the potential for universality and talk about what dark matter haloes may be able to tell us about cosmology. I will also discuss the implications of this and new cosmological experiments for better understanding our theory of gravity.

Interrogating viral capsid assembly with ion mobility-mass spectrometry

NASA Astrophysics Data System (ADS)

Uetrecht, Charlotte; Barbu, Ioana M.; Shoemaker, Glen K.; van Duijn, Esther; Heck, Albert J. R.

2011-02-01

Most proteins fulfil their function as part of large protein complexes. Surprisingly, little is known about the pathways and regulation of protein assembly. Several viral coat proteins can spontaneously assemble into capsids in vitro with morphologies identical to the native virion and thus resemble ideal model systems for studying protein complex formation. Even for these systems, the mechanism for self-assembly is still poorly understood, although it is generally thought that smaller oligomeric structures form key intermediates. This assembly nucleus and larger viral assembly intermediates are typically low abundant and difficult to monitor. Here, we characterised small oligomers of Hepatitis B virus (HBV) and norovirus under equilibrium conditions using native ion mobility mass spectrometry. This data in conjunction with computational modelling enabled us to elucidate structural features of these oligomers. Instead of more globular shapes, the intermediates exhibit sheet-like structures suggesting that they are assembly competent. We propose pathways for the formation of both capsids.

Hybrid structure of white layer in high carbon steel - Formation mechanism and its properties.

PubMed

Hossain, Rumana; Pahlevani, Farshid; Witteveen, Evelien; Banerjee, Amborish; Joe, Bill; Prusty, B Gangadhara; Dippenaar, Rian; Sahajwalla, Veena

2017-10-16

This study identifies for the first time, the hybrid structure of the white layer in high carbon steel and describes its formation mechanism and properties. The so-called 'white layer' in steel forms during high strain rate deformation and appears featureless under optical microscopy. While many researchers have investigated the formation of the white layer, there has been no definitive study, nor is there sufficient evidence to fully explain the formation, structure and properties of the layer. In this study, the formation, morphology and mechanical properties of the white layer was determined following impact testing, using a combination of optical and SE- microscopy, HR-EBSD, TKD and TEM as well as nano-indentation hardness measurements and FE modelling. The phase transformation and recrystallization within and near the white layer was also investigated. The microstructure of the steel in the white layer consisted of nano-sized grains of martensite. A very thin layer of austenite with nano sized grains was identified within the white layer by HR-EBSD techniques, the presence of which is attributed to a thermally-induced reverse phase transformation. Overall, the combination of phase transformations, strain hardening and grain refinement led to a hybrid structure and an increase in hardness of the white layer.

Professional Identity Formation in an Advanced Pharmacy Practice Experience Emphasizing Self-Authorship.

PubMed

Johnson, Jessica L; Chauvin, Sheila

2016-12-25

Objective. To examine the extent to which reflective essays written by graduating pharmacy students revealed professional identity formation and self-authorship development. Design. Following a six-week advanced pharmacy practice experience (APPE) grounded in Baxter-Magolda's Learning Partnerships Model of self-authorship development, students completed a culminating reflective essay on their rotation experiences and professional identity formation. Assessment. Thematic and categorical analysis of 41 de-identified essays revealed nine themes and evidence of all Baxter-Magolda's domains and phases of self-authorship. Analysis also suggested relationships between self-authorship and pharmacist professional identity formation. Conclusion. Results suggest that purposeful structuring of learning experiences can facilitate professional identity formation. Further, Baxter-Magolda's framework for self-authorship and use of the Learning Partnership Model seem to align well with pharmacist professional identify formation. Results of this study could be used by pharmacy faculty members when considering how to fill gaps in professional identity formation in future course and curriculum development.

Professional Identity Formation in an Advanced Pharmacy Practice Experience Emphasizing Self-Authorship

PubMed Central

Chauvin, Sheila

2016-01-01

Objective. To examine the extent to which reflective essays written by graduating pharmacy students revealed professional identity formation and self-authorship development. Design. Following a six-week advanced pharmacy practice experience (APPE) grounded in Baxter-Magolda’s Learning Partnerships Model of self-authorship development, students completed a culminating reflective essay on their rotation experiences and professional identity formation. Assessment. Thematic and categorical analysis of 41 de-identified essays revealed nine themes and evidence of all Baxter-Magolda’s domains and phases of self-authorship. Analysis also suggested relationships between self-authorship and pharmacist professional identity formation. Conclusion. Results suggest that purposeful structuring of learning experiences can facilitate professional identity formation. Further, Baxter-Magolda’s framework for self-authorship and use of the Learning Partnership Model seem to align well with pharmacist professional identify formation. Results of this study could be used by pharmacy faculty members when considering how to fill gaps in professional identity formation in future course and curriculum development. PMID:28179721

Galaxy formation in Lambda greater than 0 Friedmann models: Consequences for the number counts versus redshift test

NASA Technical Reports Server (NTRS)

Martel, Hugo

1994-01-01

We study the effect of the cosmological constant Lambda on galaxy formation using a simple spherical top-hat overdensity model. We consider models with Omega(sub 0) = 0.2, lambda(sub 0) = 0, and Omega(sub 0) = 0.2, lambda(sub 0) = 0.8 (where Omega(sub 0) is the density parameter, and lambda(sub 0) identically equal Lambda/3 H(sub 0 exp 2) where H(sub 0) is the Hubble constant). We adjust the initial power spectrum amplitude so that both models reproduce the same large-scale structures. The galaxy formation era in the lambda(sub 0) = 0 model occurs early (z approximately 6) and is very short, whereas in the lambda(sub 0) = 0.8 model the galaxy formation era starts later (z approximately 4), and last much longer, possibly all the way to the present. Consequently, galaxies at low redshift (z less than 1) are significantly more evolved in the lambda(sub 0) = 0 model than in the lambda(sub 0) = 0.8 model. This result implies that previous attempts to determine Lambda using the number counts versus redshift test are probably unreliable.

Research and development of a digital design system for hull structures

NASA Astrophysics Data System (ADS)

Zhan, Yi-Ting; Ji, Zhuo-Shang; Liu, Yin-Dong

2007-06-01

Methods used for digital ship design were studied and formed the basis of a proposed frame model suitable for ship construction modeling. Based on 3-D modeling software, a digital design system for hull structures was developed. Basic software systems for modeling, modifying, and assembly simulation were developed. The system has good compatibility, and models created by it can be saved in different 3-D file formats, and 2D engineering drawings can be output directly. The model can be modified dynamically, overcoming the necessity of repeated modifications during hull structural design. Through operations such as model construction, intervention inspection, and collision detection, problems can be identified and modified during the hull structural design stage. Technologies for centralized control of the system, database management, and 3-D digital design are integrated into this digital model in the preliminary design stage of shipbuilding.

A Computational Study of the Development of Epithelial Acini: I. Sufficient Conditions for the Formation of a Hollow Structure

PubMed Central

Rejniak, Katarzyna A.; Anderson, Alexander R.A.

2013-01-01

Normal hollow epithelial acini are 3-dimensional culture structures that resemble the architecture and functions of normal breast glands and lobules. This experimental model enables in vitro investigations of genotypic and molecular abnormalities associated with epithelial cancers. However, the way in which the acinar structure is formed is not yet completely understood. Gaining more information about consecutive stages of acini development—starting from a single cell that gives rise to a cluster of randomly oriented cells, followed by cell differentiation that leads to a layer of polarised cells enclosing the hollow lumen—will provide insight into the transformations of eukaryotic cells that are necessary for their successful arrangement into an epithelium. In this paper, we introduce a two-dimensional single-cell-based model representing the cross section of a typical acinus. Using this model, we investigate mechanisms that lead to the unpolarised cell growth, cell polarisation, stabilisation of the acinar structure and maintenance of the hollow lumen and discuss the sufficient conditions for each stage of acinar formation. In the follow-up paper (Rejniak and Anderson, A computational study of the development of epithelial acini. II. Necessary conditions for structure and lumen stability), we investigate what morphological changes are observable in the growing acini when some assumptions of this model are relaxed. PMID:18188652

A unified model for galactic discs: star formation, turbulence driving, and mass transport

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.; Burkhart, Blakesley; Forbes, John C.; Crocker, Roland M.

2018-06-01

We introduce a new model for the structure and evolution of the gas in galactic discs. In the model the gas is in vertical pressure and energy balance. Star formation feedback injects energy and momentum, and non-axisymmetric torques prevent the gas from becoming more than marginally gravitationally unstable. From these assumptions we derive the relationship between galaxies' bulk properties (gas surface density, stellar content, and rotation curve) and their star formation rates, gas velocity dispersions, and rates of radial inflow. We show that the turbulence in discs can be powered primarily by star formation feedback, radial transport, or a combination of the two. In contrast to models that omit either radial transport or star formation feedback, the predictions of this model yield excellent agreement with a wide range of observations, including the star formation law measured in both spatially resolved and unresolved data, the correlation between galaxies' star formation rates and velocity dispersions, and observed rates of radial inflow. The agreement holds across a wide range of galaxy mass and type, from local dwarfs to extreme starbursts to high-redshift discs. We apply the model to galaxies on the star-forming main sequence, and show that it predicts a transition from mostly gravity-driven turbulence at high redshift to star-formation-driven turbulence at low redshift. This transition and the changes in mass transport rates that it produces naturally explain why galaxy bulges tend to form at high redshift and discs at lower redshift, and why galaxies tend to quench inside-out.

Planetary Origin Evolution and Structure

NASA Technical Reports Server (NTRS)

Stevenson, David J.

2005-01-01

This wide-ranging grant supported theoretical modeling on many aspects of the formation, evolution and structure of planets and satellites. Many topics were studied during this grant period, including the evolution of icy bodies; the origin of magnetic fields in Ganymede; the thermal histories of terrestrial planets; the nature of flow inside giant planets (especially the coupling to the magnetic field) and the dynamics of silicate/iron mixing during giant impacts and terrestrial planet core formation. Many of these activities are ongoing and have not reached completion. This is the nature of this kind of research.

Mechanisms of femtosecond LIPSS formation induced by periodic surface temperature modulation

NASA Astrophysics Data System (ADS)

Gurevich, Evgeny L.

2016-06-01

Here we analyze the formation of laser-induced periodic surface structures (LIPSS) on metal surfaces upon single femtosecond laser pulses. Most of the existing models of the femtosecond LIPSS formation discuss only the appearance of a periodic modulation of the electron and ion temperatures. However the mechanism how the inhomogeneous surface temperature distribution induces the periodically-modulated surface profile under the conditions corresponding to ultrashort-pulse laser ablation is still not clear. Estimations made on the basis of different hydrodynamic instabilities allow to sort out mechanisms, which can bridge the gap between the temperature modulation and the LIPSS. The proposed theory shows that the periodic structures can be generated by single ultrashort laser pulses due to ablative instabilities. The Marangoni and Rayleigh-Bénard convection on the contrary cannot cause the LIPSS formation.

Gum formation tendencies of olefinic structures in gasoline and synergistic effect of sulphur compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagpal, J.M.; Joshi, G.C.; Aswal, D.S.

1995-04-01

The high octane gasoline pool contains varying amounts of cracked naphthas as an important ingredient in formulating high octane lead free gasoline. The cracked naphthas are largely from Fluidized Catalytic Cracking (FCC) units and to lesser extend from thermal cracking units. While the role of olefinic unsaturation in gum formation during storage of gasoline has been extensively studied, there is little published work on contribution of individual olefin types in storage stability and gum formation tendency of gasoline containing these compound types. In the present work we report our results on storage stability and gum formation tendency of different olefinmore » types present in cracked naphthas through model compound matrix. It is found that cyclic olefins and cyclic diolefins are the most prolific gum formers. We have also studied the role of sulfur compounds present in the gasolines on gum formation tendency of olefins. While thiols enhance gum formation from all olefinic types, sulfides and disulfides interact depending on the structure of olefins. These can have either an accelerating, or inhibiting effect on gum formation.« less

HOT X-RAY CORONAE AROUND MASSIVE SPIRAL GALAXIES: A UNIQUE PROBE OF STRUCTURE FORMATION MODELS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogdan, Akos; Forman, William R.; Vogelsberger, Mark

2013-08-01

Luminous X-ray gas coronae in the dark matter halos of massive spiral galaxies are a fundamental prediction of structure formation models, yet only a few such coronae have been detected so far. In this paper, we study the hot X-ray coronae beyond the optical disks of two 'normal' massive spirals, NGC 1961 and NGC 6753. Based on XMM-Newton X-ray observations, hot gaseous emission is detected to {approx}60 kpc-well beyond their optical radii. The hot gas has a best-fit temperature of kT {approx} 0.6 keV and an abundance of {approx}0.1 Solar, and exhibits a fairly uniform distribution, suggesting that the quasi-staticmore » gas resides in hydrostatic equilibrium in the potential well of the galaxies. The bolometric luminosity of the gas in the (0.05-0.15)r{sub 200} region (r{sub 200} is the virial radius) is {approx}6 Multiplication-Sign 10{sup 40} erg s{sup -1} for both galaxies. The baryon mass fractions of NGC 1961 and NGC 6753 are f{sub b,NGC1961} {approx} 0.11 and f{sub b,NGC6753} {approx} 0.09, which values fall short of the cosmic baryon fraction. The hot coronae around NGC 1961 and NGC 6753 offer an excellent basis to probe structure formation simulations. To this end, the observations are confronted with the moving mesh code AREPO and the smoothed particle hydrodynamics code GADGET. Although neither model gives a perfect description, the observed luminosities, gas masses, and abundances favor the AREPO code. Moreover, the shape and the normalization of the observed density profiles are better reproduced by AREPO within {approx}0.5r{sub 200}. However, neither model incorporates efficient feedback from supermassive black holes or supernovae, which could alter the simulated properties of the X-ray coronae. With the further advance of numerical models, the present observations will be essential in constraining the feedback effects in structure formation simulations.« less

Structural Model Development: Branches, Attitudes and Self-Efficacy of Pedagogical Formation Program Pre-Service Teachers

ERIC Educational Resources Information Center

Sivaci, Sadik Yuksel

2017-01-01

In this study, the relationship between attitudes of pedagogical formation program pre-service teachers towards teaching profession and their self-efficacies has been examined. In this case, the effect of graduation branches of the pre-service teachers on teacher self-efficacies and the effect of teacher self-efficacies on attitudes towards…

Structurally Functional Model of Formation Transprofessional Competences of the Future Experts an Average Link

ERIC Educational Resources Information Center

Bichurina, Seimbika U.; Gabitova, Elvira M.

2016-01-01

The relevance of the problem declared in article is caused by the fact that modern development of production demands from specialists of the enterprises not only the high level of formation of the professional competences, but also the additional, the transprofessional competences, conforming to the requirements problems of the production cluster.…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vilarrasa, Víctor; Rutqvist, Jonny; Blanco Martin, Laura

Expansive soils are suitable as backfill and buffer materials in engineered barrier systems to isolate heat-generating nuclear waste in deep geological formations. The canisters containing nuclear waste would be placed in tunnels excavated at a depth of several hundred meters. The expansive soil should provide enough swelling capacity to support the tunnel walls, thereby reducing the impact of the excavation-damaged zone on the long-term mechanical and flow-barrier performance. In addition to their swelling capacity, expansive soils are characterized by accumulating irreversible strain on suction cycles and by effects of microstructural swelling on water permeability that for backfill or buffer materialsmore » can significantly delay the time it takes to reach full saturation. In order to simulate these characteristics of expansive soils, a dual-structure constitutive model that includes two porosity levels is necessary. The authors present the formulation of a dual-structure model and describe its implementation into a coupled fluid flow and geomechanical numerical simulator. The authors use the Barcelona Basic Model (BBM), which is an elastoplastic constitutive model for unsaturated soils, to model the macrostructure, and it is assumed that the strains of the microstructure, which are volumetric and elastic, induce plastic strain to the macrostructure. The authors tested and demonstrated the capabilities of the implemented dual-structure model by modeling and reproducing observed behavior in two laboratory tests of expansive clay. As observed in the experiments, the simulations yielded nonreversible strain accumulation with suction cycles and a decreasing swelling capacity with increasing confining stress. Finally, the authors modeled, for the first time using a dual-structure model, the long-term (100,000 years) performance of a generic heat-generating nuclear waste repository with waste emplacement in horizontal tunnels backfilled with expansive clay and hosted in a clay rock formation. The thermo-hydro-mechanical results of the dual-structure model were compared with those of the standard single-structure BBM. The main difference between the simulation results from the two models is that the dual-structure model predicted a time to fully saturate the expansive clay barrier on the order of thousands of years, whereas the standard single-structure BBM yielded a time on the order of tens of years. These examples show that a dual-structure model, such as the one presented here, is necessary to properly model the thermo-hydro-mechanical behavior of expansive soils.« less

Exploring the free energy landscape of a model β-hairpin peptide and its isoform.

PubMed

Narayanan, Chitra; Dias, Cristiano L

2014-10-01

Secondary structural transitions from α-helix to β-sheet conformations are observed in several misfolding diseases including Alzheimer's and Parkinson's. Determining factors contributing favorably to the formation of each of these secondary structures is therefore essential to better understand these disease states. β-hairpin peptides form basic components of anti-parallel β-sheets and are suitable model systems for characterizing the fundamental forces stabilizing β-sheets in fibrillar structures. In this study, we explore the free energy landscape of the model β-hairpin peptide GB1 and its E2 isoform that preferentially adopts α-helical conformations at ambient conditions. Umbrella sampling simulations using all-atom models and explicit solvent are performed over a large range of end-to-end distances. Our results show the strong preference of GB1 and the E2 isoform for β-hairpin and α-helical conformations, respectively, consistent with previous studies. We show that the unfolded states of GB1 are largely populated by misfolded β-hairpin structures which differ from each other in the position of the β-turn. We discuss the energetic factors contributing favorably to the formation of α-helix and β-hairpin conformations in these peptides and highlight the energetic role of hydrogen bonds and non-bonded interactions. © 2014 Wiley Periodicals, Inc.

Density perturbations for running vacuum: a successful approach to structure formation and to the σ8-tension

NASA Astrophysics Data System (ADS)

Gómez-Valent, Adrià; Solà Peracaula, Joan

2018-07-01

Recent studies suggest that dynamical dark energy (DDE) provides a better fit to the rising affluence of modern cosmological observations than the concordance model (ΛCDM) with a rigid cosmological constant, Λ. Such is the case with the running vacuum models (RVMs) and to some extent also with a simple XCDM parametrization. Apart from the cosmic microwave background (CMB) anisotropies, the most crucial data sets potentially carrying the DDE signature are: (i) baryon acoustic oscillations (BAO), and (ii) direct large-scale structure (LSS) formation data (i.e. the observations on f(z)σ8(z) at different redshifts). As it turns out, analyses mainly focusing on CMB and with insufficient BAO+LSS input, or those just making use of gravitational weak-lensing data for the description of structure formation, generally fail to capture the DDE signature, whereas the few existing studies using a rich set of CMB+BAO+LSS data do converge to the remarkable conclusion that DDE might well be encoded in the current cosmological observations. Being the issue so pressing, here we explain both analytically and numerically the origin of the possible hints of DDE in the context of RVMs, which arise at a significance level of 3σ-4σ. By performing a detailed study on the matter and vacuum perturbations within the RVMs, and comparing with the XCDM, we show why the running vacuum fully relaxes the existing σ8-tension and accounts for the LSS formation data much better than the concordance model.

Human cytochrome P450scc (CYP11A1) catalyzes epoxide formation with ergosterol.

PubMed

Tuckey, Robert C; Nguyen, Minh N; Chen, Jianjun; Slominski, Andrzej T; Baldisseri, Donna M; Tieu, Elaine W; Zjawiony, Jordan K; Li, Wei

2012-03-01

Cytochrome P450scc (P450scc) catalyzes the cleavage of the side chain of both cholesterol and the vitamin D(3) precursor, 7-dehydrocholesterol. The aim of this study was to test the ability of human P450scc to metabolize ergosterol, the vitamin D(2) precursor, and define the structure of the major products. P450scc incorporated into the bilayer of phospholipid vesicles converted ergosterol to two major and four minor products with a k(cat) of 53 mol · min(-1) · mol P450scc(-1) and a K(m) of 0.18 mol ergosterol/mol phospholipid, similar to the values observed for cholesterol metabolism. The reaction of ergosterol with P450scc was scaled up to make enough of the two major products for structural analysis. From mass spectrometry, NMR, and comparison of the NMR data to that for similar molecules, we determined the structures of the two major products as 20-hydroxy-22,23-epoxy-22,23-dihydroergosterol and 22-keto-23-hydroxy-22,23-dihydroergosterol. Molecular modeling and nuclear Overhauser effect (or enhancement) spectroscopy spectra analysis helped to establish the configurations at C20, C22, and C23 and determine the final structures of major products as 22R,23S-epoxyergosta-5,7-diene-3β,20α-diol and 3β,23S-dihydroxyergosta-5,7-dien-22-one. It is likely that the formation of the second product is through a 22,23-epoxy (oxirane) intermediate followed by C22 hydroxylation with the formation of strained 22-hydroxy-22,23-epoxide (oxiranol), which is immediately transformed to the more stable α-hydroxyketone. Molecular modeling of ergosterol into the P450scc crystal structure positioned the ergosterol side chain consistent with formation of the above products. Thus, we have shown that P450scc efficiently catalyzes epoxide formation with ergosterol giving rise to novel epoxy, hydroxy, and keto derivatives, without causing cleavage of the side chain.

Formation of vesicles through solvent assisted self-assembly of hydrophobic pentapeptides: encapsulation and pH responsive release of dyes by the vesicles.

PubMed

Kar, Sudeshna; Drew, Michael G B; Pramanik, Animesh

2011-09-01

In the biomimetic design two hydrophobic pentapetides Boc-Ile-Aib-Leu-Phe-Ala-OMe (I) and Boc-Gly-Ile-Aib-Leu-Phe-OMe (II) (Aib: α-aminoisobutyric acid) containing one Aib each are found to undergo solvent assisted self-assembly in methanol/water to form vesicular structures, which can be disrupted by simple addition of acid. The nanovesicles are found to encapsulate dye molecules that can be released by the addition of acid as confirmed by fluorescence microscopy and UV studies. The influence of solvent polarity on the morphology of the materials generated from the peptides has been examined systematically, and shows that fibrillar structures are formed in less polar chloroform/petroleum ether mixture and vesicular structures are formed in more polar methanol/water. Single crystal X-ray diffraction studies reveal that while β-sheet mediated self-assembly leads to the formation of fibrillar structures, the solvated β-sheet structure leads to the formation of vesicular structures. The results demonstrate that even hydrophobic peptides can generate vesicular structures from polar solvent which may be employed in model studies of complex biological phenomena.

Structural basis of the 9-fold symmetry of centrioles.

PubMed

Kitagawa, Daiju; Vakonakis, Ioannis; Olieric, Natacha; Hilbert, Manuel; Keller, Debora; Olieric, Vincent; Bortfeld, Miriam; Erat, Michèle C; Flückiger, Isabelle; Gönczy, Pierre; Steinmetz, Michel O

2011-02-04

The centriole, and the related basal body, is an ancient organelle characterized by a universal 9-fold radial symmetry and is critical for generating cilia, flagella, and centrosomes. The mechanisms directing centriole formation are incompletely understood and represent a fundamental open question in biology. Here, we demonstrate that the centriolar protein SAS-6 forms rod-shaped homodimers that interact through their N-terminal domains to form oligomers. We establish that such oligomerization is essential for centriole formation in C. elegans and human cells. We further generate a structural model of the related protein Bld12p from C. reinhardtii, in which nine homodimers assemble into a ring from which nine coiled-coil rods radiate outward. Moreover, we demonstrate that recombinant Bld12p self-assembles into structures akin to the central hub of the cartwheel, which serves as a scaffold for centriole formation. Overall, our findings establish a structural basis for the universal 9-fold symmetry of centrioles. Copyright © 2011 Elsevier Inc. All rights reserved.

Ultralight Axion Dark Matter and Its Impact on Dark Halo Structure in N-body Simulations

NASA Astrophysics Data System (ADS)

Zhang, Jiajun; Sming Tsai, Yue-Lin; Kuo, Jui-Lin; Cheung, Kingman; Chu, Ming-Chung

2018-01-01

Ultralight axion is a dark matter candidate with mass { O }({10}-22){eV} and de Broglie wavelength of order kiloparsec. Such an axion, also called fuzzy dark matter (FDM), thermalizes via gravitational force and forms a Bose–Einstein condensate. Recent studies suggested that the quantum pressure from FDM can significantly affect structure formation in small scales, thus alleviating the so-called “small-scale crisis.” In this paper, we develop a new technique to discretize the quantum pressure and illustrate the interactions among FDM particles in an N-body simulation that accurately simulates the formation of the dark matter halo and its inner structure in the region outside the softening length. In a self-gravitationally bound virialized halo, we find a constant density solitonic core, which is consistent with theoretical prediction. The existence of the solitonic core reveals the nonlinear effect of quantum pressure and impacts structure formation in the FDM model.

Structured fluids as microreactors for flavor formation by the Maillard reaction.

PubMed

Vauthey, S; Milo, C; Frossard, P; Garti, N; Leser, M E; Watzke, H J

2000-10-01

Thermal reactions of cysteine/furfural and cysteine/ribose mixtures were studied in model systems to gain more insight into the influence of structured fluids such as L(2) microemulsions and cubic phases on the generation of aroma compounds. Formation of 2-furfurylthiol from cysteine/furfural was particularly efficient in L(2) microemulsions and cubic phases compared to aqueous systems. The reaction led to the formation of two new sulfur compounds, which were identified as 2-(2-furyl)thiazolidine and, tentatively, N-(2-mercaptovinyl)-2-(2-furyl)thiazolidine. Similarly, generation of 2-furfurylthiol and 2-methyl-3-furanthiol from cysteine/ribose mixtures was strongly enhanced in structured fluids. The cubic phase was shown to be even more efficient in flavor generation than the L(2) microemulsion. It was denoted "cubic catalyst" or "cubic selective microreactor". The obtained results are interpreted in terms of a surface and curvature control of the reactions defined by the structural properties of the formed surfactant associates.

Insight into structural remodeling of the FlhA ring responsible for bacterial flagellar type III protein export

PubMed Central

2018-01-01

The bacterial flagellum is a supramolecular motility machine. Flagellar assembly begins with the basal body, followed by the hook and finally the filament. A carboxyl-terminal cytoplasmic domain of FlhA (FlhAC) forms a nonameric ring structure in the flagellar type III protein export apparatus and coordinates flagellar protein export with assembly. However, the mechanism of this process remains unknown. We report that a flexible linker of FlhAC (FlhAL) is required not only for FlhAC ring formation but also for substrate specificity switching of the protein export apparatus from the hook protein to the filament protein upon completion of the hook structure. FlhAL was required for cooperative ring formation of FlhAC. Alanine substitutions of residues involved in FlhAC ring formation interfered with the substrate specificity switching, thereby inhibiting filament assembly at the hook tip. These observations lead us to propose a mechanistic model for export switching involving structural remodeling of FlhAC. PMID:29707633

Impact of HMO market structure on physician-hospital strategic alliances.

PubMed Central

Burns, L R; Bazzoli, G J; Dynan, L; Wholey, D R

2000-01-01

OBJECTIVE: To assess the impact of HMO market structure on the formation of physician-hospital strategic alliances from 1993 through 1995. The two trends, managed care and physician-hospital integration have been prominent in reshaping insurance and provider markets over the past decade. STUDY DESIGN: Pooled cross-sectional data from the InterStudy HMO Census and the Annual Survey conducted by the American Hospital Association (AHA) between 1993 and the end of 1995 to examine the effects of HMO penetration and HMO numbers in a market on the formation of hospital-sponsored alliances with physicians. Because prior research has found nonlinear effects of HMOs on a variety of dependent variables, we operationalized HMO market structure two ways: using a Taylor series expansion and cross-classifying quartile distributions of HMO penetration and numbers into 16 dummy indicators. Alliance formation was operationalized using the presence of any alliance model (IPA, PHO, MSO, and foundation) and the sum of the four models present in the hospital. Because managed care and physician-hospital integration are endogenous (e.g., some hospitals also sponsor HMOs), we used an instrumental variables approach to model the determinants of HMO penetration and HMO numbers. These instruments were then used with other predictors of alliance formation: physician supply characteristics, the extent of hospital competition, hospital-level descriptors, population size and demographic characteristics, and indicators for each year. All equations were estimated at the MSA level using mixed linear models and first-difference models. PRINCIPAL FINDINGS: Contrary to conventional wisdom, alliance formation is shaped by the number of HMOs in the market rather than by HMO penetration. This confirms a growing perception that hospital-sponsored alliances with physicians are contracting vehicles for managed care: the greater the number of HMOs to contract with, the greater the development of alliances. The models also show that alliance formation is low in markets where a small number of HMOs have deeply penetrated the market. First-difference models further show that alliance formation is linked to HMO consolidation (drop in the number of HMOs in a market) and hospital downsizing. Alliance formation is not linked to changes in hospital costs, profitability, or market competition with other hospitals. CONCLUSIONS: Hospitals appear to form alliances with physicians for several reasons. Alliances serve to contract with the growing number of HMOs, to pose a countervailing bargaining force of providers in the face of HMO consolidation, and to accompany hospital downsizing and restructuring efforts. IMPLICATIONS FOR POLICY, DELIVERY, OR PRACTICE: Physician-hospital integration is often mentioned as a provider response to increasing cost-containment pressures due to rising managed care penetration. Our findings do not support this view. Alliances appear to serve the hospital's interest in bargaining with managed care plans on a more even basis. Images Figure 1 PMID:10778826

Heating of the corona by magnetic singularities

NASA Technical Reports Server (NTRS)

Antiochos, Spiro K.

1990-01-01

Theoretical models of current-sheet formation and magnetic heating in the solar corona are examined analytically. The role of photospheric connectivity in determining the topology of the coronal magnetic field and its equilibrium properties is explored; nonequilibrium models of current-sheet formation (assuming an initially well connected field) are described; and particular attention is given to models with discontinuous connectivity, where magnetic singularities arise from smooth footpoint motions. It is shown that current sheets arise from connectivities in which the photospheric flux structure is complex, with three or more polarity regions and a magnetic null point within the corona.

Structural features based genome-wide characterization and prediction of nucleosome organization

PubMed Central

2012-01-01

Background Nucleosome distribution along chromatin dictates genomic DNA accessibility and thus profoundly influences gene expression. However, the underlying mechanism of nucleosome formation remains elusive. Here, taking a structural perspective, we systematically explored nucleosome formation potential of genomic sequences and the effect on chromatin organization and gene expression in S. cerevisiae. Results We analyzed twelve structural features related to flexibility, curvature and energy of DNA sequences. The results showed that some structural features such as DNA denaturation, DNA-bending stiffness, Stacking energy, Z-DNA, Propeller twist and free energy, were highly correlated with in vitro and in vivo nucleosome occupancy. Specifically, they can be classified into two classes, one positively and the other negatively correlated with nucleosome occupancy. These two kinds of structural features facilitated nucleosome binding in centromere regions and repressed nucleosome formation in the promoter regions of protein-coding genes to mediate transcriptional regulation. Based on these analyses, we integrated all twelve structural features in a model to predict more accurately nucleosome occupancy in vivo than the existing methods that mainly depend on sequence compositional features. Furthermore, we developed a novel approach, named DLaNe, that located nucleosomes by detecting peaks of structural profiles, and built a meta predictor to integrate information from different structural features. As a comparison, we also constructed a hidden Markov model (HMM) to locate nucleosomes based on the profiles of these structural features. The result showed that the meta DLaNe and HMM-based method performed better than the existing methods, demonstrating the power of these structural features in predicting nucleosome positions. Conclusions Our analysis revealed that DNA structures significantly contribute to nucleosome organization and influence chromatin structure and gene expression regulation. The results indicated that our proposed methods are effective in predicting nucleosome occupancy and positions and that these structural features are highly predictive of nucleosome organization. The implementation of our DLaNe method based on structural features is available online. PMID:22449207

A new model for simulating 3-d crystal growth and its application to the study of antifreeze proteins.

PubMed

Wathen, Brent; Kuiper, Michael; Walker, Virginia; Jia, Zongchao

2003-01-22

A novel computational technique for modeling crystal formation has been developed that combines three-dimensional (3-D) molecular representation and detailed energetics calculations of molecular mechanics techniques with the less-sophisticated probabilistic approach used by statistical techniques to study systems containing millions of molecules undergoing billions of interactions. Because our model incorporates both the structure of and the interaction energies between participating molecules, it enables the 3-D shape and surface properties of these molecules to directly affect crystal formation. This increase in model complexity has been achieved while simultaneously increasing the number of molecules in simulations by several orders of magnitude over previous statistical models. We have applied this technique to study the inhibitory effects of antifreeze proteins (AFPs) on ice-crystal formation. Modeling involving both fish and insect AFPs has produced results consistent with experimental observations, including the replication of ice-etching patterns, ice-growth inhibition, and specific AFP-induced ice morphologies. Our work suggests that the degree of AFP activity results more from AFP ice-binding orientation than from AFP ice-binding strength. This technique could readily be adapted to study other crystal and crystal inhibitor systems, or to study other noncrystal systems that exhibit regularity in the structuring of their component molecules, such as those associated with the new nanotechnologies.

KINETIC MODELING OF COUNTERFLOW DIFFUSION FLAMES OF BUTADIENE. (R828193)

EPA Science Inventory

A comprehensive, semi-detailed kinetic scheme was used to simulate the chemical structures of counterflow diffusion and fuel-rich premixed 1,3-butadiene flames, to better understand the formation of polycyclic aromatic hydrocarbons (PAH). The results showed that model predicti...

Coordinated Development of Muscles and Tendon-Like Structures: Early Interactions in the Drosophila Leg.

PubMed

Soler, Cedric; Laddada, Lilia; Jagla, Krzysztof

2016-01-01

The formation of the musculoskeletal system is a remarkable example of tissue assembly. In both vertebrates and invertebrates, precise connectivity between muscles and skeleton (or exoskeleton) via tendons or equivalent structures is fundamental for movement and stability of the body. The molecular and cellular processes underpinning muscle formation are well-established and significant advances have been made in understanding tendon development. However, the mechanisms contributing to proper connection between these two tissues have received less attention. Observations of coordinated development of tendons and muscles suggest these tissues may interact during the different steps in their development. There is growing evidence that, depending on animal model and muscle type, these interactions can take place from progenitor induction to the final step of the formation of the musculoskeletal system. Here, we briefly review and compare the mechanisms behind muscle and tendon interaction throughout the development of vertebrates and Drosophila before going on to discuss our recent findings on the coordinated development of muscles and tendon-like structures in Drosophila leg. By altering apodeme formation (the functional Drosophila equivalent of tendons in vertebrates) during the early steps of leg development, we affect the spatial localization of subsequent myoblasts. These findings provide the first evidence of the developmental impact of early interactions between muscle and tendon-like precursors, and confirm the appendicular Drosophila muscle system as a valuable model for studying these processes.

Coordinated Development of Muscles and Tendon-Like Structures: Early Interactions in the Drosophila Leg

PubMed Central

Soler, Cedric; Laddada, Lilia; Jagla, Krzysztof

2016-01-01

The formation of the musculoskeletal system is a remarkable example of tissue assembly. In both vertebrates and invertebrates, precise connectivity between muscles and skeleton (or exoskeleton) via tendons or equivalent structures is fundamental for movement and stability of the body. The molecular and cellular processes underpinning muscle formation are well-established and significant advances have been made in understanding tendon development. However, the mechanisms contributing to proper connection between these two tissues have received less attention. Observations of coordinated development of tendons and muscles suggest these tissues may interact during the different steps in their development. There is growing evidence that, depending on animal model and muscle type, these interactions can take place from progenitor induction to the final step of the formation of the musculoskeletal system. Here, we briefly review and compare the mechanisms behind muscle and tendon interaction throughout the development of vertebrates and Drosophila before going on to discuss our recent findings on the coordinated development of muscles and tendon-like structures in Drosophila leg. By altering apodeme formation (the functional Drosophila equivalent of tendons in vertebrates) during the early steps of leg development, we affect the spatial localization of subsequent myoblasts. These findings provide the first evidence of the developmental impact of early interactions between muscle and tendon-like precursors, and confirm the appendicular Drosophila muscle system as a valuable model for studying these processes. PMID:26869938

Numerical Simulation of the Global Star Formation Pattern in the LMC

NASA Astrophysics Data System (ADS)

Gardiner, L. T.; Turfus, C.

Dottori et al. (1996, ApJ 461, 742) have recently presented evidence for the idea that the observed distribution of young star clusters in the Large Magellanic Cloud (LMC) has resulted from the gravitational perturbation induced by a bar potential offset from the LMC disk center. We have constructed a dynamical model of the LMC to examine the effects of such an off-center perturbation on the global distribution of the gas and star formation activity. We have used a newly developed hybrid N-body/cellular automaton scheme for modeling star formation in galaxies which incorporates the dual mechanisms of gravitational instability and self-propagating star formation, combined with feedback of kinetic energy from star-forming regions into the interstellar medium. We find that a weak rotating bar perturbation, whose center is displaced by 0.6 kpc from the disk center, gives rise to an asymmetric spiral structure which mimics the chains of recent star formation observed in the LMC as well as delineating activity in the bar region. Large gas concentrations are produced where the spiral arms merge in the northern part of the galaxy, and such structures may have observed counterparts in giant star-forming complexes such as Constellation III in the NE part of the LMC.

Airborne Astronomy Program

NASA Technical Reports Server (NTRS)

Butner, Harold M.

1999-01-01

Our understanding about the inter-relationship between the collapsing cloud envelope and the disk has been greatly altered. While the dominant star formation models invoke free fall collapse and r(sup -1.5) density profile, other star formation models are possible. These models invoke either different cloud starting conditions or the mediating effects of magnetic fields to alter the cloud geometry during collapse. To test these models, it is necessary to understand the envelope's physical structure. The discovery of disks, based on millimeter observations around young stellar objects, however makes a simple interpretation of the emission complicated. Depending on the wavelength, the disk or the envelope could dominate emission from a star. In addition, the discovery of planets around other stars has made understanding the disks in their own right quite important. Many star formation models predict disks should form naturally as the star is forming. In many cases, the information we derive about disk properties depends implicitly on the assumed envelope properties. How to understand the two components and their interaction with each other is a key problem of current star formation.

Genus Topology of Structure in the Sloan Digital Sky Survey: Model Testing

NASA Astrophysics Data System (ADS)

Gott, J. Richard, III; Hambrick, D. Clay; Vogeley, Michael S.; Kim, Juhan; Park, Changbom; Choi, Yun-Young; Cen, Renyue; Ostriker, Jeremiah P.; Nagamine, Kentaro

2008-03-01

We measure the three-dimensional topology of large-scale structure in the Sloan Digital Sky Survey (SDSS). This allows the genus statistic to be measured with unprecedented statistical accuracy. The sample size is now sufficiently large to allow the topology to be an important tool for testing galaxy formation models. For comparison, we make mock SDSS samples using several state-of-the-art N-body simulations: the Millennium run of Springel et al. (10 billion particles), the Kim & Park CDM models (1.1 billion particles), and the Cen & Ostriker hydrodynamic code models (8.6 billion cell hydro mesh). Each of these simulations uses a different method for modeling galaxy formation. The SDSS data show a genus curve that is broadly characteristic of that produced by Gaussian random-phase initial conditions. Thus, the data strongly support the standard model of inflation where Gaussian random-phase initial conditions are produced by random quantum fluctuations in the early universe. But on top of this general shape there are measurable differences produced by nonlinear gravitational effects and biasing connected with galaxy formation. The N-body simulations have been tuned to reproduce the power spectrum and multiplicity function but not topology, so topology is an acid test for these models. The data show a "meatball" shift (only partly due to the Sloan Great Wall of galaxies) that differs at the 2.5 σ level from the results of the Millenium run and the Kim & Park dark halo models, even including the effects of cosmic variance.

Structural model of the amyloid fibril formed by beta(2)-microglobulin #21-31 fragment based on vibrational spectroscopy.

PubMed

Hiramatsu, Hirotsugu; Goto, Yuji; Naiki, Hironobu; Kitagawa, Teizo

2005-06-08

A structural model of amyloid fibril formed by the #21-31 fragment of beta2-microglobulin is proposed from microscope IR measurements on specifically 13C-labeled peptide fibrils and Raman spectra of the dispersed fibril solution. The 13C-shifted amide frequency indicated the secondary structure of the labeled residues. The IR spectra have demonstrated that the region between F22 and V27 forms the core part with the extended beta-sheet structure. Raman spectra indicated the formation of a dimer with a disulfide bridge between C25 residues.

Spatial competition and price formation

NASA Astrophysics Data System (ADS)

Nagel, Kai; Shubik, Martin; Paczuski, Maya; Bak, Per

2000-12-01

We look at price formation in a retail setting, that is, companies set prices, and consumers either accept prices or go someplace else. In contrast to most other models in this context, we use a two-dimensional spatial structure for information transmission, that is, consumers can only learn from nearest neighbors. Many aspects of this can be understood in terms of generalized evolutionary dynamics. In consequence, we first look at spatial competition and cluster formation without price. This leads to establishement size distributions, which we compare to reality. After some theoretical considerations, which at least heuristically explain our simulation results, we finally return to price formation, where we demonstrate that our simple model with nearly no organized planning or rationality on the part of any of the agents indeed leads to an economically plausible price.

Atomic Step Formation on Sapphire Surface in Ultra-precision Manufacturing

PubMed Central

Wang, Rongrong; Guo, Dan; Xie, Guoxin; Pan, Guoshun

2016-01-01

Surfaces with controlled atomic step structures as substrates are highly relevant to desirable performances of materials grown on them, such as light emitting diode (LED) epitaxial layers, nanotubes and nanoribbons. However, very limited attention has been paid to the step formation in manufacturing process. In the present work, investigations have been conducted into this step formation mechanism on the sapphire c (0001) surface by using both experiments and simulations. The step evolutions at different stages in the polishing process were investigated with atomic force microscopy (AFM) and high resolution transmission electron microscopy (HRTEM). The simulation of idealized steps was constructed theoretically on the basis of experimental results. It was found that (1) the subtle atomic structures (e.g., steps with different sawteeth, as well as steps with straight and zigzag edges), (2) the periodicity and (3) the degree of order of the steps were all dependent on surface composition and miscut direction (step edge direction). A comparison between experimental results and idealized step models of different surface compositions has been made. It has been found that the structure on the polished surface was in accordance with some surface compositions (the model of single-atom steps: Al steps or O steps). PMID:27444267

The remnants of galaxy formation from a panoramic survey of the region around M31.

PubMed

McConnachie, Alan W; Irwin, Michael J; Ibata, Rodrigo A; Dubinski, John; Widrow, Lawrence M; Martin, Nicolas F; Côté, Patrick; Dotter, Aaron L; Navarro, Julio F; Ferguson, Annette M N; Puzia, Thomas H; Lewis, Geraint F; Babul, Arif; Barmby, Pauline; Bienaymé, Olivier; Chapman, Scott C; Cockcroft, Robert; Collins, Michelle L M; Fardal, Mark A; Harris, William E; Huxor, Avon; Mackey, A Dougal; Peñarrubia, Jorge; Rich, R Michael; Richer, Harvey B; Siebert, Arnaud; Tanvir, Nial; Valls-Gabaud, David; Venn, Kimberly A

2009-09-03

In hierarchical cosmological models, galaxies grow in mass through the continual accretion of smaller ones. The tidal disruption of these systems is expected to result in loosely bound stars surrounding the galaxy, at distances that reach 10-100 times the radius of the central disk. The number, luminosity and morphology of the relics of this process provide significant clues to galaxy formation history, but obtaining a comprehensive survey of these components is difficult because of their intrinsic faintness and vast extent. Here we report a panoramic survey of the Andromeda galaxy (M31). We detect stars and coherent structures that are almost certainly remnants of dwarf galaxies destroyed by the tidal field of M31. An improved census of their surviving counterparts implies that three-quarters of M31's satellites brighter than M(v) = -6 await discovery. The brightest companion, Triangulum (M33), is surrounded by a stellar structure that provides persuasive evidence for a recent encounter with M31. This panorama of galaxy structure directly confirms the basic tenets of the hierarchical galaxy formation model and reveals the shared history of M31 and M33 in the unceasing build-up of galaxies.

Atomic Step Formation on Sapphire Surface in Ultra-precision Manufacturing

NASA Astrophysics Data System (ADS)

Wang, Rongrong; Guo, Dan; Xie, Guoxin; Pan, Guoshun

2016-07-01

Surfaces with controlled atomic step structures as substrates are highly relevant to desirable performances of materials grown on them, such as light emitting diode (LED) epitaxial layers, nanotubes and nanoribbons. However, very limited attention has been paid to the step formation in manufacturing process. In the present work, investigations have been conducted into this step formation mechanism on the sapphire c (0001) surface by using both experiments and simulations. The step evolutions at different stages in the polishing process were investigated with atomic force microscopy (AFM) and high resolution transmission electron microscopy (HRTEM). The simulation of idealized steps was constructed theoretically on the basis of experimental results. It was found that (1) the subtle atomic structures (e.g., steps with different sawteeth, as well as steps with straight and zigzag edges), (2) the periodicity and (3) the degree of order of the steps were all dependent on surface composition and miscut direction (step edge direction). A comparison between experimental results and idealized step models of different surface compositions has been made. It has been found that the structure on the polished surface was in accordance with some surface compositions (the model of single-atom steps: Al steps or O steps).

Kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying

NASA Astrophysics Data System (ADS)

Kameya, Yuki

2017-06-01

A kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying is presented. The proposed two-dimensional model addresses the dynamics of nanoparticles in the vertical plane of a drying nanocolloid film. The gas-liquid interface movement due to solvent evaporation was controlled by a time-dependent chemical potential, and the resultant particle dynamics including Brownian diffusion and aggregate growth were calculated. Simulations were performed at various Peclet numbers defined based on the rate ratio of solvent evaporation and nanoparticle diffusion. At high Peclet numbers, nanoparticles accumulated at the top layer of the liquid film and eventually formed a skin layer, causing the formation of a particulate film with a densely packed structure. At low Peclet numbers, enhanced particle diffusion led to significant particle aggregation in the bulk colloid, and the resulting film structure became highly porous. The simulated results showed some typical characteristics of a drying nanocolloid that had been reported experimentally. Finally, the potential of the model as well as the remaining challenges are discussed.

Using PAFEC as a preprocessor for COSMIC/NASTRAN

NASA Technical Reports Server (NTRS)

Gray, W. H.; Baudry, T. V.

1983-01-01

Programs for Automatic Finite Element Calculations (PAFEC) is a general purpose, three dimensional linear and nonlinear finite element program (ref. 1). PAFEC's features include free format input utilizing engineering keywords, powerful mesh generating facilities, sophisticated data base management procedures, and extensive data validation checks. Presented here is a description of a software interface that permits PAFEC to be used as a preprocessor for COSMIC/NASTRAN. This user friendly software, called PAFCOS, frees the stress analyst from the laborious and error prone procedure of creating and debugging a rigid format COSMIC/NASTRAN bulk data deck. By interactively creating and debugging a finite element model with PAFEC, thus taking full advantage of the free format engineering keyword oriented data structure of PAFEC, the amount of time spent during model generation can be drastically reduced. The PAFCOS software will automatically convert a PAFEC data structure into a COSMIC/NASTRAN bulk data deck. The capabilities and limitations of the PAFCOS software are fully discussed in the following report.

Formation of gut-like structures in vitro from mouse embryonic stem cells.

PubMed

Torihashi, Shigeko

2006-01-01

Embryonic stem (ES) cells have the potential to differentiate into all cell types originating from the three germ layers; however, there are still few reports about the formation of functional organs from embryonic stem cells. Recently, we reported that by hanging drops of mouse ES cells, embryoid bodies (EBs) formed gut-like structures in vitro composed of three layers corresponding to the epithelium, lamina propria, and musculature. The morphological features and the process of formation are similar to gut and its organogenesis in vivo. Thus, this is a good model for development of the gut and a useful tool for analysis of the factors required for gut organogenesis. The protocol basically involves a method of hanging drops to make EBs, which are then plated on coated dishes for outgrowth. EBs develop to form gut-like structures when induced to spontaneously enter a program of differentiation in vitro without addition of any extrinsic factors.

Polyunsaturated Fatty Acids in Lipid Bilayers and Tubules

NASA Astrophysics Data System (ADS)

Hirst, Linda S.; Yuan, Jing; Pramudya, Yohannes; Nguyen, Lam T.

2007-03-01

Omega-3 polyunsaturated fatty acids (PUFAs) are found in a variety of biological membranes and have been implicated with lipid raft formation and possible function, typical molecules include DHA (Docosahexanoic Acid) and AA (Alphalinoleic Acid) which have been the focus of considerable attention in recent years. We are interested in the phase behavior of these molecules in the lipid bilayer. The addition of lipid molecules with polyunsaturated chains has a clear effect on the fluidity and curvature of the membrane and we investigate the effects the addition of polyunsaturated lipids on bilayer structure and tubule formation. Self-assembled cylindrical lipid tubules have attracted considerable attention because of their interesting structures and potential technological applications. Using x-ray diffraction techniques, Atomic Force Microscopy and confocal fluorescence imaging, both symmetric and mixed chain lipids were incorporated into model membranes and the effects on bilayer structure and tubule formation investigated.

Assembly kinetics determine the architecture of α-actinin crosslinked F-actin networks.

PubMed

Falzone, Tobias T; Lenz, Martin; Kovar, David R; Gardel, Margaret L

2012-05-29

The actin cytoskeleton is organized into diverse meshworks and bundles that support many aspects of cell physiology. Understanding the self-assembly of these actin-based structures is essential for developing predictive models of cytoskeletal organization. Here we show that the competing kinetics of bundle formation with the onset of dynamic arrest arising from filament entanglements and crosslinking determine the architecture of reconstituted actin networks formed with α-actinin crosslinks. Crosslink-mediated bundle formation only occurs in dilute solutions of highly mobile actin filaments. As actin polymerization proceeds, filament mobility and bundle formation are arrested concomitantly. By controlling the onset of dynamic arrest, perturbations to actin assembly kinetics dramatically alter the architecture of biochemically identical samples. Thus, the morphology of reconstituted F-actin networks is a kinetically determined structure similar to those formed by physical gels and glasses. These results establish mechanisms controlling the structure and mechanics in diverse semiflexible biopolymer networks.

Modeling the fusion of cylindrical bioink particles in post bioprinting structure formation

NASA Astrophysics Data System (ADS)

McCune, Matt; Shafiee, Ashkan; Forgacs, Gabor; Kosztin, Ioan

2015-03-01

Cellular Particle Dynamics (CPD) is an effective computational method to describe the shape evolution and biomechanical relaxation processes in multicellular systems. Thus, CPD is a useful tool to predict the outcome of post-printing structure formation in bioprinting. The predictive power of CPD has been demonstrated for multicellular systems composed of spherical bioink units. Experiments and computer simulations were related through an independently developed theoretical formalism based on continuum mechanics. Here we generalize the CPD formalism to (i) include cylindrical bioink particles often used in specific bioprinting applications, (ii) describe the more realistic experimental situation in which both the length and the volume of the cylindrical bioink units decrease during post-printing structure formation, and (iii) directly connect CPD simulations to the corresponding experiments without the need of the intermediate continuum theory inherently based on simplifying assumptions. Work supported by NSF [PHY-0957914]. Computer time provided by the University of Missouri Bioinformatics Consortium.

Model of heap formation in vibrated gravitational suspensions.

PubMed

Ebata, Hiroyuki; Sano, Masaki

2015-11-01

In vertically vibrated dense suspensions, several localized structures have been discovered, such as heaps, stable holes, expanding holes, and replicating holes. Because an inclined free fluid surface is difficult to maintain because of gravitational pressure, the mechanism of those structures is not understood intuitively. In this paper, as a candidate for the driving mechanism, we focus on the boundary condition on a solid wall: the slip-nonslip switching boundary condition in synchronization with vertical vibration. By applying the lubrication approximation, we derived the time evolution equation of the fluid thickness from the Oldroyd-B fluid model. In our model we show that the initially flat fluid layer becomes unstable in a subcritical manner, and heaps and convectional flow appear. The obtained results are consistent with those observed experimentally. We also find that heaps climb a slope when the bottom is slightly inclined. We show that viscoelasticity enhances heap formation and climbing of a heap on the slope.

A Strategy for Integrating a Large Finite Element Model: X-33 Lessons Learned

NASA Technical Reports Server (NTRS)

McGhee, David S.

2000-01-01

The X-33 vehicle is an advanced technology demonstrator sponsored by NASA. For the past three years the Structural Dynamics & Loads Group of NASA's Marshall Space Flight Center has had the task of integrating the X-33 vehicle structural finite element model. In that time, five versions of the integrated vehicle model have been produced and a strategy has evolved that would benefit anyone given the task of integrating structural finite element models that have been generated by various modelers and companies. The strategy that has been presented here consists of six decisions that need to be made. These six decisions are: purpose of model, units, common material list, model numbering, interface control, and archive format. This strategy has been proved and expanded from experience on the X-33 vehicle.

The Effect of Water and Confinement on Self-Assembly of Imidazolium Based Ionic Liquids at Mica Interfaces

PubMed Central

Cheng, H.-W.; Dienemann, J.-N.; Stock, P.; Merola, C.; Chen, Y.-J.; Valtiner, M.

2016-01-01

Tuning chemical structure and molecular layering of ionic liquids (IL) at solid interfaces offers leverage to tailor performance of ILs in applications such as super-capacitors, catalysis or lubrication. Recent experimental interpretations suggest that ILs containing cations with long hydrophobic tails form well-ordered bilayers at interfaces. Here we demonstrate that interfacial bilayer formation is not an intrinsic quality of hydrophobic ILs. In contrast, bilayer formation is triggered by boundary conditions including confinement, surface charging and humidity present in the IL. Therefore, we performed force versus distance profiles using atomic force microscopy and the surface forces apparatus. Our results support models of disperse low-density bilayer formation in confined situations, at high surface charging and/or in the presence of water. Conversely, interfacial structuring of long-chain ILs in dry environments and at low surface charging is disordered and dominated by bulk structuring. Our results demonstrate that boundary conditions such as charging, confinement and doping by impurities have decisive influence on structure formation of ILs at interfaces. As such, these results have important implications for understanding the behavior of solid/IL interfaces as they significantly extend previous interpretations. PMID:27452615

The Effect of Water and Confinement on Self-Assembly of Imidazolium Based Ionic Liquids at Mica Interfaces.

PubMed

Cheng, H-W; Dienemann, J-N; Stock, P; Merola, C; Chen, Y-J; Valtiner, M

2016-07-25

Tuning chemical structure and molecular layering of ionic liquids (IL) at solid interfaces offers leverage to tailor performance of ILs in applications such as super-capacitors, catalysis or lubrication. Recent experimental interpretations suggest that ILs containing cations with long hydrophobic tails form well-ordered bilayers at interfaces. Here we demonstrate that interfacial bilayer formation is not an intrinsic quality of hydrophobic ILs. In contrast, bilayer formation is triggered by boundary conditions including confinement, surface charging and humidity present in the IL. Therefore, we performed force versus distance profiles using atomic force microscopy and the surface forces apparatus. Our results support models of disperse low-density bilayer formation in confined situations, at high surface charging and/or in the presence of water. Conversely, interfacial structuring of long-chain ILs in dry environments and at low surface charging is disordered and dominated by bulk structuring. Our results demonstrate that boundary conditions such as charging, confinement and doping by impurities have decisive influence on structure formation of ILs at interfaces. As such, these results have important implications for understanding the behavior of solid/IL interfaces as they significantly extend previous interpretations.

Laser-induced structure formation on stretched polymer foils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bityurin, Nikita; Arnold, Nikita; Baeuerle, Dieter

2007-04-15

Noncoherent structures that develop during UV laser ablation of stretched semicrystalline polymer foils are a very general phenomenon. A thermodynamic model based on stress relaxation within the modified layer of the polymer surface describes the main features of the observed phenomena, and, in particular, the dependence of the period of structures on laser wavelength, fluence, and number of laser pulses.

Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

PubMed

Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

2010-05-24

We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng; ...

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematicallymore » compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.« less

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

PubMed

Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematicallymore » compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.« less

Formation of an 18R long-period stacking ordered structure in rapidly solidified Mg{sub 88}Y{sub 8}Zn{sub 4} alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garcés, Gerardo, E-mail: ggarces@cenim.csic.es

The formation of the long-period stacking ordered structure (LPSO) in a Mg{sub 88}Y{sub 8}Zn{sub 4}(at%) ribbon produced by melt spinning was studied using high energy X-ray synchrotron radiation diffraction during in-situ isochronal heating and transmission electron microscopy. The microstructure of the rapidly solidified ribbons is characterised by fine magnesium grains with yttrium and zinc in solid solution and primary 18R LPSO-phase segregated at grain boundaries. Using differential scanning calorimetry, a strong exothermal peak was observed around 300 °C which was associated with the development of the 18R-type LPSO-phase in the magnesium grains. The apparent activation energy calculated using the Kissingermore » model was 125 KJmol{sup −1} and it is related to simultaneous diffusion of Y and Zn through magnesium basal plane. - Highlights: •The formation of the LPSO phase in rapidly solidified ribbons was studied. •The formation of the 18R LPSO starts at around 300 °C. •LPSO formation have to steps: Stacking faults along basal plane and then growth of 18R structure along the c direction.« less

Developing a customized multiple interview for dental school admissions.

PubMed

Gardner, Karen M

2014-04-01

From the early 1980s until recently, the University of British Columbia Faculty of Dentistry had employed the Canadian Dental Association (CDA) Structured Interview in its Phase 2 admissions process (with those applicants invited for interviews). While this structured interview had demonstrated reliability and validity, the Faculty of Dentistry came to believe that a multiple interview process using scenarios would help it better identify applicants who would match its mission. After a literature review that investigated such interview protocols as unstructured, semi-structured, computerized, and telephone formats, a multiple interview format was chosen. This format was seen as an emerging trend, with evidence that it has been deemed fairer by applicants, more reliable by interviewers, more difficult for applicants to provide set answers for the scenarios, and not to require as many interviewers as other formats. This article describes the process undertaken to implement a customized multiple interview format for admissions and reports these outcomes of the process: a smoothly running multiple interview; effective training protocols for staff, interviewers, and applicants; and reports from successful applicants and interviewers that they felt the multiple interview was a more reliable and fairer recruiting tool than other models.

Modeling Cytoskeletal Active Matter Systems

NASA Astrophysics Data System (ADS)

Blackwell, Robert

Active networks of filamentous proteins and crosslinking motor proteins play a critical role in many important cellular processes. One of the most important microtubule-motor protein assemblies is the mitotic spindle, a self-organized active liquid-crystalline structure that forms during cell division and that ultimately separates chromosomes into two daughter cells. Although the spindle has been intensively studied for decades, the physical principles that govern its self-organization and function remain mysterious. To evolve a better understanding of spindle formation, structure, and dynamics, I investigate course-grained models of active liquid-crystalline networks composed of microtubules, modeled as hard spherocylinders, in diffusive equilibrium with a reservoir of active crosslinks, modeled as hookean springs that can adsorb to microtubules and and translocate at finite velocity along the microtubule axis. This model is investigated using a combination of brownian dynamics and kinetic monte carlo simulation. I have further refined this model to simulate spindle formation and kinetochore capture in the fission yeast S. pombe. I then make predictions for experimentally realizable perturbations in motor protein presence and function in S. pombe.

The Galactic interstellar medium: foregrounds and star formation

NASA Astrophysics Data System (ADS)

Miville-Deschênes, Marc-Antoine

2018-05-01

This review presents briefly two aspects of Galactic interstellar medium science that seem relevant for studying EoR. First, we give some statistical properties of the Galactic foreground emission in the diffuse regions of the sky. The properties of the emission observed in projection on the plane of the sky are then related to how matter is organised along the line of sight. The diffuse atomic gas is multi-phase, with dense filamentary structures occupying only about 1% of the volume but contributing to about 50% of the emission. The second part of the review presents aspect of structure formation in the Galactic interstellar medium that could be relevant for the subgrid physics used to model the formation of the first stars.

The evolution of structural and chemical heterogeneity during rapid solidification at gas atomization

NASA Astrophysics Data System (ADS)

Golod, V. M.; Sufiiarov, V. Sh

2017-04-01

Gas atomization is a high-performance process for manufacturing superfine metal powders. Formation of the powder particles takes place primarily through the fragmentation of alloy melt flow with high-pressure inert gas, which leads to the formation of non-uniform sized micron-scale particles and subsequent their rapid solidification due to heat exchange with gas environment. The article presents results of computer modeling of crystallization process, simulation and experimental studies of the cellular-dendrite structure formation and microsegregation in different size particles. It presents results of adaptation of the approach for local nonequilibrium solidification to conditions of crystallization at gas atomization, detected border values of the particle size at which it is possible a manifestation of diffusionless crystallization.

GCM studies on Jovian polar dynamics

NASA Astrophysics Data System (ADS)

Tabataba-Vakili, F.; Orton, G.; Li, C.; Young, R. M.; Read, P. L.; Ingersoll, A. P.

2017-12-01

The Juno spacecraft has produced unparalleled measurements of the polar regions of Jupiter. Observations from JunoCAM and JIRAM (Jupiter Infrared Auroral Mapper) have revealed a structure of cyclonic vortices near the poles. We report simulations of the observed polar dynamics using a hierarchy of models from shallow-water to general circulation models with increasing detail. An initialized, unforced shallow-water model of the polar region results in merging cyclones, producing a Saturn-like polar vortex. Further investigations with more detailed models aim to recreate the observed polar structures on Jupiter and investigate the difference between vortical structures on Saturn and Jupiter. Identifying this difference may shed light on the formation and maintenance mechanisms of the observed vortices.

Final Report: Mechanisms of sputter ripple formation: coupling among energetic ions, surface kinetics, stress and composition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chason, Eric; Shenoy, Vivek

Self-organized pattern formation enables the creation of nanoscale surface structures over large areas based on fundamental physical processes rather than an applied template. Low energy ion bombardment is one such method that induces the spontaneous formation of a wide variety of interesting morphological features (e.g., sputter ripples and/or quantum dots). This program focused on the processes controlling sputter ripple formation and the kinetics controlling the evolution of surfaces and nanostructures in high flux environments. This was done by using systematic, quantitative experiments to measure ripple formation under a variety of processing conditions coupled with modeling to interpret the results.

A model for the evolution of the Earth's mantle structure since the Early Paleozoic

NASA Astrophysics Data System (ADS)

Zhang, Nan; Zhong, Shijie; Leng, Wei; Li, Zheng-Xiang

2010-06-01

Seismic tomography studies indicate that the Earth's mantle structure is characterized by African and Pacific seismically slow velocity anomalies (i.e., superplumes) and circum-Pacific seismically fast anomalies (i.e., a globally spherical harmonic degree 2 structure). However, the cause for and time evolution of the African and Pacific superplumes and the degree 2 mantle structure remain poorly understood with two competing proposals. First, the African and Pacific superplumes have remained largely unchanged for at least the last 300 Myr and possibly much longer. Second, the African superplume is formed sometime after the formation of Pangea (i.e., at 330 Ma) and the mantle in the African hemisphere is predominated by cold downwelling structures before and during the assembly of Pangea, while the Pacific superplume has been stable for the Pangea supercontinent cycle (i.e., globally a degree 1 structure before the Pangea formation). Here, we construct a proxy model of plate motions for the African hemisphere for the last 450 Myr since the Early Paleozoic using the paleogeographic reconstruction of continents constrained by paleomagnetic and geological observations. Coupled with assumed oceanic plate motions for the Pacific hemisphere, this proxy model for the plate motion history is used as time-dependent surface boundary condition in three-dimensional spherical models of thermochemical mantle convection to study the evolution of mantle structure, particularly the African mantle structure, since the Early Paleozoic. Our model calculations reproduce well the present-day mantle structure including the African and Pacific superplumes and generally support the second proposal with a dynamic cause for the superplume structure. Our results suggest that while the mantle in the African hemisphere before the assembly of Pangea is predominated by the cold downwelling structure resulting from plate convergence between Gondwana and Laurussia, it is unlikely that the bulk of the African superplume structure can be formed before ˜230 Ma (i.e., ˜100 Myr after the assembly of Pangea). Particularly, the last 120 Myr plate motion plays an important role in generating the African superplume. Our models have implications for understanding the global-scale magmatism, tectonics, mantle dynamics, and thermal evolution history for the Earth since the Early Paleozoic.

An Environmentally Sensitive Fluorescent Dye as a Multidimensional Probe of Amyloid Formation

PubMed Central

2016-01-01

We have explored amyloid formation using poly(amino acid) model systems in which differences in peptide secondary structure and hydrophobicity can be introduced in a controlled manner. We show that an environmentally sensitive fluorescent dye, dapoxyl, is able to identify β-sheet structure and hydrophobic surfaces, structural features likely to be related to toxicity, as a result of changes in its excitation and emission profiles and its relative quantum yield. These results show that dapoxyl is a multidimensional probe of the time dependence of amyloid aggregation, which provides information about the presence and nature of metastable aggregation intermediates that is inaccessible to the conventional probes that rely on changes in quantum yield alone. PMID:26865546

Mapping the structural order of laser-induced periodic surface structures in thin polymer films by microfocus beam grazing incidence small-angle X-ray scattering.

PubMed

Martín-Fabiani, Ignacio; Rebollar, Esther; García-Gutiérrez, Mari Cruz; Rueda, Daniel R; Castillejo, Marta; Ezquerra, Tiberio A

2015-02-11

In this work we present an accurate mapping of the structural order of laser-induced periodic surface structures (LIPSS) in spin-coated thin polymer films, via a microfocus beam grazing incidence small-angle X-ray scattering (μGISAXS) scan, GISAXS modeling, and atomic force microscopy imaging all along the scanned area. This combined study has allowed the evaluation of the effects on LIPSS formation due to nonhomogeneous spatial distribution of the laser pulse energy, mapping with micrometric resolution the evolution of the period and degree of structural order of LIPSS across the laser beam diameter in a direction perpendicular to the polarization vector. The experiments presented go one step further toward controlling nanostructure formation in LIPSS through a deep understanding of the parameters that influence this process.

Mechanical compaction directly modulates the dynamics of bile canaliculi formation.

PubMed

Wang, Yan; Toh, Yi-Chin; Li, Qiushi; Nugraha, Bramasta; Zheng, Baixue; Lu, Thong Beng; Gao, Yi; Ng, Mary Mah Lee; Yu, Hanry

2013-02-01

Homeostatic pressure-driven compaction is a ubiquitous mechanical force in multicellular organisms and is proposed to be important in the maintenance of multicellular tissue integrity and function. Previous cell-free biochemical models have demonstrated that there are cross-talks between compaction forces and tissue structural functions, such as cell-cell adhesion. However, its involvement in physiological tissue function has yet to be directly demonstrated. Here, we use the bile canaliculus (BC) as a physiological example of a multicellular functional structure in the liver, and employ a novel 3D microfluidic hepatocyte culture system to provide an unprecedented opportunity to experimentally modulate the compaction states of primary hepatocyte aggregates in a 3D physiological-mimicking environment. Mechanical compaction alters the physical attributes of the hepatocyte aggregates, including cell shape, cell packing density and cell-cell contact area, but does not impair the hepatocytes' remodeling and functional capabilities. Characterization of structural and functional polarity shows that BC formation in compact hepatocyte aggregates is accelerated to as early as 12 hours post-seeding; whereas non-compact control requires 48 hours for functional BC formation. Further dynamic immunofluorescence imaging and gene expression profiling reveal that compaction accelerated BC formation is accompanied by changes in actin cytoskeleton remodeling dynamics and transcriptional levels of hepatic nuclear factor 4α and Annexin A2. Our report not only provides a novel strategy of modeling BC formation for in vitro hepatology research, but also shows a first instance that homeostatic pressure-driven compaction force is directly coupled to the higher-order multicellular functions.

Monodisperse self-assembly in a model with protein-like interactions

NASA Astrophysics Data System (ADS)

Wilber, Alex W.; Doye, Jonathan P. K.; Louis, Ard A.; Lewis, Anna C. F.

2009-11-01

We study the self-assembly behavior of patchy particles with "proteinlike" interactions that can be considered as a minimal model for the assembly of viral capsids and other shell-like protein complexes. We thoroughly explore the thermodynamics and dynamics of self-assembly as a function of the parameters of the model and find robust assembly of all target structures considered. Optimal assembly occurs in the region of parameter space where a free energy barrier regulates the rate of nucleation, thus preventing the premature exhaustion of the supply of monomers that can lead to the formation of incomplete shells. The interactions also need to be specific enough to prevent the assembly of malformed shells, but while maintaining kinetic accessibility. Free energy landscapes computed for our model have a funnel-like topography guiding the system to form the target structure and show that the torsional component of the interparticle interactions prevents the formation of disordered aggregates that would otherwise act as kinetic traps.

Four-Phase Dendritic Model for the Prediction of Macrosegregation, Shrinkage Cavity, and Porosity in a 55-Ton Ingot

NASA Astrophysics Data System (ADS)

Ge, Honghao; Ren, Fengli; Li, Jun; Han, Xiujun; Xia, Mingxu; Li, Jianguo

2017-03-01

A four-phase dendritic model was developed to predict the macrosegregation, shrinkage cavity, and porosity during solidification. In this four-phase dendritic model, some important factors, including dendritic structure for equiaxed crystals, melt convection, crystals sedimentation, nucleation, growth, and shrinkage of solidified phases, were taken into consideration. Furthermore, in this four-phase dendritic model, a modified shrinkage criterion was established to predict shrinkage porosity (microporosity) of a 55-ton industrial Fe-3.3 wt pct C ingot. The predicted macrosegregation pattern and shrinkage cavity shape are in a good agreement with experimental results. The shrinkage cavity has a significant effect on the formation of positive segregation in hot top region, which generally forms during the last stage of ingot casting. The dendritic equiaxed grains also play an important role on the formation of A-segregation. A three-dimensional laminar structure of A-segregation in industrial ingot was, for the first time, predicted by using a 3D case simulation.

Computer simulation of formation and decomposition of Au13 nanoparticles

NASA Astrophysics Data System (ADS)

Stishenko, P.; Svalova, A.

2017-08-01

To study the Ostwald ripening process of Au13 nanoparticles a two-scale model is constructed: analytical approximation of average nanoparticle energy as function of nanoparticle size and structural motive, and the Monte Carlo model of 1000 particles ensemble. Simulation results show different behavior of particles of different structural motives. The change of the distributions of atom coordination numbers during the Ostwald ripening process was observed. The nanoparticles of the equal size and shape with the face-centered cubic structure of the largest sizes appeared to be the most stable.

The formation of cosmic structure in a texture-seeded cold dark matter cosmogony

NASA Technical Reports Server (NTRS)

Gooding, Andrew K.; Park, Changbom; Spergel, David N.; Turok, Neil; Gott, Richard, III

1992-01-01

The growth of density fluctuations induced by global texture in an Omega = 1 cold dark matter (CDM) cosmogony is calculated. The resulting power spectra are in good agreement with each other, with more power on large scales than in the standard inflation plus CDM model. Calculation of related statistics (two-point correlation functions, mass variances, cosmic Mach number) indicates that the texture plus CDM model compares more favorably than standard CDM with observations of large-scale structure. Texture produces coherent velocity fields on large scales, as observed. Excessive small-scale velocity dispersions, and voids less empty than those observed may be remedied by including baryonic physics. The topology of the cosmic structure agrees well with observation. The non-Gaussian texture induced density fluctuations lead to earlier nonlinear object formation than in Gaussian models and may also be more compatible with recent evidence that the galaxy density field is non-Gaussian on large scales. On smaller scales the density field is strongly non-Gaussian, but this appears to be primarily due to nonlinear gravitational clustering. The velocity field on smaller scales is surprisingly Gaussian.

FluoroSim: A Visual Problem-Solving Environment for Fluorescence Microscopy

PubMed Central

Quammen, Cory W.; Richardson, Alvin C.; Haase, Julian; Harrison, Benjamin D.; Taylor, Russell M.; Bloom, Kerry S.

2010-01-01

Fluorescence microscopy provides a powerful method for localization of structures in biological specimens. However, aspects of the image formation process such as noise and blur from the microscope's point-spread function combine to produce an unintuitive image transformation on the true structure of the fluorescing molecules in the specimen, hindering qualitative and quantitative analysis of even simple structures in unprocessed images. We introduce FluoroSim, an interactive fluorescence microscope simulator that can be used to train scientists who use fluorescence microscopy to understand the artifacts that arise from the image formation process, to determine the appropriateness of fluorescence microscopy as an imaging modality in an experiment, and to test and refine hypotheses of model specimens by comparing the output of the simulator to experimental data. FluoroSim renders synthetic fluorescence images from arbitrary geometric models represented as triangle meshes. We describe three rendering algorithms on graphics processing units for computing the convolution of the specimen model with a microscope's point-spread function and report on their performance. We also discuss several cases where the microscope simulator has been used to solve real problems in biology. PMID:20431698

The Coupling of Macrosegregation with Grain Nucleation, Growth and Motion in DC Cast Aluminum Alloy Ingots

NASA Astrophysics Data System (ADS)

Založnik, Miha; Kumar, Arvind; Combeau, Hervé; Bedel, Marie; Jarry, Philippe; Waz, Emmanuel

The phenomena responsible for the formation of macrosegregations, and grain structures during solidification are closely intertwined. We present a model study of the formation of macrosegregation and grain structure in an industrial sized (350 mm thick) direct chill (DC) cast aluminum alloy slab. The modeling of these phenomena in DC casting is a challenging problem mainly due to the size of the products, the variety of the phenomena to be accounted for, and the non-linearities involved. We used a volume-averaged multiscale model that describes nucleation on grain refiner particles and grain growth, coupled with macroscopic transport: fluid flow driven by natural convection and shrinkage, transport of free-floating globular equiaxed grains, heat transfer, and solute transport. We analyze the heat and mass transfer in the slurry moving-grain zone that is a result of the coupling of the fluid flow and of the grain nucleation, growth and motion. We discuss the impact of the flow structure in the slurry zone and of the grain packing fraction on the macrosegregation.

Elucidating the role of transcription in shaping the 3D structure of the bacterial genome

NASA Astrophysics Data System (ADS)

Brandao, Hugo B.; Wang, Xindan; Rudner, David Z.; Mirny, Leonid

Active transcription has been linked to several genome conformation changes in bacteria, including the recruitment of chromosomal DNA to the cell membrane and formation of nucleoid clusters. Using genomic and imaging data as input into mathematical models and polymer simulations, we sought to explore the extent to which bacterial 3D genome structure could be explained by 1D transcription tracks. Using B. subtilis as a model organism, we investigated via polymer simulations the role of loop extrusion and DNA super-coiling on the formation of interaction domains and other fine-scale features that are visible in chromosome conformation capture (Hi-C) data. We then explored the role of the condensin structural maintenance of chromosome complex on the alignment of chromosomal arms. A parameter-free transcription traffic model demonstrated that mean chromosomal arm alignment can be quantitatively explained, and the effects on arm alignment in genomically rearranged strains of B. subtilis were accurately predicted. H.B. acknowledges support from the Natural Sciences and Engineering Research Council of Canada for a PGS-D fellowship.

The Extratropical Tropopause Inversion Layer

NASA Astrophysics Data System (ADS)

Ming, Alison; Haynes, Peter

2013-04-01

The extratropical tropopause inversion layer (TIL) is studied by analyzing numerical simulations with a dry idealized global circulation model. The model temperature field is relaxed towards different restoration profiles. We demonstrate that in simulations with the Held and Suarez restoration profile, a TIL is present in the steady state, whereas for a different restoration profile no TIL arises. Neither restoration profile includes a TIL-like structure and if an enhancement in the static stability occurs, it is a result of the model dynamics. We consider the mechanisms by which the TIL forms following previous work in attributing the formation to the structure of the residual circulation, but by further examining the relation of the residual circulation to the structure of the Eliassen-Palm flux convergence using the downward control principle. The presence of two separate regions of convergence of the Eliassen-Palm flux, one in the troposphere and the other in the stratosphere, is found to be necessary to the formation of the TIL. We also discuss the relations to other theories that emphasize the role of vertical gradients in radiatively active species.

MANPRINT Methods Monograph: Aiding the Development of Manned System Performance Criteria

DTIC Science & Technology

1989-06-01

the need for the new system. It may be necessary co derive these requirements from combat models. By modeling the capabilities of the current force ...FORMAT The O&O Plan describes how a system will be integrated into the force structure, deployed, operated, and supported in peacetime and wartime...for evaluation during OT I. 9. MANPOWER/ FORCE STRUCTURE ASSESSMENT. Estimate manpower require- ments per system, using unit, and total Army by

Measurements and Modeling of Soot Formation and Radiation in Microgravity Jet Diffusion Flames. Volume 4

NASA Technical Reports Server (NTRS)

Ku, Jerry C.; Tong, Li; Greenberg, Paul S.

1996-01-01

This is a computational and experimental study for soot formation and radiative heat transfer in jet diffusion flames under normal gravity (1-g) and microgravity (0-g) conditions. Instantaneous soot volume fraction maps are measured using a full-field imaging absorption technique developed by the authors. A compact, self-contained drop rig is used for microgravity experiments in the 2.2-second drop tower facility at NASA Lewis Research Center. On modeling, we have coupled flame structure and soot formation models with detailed radiation transfer calculations. Favre-averaged boundary layer equations with a k-e-g turbulence model are used to predict the flow field, and a conserved scalar approach with an assumed Beta-pdf are used to predict gaseous species mole fraction. Scalar transport equations are used to describe soot volume fraction and number density distributions, with formation and oxidation terms modeled by one-step rate equations and thermophoretic effects included. An energy equation is included to couple flame structure and radiation analyses through iterations, neglecting turbulence-radiation interactions. The YIX solution for a finite cylindrical enclosure is used for radiative heat transfer calculations. The spectral absorption coefficient for soot aggregates is calculated from the Rayleigh solution using complex refractive index data from a Drude- Lorentz model. The exponential-wide-band model is used to calculate the spectral absorption coefficient for H20 and C02. It is shown that when compared to results from true spectral integration, the Rosseland mean absorption coefficient can provide reasonably accurate predictions for the type of flames studied. The soot formation model proposed by Moss, Syed, and Stewart seems to produce better fits to experimental data and more physically sound than the simpler model by Khan et al. Predicted soot volume fraction and temperature results agree well with published data for a normal gravity co-flow laminar flames and turbulent jet flames. Predicted soot volume fraction results also agree with our data for 1-g and 0-g laminar jet names as well as 1-g turbulent jet flames.

Effect of the ordered interfacial water layer in protein complex formation: A nonlocal electrostatic approach

NASA Astrophysics Data System (ADS)

Rubinstein, A.; Sabirianov, R. F.; Mei, W. N.; Namavar, F.; Khoynezhad, A.

2010-08-01

Using a nonlocal electrostatic approach that incorporates the short-range structure of the contacting media, we evaluated the electrostatic contribution to the energy of the complex formation of two model proteins. In this study, we have demonstrated that the existence of an ordered interfacial water layer at the protein-solvent interface reduces the charging energy of the proteins in the aqueous solvent, and consequently increases the electrostatic contribution to the protein binding (change in free energy upon the complex formation of two proteins). This is in contrast with the finding of the continuum electrostatic model, which suggests that electrostatic interactions are not strong enough to compensate for the unfavorable desolvation effects.

Effect of the ordered interfacial water layer in protein complex formation: A nonlocal electrostatic approach.

PubMed

Rubinstein, A; Sabirianov, R F; Mei, W N; Namavar, F; Khoynezhad, A

2010-08-01

Using a nonlocal electrostatic approach that incorporates the short-range structure of the contacting media, we evaluated the electrostatic contribution to the energy of the complex formation of two model proteins. In this study, we have demonstrated that the existence of an ordered interfacial water layer at the protein-solvent interface reduces the charging energy of the proteins in the aqueous solvent, and consequently increases the electrostatic contribution to the protein binding (change in free energy upon the complex formation of two proteins). This is in contrast with the finding of the continuum electrostatic model, which suggests that electrostatic interactions are not strong enough to compensate for the unfavorable desolvation effects.

Opinion formation in a social network: The role of human activity

NASA Astrophysics Data System (ADS)

Grabowski, Andrzej

2009-03-01

The model of opinion formation in human population based on social impact theory is investigated numerically. On the basis of a database received from the on-line game server, we examine the structure of social network and human dynamics. We calculate the activity of individuals, i.e. the relative time devoted daily to interactions with others in the artificial society. We study the influence of correlation between the activity of an individual and its connectivity on the process of opinion formation. We find that such correlations have a significant influence on the temperature of the phase transition and the effect of the mass media, modeled as an external stimulation acting on the social network.

Use of a Dual-Structure Constitutive Model for Predicting the Long-Term Behavior of an Expansive Clay Buffer in a Nuclear Waste Repository

DOE PAGES

Vilarrasa, Víctor; Rutqvist, Jonny; Blanco Martin, Laura; ...

2015-12-31

Expansive soils are suitable as backfill and buffer materials in engineered barrier systems to isolate heat-generating nuclear waste in deep geological formations. The canisters containing nuclear waste would be placed in tunnels excavated at a depth of several hundred meters. The expansive soil should provide enough swelling capacity to support the tunnel walls, thereby reducing the impact of the excavation-damaged zone on the long-term mechanical and flow-barrier performance. In addition to their swelling capacity, expansive soils are characterized by accumulating irreversible strain on suction cycles and by effects of microstructural swelling on water permeability that for backfill or buffer materialsmore » can significantly delay the time it takes to reach full saturation. In order to simulate these characteristics of expansive soils, a dual-structure constitutive model that includes two porosity levels is necessary. The authors present the formulation of a dual-structure model and describe its implementation into a coupled fluid flow and geomechanical numerical simulator. The authors use the Barcelona Basic Model (BBM), which is an elastoplastic constitutive model for unsaturated soils, to model the macrostructure, and it is assumed that the strains of the microstructure, which are volumetric and elastic, induce plastic strain to the macrostructure. The authors tested and demonstrated the capabilities of the implemented dual-structure model by modeling and reproducing observed behavior in two laboratory tests of expansive clay. As observed in the experiments, the simulations yielded nonreversible strain accumulation with suction cycles and a decreasing swelling capacity with increasing confining stress. Finally, the authors modeled, for the first time using a dual-structure model, the long-term (100,000 years) performance of a generic heat-generating nuclear waste repository with waste emplacement in horizontal tunnels backfilled with expansive clay and hosted in a clay rock formation. The thermo-hydro-mechanical results of the dual-structure model were compared with those of the standard single-structure BBM. The main difference between the simulation results from the two models is that the dual-structure model predicted a time to fully saturate the expansive clay barrier on the order of thousands of years, whereas the standard single-structure BBM yielded a time on the order of tens of years. These examples show that a dual-structure model, such as the one presented here, is necessary to properly model the thermo-hydro-mechanical behavior of expansive soils.« less

Are reflective models appropriate for very short scales? Proofs of concept of formative models using the Ten-Item Personality Inventory.

PubMed

Myszkowski, Nils; Storme, Martin; Tavani, Jean-Louis

2018-04-27

Because of their length and objective of broad content coverage, very short scales can show limited internal consistency and structural validity. We argue that it is because their objectives may be better aligned with formative investigations than with reflective measurement methods that capitalize on content overlap. As proofs of concept of formative investigations of short scales, we investigate the Ten Item Personality Inventory (TIPI). In Study 1, we administered the TIPI and the Big Five Inventory (BFI) to 938 adults, and fitted a formative Multiple Indicator Multiple Causes model, which consisted of the TIPI items forming 5 latent variables, which in turn predicted the 5 BFI scores. These results were replicated in Study 2, on a sample of 759 adults, with, this time, the Revised NEO Personality Inventory (NEO-PI-R) as the external criterion. The models fit the data adequately, and moderate to strong significant effects (.37<|β|<.69, all p<.001) of all 5 latent formative variables on their corresponding BFI and NEOPI-R scores were observed. This study presents a formative approach that we propose to be more consistent with the aims of scales with broad content and short length like the TIPI. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

β-Hairpin-Mediated Formation of Structurally Distinct Multimers of Neurotoxic Prion Peptides

PubMed Central

Gill, Andrew C.

2014-01-01

Protein misfolding disorders are associated with conformational changes in specific proteins, leading to the formation of potentially neurotoxic amyloid fibrils. During pathogenesis of prion disease, the prion protein misfolds into β-sheet rich, protease-resistant isoforms. A key, hydrophobic domain within the prion protein, comprising residues 109–122, recapitulates many properties of the full protein, such as helix-to-sheet structural transition, formation of fibrils and cytotoxicity of the misfolded isoform. Using all-atom, molecular simulations, it is demonstrated that the monomeric 109–122 peptide has a preference for α-helical conformations, but that this peptide can also form β-hairpin structures resulting from turns around specific glycine residues of the peptide. Altering a single amino acid within the 109–122 peptide (A117V, associated with familial prion disease) increases the prevalence of β-hairpin formation and these observations are replicated in a longer peptide, comprising residues 106–126. Multi-molecule simulations of aggregation yield different assemblies of peptide molecules composed of conformationally-distinct monomer units. Small molecular assemblies, consistent with oligomers, comprise peptide monomers in a β-hairpin-like conformation and in many simulations appear to exist only transiently. Conversely, larger assemblies are comprised of extended peptides in predominately antiparallel β-sheets and are stable relative to the length of the simulations. These larger assemblies are consistent with amyloid fibrils, show cross-β structure and can form through elongation of monomer units within pre-existing oligomers. In some simulations, assemblies containing both β-hairpin and linear peptides are evident. Thus, in this work oligomers are on pathway to fibril formation and a preference for β-hairpin structure should enhance oligomer formation whilst inhibiting maturation into fibrils. These simulations provide an important new atomic-level model for the formation of oligomers and fibrils of the prion protein and suggest that stabilization of β-hairpin structure may enhance cellular toxicity by altering the balance between oligomeric and fibrillar protein assemblies. PMID:24498083

Monte Carlo kinetics simulations of ice-mantle formation on interstellar grains

NASA Astrophysics Data System (ADS)

Garrod, Robin

2015-08-01

The majority of interstellar dust-grain chemical kinetics models use rate equations, or alternative population-based simulation methods, to trace the time-dependent formation of grain-surface molecules and ice mantles. Such methods are efficient, but are incapable of considering explicitly the morphologies of the dust grains, the structure of the ices formed thereon, or the influence of local surface composition on the chemistry.A new Monte Carlo chemical kinetics model, MIMICK, is presented here, whose prototype results were published recently (Garrod 2013, ApJ, 778, 158). The model calculates the strengths and positions of the potential mimima on the surface, on the fly, according to the individual pair-wise (van der Waals) bonds between surface species, allowing the structure of the ice to build up naturally as surface diffusion and chemistry occur. The prototype model considered contributions to a surface particle's potential only from contiguous (or "bonded") neighbors; the full model considers contributions from surface constituents from short to long range. Simulations are conducted on a fully 3-D user-generated dust-grain with amorphous surface characteristics. The chemical network has also been extended from the simple water system previously published, and now includes 33 chemical species and 55 reactions. This allows the major interstellar ice components to be simulated, such as water, methane, ammonia and methanol, as well as a small selection of more complex molecules, including methyl formate (HCOOCH3).The new model results indicate that the porosity of interstellar ices are dependent on multiple variables, including gas density, the dust temperature, and the relative accretion rates of key gas-phase species. The results presented also have implications for the formation of complex organic molecules on dust-grain surfaces at very low temperatures.

The Differential Contributions of Conceptual Representation Format and Language Structure to Levels of Semantic Abstraction Capacity.

PubMed

Gainotti, Guido

2017-06-01

This paper reviews some controversies concerning the original and revised versions of the 'hub-and-spoke' model of conceptual representations and their implication for abstraction capacity levels. The 'hub-and-spoke' model, which is based on data gathered in patients with semantic dementia (SD), is the most authoritative model of conceptual knowledge. Patterson et al.'s (Nature Reviews Neuroscience, 8(12), 976-987, 2007) classical version of this model maintained that conceptual representations are stored in a unitary 'amodal' format in the right and left anterior temporal lobes (ATLs), because in SD the semantic disorder cuts across modalities and categories. Several authors questioned the unitary nature of these representations. They showed that the semantic impairment is 'multi-modal'only in the advanced stages of SD, when atrophy affects the ATLs bilaterally, but that impariments can be modality-specific in lateralised (early) stages of the disease. In these cases, SD mainly affects lexical-semantic knowledge when atrophy predominates on the left side and pictorial representations when atrophy prevails on the right side. Some aspects of the model (i.e. the importance of spokes, the multimodal format of representations and the graded convergence of modalities within the ATLs), which had already been outlined by Rogers et al. (Psychological Review, 111(1), 205-235, 2004) in a computational model of SD, were strengthened by these results. The relevance of these theoretical problems and of empirical data concerning the neural substrate of concrete and abstract words is discussed critically. The conclusion of the review is that the highest levels of abstraction are due more to the structuring influence of language than to the format of representations.

Mathematical modeling and simulation analysis of hydraulic fracture propagation in three-layered poro-elastic media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moon, H.Y.; Advani, S.H.; Lee, T.S.

1992-11-01

Hydraulic fracturing plays a pivotal role in the enhancement of oil and gas production recovery from low permeability reservoirs. The process of hydraulic fracturing entails the generation of a fracture by pumping fluids blended with special chemicals and proppants into the payzone at high injection rates and pressures to extend and wedge fractures. The mathematical modeling of hydraulically induced fractures generally incorporates coupling between the formation elasticity, fracture fluid flow, and fracture mechanics equations governing the formation structural responses, fluid pressure profile, and fracture growth. Two allied unsymmetric elliptic fracture models are developed for fracture configuration evolutions in three-layered rockmore » formations. The first approach is based on a Lagrangian formulation incorporating pertinent energy components associated with the formation structural responses and fracture fluid flow. The second model is based on a generalized variational principle, introducing an energy rate related functional. These models initially simulate a penny-shaped fracture, which becomes elliptic if the crack tips encounters (upper and/or lower) barriers with differential reservoir properties (in situ stresses, 16 elastic moduli, and fracture toughness-contrasts and fluid leak-off characteristics). The energy rate component magnitudes are determined to interpret the governing hydraulic fracture mechanisms during fracture evolution. The variational principle is extended to study the phenomenon and consequences of fluid lag in fractures. Finally, parametric sensitivity and energy rate investigations to evaluate the roles of controllable hydraulic treatment variables and uncontrollable reservoir property characterization parameters are performed. The presented field applications demonstrate the overall capabilities of the developed models. These studies provide stimulation treatment guidelines for fracture configuration design, control, and optimization.« less

Formation of Cadmium-Sulfide Nanowhiskers via Vacuum Evaporation and Condensation in a Quasi-Closed Volume

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belyaev, A. P., E-mail: Alexei.Belyaev@pharminnotech.com; Antipov, V. V.; Rubets, V. P.

Structural and technological studies of processes in which cadmium-sulfide nanowhiskers are synthesized in a quasi-closed volume by the method of vacuum evaporation and condensation are reported. It is demonstrated that the processes are in agreement with the classical vapor–liquid–crystal model. Micrographs of the objects in different formation stages are presented.

Star formation in a hierarchical model for Cloud Complexes

NASA Astrophysics Data System (ADS)

Sanchez, N.; Parravano, A.

The effects of the external and initial conditions on the star formation processes in Molecular Cloud Complexes are examined in the context of a schematic model. The model considers a hierarchical system with five predefined phases: warm gas, neutral gas, low density molecular gas, high density molecular gas and protostars. The model follows the mass evolution of each substructure by computing its mass exchange with their parent and children. The parent-child mass exchange depends on the radiation density at the interphase, which is produced by the radiation coming from the stars that form at the end of the hierarchical structure, and by the external radiation field. The system is chaotic in the sense that its temporal evolution is very sensitive to small changes in the initial or external conditions. However, global features such as the star formation efficience and the Initial Mass Function are less affected by those variations.

Effect of Silver or Copper Nanoparticles-Dispersed Silane Coatings on Biofilm Formation in Cooling Water Systems

PubMed Central

Ogawa, Akiko; Kanematsu, Hideyuki; Sano, Katsuhiko; Sakai, Yoshiyuki; Ishida, Kunimitsu; Beech, Iwona B.; Suzuki, Osamu; Tanaka, Toshihiro

2016-01-01

Biofouling often occurs in cooling water systems, resulting in the reduction of heat exchange efficiency and corrosion of the cooling pipes, which raises the running costs. Therefore, controlling biofouling is very important. To regulate biofouling, we focus on the formation of biofilm, which is the early step of biofouling. In this study, we investigated whether silver or copper nanoparticles-dispersed silane coatings inhibited biofilm formation in cooling systems. We developed a closed laboratory biofilm reactor as a model of a cooling pipe and used seawater as a model for cooling water. Silver or copper nanoparticles-dispersed silane coating (Ag coating and Cu coating) coupons were soaked in seawater, and the seawater was circulated in the laboratory biofilm reactor for several days to create biofilms. Three-dimensional images of the surface showed that sea-island-like structures were formed on silane coatings and low concentration Cu coating, whereas nothing was formed on high concentration Cu coatings and low concentration Ag coating. The sea-island-like structures were analyzed by Raman spectroscopy to estimate the components of the biofilm. We found that both the Cu coating and Ag coating were effective methods to inhibit biofilm formation in cooling pipes. PMID:28773758

Nonlocal Models of Cosmic Acceleration

NASA Astrophysics Data System (ADS)

Woodard, R. P.

2014-02-01

I review a class of nonlocally modified gravity models which were proposed to explain the current phase of cosmic acceleration without dark energy. Among the topics considered are deriving causal and conserved field equations, adjusting the model to make it support a given expansion history, why these models do not require an elaborate screening mechanism to evade solar system tests, degrees of freedom and kinetic stability, and the negative verdict of structure formation. Although these simple models are not consistent with data on the growth of cosmic structures many of their features are likely to carry over to more complicated models which are in better agreement with the data.

Interaction between adatoms on surfaces: Application to the system H/Ni(111)

NASA Astrophysics Data System (ADS)

Muscat, J. P.; Newns, D. M.

1981-04-01

The interaction of adatoms on a metal surface is looked at from a novel viewpoint, using the techniques of the embedded cluster model of chemisorption. Application is made to the problem of two hydrogen atoms on a free electron surface with simple derivation of the well known R-5 asymptotic behaviour for the interaction, at large inter-adatom distances R, compared to the corresponding R-3 behaviour for two impurities in a bulk free electron gas. Application of the free electron model to the case of H/Ni(111) does not reproduce the experimental observation of formation of a graphitic structure on the surface. Inclusion of the l = 2 nickel muffin tins corrects for this anomaly, and is seen to favour the formation of the above mentioned structure.

Hydrodynamic trapping in the Cretaceous Nahr Umr lower sand of the North Area, Offshore Qatar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wells, P.R.A.

A hydrodynamic model is described to account for oil and gas occurrences in the Cretaceous of offshore Qatar, in the Arabian Gulf. Variable and inconsistent fluid levels and variable formation water potentials and salinities cannot be explained by combinations of stratigraphic and structural trapping. Indeed, there is no structural closure to the southwest of the oil and gas accumulations. The water-potential and salinity data and oil distribution are consistent with this model and indicate that a vigorous hydrodynamic system pervades the Cretaceous of the Arabian Gulf region. Extensive upward cross-formational discharge is taking place in the North Area. This cross-formationmore » water flow could be partly responsible for localized leaching and reservoir enhancement in the chalky limestones.« less

Response of humic acid formation to elevated nitrate during chicken manure composting.

PubMed

Shi, Mingzi; Wei, Zimin; Wang, Liqin; Wu, Junqiu; Zhang, Duoying; Wei, Dan; Tang, Yu; Zhao, Yue

2018-06-01

Nitrate can stimulate microbes to degrade aromatic compounds, whereas humic acid (HA) as a high molecular weight aromatic compound, its formation may be affected by elevated nitrate during composting. Therefore, this study is conducted to determine the effect of elevated nitrate on HA formation. Five tests were executed by adding different nitrate concentrations to chicken manure composting. Results demonstrate that the concentration of HA in treatment group is significantly decreased compared with control group (p < 0.05), especially in the highest nitrate concentration group. RDA indicates that the microbes associated with HA and environmental parameters are influenced by elevated nitrate. Furthermore, structural equation model reveals that elevated nitrate reduces HA formation by mediating microbes directly, or by affecting ammonia and pH as the indirect drivers to regulate microbial community structure. Copyright © 2018 Elsevier Ltd. All rights reserved.

Spirals, Bridges and Tails: Star Formation and the Disturbed ISM in Colliding Galaxies before Merger.

NASA Astrophysics Data System (ADS)

Struck, Curtis; Appleton, Philip; Charmandaris, Vassilis; Reach, William; Smith, Beverly

2004-09-01

We propose to use Spitzer's unprecedented sensitivity and wide spatial and spectral evolution to study the distribution of star formation in a sample of colliding galaxies with a wide range of tidal and splash structures. Star forming environments like those in strong tidal spirals, and in extra-disk structures like tails were probably far more common in the early stages of galaxy evolution, and important contributors to the net star formation. Using the Spitzer data and data from other wavebands, we will compare the pattern of SF to maps of gas and dust density and phase distribution. With the help of dynamical modeling, we will relate these in turn to dynamical triggers, to better understand the trigger mechanisms. We expect our observations to complement both the SINGS archive and the archives produced by other GO programs, such as those looking at merger remnants or tidal dwarf formation.

Hydrocarbon Reservoir Identification in Volcanic Zone by using Magnetotelluric and Geochemistry Information

NASA Astrophysics Data System (ADS)

Firda, S. I.; Permadi, A. N.; Supriyanto; Suwardi, B. N.

2018-03-01

The resistivity of Magnetotelluric (MT) data show the resistivity mapping in the volcanic reservoir zone and the geochemistry information for confirm the reservoir and source rock formation. In this research, we used 132 data points divided with two line at exploration area. We used several steps to make the resistivity mapping. There are time series correction, crosspower correction, then inversion of Magnetotelluric (MT) data. Line-2 and line-3 show anomaly geological condition with Gabon fault. The geology structure from the resistivity mapping show the fault and the geological formation with the geological rock data mapping distribution. The geochemistry information show the maturity of source rock formation. According to core sample analysis information, we get the visual porosity for reservoir rock formation in several geological structure. Based on that, we make the geological modelling where the potential reservoir and the source rock around our interest area.

Droplet-based microfluidic system for multicellular tumor spheroid formation and anticancer drug testing.

PubMed

Yu, Linfen; Chen, Michael C W; Cheung, Karen C

2010-09-21

Creating multicellular tumor spheroids is critical for characterizing anticancer treatments since it may provide a better model than monolayer culture of tumor cells. Moreover, continuous dynamic perfusion allows the establishment of long term cell culture and subsequent multicellular spheroid formation. A droplet-based microfluidic system was used to form alginate beads with entrapped breast tumor cells. After gelation, the alginate beads were trapped in microsieve structures for cell culture in a continuous perfusion system. The alginate environment permitted cell proliferation and the formation of multicellular spheroids was observed. The dose-dependent response of the tumor spheroids to doxorubicin, and anticancer drug, showed multicellular resistance compared to conventional monolayer culture. The microsieve structures maintain constant location of each bead in the same position throughout the device seeding process, cell proliferation and spheroid formation, treatment with drug, and imaging, permitting temporal and spatial tracking.

Time-resolved measurement of single pulse femtosecond laser-induced periodic surface structure formation induced by a pre-fabricated surface groove.

PubMed

Kafka, K R P; Austin, D R; Li, H; Yi, A Y; Cheng, J; Chowdhury, E A

2015-07-27

Time-resolved diffraction microscopy technique has been used to observe the formation of laser-induced periodic surface structures (LIPSS) from the interaction of a single femtosecond laser pulse (pump) with a nano-scale groove mechanically formed on a single-crystal Cu substrate. The interaction dynamics (0-1200 ps) was captured by diffracting a time-delayed, frequency-doubled pulse (probe) from nascent LIPSS formation induced by the pump with an infinity-conjugate microscopy setup. The LIPSS ripples are observed to form asynchronously, with the first one forming after 50 ps and others forming sequentially outward from the groove edge at larger time delays. A 1-D analytical model of electron heating including both the laser pulse and surface plasmon polariton excitation at the groove edge predicts ripple period, melt spot diameter, and qualitatively explains the asynchronous time-evolution of LIPSS formation.

Stratigraphy, structure, and lithofacies relationships of Devonian through Permian sedimentary rocks: Paradox Basin and adjacent areas - southeastern Utah. Technical report

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCleary, J.; Rogers, T.; Ely, R.

Geophysical well log analysis, literature review, and field work were conducted to develop isopach, structure contour, outcrop, and facies maps and cross sections for the Devonian through Permian strata of a 14,586-km/sup 2/ (5632-square-mile) area in southeastern Utah. The study area includes part of the Paradox Basin, the salt deposits of which are of interest in siting studies for a nuclear waste repository. For this reason hydrologic models of this area are needed. This study, part of which included the development of a three-dimensional stratigraphic computer model utilizing Geographic Information System software, can serve as a base for hydrologic ormore » other models for this area. Within and adjacent to the study area, 730 wells were screened to select the 191 wells analyzed for the study. It was found that the Elbert through Molas formations did not exhibit noticeable facies changes within the study area. The Pinkerton Trail Formation exhibits moderate changes: anhydrite and shale become somewhat more abundant toward the northeast. Facies changes in the Paradox Formation are more dramatic. Thick saline facies deposits are present in the northeast, grading to thinner anhydrite and then to carbonate facies in the south and west. The lithology of the Honaker Trail Formation appears to be fairly uniform throughout the area. Facies changes in the Cutler Group are numerous and sometimes dramatic, and generally correspond to the named formations of the group. Other factors that could affect groundwater flow, such as stratigraphic cover of fine-grained rocks, area of formation outcrops, and fracturing and faulting are discussed and delineated on maps.« less

Reconciling Dwarf Galaxies with ΛCDM Cosmology: Simulating a Realistic Population of Satellites around a Milky Way-mass Galaxy

NASA Astrophysics Data System (ADS)

Wetzel, Andrew R.; Hopkins, Philip F.; Kim, Ji-hoon; Faucher-Giguère, Claude-André; Kereš, Dušan; Quataert, Eliot

2016-08-01

Low-mass “dwarf” galaxies represent the most significant challenges to the cold dark matter (CDM) model of cosmological structure formation. Because these faint galaxies are (best) observed within the Local Group (LG) of the Milky Way (MW) and Andromeda (M31), understanding their formation in such an environment is critical. We present first results from the Latte Project: the Milky Way on Feedback in Realistic Environments (FIRE). This simulation models the formation of an MW-mass galaxy to z=0 within ΛCDM cosmology, including dark matter, gas, and stars at unprecedented resolution: baryon particle mass of 7070 {M}⊙ with gas kernel/softening that adapts down to 1 {pc} (with a median of 25{--}60 {pc} at z=0). Latte was simulated using the GIZMO code with a mesh-free method for accurate hydrodynamics and the FIRE-2 model for star formation and explicit feedback within a multi-phase interstellar medium. For the first time, Latte self-consistently resolves the spatial scales corresponding to half-light radii of dwarf galaxies that form around an MW-mass host down to {M}{star}≳ {10}5 {M}⊙ . Latte’s population of dwarf galaxies agrees with the LG across a broad range of properties: (1) distributions of stellar masses and stellar velocity dispersions (dynamical masses), including their joint relation; (2) the mass-metallicity relation; and (3) diverse range of star formation histories, including their mass dependence. Thus, Latte produces a realistic population of dwarf galaxies at {M}{star}≳ {10}5 {M}⊙ that does not suffer from the “missing satellites” or “too big to fail” problems of small-scale structure formation. We conclude that baryonic physics can reconcile observed dwarf galaxies with standard ΛCDM cosmology.

Direct Collapse to Supermassive Black Hole Seeds with Radiation Transfer: Cosmological Halos

NASA Astrophysics Data System (ADS)

Ardaneh, Kazem; Luo, Yang; Shlosman, Isaac; Nagamine, Kentaro; Wise, John H.; Begelman, Mitchell C.

2018-06-01

We have modeled direct collapse of a primordial gas within dark matter halos in the presence of radiative transfer, in high-resolution zoom-in simulations in a cosmological framework, down to the formation of the photosphere and the central object. Radiative transfer has been implemented in the flux-limited diffusion (FLD) approximation. Adiabatic models were run for comparison. We find that (a) the FLD flow forms an irregular central structure and does not exhibit fragmentation, contrary to adiabatic flow which forms a thick disk, driving a pair of spiral shocks, subject to Kelvin-Helmholtz shear instability forming fragments; (b) the growing central core in the FLD flow quickly reaches ˜10 M⊙ and a highly variable luminosity of 1038 - 1039 erg s-1, comparable to the Eddington luminosity. It experiences massive recurrent outflows driven by radiation force and thermal pressure gradients, which mix with the accretion flow and transfer the angular momentum outwards; and (c) the interplay between these processes and a massive accretion, results in photosphere at ˜10 AU. We conclude that in the FLD model (1) the central object exhibits dynamically insignificant rotation and slower than adiabatic temperature rise with density; (2) does not experience fragmentation leading to star formation, thus promoting the fast track formation of a supermassive black hole (SMBH) seed; (3) inclusion of radiation force leads to outflows, resulting in the mass accumulation within the central 10-3 pc, which is ˜100 times larger than characteristic scale of star formation. The inclusion of radiative transfer reveals complex early stages of formation and growth of the central structure in the direct collapse scenario of SMBH seed formation.

External Genital Development, Urethra Formation, and Hypospadias Induction in Guinea Pig: A Double Zipper Model for Human Urethral Development.

PubMed

Wang, Shanshan; Shi, Mingxin; Zhu, Dongqing; Mathews, Ranjiv; Zheng, Zhengui

2018-03-01

To determine whether the guinea pig phallus would be an appropriate model of human penile development, we characterized the embryology and sexual differentiation of guinea pig external genitalia and attended to induce hypospadias in males and tubular urethra formation in females pharmacologically. The external genitalia of guinea pig were collected from genital swelling initiation to newborn stages, and scanning electronic microscopy and histology were performed to visualize the morphology and structure. Immunohistochemistry was used to determine the androgen receptor localization. Bicalutamide and methyltestosterone were given to pregnant dams to reveal the role and timing of androgen in guinea pig penile masculinization. Canalization and dorsal-to-ventral movement of the urethral canal develops the urethral groove in both sexes, and then the males perform distal-opening-proximal-closing to form tubular urethra. More nuclear-localized androgen receptor is found in proximal genital tubercles of males than in females at (E) 29. Antiandrogen treatment at E26-E30 can cause hypospadias, and methyltestosterone administration at E27-E31 can induce tubular urethra formation in females. Fetal development of the guinea pig phallus is homologous to that of humans. Although guinea pig has structures similar to mouse, the urethral groove and the tubular urethra formation are more similar to humans. Antiandrogen treatment causes hypospadias in males and additional androgen induces tubular urethra formation in females. Thus, guinea pig is an appropriate model for further study of cellular and molecular mechanisms involved in distal-opening-proximal-closing in tubular urethra formation and the evaluation of the pathophysiological processes of hypospadias. Published by Elsevier Inc.

N-body simulations of planet formation: understanding exoplanet system architectures

NASA Astrophysics Data System (ADS)

Coleman, Gavin; Nelson, Richard

2015-12-01

Observations have demonstrated the existence of a significant population of compact systems comprised of super-Earths and Neptune-mass planets, and a population of gas giants that appear to occur primarily in either short-period (<10 days) or longer period (>100 days) orbits. The broad diversity of system architectures raises the question of whether or not the same formation processes operating in standard disc models can explain these planets, or if different scenarios are required instead to explain the widely differing architectures. To explore this issue, we present the results from a comprehensive suite of N-body simulations of planetary system formation that include the following physical processes: gravitational interactions and collisions between planetary embryos and planetesimals; type I and II migration; gas accretion onto planetary cores; self-consistent viscous disc evolution and disc removal through photo-evaporation. Our results indicate that the formation and survival of compact systems of super-Earths and Neptune-mass planets occur commonly in disc models where a simple prescription for the disc viscosity is assumed, but such models never lead to the formation and survival of gas giant planets due to migration into the star. Inspired in part by the ALMA observations of HL Tau, and by MHD simulations that display the formation of long-lived zonal flows, we have explored the consequences of assuming that the disc viscosity varies in both time and space. We find that the radial structuring of the disc leads to conditions in which systems of giant planets are able to form and survive. Furthermore, these giants generally occupy those regions of the mass-period diagram that are densely populated by the observed gas giants, suggesting that the planet traps generated by radial structuring of protoplanetary discs may be a necessary ingredient for forming giant planets.

A Self-Assisting Protein Folding Model for Teaching Structural Molecular Biology.

PubMed

Davenport, Jodi; Pique, Michael; Getzoff, Elizabeth; Huntoon, Jon; Gardner, Adam; Olson, Arthur

2017-04-04

Structural molecular biology is now becoming part of high school science curriculum thus posing a challenge for teachers who need to convey three-dimensional (3D) structures with conventional text and pictures. In many cases even interactive computer graphics does not go far enough to address these challenges. We have developed a flexible model of the polypeptide backbone using 3D printing technology. With this model we have produced a polypeptide assembly kit to create an idealized model of the Triosephosphate isomerase mutase enzyme (TIM), which forms a structure known as TIM barrel. This kit has been used in a laboratory practical where students perform a step-by-step investigation into the nature of protein folding, starting with the handedness of amino acids to the formation of secondary and tertiary structure. Based on the classroom evidence we collected, we conclude that these models are valuable and inexpensive resource for teaching structural molecular biology. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dynamics of formation of low-angle tilt boundaries in metals and alloys at high loading rates

NASA Astrophysics Data System (ADS)

Gutkin, M. Yu.; Rzhavtsev, E. A.

2015-12-01

A computer model has been developed in which the process of formation of low-angle tilt boundaries and fragmentation of initial subgrains during shock loading of metals and alloys is clearly demonstrated by the of two-dimensional discrete dislocation-disclination dynamics method. The formation and evolution of such grains proceeds under the action of an external stress and the stress field of grain boundary disclinations distributed on the subgrain boundaries. With the D16 aluminum alloy as an example, three cases of fragmented structures formed in accordance with the initial configuration of the disclination ensemble have been considered for a dipole, quadrupole, and arbitrary octupole of wedge disclinations. It has been shown that, in all these cases, the formation of a stable fragmented structure requires a stress of ~0.5 GPa and time of 10 ns. The main results of computer simulation (the finite form of a fragmented structure, typical level of applied stress, and small fragmentation time) agree well with known experimental results on shock compression of the D16 aluminum alloy.

The Ionization History of The Intergalactic Medium:

NASA Technical Reports Server (NTRS)

Madau, Piero

2003-01-01

The funded project seeked a unified description of the ionization, physical structure, and evolution of the intergalactic medium (IGM) and quasar intervening absorption systems. We proposed to conduct theoretical studies of the IGM and QSO absorbers in the context of current theories of galaxy formation, developing and using numerical and analytical techniques aimed at a detailed modeling of cosmological radiative transfer, gas dynamics, and thermal and ionization evolution. The ionization history of the IGM has important implications for the metagalactic UV background, intergalactic helium absorption 21-cm tomography, metal absorption systems, fluctuations in the microwave background, and the cosmic rate of structure and star formation. All the original objectives of our program have been achieved, and the results widely used and quoted by the community. Indeed, they remain relevant as the level and complexity of research in this area has increased substantially since our proposal was submitted, due to new discoveries on galaxy formation and evolution, a flood of high-quality data on the distant universe, new theoretical ideas and direct numerical simulations of structure formation in hierarchical clustering theories.

Enhanced Modeling of First-Order Plant Equations of Motion for Aeroelastic and Aeroservoelastic Applications

NASA Technical Reports Server (NTRS)

Pototzky, Anthony S.

2010-01-01

A methodology is described for generating first-order plant equations of motion for aeroelastic and aeroservoelastic applications. The description begins with the process of generating data files representing specialized mode-shapes, such as rigid-body and control surface modes, using both PATRAN and NASTRAN analysis. NASTRAN executes the 146 solution sequence using numerous Direct Matrix Abstraction Program (DMAP) calls to import the mode-shape files and to perform the aeroelastic response analysis. The aeroelastic response analysis calculates and extracts structural frequencies, generalized masses, frequency-dependent generalized aerodynamic force (GAF) coefficients, sensor deflections and load coefficients data as text-formatted data files. The data files are then re-sequenced and re-formatted using a custom written FORTRAN program. The text-formatted data files are stored and coefficients for s-plane equations are fitted to the frequency-dependent GAF coefficients using two Interactions of Structures, Aerodynamics and Controls (ISAC) programs. With tabular files from stored data created by ISAC, MATLAB generates the first-order aeroservoelastic plant equations of motion. These equations include control-surface actuator, turbulence, sensor and load modeling. Altitude varying root-locus plot and PSD plot results for a model of the F-18 aircraft are presented to demonstrate the capability.

Formation and Assembly of Massive Star Clusters

NASA Astrophysics Data System (ADS)

McMillan, Stephen

The formation of stars and star clusters is a major unresolved problem in astrophysics. It is central to modeling stellar populations and understanding galaxy luminosity distributions in cosmological models. Young massive clusters are major components of starburst galaxies, while globular clusters are cornerstones of the cosmic distance scale and represent vital laboratories for studies of stellar dynamics and stellar evolution. Yet how these clusters form and how rapidly and efficiently they expel their natal gas remain unclear, as do the consequences of this gas expulsion for cluster structure and survival. Also unclear is how the properties of low-mass clusters, which form from small-scale instabilities in galactic disks and inform much of our understanding of cluster formation and star-formation efficiency, differ from those of more massive clusters, which probably formed in starburst events driven by fast accretion at high redshift, or colliding gas flows in merging galaxies. Modeling cluster formation requires simulating many simultaneous physical processes, placing stringent demands on both software and hardware. Simulations of galaxies evolving in cosmological contexts usually lack the numerical resolution to simulate star formation in detail. They do not include detailed treatments of important physical effects such as magnetic fields, radiation pressure, ionization, and supernova feedback. Simulations of smaller clusters include these effects, but fall far short of the mass of even single young globular clusters. With major advances in computing power and software, we can now directly address this problem. We propose to model the formation of massive star clusters by integrating the FLASH adaptive mesh refinement magnetohydrodynamics (MHD) code into the Astrophysical Multi-purpose Software Environment (AMUSE) framework, to work with existing stellar-dynamical and stellar evolution modules in AMUSE. All software will be freely distributed on-line, allowing open access to state-of- the-art simulation techniques within a modern, modular software environment. We will follow the gravitational collapse of 0.1-10 million-solar mass gas clouds through star formation and coalescence into a star cluster, modeling in detail the coupling of the gas and the newborn stars. We will study the effects of star formation by detecting accreting regions of gas in self-gravitating, turbulent, MHD, FLASH models that we will translate into collisional dynamical systems of stars modeled with an N-body code, coupled together in the AMUSE framework. Our FLASH models will include treatments of radiative transfer from the newly formed stars, including heating and radiative acceleration of the surrounding gas. Specific questions to be addressed are: (1) How efficiently does the gas in a star forming region form stars, how does this depend on mass, metallicity, and other parameters, and what terminates star formation? What observational predictions can be made to constrain our models? (2) How important are different mechanisms for driving turbulence and removing gas from a cluster: accretion, radiative feedback, and mechanical feedback? (3) How does the infant mortality rate of young clusters depend on the initial properties of the parent cloud? (4) What are the characteristic formation timescales of massive star clusters, and what observable imprints does the assembly process leave on their structure at an age of 10-20 Myr, when formation is essentially complete and many clusters can be observed? These studies are directly relevant to NASA missions at many electromagnetic wavelengths, including Chandra, GALEX, Hubble, and Spitzer. Each traces different aspects of cluster formation and evolution: X-rays trace supernovae, ultraviolet traces young stars, visible colors can distinguish between young blue stars and older red stars, and the infrared directly shows young embedded star clusters.

Global Modeling of Spur Formation in Spiral Galaxies

NASA Astrophysics Data System (ADS)

Shetty, Rahul; Ostriker, Eve C.

2006-08-01

We investigate the formation of substructure in spiral galaxies using global MHD simulations, including gas self-gravity. Local modeling by Kim & Ostriker previously showed that self-gravity and magnetic fields cause rapid growth of overdensities in spiral arms; differential compression of gas flowing through the arms then results in the formation of sheared structures in the interarms. These sheared structures resemble features described as spurs or feathers in optical and IR observations of many spiral galaxies. Global modeling extends previous local models by including the full effects of curvilinear coordinates, a realistic log-spiral perturbation, self-gravitational contribution from five radial wavelengths of the spiral shock, and variation of density and epicyclic frequency with radius. We show that with realistic Toomre Q-values self-gravity and galactic differential rotation produce filamentary gaseous structures with kiloparsec-scale separations, regardless of the strength-or even presence-of a stellar spiral potential. However, a sufficiently strong spiral potential is required to produce true spurs, consisting of interarm structures emerging from gas concentrations in the main spiral arms. In models where Q is initially constant, filaments due to interarm self-gravity grow mainly in the outer regions, whereas true arm spurs grow only in the inner regions. For models with Q~R, outer regions are intrinsically more stable, so background interarm filaments do not grow, but arm spurs can develop if the spiral potential is strong. Unlike independently growing background filaments, the orientation of arm spurs depends on galactic location. Inside corotation, spurs emanate outward, on the convex side of the arm; outside corotation, spurs grow inward, on the concave side of the arm. Based on orientation and the relation to arm clumps, it is possible to distinguish true spurs that originate as instabilities in the arms from independently growing background filaments. We measure spur spacings of ~3-5 times the Jeans length in the arm and arm clump masses of ~107 Msolar. Finally, we have also studied models without self-gravity, finding that magnetic fields suppress a purely hydrodynamic instability recently proposed by Wada & Koda as a means of growing interarm spurs and feathers. Our models also suggest that magnetic fields are important in preserving grand-design spiral structure when gas in the arms fragments via self-gravity into GMCs.

In vitro modelling of familial amyloidotic polyneuropathy allows quantitative detection of transthyretin amyloid fibril-like structures in hepatic derivatives of patient-specific induced pluripotent stem cells.

PubMed

Hoepfner, Jeannine; Kleinsorge, Mandy; Papp, Oliver; Alfken, Susanne; Heiringhoff, Robin; Pich, Andreas; Sauer, Vanessa; Zibert, Andree; Göhring, Gudrun; Schmidt, Hartmut; Sgodda, Malte; Cantz, Tobias

2017-07-26

The transthyretin protein is thermodynamically destabilised by mutations in the transthyretin gene, promoting the formation of amyloid fibrils in various tissues. Consequently, impaired autonomic organ function is observed in patients suffering from transthyretin-related familial amyloidotic polyneuropathy (FAP). The influence of individual genetic backgrounds on fibril formation as a potential cause of genotype-phenotype variations needs to be investigated in order to ensure efficient patient-specific therapies. We reprogrammed FAP patient fibroblasts to induced pluripotent stem (iPS) cells and differentiated these cells into transthyretin-expressing hepatocyte-like cells (HLCs). HLCs differentiated from FAP iPS cells and healthy control iPS cells secreted the transthyretin protein in similar concentrations. Mass spectrometry revealed the presence of mutant transthyretin protein in FAP HLC supernatants. In comparison to healthy control iPS cells, we demonstrated the formation of transthyretin amyloid fibril-like structures in FAP HLC supernatants using the amyloid-specific dyes Congo red and thioflavin T. These dyes were also applicable for the quantitative determination of in vitro formed transthyretin fibril-like structures. Moreover, we confirmed the inhibition of fibril formation by the TTR kinetic stabiliser diclofenac. Thioflavin T fluorescence intensity measurements even allowed the quantification of amyloid fibril-like structures in 96-well plate formats as a prerequisite for patient-specific drug screening approaches.

Coupled Hydro-mechanical process of natural fracture network formation in sedimentary basin

NASA Astrophysics Data System (ADS)

Ouraga, zady; Guy, Nicolas; Pouya, amade

2017-04-01

In sedimentary basin numerous phenomenon depending on the geological time span and its history can lead to a decrease in effective stress and therefore result in fracture initiation. Thus, during its formation, under certain conditions, natural fracturing and fracture network formation can occur in various context such as under erosion, tectonic loading and the compaction disequilibrium due to significant sedimentation rate. In this work, natural fracture network and fracture spacing induced by significant sedimentation rate is studied considering mode I fracture propagation, using a coupled hydro-mechanical numerical methods. Assumption of vertical fracture can be considered as a relevant hypothesis in our case of low ratio of horizontal total stress to vertical stress. A particular emphasis is put on synthetic geological structure on which a constant sedimentation rate is imposed on its top. This synthetic geological structure contains defects initially closed and homogeneously distributed. The Fractures are modeled with a constitutive model undergoing damage and the flow is described by poiseuille's law. The damage parameter affects both the mechanical and the hydraulic opening of the fracture. For the numerical simulations, the code Porofis based on finite element modeling is used, fractures are taken into account by cohesive model and the flow is described by Poiseuille's law. The effect of several parameters is also studied and the analysis lead to a fracture network and fracture spacing criterion for basin modeling.

Formation and function of chromate conversion coating on aircraft aluminum alloy probed by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Xia, Lin

2000-10-01

A Chromate Conversion Coating (CCC) is currently one of the most effective methods for protecting aluminum alloys from corrosion. Its unique "self-healing" property has been proved to be critical in corrosion prevention. During the formation process, CrVI, is "stored" in the CCC films. Under in-field conditions, most of the CrVI can leach out and diffuse to local defects, and stop corrosion. However, the involvement of highly toxic CrVI makes CCC system environmentally hazardous. In order to find less-toxic alternatives, the formation and protection mechanisms of CCC must be understood. Formation and function of CCC film are the focus of this study, and vibrational spectroscopy was chosen due to its superior structural sensitivity. First, the structure of CCC film was characterized. The structural similarity between CCC film and a synthetic Cr-mixed-oxide was found, and certain tests were conducted on the bulk synthetic powder which were not feasible on the thin film. All of the structural studies indicated that CCC film is mainly a CrIII-hydroxide gel layer, which adsorbs CrVI-oxy species through CrIII-O-Cr VI chemical bonds. Further analysis revealed the reversible Cr III-CrVI adsorption-desorption equilibrium, and a mathematical model ("Langmuir" model) was established to explain the Cr VI storage-release mechanism quantitatively. In addition, the function of Fe(CN)63-, an additive in the coating solution, was studied. The results indicate that Fe(CN)63- mediates the slow reaction between Al and CrVI, and the mediation mechanism can be illustrated as below: FeCN 3- 6+Al=FeCN 4-6+Al3+ ↑ FeCN 4- 6+CrVI=FeCN 3-6+CrIII In general, the formation of CCC is mediated by Fe(CN)63-, thus Al reduces CrVI quickly and generates CrIII-hydroxide on the alloy surface. The nascent CrIII-hydroxide is chemically active enough to form chemical bonds with CrVI from the solution, through Cr III-O-CrVI bonding. Such CrIII-O-Cr VI structure can form and break up reversibly according to the Langmuir model, providing mobile CrVI for in-field protection.

A new model of spiral galaxies based on propagating star formation

NASA Astrophysics Data System (ADS)

Sleath, John

1996-01-01

Many models exist in the literature of either star formation or galactic structure, but the former concentrate on small-scale details, whilst the latter, if they include star formation at all, adopt a very simple approach, for example by assuming a power law relationship between the rate of star formation and the gas density (a Schmidt Law). The new model described in this dissertation bridges the gap between these two extremes by adopting a simple, but not simplistic, approach to the detailed physics, allowing the effects of star formation on the broader scale to be investigated. 'Propagating star formation' considers the collapse of molecular clouds (and subsequent creation of new stars) to be triggered by the passage of a shock wave resulting from the supernovae explosions of members of the previous generation of stars. The approach taken is a stochastic one, i.e. we determine from the mass of a cloud the probability of star formation occurring, given that it has been shocked. Models using a similar approach have been described before, but the new model is unique in that it uses a particulate representation of the gas clouds and stellar associations. This permits us to simulate collisions between the particles as they orbit in a realistic galactic gravitational potential and more importantly, to impose a spiral density wave perturbation in a natural way. Such waves arise naturally in N-body simulations where the collective forces between particles are considered explicitly, but we are more interested in its effect on the star formation rate, and hence to make the code more manageable, impose the perturbation by hand. The model has been extremely successful; for example, predicting accurately, with no free parameters, the cluster formation rate for the Milky Way. A Schmidt Law arises as a natural consequence and with a power law index which is consistent with observational constraints. A wide range of galactic morphologies can be produced, including long-lived two-armed grand-design spirals, which have not resulted from any of the previous propagating star formation models. The spiral density wave orders the star formation, but does not simply result in the star formation tracing directly the potential minima - it is found that the pitch angles of the imposed and observed spiral patterns differ significantly. Moreover, the pitch angle of the observed pattern exhibits a maximum value equal to the maximum pitch angle observed in late-type spirals. To compare the results of this, and other, models of galactic structure with observed galaxies, we require some way of classifying the appearance of the data sets. There already exist a number of schemes, but they are all somewhat subjective, and a reliable, quantitative approach would form a valuable addition. I have investigated a number of schemes, namely Fourier transforms, minimal spanning tree edge-length spectra and multifractal dimensions, and considered their application to both simulated and observed data. The results of the analysis are encouraging, particularly for the multifractals, although it is not as yet possible to calculate a single, unique number which fully characterises the morphology.

Induced Star Formation

NASA Astrophysics Data System (ADS)

Kennicutt, Robert C., Jr.

Overview: Induced Star Formation and Interactions Introduction Historical Background: First Hints Systematic Studies: Starbursts Interactions and Nuclear activity IRAS and Ultralumious starburst Galaxies The 1990's: HST, Supercomputers, and the Distant Universe Key Questions and Issues Organization of Lectures Star Formation Properties of Normal Galaxies Observational Techniques Results: Star Formation in Normal Galaxies Interpretation: Star Formation Histories Global Star Formation in interacting Galaxies A Gallery of Interactions and Mergers Star Formation Statistics: Guilt By Association Tests SFRs in Interacting vs Noninteracting Galaxies Kinematic Properties and Regulation of SFRs Induced Nuclear Activity and Star Formation Background: Nuclear Spectra and Classification Nuclear Star Formation and Starbursts Nuclear Star Formation and Interactions Induced AGN Activity: Statistics of Seyfert Galaxies Environments of Quasars Kinematic Clues to the Triggering of AGNs Infrared Luminous Galaxies and Starbursts Background: IR Luminous Galaxies and IRAS Infrared Luminosity Function and Spectra Infrared Structure and Morphology Interstellar Gas X-Ray Emission and Superwinds Optical, UV, and Near-Infrared Spectra Radio Continuum Emission Evidence for Interactions and Mergers The Power Source: Starbursts or Dusty AGNs? Spectral Diagnostics of Starbursts Evolutionary Synthesis Models Applications: Integrated Colors of Interacting Galaxies Applications: Hα Emission, Colors, and SFRs Applications: Spectral Modelling of Evolved Starbursts Infrared Starbursts and the IMF in starbursts Triggering and Regulation of Star Formation: The Problem Introduction: Star Formation as a Nonlinear Process The schmidt Law in Normal Galaxies Star Formation Regimes in Interacting Galaxies Summary Triggering and Regulation of Starbusts: Theoretical Ideas Gravitational Star Formation Thresholds Cloud Collision Models Radial Transport of Gas: Clues from Barred Galaxies Simulations of Starbursts in Merging Galaxies The Cosmological Role of Interactions and Starbursts Interactions in Hierarchical Cosmology Interaction-Induced Star Formation Today Interaction-Induced Star Formation in the Past Disk kinematics and the Merger Rate Global Effects of Starbursts and Superwinds Concluding Remarks References

Modeling of Microstructure Evolution During Alloy Solidification

NASA Astrophysics Data System (ADS)

Zhu, Mingfang; Pan, Shiyan; Sun, Dongke

In recent years, considerable advances have been achieved in the numerical modeling of microstructure evolution during solidification. This paper presents the models based on the cellular automaton (CA) technique and lattice Boltzmann method (LBM), which can reproduce a wide variety of solidification microstructure features observed experimentally with an acceptable computational efficiency. The capabilities of the models are addressed by presenting representative examples encompassing a broad variety of issues, such as the evolution of dendritic structure and microsegregation in two and three dimensions, dendritic growth in the presence of convection, divorced eutectic solidification of spheroidal graphite irons, and gas porosity formation. The simulations offer insights into the underlying physics of microstructure formation during alloy solidification.

Modeling the Role of Alkanes, Polycyclic Aromatic Hydrocarbons, and Their Oligomers in Secondary Organic Aerosol Formation

EPA Science Inventory

A computationally efficient method to treat secondary organic aerosol (SOA) from various length and structure alkanes as well as SOA from polycyclic aromatic hydrocarbons (PAHs) is implemented in the Community Multiscale Air Quality (CMAQ) model to predict aerosol concentrations ...

Modeling and Simulation with INS.

ERIC Educational Resources Information Center

Roberts, Stephen D.; And Others

INS, the Integrated Network Simulation language, puts simulation modeling into a network framework and automatically performs such programming activities as placing the problem into a next event structure, coding events, collecting statistics, monitoring status, and formatting reports. To do this, INS provides a set of symbols (nodes and branches)…

Drosophila Melanogaster as an Emerging Translational Model of Human Nephrolithiasis

PubMed Central

Miller, Joe; Chi, Thomas; Kapahi, Pankaj; Kahn, Arnold J.; Kim, Man Su; Hirata, Taku; Romero, Michael F.; Dow, Julian A.T.; Stoller, Marshall L.

2013-01-01

Purpose The limitations imposed by human clinical studies and mammalian models of nephrolithiasis have hampered the development of effective medical treatments and preventative measures for decades. The simple but elegant Drosophila melanogaster is emerging as a powerful translational model of human disease, including nephrolithiasis and may provide important information essential to our understanding of stone formation. We present the current state of research using D. melanogaster as a model of human nephrolithiasis. Materials and Methods A comprehensive review of the English language literature was performed using PUBMED. When necessary, authoritative texts on relevant subtopics were consulted. Results The genetic composition, anatomic structure and physiologic function of Drosophila Malpighian tubules are remarkably similar to those of the human nephron. The direct effects of dietary manipulation, environmental alteration, and genetic variation on stone formation can be observed and quantified in a matter of days. Several Drosophila models of human nephrolithiasis, including genetically linked and environmentally induced stones, have been developed. A model of calcium oxalate stone formation is among the most recent fly models of human nephrolithiasis. Conclusions The ability to readily manipulate and quantify stone formation in D. melanogaster models of human nephrolithiasis presents the urologic community with a unique opportunity to increase our understanding of this enigmatic disease. PMID:23500641

Formations of Tethered Spacecraft as Stable Platforms for Far IR and Sub-mm Astronomy

NASA Technical Reports Server (NTRS)

Quadrelli, Marco B.; Hadaegh, Fred Y.; Shao, Michael; Lorenzini, Enrico C.

2004-01-01

In this paper we describe current research in tethered formations for interferometry, and a roadmap to demonstrating the required key technologies via on-ground and in-orbit testing. We propose an integrated kilometer-size tethered spacecraft formation flying concept which enables Far IR and Sub-mm astronomy observations from space. A rather general model is used to predict the dynamics, control, and estimation performance of formations of spacecraft connected by tethers in LEO and deep space. These models include the orbital and tethered formation dynamics, environmental models, and models of the formation estimator/controller/commander. Both centralized and decentralized control/sensing/estimation schemes are possible, and dynamic ranges of interest for sensing/control are described. Key component/subsystem technologies are described which need both ground-based and in-orbit demonstration prior to their utilization in precision space interferometry missions using tethered formations. Defining an orbiting formation as an ensemble of orbiting spacecraft performing a cooperative task, recent work has demonstrated the validity of the tethering the spacecraft to provide both the required formation rigidity and satisfy the formation reconfiguration needs such as interferometer baseline control. In our concept, several vehicles are connected and move along the tether, so that to reposition them the connecting tether links must vary in length. This feature enables variable and precise baseline control while the system spins around the boresight. The control architecture features an interferometer configuration composed of one central combiner spacecraft and two aligned collector spacecraft. The combiner spacecraft acts as the formation leader and is also where the centralized sensing and estimation functions reside. Some of the issues analyzed with the model are: dynamic modes of deformation of the distributed structure, architecture of the formation sensor, and sources of dynamical perturbation that need to be mitigated for precision operation in space. Examples from numerical simulation of an envisioned scenario in heliocentric orbit demonstrate the potential of the concept for space interferometry.

Spaced planar laminations formed by repetitive basal erosion and resurgence to high-sedimentation-rate regime: new insight from a bedform-like structures and laterally continuous exposures

NASA Astrophysics Data System (ADS)

Ishihara, Yoshiro; Yuri, Onishi; Tsuda, Keisuke; Yokokawa, Miwa

2017-04-01

Spaced planar laminations (SPL), or so-called traction carpet deposits, are frequently observed in deposits of sediment gravity flows. Several sedimentation models for a succession of inversely graded units have been suggested from field observations and flume experiments. The formation of the inversely graded unit could be summarized as follows: (1) abrupt sedimentation on freezing of an inversely graded layer, or (2) interruptions in flow causing a freezing of an inversely graded layer at the most basal part of flow. In either case, traction carpets as a bed load overlying the erosive boundary at the base of flow are required. Although some descriptions have reported SPLs forming antidune bedform-like structures and the association of SPLs with structureless massive deposits have not been clearly explained. In this study, we suggest a novel model of SPL formation by repetition of basal erosion and resurgence to high-sedimentation rates, based on detail examinations of SPLs both showing bedform-like structures and lateral extents of hundreds of meters. SPLs were investigated in the Mio-Pliocene Kiyosumi Formation in central Japan and the Miocene Aoshima Formation in southwest Japan. In a turbidite in the Kiyosumi Formation, SPLs show three mound-like structures, suggesting antidune bedforms with wavelengths of about 6 to 7 m. On the upcurrent flanks, SPLs show lenticular cross laminations or pinching out of units; those units do not show clear inverse grading. Rip-up mud clasts and relatively high-angle imbrications are also observed. On the other hand, SPLs on the downcurrent flanks show relatively clear inverse grading and transition downcurrent into a massive structureless bed. In the Aoshima Formation, SPLs with ca. 1 cm unit thickness continue approximately 50 m along a palaeocurrent direction without changes in thickness. These SPLs gradually transition upward into a massive structureless unit. From the observations described above, in addition to descriptions from previous studies, it is suggested that SPLs comprising mound-like bedforms exhibit erosive conditions in the upcurrent flanks and depositional conditions in the downcurrent flanks, whereas SPLs on flat sea-floor extensively maintain their structure. Also, massive structureless beds are observed when erosion did not occur. These facts indicate that SPLs are strongly associated with an erosional process at the base of sediment gravity flows under a supercritical flow condition. The formation of SPLs does not necessary require a traction carpet and they may reflect basal erosion with a lag deposit of fine-grained particles, followed by resurgence to conditions of high sedimentation rates and massive structureless bed deposition. Repetitions of inversely graded units could occur when basal shear stresses are changed by fluctuations of flow depth, such as internal waves in a sediment gravity flow. This model can explain the concurrence of massive structureless beds with SPLs and examples of bedform-like structures without a unit thickness control.

Structural model of the San Bernardino basin, California, from analysis of gravity, aeromagnetic, and seismicity data

USGS Publications Warehouse

Anderson, M.; Matti, J.; Jachens, R.

2004-01-01

The San Bernardino basin is an area of Quaternary extension between the San Jacinto and San Andreas Fault zones in southern California. New gravity data are combined with aeromagnetic data to produce two- and three-dimensional models of the basin floor. These models are used to identify specific faults that have normal displacements. In addition, aeromagnetic maps of the basin constrain strike-slip offset on many faults. Relocated seismicity, focal mechanisms, and a seismic reflection profile for the basin area support interpretations of the gravity and magnetic anomalies. The shape of the basin revealed by our interpretations is different from past interpretations, broadening its areal extent while confining the deepest parts to an area along the modern San Jacinto fault, west of the city of San Bernardino. Through these geophysical observations and related geologic information, we propose a model for the development of the basin. The San Jacinto fault-related strike-slip displacements started on fault strands in the basin having a stepping geometry thus forming a pull-apart graben, and finally cut through the graben in a simpler, bending geometry. In this model, the San Bernardino strand of the San Andreas Fault has little influence on the formation of the basin. The deep, central part of the basin resembles classic pull-apart structures and our model describes a high level of detail for this structure that can be compared to other pull-apart structures as well as analog and numerical models in order to better understand timing and kinematics of pull-apart basin formation. Copyright 2004 by the American Geophysical Union.

Structural model of the San Bernardino basin, California, from analysis of gravity, aeromagnetic, and seismicity data

NASA Astrophysics Data System (ADS)

Anderson, Megan; Matti, Jonathan; Jachens, Robert

2004-04-01

The San Bernardino basin is an area of Quaternary extension between the San Jacinto and San Andreas Fault zones in southern California. New gravity data are combined with aeromagnetic data to produce two- and three-dimensional models of the basin floor. These models are used to identify specific faults that have normal displacements. In addition, aeromagnetic maps of the basin constrain strike-slip offset on many faults. Relocated seismicity, focal mechanisms, and a seismic reflection profile for the basin area support interpretations of the gravity and magnetic anomalies. The shape of the basin revealed by our interpretations is different from past interpretations, broadening its areal extent while confining the deepest parts to an area along the modern San Jacinto fault, west of the city of San Bernardino. Through these geophysical observations and related geologic information, we propose a model for the development of the basin. The San Jacinto fault-related strike-slip displacements started on fault strands in the basin having a stepping geometry thus forming a pull-apart graben, and finally cut through the graben in a simpler, bending geometry. In this model, the San Bernardino strand of the San Andreas Fault has little influence on the formation of the basin. The deep, central part of the basin resembles classic pull-apart structures and our model describes a high level of detail for this structure that can be compared to other pull-apart structures as well as analog and numerical models in order to better understand timing and kinematics of pull-apart basin formation.

Pattern formation of frictional fingers in a gravitational potential

NASA Astrophysics Data System (ADS)

Eriksen, Jon Alm; Toussaint, Renaud; Mâløy, Knut Jørgen; Flekkøy, Eirik; Galland, Olivier; Sandnes, Bjørnar

2018-01-01

Aligned finger structures, with a characteristic width, emerge during the slow drainage of a liquid-granular mixture in a tilted Hele-Shaw cell. A transition from vertical to horizontal alignment of the finger structures is observed as the tilting angle and the granular density are varied. An analytical model is presented, demonstrating that the alignment properties are the result of the competition between fluctuating granular stresses and the hydrostatic pressure. The dynamics is reproduced in simulations. We also show how the system explains patterns observed in nature, created during the early stages of a dike formation.

Fractal model of polarization switching kinetics in ferroelectrics under nonequilibrium conditions of electron irradiation

NASA Astrophysics Data System (ADS)

Maslovskaya, A. G.; Barabash, T. K.

2018-03-01

The paper presents the results of the fractal and multifractal analysis of polarization switching current in ferroelectrics under electron irradiation, which allows statistical memory effects to be estimated at dynamics of domain structure. The mathematical model of formation of electron beam-induced polarization current in ferroelectrics was suggested taking into account the fractal nature of domain structure dynamics. In order to realize the model the computational scheme was constructed using the numerical solution approximation of fractional differential equation. Evidences of electron beam-induced polarization switching process in ferroelectrics were specified at a variation of control model parameters.

PDBsum new things.

PubMed

Laskowski, Roman A

2009-01-01

PDBsum (http://www.ebi.ac.uk/pdbsum) provides summary information about each experimentally determined structural model in the Protein Data Bank (PDB). Here we describe some of its most recent features, including figures from the structure's key reference, citation data, Pfam domain diagrams, topology diagrams and protein-protein interactions. Furthermore, it now accepts users' own PDB format files and generates a private set of analyses for each uploaded structure.

Structural history of Maxwell Montes, Venus: Implications for Venusian mountain belt formation

NASA Astrophysics Data System (ADS)

Keep, Myra; Hansen, Vicki L.

1994-12-01

Models for Venusian mountain belt formation are important for understanding planetary geodynamic mechanisms. A range of data sets at various scales must be considered in geodynamic modelling. Long wavelength data, such as gravity and geoid to topography ratios, need constraints from smaller-scale observations of the surface. Pre-Magellan images of the Venusian surface were not of high enough resolution to observe details of surface deformation. High-resolution Magellan images of Maxwell Montes and the other deformation belts allow us to determine the nature of surfce deformation. With these images we can begin to understand the constraints that surface deformation places on planetary dynamic models. Maxwell Montes and three other deformation belts (Akna, Freyja, and Danu montes) surround the highland plateau Lakshmi Planum in Venus, northern hemisphere. Maxwell, the highest of these belts, stands 11 km above mean planetary radius. We present a detailed structural and kinematic study of Maxwell Montes. Key observations include (1) dominant structural fabrics are broadly distributed and show little change in spacing relative to elevation changes of several kilometers; (2) the spacing, wavelength, and inferred amplitude of mapped structures are small, (3) interpreted extensional structures occur only in areas of steep slope, with no extension at the highest topographic levels; and (4) deformation terminates abruptly at the base of steep slopes. One implication of these observations is that topography is independent of thin-skinned, broadly distributed, Maxwell deformation. Maxwell is apparently stable, with no observed extensional collapse. We propose a ``deformation-from-below'' model for Maxwell, in which the crust deforms passively over structurally imbricated and thickened lower crust. This model may have implications for the other deformation belts.

Structural history of Maxwell Montes, Venus: Implications for Venusian mountain belt formation

NASA Astrophysics Data System (ADS)

Keep, Myra; Hansen, Vicki L.

1994-12-01

Models for Venusian mountain belt formation are important for understanding planetary geodynamic mechanisms. A range of data sets at various scales must be considered in geodynamic modelling. Long wavelength data, such as gravity and geoid to topography ratios, need constraints from smaller-scale observations of the surface. Pre-Magellan images of the Venusian surface were not of high enough resolution to observe details of surface deformation. High-resolution Magellan images of Maxwell Montes and the other deformation belts allow us to determine the nature of surface deformation. With these images we can begin to understand the constraints that surface deformation places on planetary dynamic models. Maxwell Montes and three other deformation belts (Akna, Freyja, and Danu montes) surround the highland plateau Lakshmi Planum in Venus' northern hemisphere. Maxwell, the highest of these belts, stands 11 km above mean planetary radius. We present a detailed structural and kinematic study of Maxwell Montes. Key observations include (1) dominant structure fabrics are broadly distributed and show little change in spacing relative to elevation changes of several kilometers; (2) the spacing, wavelength and inferred amplitude of mapped structures are small; (3) interpreted extensional structures occur only in areas of steep slope, with no extension at the highest topographic levels; and (4) deformation terminates abruptly at the base of steep slopes. One implications of these observations is that topography is independent of thin-skinned, broadly distributed, Maxwell deformation. Maxwell is apparently stable, with no observed extensional collapse. We propose a 'deformation-from-below' model for Maxwell, in which the crust deforms passively over structurally imbricated and thickened lower crust. This model may have implications for the other deformation belts.

Density perturbations for running vacuum: a successful approach to structure formation and to the σ8-tension

NASA Astrophysics Data System (ADS)

Gómez-Valent, Adrià; Peracaula, Joan Solà

2018-04-01

Recent studies suggest that dynamical dark energy (DDE) provides a better fit to the rising affluence of modern cosmological observations than the concordance model (ΛCDM) with a rigid cosmological constant, Λ. Such is the case with the running vacuum models (RVMs) and to some extent also with a simple XCDM parametrization. Apart from the cosmic microwave background (CMB) anisotropies, the most crucial datasets potentially carrying the DDE signature are: i) baryonic acoustic oscillations (BAO), and ii) direct large scale structure (LSS) formation data (i.e. the observations on f(z)σ8(z) at different redshifts). As it turns out, analyses mainly focusing on CMB and with insufficient BAO+LSS input, or those just making use of gravitational weak-lensing data for the description of structure formation, generally fail to capture the DDE signature, whereas the few existing studies using a rich set of CMB+BAO+LSS data (see in particular Solà, Gómez-Valent & de Cruz Pérez 2015, 2017; and Zhao et al. 2017) do converge to the remarkable conclusion that DDE might well be encoded in the current cosmological observations. Being the issue so pressing, here we explain both analytically and numerically the origin of the possible hints of DDE in the context of RVMs, which arise at a significance level of 3 - 4σ. By performing a detailed study on the matter and vacuum perturbations within the RVMs, and comparing with the XCDM, we show why the running vacuum fully relaxes the existing σ8-tension and accounts for the LSS formation data much better than the concordance model.

Sea anemone actinoporins: the transition from a folded soluble state to a functionally active membrane-bound oligomeric pore.

PubMed

Alegre-Cebollada, J; Oñaderra, M; Gavilanes, J G; del Pozo, A Martínez

2007-12-01

Actinoporins are a family of 20-kDa, basic proteins isolated from sea anemones, whose activity is inhibited by preincubation with sphingomyelin. They are produced in monomeric soluble form but, when binding to the plasma membrane, they oligomerize to produce functional pores which result in cell lysis. Equinatoxin II (EqtII) from Actinia equina and Sticholysin II (StnII) from Stichodactyla helianthus are the actinoporins that have been studied in more detail. Both proteins display a beta-sandwich fold composed of 10 beta-strands flanked on each side by two short alpha-helices. Two-dimensional crystallization on lipid monolayers has allowed the determination of low-resolution models of tetrameric structures distinct from the pore. However, the actual structure of the pore is not known yet. Wild-type EqtII and StnII, as well as a nice collection of natural and artificially made variants of both proteins, have been produced in Escherichia coli and purified. Their characterization has allowed the proposal of a model for the mechanism of pore formation. Four regions of the actinoporins structure seem to play an important role. First, a phosphocholine-binding site and a cluster of exposed aromatic residues, together with a basic region, would be involved in the initial interaction with the membrane, whereas the amphipathic N-terminal region would be essential for oligomerization and pore formation. Accordingly, the model states that pore formation would proceed in at least four steps: Monomer binding to the membrane interface, assembly of four monomers, and at least two distinct conformational changes driving to the final formation of the functional pore.

Computational Cosmology

NASA Astrophysics Data System (ADS)

Abel, Tom

2013-01-01

Gravitational instability of small density fluctuations, possibly created during an early inflationary period, is the key process leading to the formation of all structure in the Universe. New numerical algorithms have recently enabled much progress in understanding the relevant physical processes dominating the first billion years of structure formation. Computational cosmologists are attempting to simulate on their supercomputers how galaxies come about. In recent years first attempts trying to follow the formation and eventual death of every single star in these model galaxies has become to be within reach. The models now include gravity for both dark matter and baryonic matter, hydrodynamics, follow the radiation from massive stars and its impact in shaping the surrounding material, gas chemistry and all the key radiative atomic and molecular physics determining the thermal state of the model gas. In a small number of cases even the rold of magnetic fields on galactic scales is being studied. At the same time we are learning more about the limitations of certain numerical techniques and developing new schemes to more accurately follow the interplay of these many different physical processes. This talk is in two parts. First we consider a birds eye view of the relevant physical processes relevant for structure formation and potential approaches in solving the relevant equations efficiently and accurately on modern supercomputers. Secondly, we focus in on one of those processes. Namely the intricate and fascinating dynamics of the likely collsionless fluid dynamics of dark matter. A novel way of following the intricate evolution of such collisionless fluids in phase space is allowing us to construct new numerical methods to help understand the nature of dark matter halos as well as problems in astrophysical and terrestial plasmas.

Cosmic strings and the large-scale structure

NASA Technical Reports Server (NTRS)

Stebbins, Albert

1988-01-01

A possible problem for cosmic string models of galaxy formation is presented. If very large voids are common and if loop fragmentation is not much more efficient than presently believed, then it may be impossible for string scenarios to produce the observed large-scale structure with Omega sub 0 = 1 and without strong environmental biasing.

Three-dimensional localized coherent structures of surface turbulence: Model validation with experiments and further computations.

PubMed

Demekhin, E A; Kalaidin, E N; Kalliadasis, S; Vlaskin, S Yu

2010-09-01

We validate experimentally the Kapitsa-Shkadov model utilized in the theoretical studies by Demekhin [Phys. Fluids 19, 114103 (2007)10.1063/1.2793148; Phys. Fluids 19, 114104 (2007)]10.1063/1.2793149 of surface turbulence on a thin liquid film flowing down a vertical planar wall. For water at 15° , surface turbulence typically occurs at an inlet Reynolds number of ≃40 . Of particular interest is to assess experimentally the predictions of the model for three-dimensional nonlinear localized coherent structures, which represent elementary processes of surface turbulence. For this purpose we devise simple experiments to investigate the instabilities and transitions leading to such structures. Our experimental results are in good agreement with the theoretical predictions of the model. We also perform time-dependent computations for the formation of coherent structures and their interaction with localized structures of smaller amplitude on the surface of the film.

Burner liner thermal/structural load modeling: TRANCITS program user's manual

NASA Technical Reports Server (NTRS)

Maffeo, R.

1985-01-01

Transfer Analysis Code to Interface Thermal/Structural Problems (TRANCITS) is discussed. The TRANCITS code satisfies all the objectives for transferring thermal data between heat transfer and structural models of combustor liners and it can be used as a generic thermal translator between heat transfer and stress models of any component, regardless of the geometry. The TRANCITS can accurately and efficiently convert the temperature distributions predicted by the heat transfer programs to those required by the stress codes. It can be used for both linear and nonlinear structural codes and can produce nodal temperatures, elemental centroid temperatures, or elemental Gauss point temperatures. The thermal output of both the MARC and SINDA heat transfer codes can be interfaced directly with TRANCITS, and it will automatically produce stress model codes formatted for NASTRAN and MARC. Any thermal program and structural program can be interfaced by using the neutral input and output forms supported by TRANCITS.

The mechanism of monomer transfer between two structurally distinct PrP oligomers

PubMed Central

Armiento, Aurora; Martin, Davy; Lepejova, Nad’a

2017-01-01

In mammals, Prion pathology refers to a class of infectious neuropathologies whose mechanism is based on the self-perpetuation of structural information stored in the pathological conformer. The characterisation of the PrP folding landscape has revealed the existence of a plethora of pathways conducing to the formation of structurally different assemblies with different biological properties. However, the biochemical interconnection between these diverse assemblies remains unclear. The PrP oligomerisation process leads to the formation of neurotoxic and soluble assemblies called O1 oligomers with a high size heterodispersity. By combining the measurements in time of size distribution and average size with kinetic models and data assimilation, we revealed the existence of at least two structurally distinct sets of assemblies, termed Oa and Ob, forming O1 assemblies. We propose a kinetic model representing the main processes in prion aggregation pathway: polymerisation, depolymerisation, and disintegration. The two groups interact by exchanging monomers through a disintegration process that increases the size of Oa. Our observations suggest that PrP oligomers constitute a highly dynamic population. PMID:28746342

The mechanism of monomer transfer between two structurally distinct PrP oligomers.

PubMed

Armiento, Aurora; Moireau, Philippe; Martin, Davy; Lepejova, Nad'a; Doumic, Marie; Rezaei, Human

2017-01-01

In mammals, Prion pathology refers to a class of infectious neuropathologies whose mechanism is based on the self-perpetuation of structural information stored in the pathological conformer. The characterisation of the PrP folding landscape has revealed the existence of a plethora of pathways conducing to the formation of structurally different assemblies with different biological properties. However, the biochemical interconnection between these diverse assemblies remains unclear. The PrP oligomerisation process leads to the formation of neurotoxic and soluble assemblies called O1 oligomers with a high size heterodispersity. By combining the measurements in time of size distribution and average size with kinetic models and data assimilation, we revealed the existence of at least two structurally distinct sets of assemblies, termed Oa and Ob, forming O1 assemblies. We propose a kinetic model representing the main processes in prion aggregation pathway: polymerisation, depolymerisation, and disintegration. The two groups interact by exchanging monomers through a disintegration process that increases the size of Oa. Our observations suggest that PrP oligomers constitute a highly dynamic population.

A Strategy for Integrating a Large Finite Element Model Using MSC NASTRAN/PATRAN: X-33 Lessons Learned

NASA Technical Reports Server (NTRS)

McGhee, D. S.

1999-01-01

The X-33 vehicle is an advanced technology demonstrator sponsored by NASA. For the past 3 years the Structural Dynamics and Loads Branch of NASA's Marshall Space Flight Center has had the task of integrating the X-33 vehicle structural finite element model. In that time, five versions of the integrated vehicle model have been produced and a strategy has evolved that would benefit anyone given the task of integrating structural finite element models that have been generated by various modelers and companies. The strategy that has been presented here consists of six decisions that need to be made: purpose of models, units, common materials list, model numbering, interface control, and archive format. This strategy has been proven and expanded from experience on the X-33 vehicle.

A Multidimensional Partial Credit Model with Associated Item and Test Statistics: An Application to Mixed-Format Tests

ERIC Educational Resources Information Center

Yao, Lihua; Schwarz, Richard D.

2006-01-01

Multidimensional item response theory (IRT) models have been proposed for better understanding the dimensional structure of data or to define diagnostic profiles of student learning. A compensatory multidimensional two-parameter partial credit model (M-2PPC) for constructed-response items is presented that is a generalization of those proposed to…

Remediation Strategies for Learners at Risk of Failure: A Course Based Retention Model

ERIC Educational Resources Information Center

Gajewski, Agnes; Mather, Meera

2015-01-01

This paper presents an overview and discussion of a course based remediation model developed to enhance student learning and increased retention based on literature. This model focuses on course structure and course delivery in a compressed semester format. A comparative analysis was applied to a pilot study of students enrolled in a course…

Three-dimensional Model of Human Platelet Integrin αIIbβ3 in Solution Obtained by Small Angle Neutron Scattering*

PubMed Central

Nogales, Aurora; García, Carolina; Pérez, Javier; Callow, Phil; Ezquerra, Tiberio A.; González-Rodríguez, José

2010-01-01

Integrin αIIbβ3 is the major membrane protein and adhesion receptor at the surface of blood platelets, which after activation plays a key role in platelet plug formation in hemostasis and thrombosis. Small angle neutron scattering (SANS) and shape reconstruction algorithms allowed formation of a low resolution three-dimensional model of whole αIIbβ3 in Ca2+/detergent solutions. Model projections after 90° rotation along its long axis show an elongated and “arched” form (135°) not observed before and a “handgun” form. This 20-nm-long structure is well defined, despite αIIbβ3 multidomain nature and expected segmental flexibility, with the largest region at the top, followed by two narrower and smaller regions at the bottom. Docking of this SANS envelope into the high resolution structure of αIIbβ3, reconstructed from crystallographic and NMR data, shows that the solution structure is less constrained, allows tentative assignment of the disposition of the αIIb and β3 subunits and their domains within the model, and points out the structural analogies and differences of the SANS model with the crystallographic models of the recombinant ectodomains of αIIbβ3 and αVβ3 and with the cryo-electron microscopy model of whole αIIbβ3. The ectodomain is in the bent configuration at the top of the model, where αIIb and β3 occupy the concave and convex sides, respectively, at the arched projection, with their bent knees at its apex. It follows the narrower transmembrane region and the cytoplasmic domains at the bottom end. αIIbβ3 aggregated in Mn2+/detergent solutions, which impeded to get its SANS model. PMID:19897481

Formation of a disordered solid via a shock-induced transition in a dense particle suspension

NASA Astrophysics Data System (ADS)

Petel, Oren E.; Frost, David L.; Higgins, Andrew J.; Ouellet, Simon

2012-02-01

Shock wave propagation in multiphase media is typically dominated by the relative compressibility of the two components of the mixture. The difference in the compressibility of the components results in a shock-induced variation in the effective volume fraction of the suspension tending toward the random-close-packing limit for the system, and a disordered solid can take form within the suspension. The present study uses a Hugoniot-based model to demonstrate this variation in the volume fraction of the solid phase as well as a simple hard-sphere model to investigate the formation of disordered structures within uniaxially compressed model suspensions. Both models are discussed in terms of available experimental plate impact data in dense suspensions. Through coordination number statistics of the mesoscopic hard-sphere model, comparisons are made with the trends of the experimental pressure-volume fraction relationship to illustrate the role of these disordered structures in the bulk properties of the suspensions. A criterion for the dynamic stiffening of suspensions under high-rate dynamic loading is suggested as an analog to quasi-static jamming based on the results of the simulations.

Systems Biology Markup Language (SBML) Level 2 Version 5: Structures and Facilities for Model Definitions

PubMed Central

Hucka, Michael; Bergmann, Frank T.; Dräger, Andreas; Hoops, Stefan; Keating, Sarah M.; Le Novére, Nicolas; Myers, Chris J.; Olivier, Brett G.; Sahle, Sven; Schaff, James C.; Smith, Lucian P.; Waltemath, Dagmar; Wilkinson, Darren J.

2017-01-01

Summary Computational models can help researchers to interpret data, understand biological function, and make quantitative predictions. The Systems Biology Markup Language (SBML) is a file format for representing computational models in a declarative form that can be exchanged between different software systems. SBML is oriented towards describing biological processes of the sort common in research on a number of topics, including metabolic pathways, cell signaling pathways, and many others. By supporting SBML as an input/output format, different tools can all operate on an identical representation of a model, removing opportunities for translation errors and assuring a common starting point for analyses and simulations. This document provides the specification for Version 5 of SBML Level 2. The specification defines the data structures prescribed by SBML as well as their encoding in XML, the eXtensible Markup Language. This specification also defines validation rules that determine the validity of an SBML document, and provides many examples of models in SBML form. Other materials and software are available from the SBML project web site, http://sbml.org/. PMID:26528569

Systems Biology Markup Language (SBML) Level 2 Version 5: Structures and Facilities for Model Definitions.

PubMed

Hucka, Michael; Bergmann, Frank T; Dräger, Andreas; Hoops, Stefan; Keating, Sarah M; Le Novère, Nicolas; Myers, Chris J; Olivier, Brett G; Sahle, Sven; Schaff, James C; Smith, Lucian P; Waltemath, Dagmar; Wilkinson, Darren J

2015-09-04

Computational models can help researchers to interpret data, understand biological function, and make quantitative predictions. The Systems Biology Markup Language (SBML) is a file format for representing computational models in a declarative form that can be exchanged between different software systems. SBML is oriented towards describing biological processes of the sort common in research on a number of topics, including metabolic pathways, cell signaling pathways, and many others. By supporting SBML as an input/output format, different tools can all operate on an identical representation of a model, removing opportunities for translation errors and assuring a common starting point for analyses and simulations. This document provides the specification for Version 5 of SBML Level 2. The specification defines the data structures prescribed by SBML as well as their encoding in XML, the eXtensible Markup Language. This specification also defines validation rules that determine the validity of an SBML document, and provides many examples of models in SBML form. Other materials and software are available from the SBML project web site, http://sbml.org.

Systems Biology Markup Language (SBML) Level 2 Version 5: Structures and Facilities for Model Definitions.

PubMed

Hucka, Michael; Bergmann, Frank T; Dräger, Andreas; Hoops, Stefan; Keating, Sarah M; Le Novère, Nicolas; Myers, Chris J; Olivier, Brett G; Sahle, Sven; Schaff, James C; Smith, Lucian P; Waltemath, Dagmar; Wilkinson, Darren J

2015-06-01

Computational models can help researchers to interpret data, understand biological function, and make quantitative predictions. The Systems Biology Markup Language (SBML) is a file format for representing computational models in a declarative form that can be exchanged between different software systems. SBML is oriented towards describing biological processes of the sort common in research on a number of topics, including metabolic pathways, cell signaling pathways, and many others. By supporting SBML as an input/output format, different tools can all operate on an identical representation of a model, removing opportunities for translation errors and assuring a common starting point for analyses and simulations. This document provides the specification for Version 5 of SBML Level 2. The specification defines the data structures prescribed by SBML as well as their encoding in XML, the eXtensible Markup Language. This specification also defines validation rules that determine the validity of an SBML document, and provides many examples of models in SBML form. Other materials and software are available from the SBML project web site, http://sbml.org/.

Investigation of the cluster formation in lithium niobate crystals by computer modeling method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voskresenskii, V. M.; Starodub, O. R., E-mail: ol-star@mail.ru; Sidorov, N. V.

The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.

An In vivo Model for Short-Term Evaluation of the Implantation Effects of Biomolecules or Stem Cells in the Dental Pulp

PubMed Central

Lacerda-Pinheiro, Sally; Marchadier, Arnaud; Donãs, Patricio; Septier, Dominique; Benhamou, Laurent; Kellermann, Odile; Goldberg, Michel; Poliard, Anne

2008-01-01

The continuously growing rodent incisor is a widely used model to investigate odontogenesis and mineralized tissue formation. This study focused on evaluating the mouse mandibular incisor as an experimental biological tool for analyzing in vivo the capacity of odontoblast-like progenitors or bioactive molecules to contribute to reparative dentinogenesis. We describe here a surgical procedure allowing direct access to the forming part of the incisor dental pulp Amelogenin peptide A+4 adsorbed on agarose beads, or dental pulp progenitor cells were implanted in the pulp following this procedure. After 10 days A+4 induced the formation of an osteodentin occluding almost the totality of the pulp compartment. Implantation of progenitor cells leads to formation of islets of osteodentin-like structures located centrally in the pulp. These pilot studies validate the incisor as an experimental model to test the capacity of progenitor cells or bioactive molecules to induce the formation of reparative dentin. PMID:19088885

The Mid-Ocean Ridge.

ERIC Educational Resources Information Center

Macdonald, Kenneth C.; Fox, Paul J.

1990-01-01

Described are concepts involved with the formation and actions of the Mid-Ocean Ridge. Sea-floor spreading, the magma supply model, discontinuities, off-axis structures, overlaps and deviation, and aquatic life are discussed. (CW)

Modeling seismic wave propagation across the European plate: structural models and numerical techniques, state-of-the-art and prospects

NASA Astrophysics Data System (ADS)

Morelli, Andrea; Danecek, Peter; Molinari, Irene; Postpischl, Luca; Schivardi, Renata; Serretti, Paola; Tondi, Maria Rosaria

2010-05-01

Together with the building and maintenance of observational and data banking infrastructures - i.e. an integrated organization of coordinated sensor networks, in conjunction with connected data banks and efficient data retrieval tools - a strategic vision for bolstering the future development of geophysics in Europe should also address the essential issue of improving our current ability to model coherently the propagation of seismic waves across the European plate. This impacts on fundamental matters, such as correctly locating earthquakes, imaging detailed earthquake source properties, modeling ground shaking, inferring geodynamic processes. To this extent, we both need detailed imaging of shallow and deep earth structure, and accurate modeling of seismic waves by numerical methods. Our current abilities appear somewhat limited, but emerging technologies may enable soon a significant leap towards better accuracy and reliability. To contribute to this debate, we present here the state-of-the-art of knowledge of earth structure and numerical wave modeling in the European plate, as the result of a comprehensive study towards the definition of a continental-scale reference model. Our model includes a description of crustal structure (EPcrust) merging information deriving from previous studies - large-scale compilations, seismic prospection, receiver functions, inversion of surface wave dispersion measurements and Green functions from noise correlation. We use a simple description of crustal structure, with laterally-varying sediment and cristalline layers thickness, density, and seismic parameters. This a priori crustal model improves the overall fit to observed Bouguer anomaly maps over CRUST2.0. The new crustal model is then used as a constraint in the inversion for mantle shear wave speed, based on fitting Love and Rayleigh surface wave dispersion. The new mantle model sensibly improves over global S models in the imaging of shallow asthenospheric (slow) anomalies beneath the Alpine mobile belt, and fast lithospheric signatures under the two main Mediterranean subduction systems (Aegean and Tyrrhenian). We validate this new model through comparison of recorded seismograms with simulations based on numerical codes (SPECFEM3D). To ease and increase model usage, we also propose the adoption of a common exchange format for tomographic earth models based on JSON, a lightweight data-interchange format supported by most high-level programming languages, and provide tools for manipulating and visualising models, described in this standard format, in Google Earth and GEON IDV. In the next decade seismologists will be able to reap new possibilities offered by exciting progress in general computing power and algorithmic development in computational seismology. Structural models, still based on classical approaches and modeling just few parameters in each seismogram, will benefit from emerging techniques - such as full waveform fitting and fully nonlinear inversion - that are now just showing their potential. This will require extensive availability of supercomputing resources to earth scientists in Europe, as a tool to match the planned new massive data flow. We need to make sure that the whole apparatus, needed to fully exploit new data, will be widely accessible. To maximize the development, so as for instance to enable us to promptly model ground shaking after a major earthquake, we will also need a better coordination framework, that will enable us to share and amalgamate the abundant local information on earth structure - most often available but difficult to retrieve, merge and use. Comprehensive knowledge of earth structure and of best practices to model wave propagation can by all means be considered an enabling technology for further geophysical progress.

Management of fluid mud in estuaries, bays, and lakes. II: Measurement, modeling, and management

USGS Publications Warehouse

McAnally, W.H.; Teeter, A.; Schoellhamer, David H.; Friedrichs, C.; Hamilton, D.; Hayter, E.; Shrestha, P.; Rodriguez, H.; Sheremet, A.; Kirby, R.

2007-01-01

Techniques for measurement, modeling, and management of fluid mud are available, but research is needed to improve them. Fluid mud can be difficult to detect, measure, or sample, which has led to new instruments and new ways of using existing instruments. Multifrequency acoustic fathometers sense neither density nor viscosity and are, therefore, unreliable in measuring fluid mud. Nuclear density probes, towed sleds, seismic, and drop probes equipped with density meters offer the potential for accurate measurements. Numerical modeling of fluid mud requires solving governing equations for flow velocity, density, pressure, salinity, water surface, plus sediment submodels. A number of such models exist in one-, two-, and three-dimensional form, but they rely on empirical relationships that require substantial site-specific validation to observations. Management of fluid mud techniques can be classified as those that accomplish: Source control, formation control, and removal. Nautical depth, a fourth category, defines the channel bottom as a specific fluid mud density or alternative parameter as safe for navigation. Source control includes watershed management measures to keep fine sediment out of waterways and in-water measures such as structures and traps. Formation control methods include streamlined channels and structures plus other measures to reduce flocculation and structures that train currents. Removal methods include the traditional dredging and transport of dredged material plus agitation that contributes to formation control and/or nautical depth. Conditioning of fluid mud by dredging and aerating offers the possibility of improved navigability. Two examples—the Atchafalaya Bar Channel and Savannah Harbor—illustrate the use of measurements and management of fluid mud.

Three Cs in measurement models: causal indicators, composite indicators, and covariates.

PubMed

Bollen, Kenneth A; Bauldry, Shawn

2011-09-01

In the last 2 decades attention to causal (and formative) indicators has grown. Accompanying this growth has been the belief that one can classify indicators into 2 categories: effect (reflective) indicators and causal (formative) indicators. We argue that the dichotomous view is too simple. Instead, there are effect indicators and 3 types of variables on which a latent variable depends: causal indicators, composite (formative) indicators, and covariates (the "Three Cs"). Causal indicators have conceptual unity, and their effects on latent variables are structural. Covariates are not concept measures, but are variables to control to avoid bias in estimating the relations between measures and latent variables. Composite (formative) indicators form exact linear combinations of variables that need not share a concept. Their coefficients are weights rather than structural effects, and composites are a matter of convenience. The failure to distinguish the Three Cs has led to confusion and questions, such as, Are causal and formative indicators different names for the same indicator type? Should an equation with causal or formative indicators have an error term? Are the coefficients of causal indicators less stable than effect indicators? Distinguishing between causal and composite indicators and covariates goes a long way toward eliminating this confusion. We emphasize the key role that subject matter expertise plays in making these distinctions. We provide new guidelines for working with these variable types, including identification of models, scaling latent variables, parameter estimation, and validity assessment. A running empirical example on self-perceived health illustrates our major points.

Detection of Mutant Huntingtin Aggregation Conformers and Modulation of SDS-Soluble Fibrillar Oligomers by Small Molecules

PubMed Central

Sontag, Emily Mitchell; Lotz, Gregor P.; Yang, Guocheng; Sontag, Christopher J.; Cummings, Brian J.; Glabe, Charles G.; Muchowski, Paul J.; Thompson, Leslie Michels

2012-01-01

The Huntington’s disease (HD) mutation leads to a complex process of Huntingtin (Htt) aggregation into multimeric species that eventually form visible inclusions in cytoplasm, nuclei and neuronal processes. One hypothesis is that smaller, soluble forms of amyloid proteins confer toxic effects and contribute to early cell dysfunction. However, analysis of mutant Htt aggregation intermediates to identify conformers that may represent toxic forms of the protein and represent potential drug targets remains difficult. We performed a detailed analysis of aggregation conformers in multiple in vitro, cell and ex vivo models of HD. Conformation-specific antibodies were used to identify and characterize aggregation species, allowing assessment of multiple conformers present during the aggregation process. Using a series of assays together with these antibodies, several forms could be identified. Fibrillar oligomers, defined as having a β-sheet rich conformation, are observed in vitro using recombinant protein and in protein extracts from cells in culture or mouse brain and shown to be globular, soluble and non-sedimentable structures. Compounds previously described to modulate visible inclusion body formation and reduce toxicity in HD models were also tested and consistently found to alter the formation of fibrillar oligomers. Interestingly, these compounds did not alter the rate of visible inclusion formation, indicating that fibrillar oligomers are not necessarily the rate limiting step of inclusion body formation. Taken together, we provide insights into the structure and formation of mutant Htt fibrillar oligomers that are modulated by small molecules with protective potential in HD models. PMID:24086178

Spontaneous formation of polyglutamine nanotubes with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Laghaei, Rozita; Mousseau, Normand

2010-04-01

Expansion of polyglutamine (polyQ) beyond the pathogenic threshold (35-40 Gln) is associated with several neurodegenerative diseases including Huntington's disease, several forms of spinocerebellar ataxias and spinobulbar muscular atrophy. To determine the structure of polyglutamine aggregates we perform replica-exchange molecular dynamics simulations coupled with the optimized potential for effective peptide forcefield. Using a range of temperatures from 250 to 700 K, we study the aggregation kinetics of the polyglutamine monomer and dimer with chain lengths from 30 to 50 residues. All monomers show a similar structural change at the same temperature from α-helical structure to random coil, without indication of any significant β-strand. For dimers, by contrast, starting from random structures, we observe spontaneous formation of antiparallel β-sheets and triangular and circular β-helical structures for polyglutamine with 40 residues in a 400 ns 50 temperature replica-exchange molecular dynamics simulation (total integrated time 20 μs). This ˜32 Å diameter structure reorganizes further into a tight antiparallel double-stranded ˜22 Å nanotube with 22 residues per turn close to Perutz' model for amyloid fibers as water-filled nanotubes. This diversity of structures suggests the existence of polymorphism for polyglutamine with possibly different pathways leading to the formation of toxic oligomers and to fibrils.

Generalized localization model of relaxation in glass-forming liquids

PubMed Central

Cicerone, Marcus T.; Zhong, Qin; Tyagi, Madhusudan

2012-01-01

Glassy solidification is characterized by two essential phenomena: localization of the solidifying material’s constituent particles and a precipitous increase in its structural relaxation time τ. Determining how these two phenomena relate is key to understanding glass formation. Leporini and coworkers have recently argued that τ universally depends on a localization length-scale (the Debye-Waller factor) in a way that depends only upon the value of at the glass transition. Here we find that this ‘universal’ model does not accurately describe τ in several simulated and experimental glass-forming materials. We develop a new localization model of solidification, building upon the classical Hall-Wolynes and free volume models of glass formation, that accurately relates τ to in all systems considered. This new relationship is based on a consideration of the the anisotropic nature of particle localization. The model also indicates the presence of a particle delocalization transition at high temperatures associated with the onset of glass formation. PMID:23393495

Software for browsing sectioned images of a dog body and generating a 3D model.

PubMed

Park, Jin Seo; Jung, Yong Wook

2016-01-01

The goals of this study were (1) to provide accessible and instructive browsing software for sectioned images and a portable document format (PDF) file that includes three-dimensional (3D) models of an entire dog body and (2) to develop techniques for segmentation and 3D modeling that would enable an investigator to perform these tasks without the aid of a computer engineer. To achieve these goals, relatively important or large structures in the sectioned images were outlined to generate segmented images. The sectioned and segmented images were then packaged into browsing software. In this software, structures in the sectioned images are shown in detail and in real color. After 3D models were made from the segmented images, the 3D models were exported into a PDF file. In this format, the 3D models could be manipulated freely. The browsing software and PDF file are available for study by students, for lecture for teachers, and for training for clinicians. These files will be helpful for anatomical study by and clinical training of veterinary students and clinicians. Furthermore, these techniques will be useful for researchers who study two-dimensional images and 3D models. © 2015 Wiley Periodicals, Inc.

Construction of a 3-D anatomical model for teaching temporal lobectomy.

PubMed

de Ribaupierre, Sandrine; Wilson, Timothy D

2012-06-01

Although we live and work in 3 dimensional space, most of the anatomical teaching during medical school is done on 2-D (books, TV and computer screens, etc). 3-D spatial abilities are essential for a surgeon but teaching spatial skills in a non-threatening and safe educational environment is a much more difficult pedagogical task. Currently, initial anatomical knowledge formation or specific surgical anatomy techniques, are taught either in the OR itself, or in cadaveric labs; which means that the trainee has only limited exposure. 3-D computer models incorporated into virtual learning environments may provide an intermediate and key step in a blended learning approach for spatially challenging anatomical knowledge formation. Specific anatomical structures and their spatial orientation can be further clinically contextualized through demonstrations of surgical procedures in the 3-D digital environments. Recordings of digital models enable learner reviews, taking as much time as they want, stopping the demonstration, and/or exploring the model to understand the anatomical relation of each structure. We present here how a temporal lobectomy virtual model has been developed to aid residents and fellows conceptualization of the anatomical relationships between different cerebral structures during that procedure. We suggest in comparison to cadaveric dissection, such virtual models represent a cost effective pedagogical methodology providing excellent support for anatomical learning and surgical technique training. Copyright © 2012 Elsevier Ltd. All rights reserved.

Topology-generating interfacial pattern formation during liquid metal dealloying

DOE PAGES

Geslin, Pierre -Antoine; McCue, Ian; Gaskey, Bernard; ...

2015-11-19

Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growthmore » of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Furthermore, we deduce scaling laws governing microstructural length scales and dealloying kinetics.« less

Topology-generating interfacial pattern formation during liquid metal dealloying.

PubMed

Geslin, Pierre-Antoine; McCue, Ian; Gaskey, Bernard; Erlebacher, Jonah; Karma, Alain

2015-11-19

Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growth of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Moreover, we deduce scaling laws governing microstructural length scales and dealloying kinetics.

Stress Analysis for the Formation of En Echelon Veins and Vortex Structures: a Lesson Plan with a Brief Illumination

NASA Astrophysics Data System (ADS)

Zeng, Z.; Birnbaum, S.

2006-12-01

An English lesson plan exploring stress analysis of En Echelon veins and vortex structures used in the bilingual course in Structural Geology at the National Science Training Base of China is described. Two mechanical models are introduced in class and both mathematical and mechanical analyses are conducted. Samples, pictures and case studies are selected from Britain, Switzerland, and China. These case studies are augmented from the previous research results of the first author. Students are guided through the entire thought process, including methods and procedures used in the stress analysis of geologic structures. The teaching procedures are also illustrated. The method showed is effective to help students to get the initial knowledge of quantitative analysis for the formation of geological structures. This work is supported by the Ministry of Education of China, the Education Bureau of Hubei Province of China and China University of Geosciences (Wuhan).

In the Absence of Writhe, DNA Relieves Torsional Stress with Localized, Sequence-Dependent Structural Failure to Preserve B-form

DOE Office of Scientific and Technical Information (OSTI.GOV)

Randall, Graham L.; Zechiedrich, E. L.; Pettitt, Bernard M.

2009-09-01

To understand how underwinding and overwinding the DNA helix affects its structure, we simulated 19 independent DNA systems with fixed degrees of twist using molecular dynamics in a system that does not allow writhe. Underwinding DNA induced spontaneous, sequence-dependent base flipping and local denaturation, while overwinding DNA induced the formation of Pauling-like DNA (P-DNA). The winding resulted in a bimodal state simultaneously including local structural failure and B-form DNA for both underwinding and extreme overwinding. Our simulations suggest that base flipping and local denaturation may provide a landscape influencing protein recognition of DNA sequence to affect, for examples, replication, transcriptionmore » and recombination. Additionally, our findings help explain results from singlemolecule experiments and demonstrate that elastic rod models are strictly valid on average only for unstressed or overwound DNA up to P-DNA formation. Finally, our data support a model in which base flipping can result from torsional stress.« less

Motion of a Spherical Domain Wall and the Large-Scale Structure Formation

NASA Astrophysics Data System (ADS)

Yamamoto, K.; Tomita, K.

1991-11-01

The evolution of a wall-like structure in the universe is investigated by assuming a simplified model of a domain wall. The domain wall is approximated as a thin spherical shell with domain wall-like matter, which is assumed to interact with dust-like dark matter in an entirely inelastic manner, and its motion in an expanding universe is numerically studied in the general-relativistic treatment. We evaluate the lifetime of the wall, which is defined as the characteristic time for the wall to shrink due to its own tension. It is necessary that this time is not smaller than the cosmic age, in order that the walls avoid the collapse to the present time and play an important role in the structure formation of the universe. It is shown that, in spite of the above interaction, the strong restriction is imposed on the surface density of the domain walls and the allowed values are too small to have any influences on the background model.

Document page structure learning for fixed-layout e-books using conditional random fields

NASA Astrophysics Data System (ADS)

Tao, Xin; Tang, Zhi; Xu, Canhui

2013-12-01

In this paper, a model is proposed to learn logical structure of fixed-layout document pages by combining support vector machine (SVM) and conditional random fields (CRF). Features related to each logical label and their dependencies are extracted from various original Portable Document Format (PDF) attributes. Both local evidence and contextual dependencies are integrated in the proposed model so as to achieve better logical labeling performance. With the merits of SVM as local discriminative classifier and CRF modeling contextual correlations of adjacent fragments, it is capable of resolving the ambiguities of semantic labels. The experimental results show that CRF based models with both tree and chain graph structures outperform the SVM model with an increase of macro-averaged F1 by about 10%.

A physiologically based kinetic model for bacterial sulfide oxidation.

PubMed

Klok, Johannes B M; de Graaff, Marco; van den Bosch, Pim L F; Boelee, Nadine C; Keesman, Karel J; Janssen, Albert J H

2013-02-01

In the biotechnological process for hydrogen sulfide removal from gas streams, a variety of oxidation products can be formed. Under natron-alkaline conditions, sulfide is oxidized by haloalkaliphilic sulfide oxidizing bacteria via flavocytochrome c oxidoreductase. From previous studies, it was concluded that the oxidation-reduction state of cytochrome c is a direct measure for the bacterial end-product formation. Given this physiological feature, incorporation of the oxidation state of cytochrome c in a mathematical model for the bacterial oxidation kinetics will yield a physiologically based model structure. This paper presents a physiologically based model, describing the dynamic formation of the various end-products in the biodesulfurization process. It consists of three elements: 1) Michaelis-Menten kinetics combined with 2) a cytochrome c driven mechanism describing 3) the rate determining enzymes of the respiratory system of haloalkaliphilic sulfide oxidizing bacteria. The proposed model is successfully validated against independent data obtained from biological respiration tests and bench scale gas-lift reactor experiments. The results demonstrate that the model is a powerful tool to describe product formation for haloalkaliphilic biomass under dynamic conditions. The model predicts a maximum S⁰ formation of about 98 mol%. A future challenge is the optimization of this bioprocess by improving the dissolved oxygen control strategy and reactor design. Copyright © 2012 Elsevier Ltd. All rights reserved.

Opinion formation and distribution in a bounded-confidence model on various networks

NASA Astrophysics Data System (ADS)

Meng, X. Flora; Van Gorder, Robert A.; Porter, Mason A.

2018-02-01

In the social, behavioral, and economic sciences, it is important to predict which individual opinions eventually dominate in a large population, whether there will be a consensus, and how long it takes for a consensus to form. Such ideas have been studied heavily both in physics and in other disciplines, and the answers depend strongly both on how one models opinions and on the network structure on which opinions evolve. One model that was created to study consensus formation quantitatively is the Deffuant model, in which the opinion distribution of a population evolves via sequential random pairwise encounters. To consider heterogeneity of interactions in a population along with social influence, we study the Deffuant model on various network structures (deterministic synthetic networks, random synthetic networks, and social networks constructed from Facebook data). We numerically simulate the Deffuant model and conduct regression analyses to investigate the dependence of the time to reach steady states on various model parameters, including a confidence bound for opinion updates, the number of participating entities, and their willingness to compromise. We find that network structure and parameter values both have important effects on the convergence time and the number of steady-state opinion groups. For some network architectures, we observe that the relationship between the convergence time and model parameters undergoes a transition at a critical value of the confidence bound. For some networks, the steady-state opinion distribution also changes from consensus to multiple opinion groups at this critical value.

Crystal Structure of a Ube2S-Ubiquitin Conjugate

PubMed Central

Lorenz, Sonja; Bhattacharyya, Moitrayee; Feiler, Christian; Rape, Michael; Kuriyan, John

2016-01-01

Protein ubiquitination occurs through the sequential formation and reorganization of specific protein-protein interfaces. Ubiquitin-conjugating (E2) enzymes, such as Ube2S, catalyze the formation of an isopeptide linkage between the C-terminus of a “donor” ubiquitin and a primary amino group of an “acceptor” ubiquitin molecule. This reaction involves an intermediate, in which the C-terminus of the donor ubiquitin is thioester-bound to the active site cysteine of the E2 and a functionally important interface is formed between the two proteins. A docked model of a Ube2S-donor ubiquitin complex was generated previously, based on chemical shift mapping by NMR, and predicted contacts were validated in functional studies. We now present the crystal structure of a covalent Ube2S-ubiquitin complex. The structure contains an interface between Ube2S and ubiquitin in trans that resembles the earlier model in general terms, but differs in detail. The crystallographic interface is more hydrophobic than the earlier model and is stable in molecular dynamics (MD) simulations. Remarkably, the docked Ube2S-donor complex converges readily to the configuration seen in the crystal structure in 3 out of 8 MD trajectories. Since the crystallographic interface is fully consistent with mutational effects, this indicates that the structure provides an energetically favorable representation of the functionally critical Ube2S-donor interface. PMID:26828794

Disruption of 3D MCF-12A Breast Cell Cultures by Estrogens – An In Vitro Model for ER-Mediated Changes Indicative of Hormonal Carcinogenesis

PubMed Central

Marchese, Stephanie; Silva, Elisabete

2012-01-01

Introduction Estrogens regulate the proliferation of normal and neoplastic breast epithelium. Although the intracellular mechanisms of estrogens in the breast are largely understood, little is known about how they induce changes in the structure of the mammary epithelium, which are characteristic of breast cancer. In vitro three dimensional (3D) cultures of immortalised breast epithelial cells recapitulate features of the breast epithelium in vivo, including formation of growth arrested acini with hollow lumen and basement membrane. This model can also reproduce features of malignant transformation and breast cancer, such as increased cellular proliferation and filling of the lumen. However, a system where a connection between estrogen receptor (ER) activation and disruption of acini formation can be studied to elucidate the role of estrogens is still missing. Methods/Principal Findings We describe an in vitro 3D model for breast glandular structure development, using breast epithelial MCF-12A cells cultured in a reconstituted basement membrane matrix. These cells are estrogen receptor (ER)α, ERβ and G-protein coupled estrogen receptor 1 (GPER) competent, allowing the investigation of the effects of estrogens on mammary gland formation and disruption. Under normal conditions, MCF-12A cells formed organised acini, with deposition of basement membrane and hollow lumen. However, treatment with 17β-estradiol, and the exogenous estrogens bisphenol A and propylparaben resulted in deformed acini and filling of the acinar lumen. When these chemicals were combined with ER and GPER inhibitors (ICI 182,780 and G-15, respectively), the deformed acini recovered normal features, such as a spheroid shape, proliferative arrest and luminal clearing, suggesting a role for the ER and GPER in the estrogenic disruption of acinar formation. Conclusion This new model offers the opportunity to better understand the role of the ER and GPER in the morphogenesis of breast glandular structure as well as the events implicated in breast cancer initiation and progression. PMID:23056216

Investigation of the Dynamics of Magnetic Vortices and Antivortices Using Micromagnetic Simulations

NASA Astrophysics Data System (ADS)

Asmat-Uceda, Martin Antonio

This thesis is focused on investigating the dynamic properties of spin textures in patterned magnetic structures by using micromagnetic simulations. These textures become particularly relevant at sub-micron length scales where the interplay between magnetostatic and exchange energy leads to unique properties that are of great interest both from a fundamental perspective and for the development of new technologies. Two different systems, a magnetic antivortex (AV) stabilized in the intersection of perpendicular microwires, and three interacting vortices in an equilateral arrangement, were considered for this study. For the first system, the AV, the formation process and the excitation spectra were investigated. Since the AV is a metastable state, the design of a host structure capable of stabilizing it requires careful consideration and it is desirable to have general guidelines that could help to optimize the AV formation rate. The role of the shape anisotropy and the field dependence of the AV formation process is discussed in detail. Micromagnetic simulations along with magneto-optical Kerr effect and magnetic force microscopy measurements demonstrated that the asymmetry in the structure can be used to promote the formation of such AV's and that regions with lower shape anisotropy lead the reversal process, while simulations of the dynamic response show that when the system is excited with in-plane and out-of-plane external magnetic fields, normal modes with azimuthal and radial characteristics are found, respectively, in addition to the low frequency gyrotropic mode. The modes are influenced by the spin texture in the intersection, which offers additional possibilities for manipulating spin waves (SW). For the second system, three interacting vortices are simulated and compared with a simple analytical model that considers only dipolar interactions. It was found that when a fitting parameter is introduced to the model, the main features of the simulations are captured better than more complex models, which suggest that this simple framework can be used to accurately model more complex vortex networks.

Pulsating jet-like structures in magnetized plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goncharov, V. P.; Pavlov, V. I.

The formation of pulsating jet-like structures has been studied in the scope of the nonhydrostatic model of a magnetized plasma with horizontally nonuniform density. We discuss two mechanisms which are capable of stopping the gravitational spreading appearing to grace the Rayleigh-Taylor instability and to lead to the formation of stationary or oscillating localized structures. One of them is caused by the Coriolis effect in the rotating frames, and another is connected with the Lorentz effect for magnetized fluids. Magnetized jets/drops with a positive buoyancy must oscillate in transversal size and can manifest themselves as “radio pulsars.” The estimates of theirmore » frequencies are made for conditions typical for the neutron star's ocean.« less

Formation of large-scale structure from cosmic-string loops and cold dark matter

NASA Technical Reports Server (NTRS)

Melott, Adrian L.; Scherrer, Robert J.

1987-01-01

Some results from a numerical simulation of the formation of large-scale structure from cosmic-string loops are presented. It is found that even though G x mu is required to be lower than 2 x 10 to the -6th (where mu is the mass per unit length of the string) to give a low enough autocorrelation amplitude, there is excessive power on smaller scales, so that galaxies would be more dense than observed. The large-scale structure does not include a filamentary or connected appearance and shares with more conventional models based on Gaussian perturbations the lack of cluster-cluster correlation at the mean cluster separation scale as well as excessively small bulk velocities at these scales.

On the nano-hillock formation induced by slow highly charged ions on insulator surfaces

NASA Astrophysics Data System (ADS)

Lemell, C.; El-Said, A. S.; Meissl, W.; Gebeshuber, I. C.; Trautmann, C.; Toulemonde, M.; Burgdörfer, J.; Aumayr, F.

2007-10-01

We discuss the creation of nano-sized protrusions on insulating surfaces using slow highly charged ions. This method holds the promise of forming regular structures on surfaces without inducing defects in deeper lying crystal layers. We find that only projectiles with a potential energy above a critical value are able to create hillocks. Below this threshold no surface modification is observed. This is similar to the track and hillock formation induced by swift (˜GeV) heavy ions. We present a model for the conversion of potential energy stored in the projectiles into target-lattice excitations (heat) and discuss the possibility to create ordered structures using the guiding effect observed in insulating conical structures.

Agent-based modeling of porous scaffold degradation and vascularization: Optimal scaffold design based on architecture and degradation dynamics.

PubMed

Mehdizadeh, Hamidreza; Bayrak, Elif S; Lu, Chenlin; Somo, Sami I; Akar, Banu; Brey, Eric M; Cinar, Ali

2015-11-01

A multi-layer agent-based model (ABM) of biomaterial scaffold vascularization is extended to consider the effects of scaffold degradation kinetics on blood vessel formation. A degradation model describing the bulk disintegration of porous hydrogels is incorporated into the ABM. The combined degradation-angiogenesis model is used to investigate growing blood vessel networks in the presence of a degradable scaffold structure. Simulation results indicate that higher porosity, larger mean pore size, and rapid degradation allow faster vascularization when not considering the structural support of the scaffold. However, premature loss of structural support results in failure for the material. A strategy using multi-layer scaffold with different degradation rates in each layer was investigated as a way to address this issue. Vascularization was improved with the multi-layered scaffold model compared to the single-layer model. The ABM developed provides insight into the characteristics that influence the selection of optimal geometric parameters and degradation behavior of scaffolds, and enables easy refinement of the model as new knowledge about the underlying biological phenomena becomes available. This paper proposes a multi-layer agent-based model (ABM) of biomaterial scaffold vascularization integrated with a structural-kinetic model describing bulk degradation of porous hydrogels to consider the effects of scaffold degradation kinetics on blood vessel formation. This enables the assessment of scaffold characteristics and in particular the disintegration characteristics of the scaffold on angiogenesis. Simulation results indicate that higher porosity, larger mean pore size, and rapid degradation allow faster vascularization when not considering the structural support of the scaffold. However, premature loss of structural support by scaffold disintegration results in failure of the material and disruption of angiogenesis. A strategy using multi-layer scaffold with different degradation rates in each layer was investigated as away to address this issue. Vascularization was improved with the multi-layered scaffold model compared to the single-layer model. The ABM developed provides insight into the characteristics that influence the selection of optimal geometric and degradation characteristics of tissue engineering scaffolds. Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Atomistic Method Applied to Computational Modeling of Surface Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo H.; Abel, Phillip B.

2000-01-01

The formation of surface alloys is a growing research field that, in terms of the surface structure of multicomponent systems, defines the frontier both for experimental and theoretical techniques. Because of the impact that the formation of surface alloys has on surface properties, researchers need reliable methods to predict new surface alloys and to help interpret unknown structures. The structure of surface alloys and when, and even if, they form are largely unpredictable from the known properties of the participating elements. No unified theory or model to date can infer surface alloy structures from the constituents properties or their bulk alloy characteristics. In spite of these severe limitations, a growing catalogue of such systems has been developed during the last decade, and only recently are global theories being advanced to fully understand the phenomenon. None of the methods used in other areas of surface science can properly model even the already known cases. Aware of these limitations, the Computational Materials Group at the NASA Glenn Research Center at Lewis Field has developed a useful, computationally economical, and physically sound methodology to enable the systematic study of surface alloy formation in metals. This tool has been tested successfully on several known systems for which hard experimental evidence exists and has been used to predict ternary surface alloy formation (results to be published: Garces, J.E.; Bozzolo, G.; and Mosca, H.: Atomistic Modeling of Pd/Cu(100) Surface Alloy Formation. Surf. Sci., 2000 (in press); Mosca, H.; Garces J.E.; and Bozzolo, G.: Surface Ternary Alloys of (Cu,Au)/Ni(110). (Accepted for publication in Surf. Sci., 2000.); and Garces, J.E.; Bozzolo, G.; Mosca, H.; and Abel, P.: A New Approach for Atomistic Modeling of Pd/Cu(110) Surface Alloy Formation. (Submitted to Appl. Surf. Sci.)). Ternary alloy formation is a field yet to be fully explored experimentally. The computational tool, which is based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of the energetics, consists of a small number of simple PCbased computer codes that deal with the different aspects of surface alloy formation. Two analysis modes are available within this package. The first mode provides an atom-by-atom description of real and virtual stages 1. during the process of surface alloying, based on the construction of catalogues of configurations where each configuration describes one possible atomic distribution. BFS analysis of this catalogue provides information on accessible states, possible ordering patterns, and details of island formation or film growth. More importantly, it provides insight into the evolution of the system. Software developed by the Computational Materials Group allows for the study of an arbitrary number of elements forming surface alloys, including an arbitrary number of surface atomic layers. The second mode involves large-scale temperature-dependent computer 2. simulations that use the BFS method for the energetics and provide information on the dynamic processes during surface alloying. These simulations require the implementation of Monte-Carlo-based codes with high efficiency within current workstation environments. This methodology capitalizes on the advantages of the BFS method: there are no restrictions on the number or type of elements or on the type of crystallographic structure considered. This removes any restrictions in the definition of the configuration catalogues used in the analytical calculations, thus allowing for the study of arbitrary ordering patterns, ultimately leading to the actual surface alloy structure. Moreover, the Monte Carlo numerical technique used for the large-scale simulations allows for a detailed visualization of the simulated process, the main advantage of this type of analysis being the ability to understand the underlying features that drive these processes. Because of the simplicity of the BFS method for e energetics used in these calculations, a detailed atom-by-atom analysis can be performed at any point in the simulation, providing necessary insight on the details of the process. The main objective of this research program is to develop a tool to guide experimenters in understanding and interpreting often unexpected results in alloy formation experiments. By reducing the computational effort without losing physical accuracy, we expect that powerful simulation tools will be developed in the immediate future, which will allow material scientists to easily visualize and analyze processes at a level not achievable experimentally.

In situ monitoring of laser-induced periodic surface structures formation on polymer films by grazing incidence small-angle X-ray scattering.

PubMed

Rebollar, Esther; Rueda, Daniel R; Martín-Fabiani, Ignacio; Rodríguez-Rodríguez, Álvaro; García-Gutiérrez, Mari-Cruz; Portale, Giuseppe; Castillejo, Marta; Ezquerra, Tiberio A

2015-04-07

The formation of laser-induced periodic surface structures (LIPSS) on model spin-coated polymer films has been followed in situ by grazing incidence small-angle X-ray scattering (GISAXS) using synchrotron radiation. The samples were irradiated at different repetition rates ranging from 1 up to 10 Hz by using the fourth harmonic of a Nd:YAG laser (266 nm) with pulses of 8 ns. Simultaneously, GISAXS patterns were acquired during laser irradiation. The variation of both the GISAXS signal with the number of pulses and the LIPSS period with laser irradiation time is revealing key kinetic aspects of the nanostructure formation process. By considering LIPSS as one-dimensional paracrystalline lattice and using a correlation found between the paracrystalline disorder parameter, g, and the number of reflections observed in the GISAXS patterns, the variation of the structural order of LIPSS can be assessed. The role of the laser repetition rate in the nanostructure formation has been clarified. For high pulse repetition rates (i.e., 10 Hz), LIPSS evolve in time to reach the expected period matching the wavelength of the irradiating laser. For lower pulse repetition rates LIPSS formation is less effective, and the period of the ripples never reaches the wavelength value. Results support and provide information on the existence of a feedback mechanism for LIPSS formation in polymer films.

Control of the shell structural properties and cavity diameter of hollow magnesium fluoride particles.

PubMed

Nandiyanto, Asep Bayu Dani; Ogi, Takashi; Okuyama, Kikuo

2014-03-26

Control of the shell structural properties [i.e., thickness (8-25 nm) and morphology (dense and raspberry)] and cavity diameter (100-350 nm) of hollow particles was investigated experimentally, and the results were qualitatively explained based on the available theory. We found that the selective deposition size and formation of the shell component on the surface of a core template played important roles in controlling the structure of the resulting shell. To achieve the selective deposition size and formation of the shell component, various process parameters (i.e., reaction temperature and charge, size, and composition of the core template and shell components) were tested. Magnesium fluoride (MgF2) and polystyrene spheres were used as models for shell and core components, respectively. MgF2 was selected because, to the best of our knowledge, the current reported approaches to date were limited to synthesis of MgF2 in film and particle forms only. Therefore, understanding how to control the formation of MgF2 with various structures (both the thickness and morphology) is a prospective for advanced lens synthesis and applications.

Effect of the ordered interfacial water layer in protein complex formation: a non-local electrostatic approach

NASA Astrophysics Data System (ADS)

Rubinstein, Alexander; Sabirianov, Renat

2011-03-01

Using a non-local electrostatic approach that incorporates the short-range structure of the contacting media, we evaluated the electrostatic contribution to the energy of the complex formation of two model proteins. In this study, we have demonstrated that the existence of an low-dielectric interfacial water layer at the protein-solvent interface reduces the charging energy of the proteins in the aqueous solvent, and consequently increases the electrostatic contribution to the protein binding (change in free energy upon the complex formation of two proteins). This is in contrast with the finding of the continuum electrostatic model, which suggests that electrostatic interactions are not strong enough to compensate for the unfavorable desolvation effects.

Ground testing of bioconvective variables such as morphological characterizations and mechanisms which regulate macroscopic patterns

NASA Technical Reports Server (NTRS)

Johnson, Adriel D.

1992-01-01

Conditions simulating low- and high-gravity, reveal changes in macroscopic pattern formation in selected microorganisms, but whether these structures are gravity dependent is not clear. Two theories have been identified in the fluid dynamics community which support macroscopic pattern formation. The first one is gravity dependent (fluid density models) where small concentrated regions of organisms sink unstably, and the second is gravity independent (wave reinforcement theory) where organisms align their movements in concert, such that either their swimming strokes beat in phase or their vortices entrain neighbors to follow parallel paths. Studies have shown that macroscopic pattern formation is consistent with the fluid density models for protozoa and algae and wave reinforcement hypothesis for caprine spermatozoa.

The velocity characteristics of dusty filaments in the JCMT GBS clouds

NASA Astrophysics Data System (ADS)

Buckle, J. V.; Salji, C.; Richer, J. S.

2013-07-01

Large scale, high resolution spectral and continuum imaging maps have revealed, to an unprecedented extent, the characteristics of filamentary structure in star-forming molecular clouds, and their close association with star-forming cores. The filaments are associated with the formation of dense molecular cores where star formation occurs, and recent models highlight the important relationship between filaments and star-forming clusters. Velocity-coherent filaments have been proposed as the parent structures of star forming cores in Taurus. In Serpens, accretion flows along filaments have been proposed as the continuous source of mass for the star forming cluster. An evolutionary scenario for filaments based on velocity dispersion and column density measurements has recently been proposed, which we test with large scale molecular line and dust continuum maps. The JCMT Gould Belt Survey with SCUBA-2 and HARP provides dust continuum observations at 850 and 450 micron, and 12CO/13CO/C18O J=3-2 spectral line mapping of several nearby molecular clouds, covering large angular scales at high resolution. Velocities and linewidths of optically thin species, such as C18O which traces the warm, dense gas associated with star formation, are critical for an estimate of the virial stability of filamentary structures. The data and analyses that we present provide robust statistics over a large range of starless and protostellar evolutionary states. We present the velocity characteristics of dusty filaments in Orion, probing the physics at the boundary of filamentary structure and star formation. Using C18O, we investigate the internal structure of filaments, based on fragmentation and velocity coherence in the molecular line data. Through velocity dispersion measurements, we determine whether the filamentary structures are bound, and compare results between clouds of different star formation characteristics.

Sequence dependent aggregation of peptides and fibril formation

NASA Astrophysics Data System (ADS)

Hung, Nguyen Ba; Le, Duy-Manh; Hoang, Trinh X.

2017-09-01

Deciphering the links between amino acid sequence and amyloid fibril formation is key for understanding protein misfolding diseases. Here we use Monte Carlo simulations to study the aggregation of short peptides in a coarse-grained model with hydrophobic-polar (HP) amino acid sequences and correlated side chain orientations for hydrophobic contacts. A significant heterogeneity is observed in the aggregate structures and in the thermodynamics of aggregation for systems of different HP sequences and different numbers of peptides. Fibril-like ordered aggregates are found for several sequences that contain the common HPH pattern, while other sequences may form helix bundles or disordered aggregates. A wide variation of the aggregation transition temperatures among sequences, even among those of the same hydrophobic fraction, indicates that not all sequences undergo aggregation at a presumable physiological temperature. The transition is found to be the most cooperative for sequences forming fibril-like structures. For a fibril-prone sequence, it is shown that fibril formation follows the nucleation and growth mechanism. Interestingly, a binary mixture of peptides of an aggregation-prone and a non-aggregation-prone sequence shows the association and conversion of the latter to the fibrillar structure. Our study highlights the role of a sequence in selecting fibril-like aggregates and also the impact of a structural template on fibril formation by peptides of unrelated sequences.

The Globular State of the Single-Stranded RNA: Effect of the Secondary Structure Rearrangements

PubMed Central

Grigoryan, Zareh A.; Karapetian, Armen T.

2015-01-01

The mutual influence of the slow rearrangements of secondary structure and fast collapse of the long single-stranded RNA (ssRNA) in approximation of coarse-grained model is studied with analytic calculations. It is assumed that the characteristic time of the secondary structure rearrangement is much longer than that for the formation of the tertiary structure. A nonequilibrium phase transition of the 2nd order has been observed. PMID:26345143

Methicillin Resistant Staphylococcus Aureus Biofilm Formation Over A Separated Flow Region Under Steady And Pulsatile Flow Conditions

NASA Astrophysics Data System (ADS)

Salek, M. Mehdi; Martinuzzi, Robert

2012-02-01

Several researchers have observed that the formation, morphology and susceptibility of bacterial biofilms are affected by the local hydrodynamic condition and, in particular, shear stresses acting on the fluid-biofilm interface. A backwards facing step (BFS) experimental model has been widely utilized as an in vitro model to examine and characterize the effect of flow separation and recirculation zones comparable to those present within various medical devices as well as those observed in vivo. The specific geometry of BFS covers a vide range of flow features observed in physiological or environmental conditions. The hypothesis of this study is that the flow behavior and structures can effectively contribute to the transport and attachment of cells and affecting the morphology of adhered colonies as well as suspended structures (i.e. biofilm streamers). Hence, the formation of the recirculation region occurring within a backward facing step (BFS) under steady and pulsatile conditions as well as three-dimensional flow structures arising close to the side walls are investigated to correlate to biofilms behavior. This hypothesis is investigated using a backward facing step incorporated into a flow cell under steady and pulsatile flow regimes to study the growth of methicillin resistant Staphylococcus aureus (MRSA) UC18 as the study microorganism.

Silk fibroin nanostructured materials for biomedical applications

NASA Astrophysics Data System (ADS)

Mitropoulos, Alexander N.

Nanostructured biopolymers have proven to be promising to develop novel biomedical applications where forming structures at the nanoscale normally occurs by self-assembly. However, synthesizing these structures can also occur by inducing materials to transition into other forms by adding chemical cross-linkers, changing pH, or changing ionic composition. Understanding the generation of nanostructures in fluid environments, such as liquid organic solvents or supercritical fluids, has not been thoroughly examined, particularly those that are based on protein-based block-copolymers. Here, we examine the transformation of reconstituted silk fibroin, which has emerged as a promising biopolymer due to its biocompatibility, biodegradability, and ease of functionalization, into submicron spheres and gel networks which offer applications in tissue engineering and advanced sensors. Two types of gel networks, hydrogels and aerogels, have small pores and large surface areas that are defined by their structure. We design and analyze silk nanoparticle formation using a microfluidic device while offering an application for drug delivery. Additionally, we provide a model and characterize hydrogel formation from micelles to nanoparticles, while investigating cellular response to the hydrogel in an in vitro cell culture model. Lastly, we provide a second model of nanofiber formation during near-critical and supercritical drying and characterize the silk fibroin properties at different drying pressures which, when acting as a stabilizing matrix, shows to improve the activity of entrapped enzymes dried at different pressures. This work has created new nanostructured silk fibroin forms to benefit biomedical applications that could be applied to other fibrous proteins.

Energetics of the formation of Cu-Ag core–shell nanoparticles

DOE PAGES

Chandross, Michael

2014-10-06

Our work presents molecular dynamics and Monte Carlo simulations aimed at developing an understanding of the formation of core–shell Cu-Ag nanoparticles. The effects of surface and interfacial energies were considered and used to form a phenomenological model that calculates the energy gained upon the formation of a core–shell structure from two previously distinct, non-interacting nanoparticles. In most cases, the core–shell structure was found to be energetically favored. Specifically, the difference in energy as a function of the radii of the individual Cu and Ag particles was examined, with the assumption that a core–shell structure forms. In general, it was foundmore » that the energetic gain from forming such a structure increased with increasing size of the initial Ag particle. This result was interpreted as a result of the reduction in surface energy. Moreover, for two separate particles, both Cu and Ag contribute to the surface energy; however, for a core–shell structure, the only contribution to the surface energy is from the Ag shell and the Cu contribution is changed to a Cu–Ag interfacial energy, which is always smaller.« less

Statistical mechanics of soft-boson phase transitions

NASA Technical Reports Server (NTRS)

Gupta, Arun K.; Hill, Christopher T.; Holman, Richard; Kolb, Edward W.

1991-01-01

The existence of structure on large (100 Mpc) scales, and limits to anisotropies in the cosmic microwave background radiation (CMBR), have imperiled models of structure formation based solely upon the standard cold dark matter scenario. Novel scenarios, which may be compatible with large scale structure and small CMBR anisotropies, invoke nonlinear fluctuations in the density appearing after recombination, accomplished via the use of late time phase transitions involving ultralow mass scalar bosons. Herein, the statistical mechanics are studied of such phase transitions in several models involving naturally ultralow mass pseudo-Nambu-Goldstone bosons (pNGB's). These models can exhibit several interesting effects at high temperature, which is believed to be the most general possibilities for pNGB's.

Search extension transforms Wiki into a relational system: a case for flavonoid metabolite database.

PubMed

Arita, Masanori; Suwa, Kazuhiro

2008-09-17

In computer science, database systems are based on the relational model founded by Edgar Codd in 1970. On the other hand, in the area of biology the word 'database' often refers to loosely formatted, very large text files. Although such bio-databases may describe conflicts or ambiguities (e.g. a protein pair do and do not interact, or unknown parameters) in a positive sense, the flexibility of the data format sacrifices a systematic query mechanism equivalent to the widely used SQL. To overcome this disadvantage, we propose embeddable string-search commands on a Wiki-based system and designed a half-formatted database. As proof of principle, a database of flavonoid with 6902 molecular structures from over 1687 plant species was implemented on MediaWiki, the background system of Wikipedia. Registered users can describe any information in an arbitrary format. Structured part is subject to text-string searches to realize relational operations. The system was written in PHP language as the extension of MediaWiki. All modifications are open-source and publicly available. This scheme benefits from both the free-formatted Wiki style and the concise and structured relational-database style. MediaWiki supports multi-user environments for document management, and the cost for database maintenance is alleviated.

Search extension transforms Wiki into a relational system: A case for flavonoid metabolite database

PubMed Central

Arita, Masanori; Suwa, Kazuhiro

2008-01-01

Background In computer science, database systems are based on the relational model founded by Edgar Codd in 1970. On the other hand, in the area of biology the word 'database' often refers to loosely formatted, very large text files. Although such bio-databases may describe conflicts or ambiguities (e.g. a protein pair do and do not interact, or unknown parameters) in a positive sense, the flexibility of the data format sacrifices a systematic query mechanism equivalent to the widely used SQL. Results To overcome this disadvantage, we propose embeddable string-search commands on a Wiki-based system and designed a half-formatted database. As proof of principle, a database of flavonoid with 6902 molecular structures from over 1687 plant species was implemented on MediaWiki, the background system of Wikipedia. Registered users can describe any information in an arbitrary format. Structured part is subject to text-string searches to realize relational operations. The system was written in PHP language as the extension of MediaWiki. All modifications are open-source and publicly available. Conclusion This scheme benefits from both the free-formatted Wiki style and the concise and structured relational-database style. MediaWiki supports multi-user environments for document management, and the cost for database maintenance is alleviated. PMID:18822113

Structure formation and surface chemistry of ionic liquids on model electrode surfaces—Model studies for the electrode | electrolyte interface in Li-ion batteries

NASA Astrophysics Data System (ADS)

Buchner, Florian; Uhl, Benedikt; Forster-Tonigold, Katrin; Bansmann, Joachim; Groß, Axel; Behm, R. Jürgen

2018-05-01

Ionic liquids (ILs) are considered as attractive electrolyte solvents in modern battery concepts such as Li-ion batteries. Here we present a comprehensive review of the results of previous model studies on the interaction of the battery relevant IL 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([BMP]+[TFSI]-) with a series of structurally and chemically well-defined model electrode surfaces, which are increasingly complex and relevant for battery applications [Ag(111), Au(111), Cu(111), pristine and lithiated highly oriented pyrolytic graphite (HOPG), and rutile TiO2(110)]. Combining surface science techniques such as high resolution scanning tunneling microscopy and X-ray photoelectron spectroscopy for characterizing surface structure and chemical composition in deposited (sub-)monolayer adlayers with dispersion corrected density functional theory based calculations, this work aims at a molecular scale understanding of the fundamental processes at the electrode | electrolyte interface, which are crucial for the development of the so-called solid electrolyte interphase (SEI) layer in batteries. Performed under idealized conditions, in an ultrahigh vacuum environment, these model studies provide detailed insights on the structure formation in the adlayer, the substrate-adsorbate and adsorbate-adsorbate interactions responsible for this, and the tendency for chemically induced decomposition of the IL. To mimic the situation in an electrolyte, we also investigated the interaction of adsorbed IL (sub-)monolayers with coadsorbed lithium. Even at 80 K, postdeposited Li is found to react with the IL, leading to decomposition products such as LiF, Li3N, Li2S, LixSOy, and Li2O. In the absence of a [BMP]+[TFSI]- adlayer, it tends to adsorb, dissolve, or intercalate into the substrate (metals, HOPG) or to react with the substrate (TiO2) above a critical temperature, forming LiOx and Ti3+ species in the latter case. Finally, the formation of stable decomposition products was found to sensitively change the equilibrium between surface Li and Li+ intercalated in the bulk, leading to a deintercalation from lithiated HOPG in the presence of an adsorbed IL adlayer at >230 K. Overall, these results provide detailed insights into the surface chemistry at the solid | electrolyte interface and the initial stages of SEI formation at electrode surfaces in the absence of an applied potential, which is essential for the further improvement of future Li-ion batteries.

Numerical modeling of continental lithospheric weak zone over plume

NASA Astrophysics Data System (ADS)

Perepechko, Y. V.; Sorokin, K. E.

2011-12-01

The work is devoted to the development of magmatic systems in the continental lithosphere over diffluent mantle plumes. The areas of tension originating over them are accompanied by appearance of fault zones, and the formation of permeable channels, which are distributed magmatic melts. The numerical simulation of the dynamics of deformation fields in the lithosphere due to convection currents in the upper mantle, and the formation of weakened zones that extend up to the upper crust and create the necessary conditions for the formation of intermediate magma chambers has been carried out. Thermodynamically consistent non-isothermal model simulates the processes of heat and mass transfer of a wide class of magmatic systems, as well as the process of strain localization in the lithosphere and their influence on the formation of high permeability zones in the lower crust. The substance of the lithosphere is a rheologic heterophase medium, which is described by a two-velocity hydrodynamics. This makes it possible to take into account the process of penetration of the melt from the asthenosphere into the weakened zone. The energy dissipation occurs mainly due to interfacial friction and inelastic relaxation of shear stresses. The results of calculation reveal a nonlinear process of the formation of porous channels and demonstrate the diversity of emerging dissipative structures which are determined by properties of both heterogeneous lithosphere and overlying crust. Mutual effect of a permeable channel and the corresponding filtration process of the melt on the mantle convection and the dynamics of the asthenosphere have been studied. The formation of dissipative structures in heterogeneous lithosphere above mantle plumes occurs in accordance with the following scenario: initially, the elastic behavior of heterophase lithosphere leads to the formation of the narrow weakened zone, though sufficiently extensive, with higher porosity. Further, the increase in the width of the weakened area with a small decrease in porosity occurs due to the increase of inelastic stresses. The longitudinal scale of the structure remain unchanged. The evolution of intraplate magmatic systems associated with weakened zones is accompanied by the formation of intermediate intracrustal magma chambers. This work was financially supported by the project #24.1.2, the program of RAS #24.

A crystal plasticity model for slip in hexagonal close packed metals based on discrete dislocation simulations

NASA Astrophysics Data System (ADS)

Messner, Mark C.; Rhee, Moono; Arsenlis, Athanasios; Barton, Nathan R.

2017-06-01

This work develops a method for calibrating a crystal plasticity model to the results of discrete dislocation (DD) simulations. The crystal model explicitly represents junction formation and annihilation mechanisms and applies these mechanisms to describe hardening in hexagonal close packed metals. The model treats these dislocation mechanisms separately from elastic interactions among populations of dislocations, which the model represents through a conventional strength-interaction matrix. This split between elastic interactions and junction formation mechanisms more accurately reproduces the DD data and results in a multi-scale model that better represents the lower scale physics. The fitting procedure employs concepts of machine learning—feature selection by regularized regression and cross-validation—to develop a robust, physically accurate crystal model. The work also presents a method for ensuring the final, calibrated crystal model respects the physical symmetries of the crystal system. Calibrating the crystal model requires fitting two linear operators: one describing elastic dislocation interactions and another describing junction formation and annihilation dislocation reactions. The structure of these operators in the final, calibrated model reflect the crystal symmetry and slip system geometry of the DD simulations.

How Staphylococcus aureus biofilms develop their characteristic structure

PubMed Central

Periasamy, Saravanan; Joo, Hwang-Soo; Duong, Anthony C.; Bach, Thanh-Huy L.; Tan, Vee Y.; Chatterjee, Som S.; Cheung, Gordon Y. C.; Otto, Michael

2012-01-01

Biofilms cause significant problems in the environment and during the treatment of infections. However, the molecular mechanisms underlying biofilm formation are poorly understood. There is a particular lack of knowledge about biofilm maturation processes, such as biofilm structuring and detachment, which are deemed crucial for the maintenance of biofilm viability and the dissemination of cells from a biofilm. Here, we identify the phenol-soluble modulin (PSM) surfactant peptides as key biofilm structuring factors in the premier biofilm-forming pathogen Staphylococcus aureus. We provide evidence that all known PSM classes participate in structuring and detachment processes. Specifically, absence of PSMs in isogenic S. aureus psm deletion mutants led to strongly impaired formation of biofilm channels, abolishment of the characteristic waves of biofilm detachment and regrowth, and loss of control of biofilm expansion. In contrast, induced expression of psm loci in preformed biofilms promoted those processes. Furthermore, PSMs facilitated dissemination from an infected catheter in a mouse model of biofilm-associated infection. Moreover, formation of the biofilm structure was linked to strongly variable, quorum sensing-controlled PSM expression in biofilm microenvironments, whereas overall PSM production remained constant to ascertain biofilm homeostasis. Our study describes a mechanism of biofilm structuring in molecular detail, and the general principle (i.e., quorum-sensing controlled expression of surfactants) seems to be conserved in several bacteria, despite the divergence of the respective biofilm-structuring surfactants. These findings provide a deeper understanding of biofilm development processes, which represents an important basis for strategies to interfere with biofilm formation in the environment and human disease. PMID:22232686

Self-Channelling of a Short Laser Pulse at Relativistic Intensity in Near Critical Underdense Plasma

NASA Astrophysics Data System (ADS)

Willi, O.; Borghesi, M.; MacKinnon, A. J.; Barringer, L.; Gaillard, R.; Meyer, C.; Gizzi, L.; Pukhov, A.; Meyer-Ter-Vehn, J.

1996-11-01

Self channelling of a picosecond pulse at relativistic intensities has been observed in near critical underdense plasmas. The plasma was preformed by laser heating of a thin film. The interaction pulse (1-3 ps duration, 1.054 μm) was focused onto the plasma at irradiances above 5 × 10^18 W/cm^2. Self-channelling of the pulse was detected via second harmonic and optical probe measurements. Intense, localised 2ω emission suggests the formation of channel structures of less than 5 μm in diameter, extending for several Rayleigh lengths. The temporal evolution of the electron density profile across the channel was measured via interferometry with picosecond temporal resolution. PIC code simulations, performed for the conditions of the experiment, predict the formation of similar channel structures. In this model, in addition to relativistic and ponderomotive self-focusing mechanisms, pinching by large self-generated magnetic fields also contributes to the single channel formation. Measurements of magnetic fields were also performed that seem to be consistent with the computational model.

Investigation of Polar Stratospheric Cloud Solid Particle Formation Mechanisms Using ILAS and AVHRR Observations in the Arctic

NASA Technical Reports Server (NTRS)

Irie, H.; Pagan, K. L.; Tabazadeh, A.; Legg, M. J.; Sugita, T.

2004-01-01

Satellite observations of denitrification and ice clouds in the Arctic lower stratosphere in February 1997 are used with Lagrangian microphysical box model calculations to evaluate nucleation mechanisms of solid polar stratospheric cloud (PSC) particles. The occurrences of ice clouds are not correlated in time and space with the locations of back trajectories of denitrified air masses, indicating that ice particle surfaces are not always a prerequisite for the formation of solid PSCs that lead to denitrification. In contrast, the model calculations incorporating a pseudoheterogeneous freezing process occurring at the vapor-liquid interface can quantitatively explain most of the observed denitrification when the nucleation activation free energy for nitric acid dihydrate formation is raised by only approx.10% relative to the current published values. Once nucleated, the conversion of nitric acid dihydrate to the stable trihydrate phase brings the computed levels of denitrification closer to the measurements. INDEX TERMS: 0305 Atmospheric Composition and Structure: Aerosols and particles (0345, 4801); 0320 Atmospheric Composition and SblctureC: loud physics and chemistry; 0340 Atmospheric Composition and Structure: Middle atmosphere-composition and chemistry

Detection of superlattice domain formation in ternary lipid mixtures using fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Mutlu, Burcin; Lopez, Stephanie; Vaughn, Mark; Huang, Juyang; Cheng, K.

2011-10-01

Multicomponent lipid bilayers represent an important model system for studying the structures and functions of cell membranes. At present, the lateral organization of lipid components, particularly the formation of regular distribution, in lipid membranes containing charged lipid, e.g., phosphatidylserine, is not clear. Using a ternary phosphatidylcholine/phosphatidylserine/cholesterol lipid bilayer system, the presence of ordered domain formation was examined by measuring the fluorescence anisotropy of the embedded fluorescent probe, 22-(N-(7-nitrobenz-2-oxa-1,3-diazol- 4-yl)amino)-23,24-bisnor-5-cholen-3β- ol (NBD-CHOL), with structure similar to that of a cholesterol, as a function of phospatidylserine composition. The plot of the anisotropy vs. phosphatidylserine revealed abrupt changes at certain critical compositions of phosphatidylserine. Some of these critical compositions agree favorably with those predicted by the headgroup superlattice model suggesting that the charged phosphatidylserine lipid molecules adopt a superlattice-like distribution in the lipid bilayer at some predicted compositions. The ordered distribution of charged lipids may play an important role in the regulation of the composition of the biological membranes.

Laser induced periodic surface structure formation in germanium by strong field mid IR laser solid interaction at oblique incidence.

PubMed

Austin, Drake R; Kafka, Kyle R P; Trendafilov, Simeon; Shvets, Gennady; Li, Hui; Yi, Allen Y; Szafruga, Urszula B; Wang, Zhou; Lai, Yu Hang; Blaga, Cosmin I; DiMauro, Louis F; Chowdhury, Enam A

2015-07-27

Laser induced periodic surface structures (LIPSS or ripples) were generated on single crystal germanium after irradiation with multiple 3 µm femtosecond laser pulses at a 45° angle of incidence. High and low spatial frequency LIPSS (HSFL and LSFL, respectively) were observed for both s- and p-polarized light. The measured LSFL period for p-polarized light was consistent with the currently established LIPSS origination model of coupling between surface plasmon polaritons (SPP) and the incident laser pulses. A vector model of SPP coupling is introduced to explain the formation of s-polarized LSFL away from the center of the damage spot. Additionally, a new method is proposed to determine the SPP propagation length from the decay in ripple depth. This is used along with the measured LSFL period to estimate the average electron density and Drude collision time of the laser-excited surface. Finally, full-wave electromagnetic simulations are used to corroborate these results while simultaneously offering insight into the nature of LSFL formation.

In silico biology of bone modelling and remodelling: adaptation.

PubMed

Gerhard, Friederike A; Webster, Duncan J; van Lenthe, G Harry; Müller, Ralph

2009-05-28

Modelling and remodelling are the processes by which bone adapts its shape and internal structure to external influences. However, the cellular mechanisms triggering osteoclastic resorption and osteoblastic formation are still unknown. In order to investigate current biological theories, in silico models can be applied. In the past, most of these models were based on the continuum assumption, but some questions related to bone adaptation can be addressed better by models incorporating the trabecular microstructure. In this paper, existing simulation models are reviewed and one of the microstructural models is extended to test the hypothesis that bone adaptation can be simulated without particular knowledge of the local strain distribution in the bone. Validation using an experimental murine loading model showed that this is possible. Furthermore, the experimental model revealed that bone formation cannot be attributed only to an increase in trabecular thickness but also to structural reorganization including the growth of new trabeculae. How these new trabeculae arise is still an unresolved issue and might be better addressed by incorporating other levels of hierarchy, especially the cellular level. The cellular level sheds light on the activity and interplay between the different cell types, leading to the effective change in the whole bone. For this reason, hierarchical multi-scale simulations might help in the future to better understand the biomathematical laws behind bone adaptation.

Dyadic, Triadic, and Group Models of Peer Supervision/Consultation: What Are Their Components, and Is There Evidence of Their Effectiveness?

ERIC Educational Resources Information Center

Borders, L. DiAnne

2012-01-01

Models that meet the Psychology Board of Australia's definition of peer consultation include dyadic, triadic, and group formats. Components of these models (e.g., goals, theoretical basis, role of leader, members' roles, structure, and steps in procedure, stages in group development) are presented, and evidence of their effectiveness is reviewed.…

Desiccation of a Sessile Drop of Blood: Cracks Formation and Delamination

NASA Astrophysics Data System (ADS)

Sobac, Benjamin; Brutin, David

2011-11-01

The evaporation of drops of biological fluids has been studied since few years du to several applications in medical fields such as medical tests, drug screening, biostabilization... The evaporation of a drop of whole blood leads to the formation of final typical pattern of cracks. Flow motion, adhesion, gelation and fracturation all occur during the evaporation of this complex matter. During the drying, a sol-gel transition develops. The drying kinetics is explained by a simple model of evaporation taking account of the evolution of the gelation front. The system solidifies and when stresses are too important, cracks nucleate. The cracks formation and the structure of the crack pattern are investigated. The initial crack spacing is found in good agreement with the implementation in open geometry of the model of cracks formation induced by evaporation proposed by Allain and Limat. Finally, the drop is still drying after the end of the formation of cracks which leads, like in the situation of colloid suspensions, to the observation of a delamination phenomenon.

Numerical Modeling of Shatter Cones Development in Impact Craters

NASA Technical Reports Server (NTRS)

Baratoux, D.; Melosh, H. J.

2003-01-01

Shatter cones are the characteristic forms of rock fractures in impact structures. They have been used for decades as unequivocal fingerprints of meteoritic impacts on Earth. The abundant data about shapes, apical angles, sizes and distributions of shatter cones for many terrestrial impact structures should provide insights for the determination of impact conditions and characteristics of shock waves produced by high-velocity projectiles in geologic media. However, previously proposed models for the formation of shatter cones do not agree with observations. For example, the widely accepted Johnson-Talbot mechanism requires that the longitudinal stress drops to zero between the arrival of the elastic precursor and the main plastic wave. Unfortunately, observations do not support such a drop. A model has been also proposed to explain the striated features on the surface of shatter cones but can not invoked for their conical shape. The mechanism by which shatter cones form thus remains enigmatic to date. In this paper we present a new model for the formation of shatter cones. Our model has been tested by means of numerical simulations using the hydrocodes SALE 2D enhanced with the Grady-Kipp-Melosh fragmentation model.

Performance characteristics of a visual-search human-model observer with sparse PET image data

NASA Astrophysics Data System (ADS)

Gifford, Howard C.

2012-02-01

As predictors of human performance in detection-localization tasks, statistical model observers can have problems with tasks that are primarily limited by target contrast or structural noise. Model observers with a visual-search (VS) framework may provide a more reliable alternative. This framework provides for an initial holistic search that identifies suspicious locations for analysis by a statistical observer. A basic VS observer for emission tomography focuses on hot "blobs" in an image and uses a channelized nonprewhitening (CNPW) observer for analysis. In [1], we investigated this model for a contrast-limited task with SPECT images; herein, a statisticalnoise limited task involving PET images is considered. An LROC study used 2D image slices with liver, lung and soft-tissue tumors. Human and model observers read the images in coronal, sagittal and transverse display formats. The study thus measured the detectability of tumors in a given organ as a function of display format. The model observers were applied under several task variants that tested their response to structural noise both at the organ boundaries alone and over the organs as a whole. As measured by correlation with the human data, the VS observer outperformed the CNPW scanning observer.

Geo3DML: A standard-based exchange format for 3D geological models

NASA Astrophysics Data System (ADS)

Wang, Zhangang; Qu, Honggang; Wu, Zixing; Wang, Xianghong

2018-01-01

A geological model (geomodel) in three-dimensional (3D) space is a digital representation of the Earth's subsurface, recognized by geologists and stored in resultant geological data (geodata). The increasing demand for data management and interoperable applications of geomodelscan be addressed by developing standard-based exchange formats for the representation of not only a single geological object, but also holistic geomodels. However, current standards such as GeoSciML cannot incorporate all the geomodel-related information. This paper presents Geo3DML for the exchange of 3D geomodels based on the existing Open Geospatial Consortium (OGC) standards. Geo3DML is based on a unified and formal representation of structural models, attribute models and hierarchical structures of interpreted resultant geodata in different dimensional views, including drills, cross-sections/geomaps and 3D models, which is compatible with the conceptual model of GeoSciML. Geo3DML aims to encode all geomodel-related information integrally in one framework, including the semantic and geometric information of geoobjects and their relationships, as well as visual information. At present, Geo3DML and some supporting tools have been released as a data-exchange standard by the China Geological Survey (CGS).

Architecture of Columnar Nacre, and Implications for Its Formation Mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metzler, Rebecca A.; Olabisi, Ronke M.; Coppersmith, Susan N.

2007-06-29

We analyze the structure of Haliotis rufescens nacre, or mother-of-pearl, using synchrotron spectromicroscopy and x-ray absorption near-edge structure spectroscopy. We observe imaging contrast between adjacent individual nacre tablets, arising because different tablets have different crystal orientations with respect to the radiation's polarization vector. Comparing previous data and our new data with models for columnar nacre growth, we find the data are most consistent with a model in which nacre tablets are nucleated by randomly distributed sites in the organic matrix layers.

The Grain Structure of Castings: Some Aspects of Modelling

NASA Technical Reports Server (NTRS)

Hellawell, A.

1995-01-01

The efficacy of the modelling of the solidification of castings is typically tested against observed cooling curves and the final grain structures and sizes. Without thermo solutal convection, equiaxed grain formation is promoted by introduction of heterogeneous substrates into the melt, as grain refiners. With efficient thermo solutal convection, dendrite fragments from the mushy zone can act as an intrinsic source of equiaxed grains and resort to grain refining additions is unnecessary. The mechanisms of dendrite fragmentation and transport of these fragments are briefly considered.

Dynamic analysis using superelements for a large helicopter model

NASA Technical Reports Server (NTRS)

Patel, M. P.; Shah, L. C.

1978-01-01

Using superelements (substructures), modal and frequency response analysis was performed for a large model of the Advanced Attack Helicopter developed for the U.S. Army. Whiffletree concept was employed so that the residual structure along with the various superelements could be represented as beam-like structures for economical and accurate dynamic analysis. A very large DMAP alter to the rigid format was developed so that the modal analysis, the frequency response, and the strain energy in each component could be computed in the same run.

Obesity-related changes in bone structural and material properties in hyperphagic OLETF rats and protection by voluntary wheel running

USDA-ARS?s Scientific Manuscript database

We conducted a study to examine how the development of obesity and the associated insulin resistance affect bone structural and material properties, and bone formation and resorption markers in the Otsuka Long-Evans Tokushima Fatty (OLETF) rat model. This was a 36-week study of sedentary, hyperphag...

A standardized data structure for describing and exchanging data from remeasured growth and yield plots

Treesearch

Michael D. Sweet; John C. Byrne

1990-01-01

Proposes standard data definitions and format to facilitate the sharing of growth and yield permanent plot data for the development, testing, and improvement of tree or stand growth models. The data structure presented provides standards for documenting sampling design, plot location and summary descriptors, measurement dates, treatments, site attributes, and...

High resolution multi-facies realizations of sedimentary reservoir and aquifer analogs

PubMed Central

Bayer, Peter; Comunian, Alessandro; Höyng, Dominik; Mariethoz, Gregoire

2015-01-01

Geological structures are by nature inaccessible to direct observation. This can cause difficulties in applications where a spatially explicit representation of such structures is required, in particular when modelling fluid migration in geological formations. An increasing trend in recent years has been to use analogs to palliate this lack of knowledge, i.e., exploiting the spatial information from sites where the geology is accessible (outcrops, quarry sites) and transferring the observed properties to a study site deemed geologically similar. While this approach is appealing, it is difficult to put in place because of the lack of access to well-documented analog data. In this paper we present comprehensive analog data sets which characterize sedimentary structures from important groundwater hosting formations in Germany and Brazil. Multiple 2-D outcrop faces are described in terms of hydraulic, thermal and chemical properties and interpolated in 3-D using stochastic techniques. These unique data sets can be used by the wider community to implement analog approaches for characterizing reservoir and aquifer formations. PMID:26175910

Slow pyrolysis polygeneration of bamboo (Phyllostachys pubescens): Product yield prediction and biochar formation mechanism.

PubMed

Wang, Huihui; Wang, Xin; Cui, Yanshan; Xue, Zhongcai; Ba, Yuxin

2018-05-11

Slow pyrolysis of bamboo was conducted at 400-600 °C and pyrolysis products were characterized with FTIR, BET, XRD, SEM, EDS and GC to establish a pyrolysis product yield prediction model and biochar formation mechanism. Pyrolysis biochar yield was predicted based on content of cellulose, hemicellulose and lignin in biomass with their carbonization index of 0.20, 0.35 and 0.45. The formation mechanism of porous structure in pyrolysis biochar was established based on its physicochemical property evolution and emission characteristics of pyrolysis gas. The main components (cellulose, hemicellulose and lignin) had different pyrolysis or chemical reaction pathways to biochar. Lignin had higher aromatic structure, which resulted higher biochar yield. It was the main biochar precursor during biomass pyrolysis. Cellulose was likely to improve porous structure of pyrolysis biochar due to its high mass loss percentage. Higher pyrolysis temperatures (600 °C) promoted inter- and intra-molecular condensation reactions and aromaticity in biochar. Copyright © 2018 Elsevier Ltd. All rights reserved.

Assembly Kinetics Determine the Architecture of α-actinin Crosslinked F-actin Networks

PubMed Central

Falzone, Tobias T.; Lenz, Martin; Kovar, David R.; Gardel, Margaret L.

2013-01-01

The actin cytoskeleton is organized into diverse meshworks and bundles that support many aspects of cell physiology. Understanding the self-assembly of these actin-based structures is essential for developing predictive models of cytoskeletal organization. Here we show that the competing kinetics of bundle formation with the onset of dynamic arrest arising from filament entanglements and cross-linking determine the architecture of reconstituted actin networks formed with α-actinin cross-links. Cross-link mediated bundle formation only occurs in dilute solutions of highly mobile actin filaments. As actin polymerization proceeds, filament mobility and bundle formation are arrested concomitantly. By controlling the onset of dynamic arrest, perturbations to actin assembly kinetics dramatically alter the architecture of biochemically identical samples. Thus, the morphology of reconstituted F-actin networks is a kinetically determined structure similar to those formed by physical gels and glasses. These results establish mechanisms controlling the structure and mechanics in diverse semi-flexible biopolymer networks. PMID:22643888

Preliminary Regional Analysis of the Kaguya Lunar Radar Sounder (LRS) Data through Eastern Mare Imbrium

NASA Technical Reports Server (NTRS)

Cooper, B.L.; Antonenko, I.; Yamaguchi, Y.; Osinski, G.; Ono, T.; Ku-mamoto, A.

2009-01-01

The Lunar Radar Sounder (LRS) experiment on board the Kaguya spacecraft is observing the subsurface structure of the Moon, using ground-penetrating radar operating in the frequency range of 5 MHz [1]. Because LRS data provides in-formation about lunar features below the surface, it allows us to improve our understanding of the processes that formed the Moon, and the post-formation changes that have occurred (such as basin formation and volcanism). We look at a swath of preliminary LRS data, that spans from 7 to 72 N, and from 2 to 10 W, passing through the eastern portion of Mare Imbrium (Figure 1). Using software, designed for the mineral exploration industry, we produce a preliminary, coarse 3D model, showing the regional structure beneath the study area. Future research will involve smaller subsets of the data in regions of interest, where finer structures, such as those identified in [2], can be studied.

SL1 revisited: functional analysis of the structure and conformation of HIV-1 genome RNA.

PubMed

Sakuragi, Sayuri; Yokoyama, Masaru; Shioda, Tatsuo; Sato, Hironori; Sakuragi, Jun-Ichi

2016-11-11

The dimer initiation site/dimer linkage sequence (DIS/DLS) region of HIV is located on the 5' end of the viral genome and suggested to form complex secondary/tertiary structures. Within this structure, stem-loop 1 (SL1) is believed to be most important and an essential key to dimerization, since the sequence and predicted secondary structure of SL1 are highly stable and conserved among various virus subtypes. In particular, a six-base palindromic sequence is always present at the hairpin loop of SL1 and the formation of kissing-loop structure at this position between the two strands of genomic RNA is suggested to trigger dimerization. Although the higher-order structure model of SL1 is well accepted and perhaps even undoubted lately, there could be stillroom for consideration to depict the functional SL1 structure while in vivo (in virion or cell). In this study, we performed several analyses to identify the nucleotides and/or basepairing within SL1 which are necessary for HIV-1 genome dimerization, encapsidation, recombination and infectivity. We unexpectedly found that some nucleotides that are believed to contribute the formation of the stem do not impact dimerization or infectivity. On the other hand, we found that one G-C basepair involved in stem formation may serve as an alternative dimer interactive site. We also report on our further investigation of the roles of the palindromic sequences on viral replication. Collectively, we aim to assemble a more-comprehensive functional map of SL1 on the HIV-1 viral life cycle. We discovered several possibilities for a novel structure of SL1 in HIV-1 DLS. The newly proposed structure model suggested that the hairpin loop of SL1 appeared larger, and genome dimerization process might consist of more complicated mechanism than previously understood. Further investigations would be still required to fully understand the genome packaging and dimerization of HIV.

A geometric modeler based on a dual-geometry representation polyhedra and rational b-splines

NASA Technical Reports Server (NTRS)

Klosterman, A. L.

1984-01-01

For speed and data base reasons, solid geometric modeling of large complex practical systems is usually approximated by a polyhedra representation. Precise parametric surface and implicit algebraic modelers are available but it is not yet practical to model the same level of system complexity with these precise modelers. In response to this contrast the GEOMOD geometric modeling system was built so that a polyhedra abstraction of the geometry would be available for interactive modeling without losing the precise definition of the geometry. Part of the reason that polyhedra modelers are effective is that all bounded surfaces can be represented in a single canonical format (i.e., sets of planar polygons). This permits a very simple and compact data structure. Nonuniform rational B-splines are currently the best representation to describe a very large class of geometry precisely with one canonical format. The specific capabilities of the modeler are described.

Drama advertisements: moderating effects of self-relevance on the relations among empathy, information processing, and attitudes.

PubMed

Chebat, Jean-Charles; Vercollier, Sarah Drissi; Gélinas-Chebat, Claire

2003-06-01

The effects of drama versus lecture format in public service advertisements are studied in a 2 (format) x 2 (malaria vs AIDS) factorial design. Two structural equation models are built (one for each level of self-relevance), showing two distinct patterns. In both low and high self-relevant situations, empathy plays a key role. Under low self-relevance conditions, drama enhances information processing through empathy. Under high self-relevant conditions, the advertisement format has neither significant cognitive or empathetic effects. The information processing generated by the highly relevant topic affects viewers' empathy, which in turn affects the attitude the advertisement and the behavioral intent. As predicted by the Elaboration Likelihood Model, the advertisement format enhances the attitudes and information processing mostly under low self-relevant conditions. Under low self-relevant conditions, empathy enhances information processing while under high self-relevance, the converse relation holds.

The vertical structure of convectively-driven cloud microphysics and its dependency on atmospheric conditions: An investigation through observations and modeling

NASA Astrophysics Data System (ADS)

van Diedenhoven, B.; Fridlind, A. M.; Sinclair, K.; Ackerman, A. S.

2016-12-01

It is generally observed that ice crystal sizes decrease as a function of altitude within clouds. This dependency is often explained as resulting from size sorting owing to the greater fall speeds of larger particles, but may also be related to dependence of ice diffusional growth on available water vapor and temperature, or other factors. Furthermore, the vertical variation of ice sizes is expected to be affected by the glaciation temperature of convectively-driven clouds. Realistic modeling of ice formation, growth and sedimentation is crucial to reliably represent vertical structures of ice clouds and cloud evolution in general. In this presentation we use remote sensing observations of glaciation temperature and ice effective radius obtained with airborne instruments to explore how their vertical dependencies vary with atmospheric conditions, such as humidity and wind profiles. Our focus will be on convectively-driven clouds. Subsequently, we test the ability of a quasi-idealized cloud permitting model to reproduce these dependencies of ice formation and size to atmospheric conditions, applying various ice growth and multiplication assumptions. The goal of this study is to identify variables that determine the vertical structure of cold clouds that can be used to evaluate model simulations.

Monomolecular Siloxane Film as a Model of Single Site Catalysts

DOE PAGES

Martynowycz, Michael W.; Hu, Bo; Kuzmenko, Ivan; ...

2016-09-06

Achieving structurally well-defined catalytic species requires a fundamental understanding of surface chemistry. Detailed structural characterization of the catalyst binding sites in situ, such as single site catalysts on silica supports, is technically challenging or even unattainable. Octadecyltrioxysilane (OTOS) monolayers formed from octadecyltrimethoxysilane (OTMS) at the air-liquid interface after hydrolysis and condensation at low pH were chosen as a model system of surface binding sites in silica-supported Zn 2+ catalysts. We characterize the system by grazing incidence X-ray diffraction, X-ray reflectivity (XR), and X-ray fluorescence spectroscopy (XFS). Previous X-ray and infrared surface studies of OTMS/OTOS films at the airliquid interface proposedmore » the formation of polymer OTOS structures. According to our analysis, polymer formation is inconsistent with the X-ray observations and structural properties of siloxanes; it is energetically unfavorable and thus highly unlikely. We suggest an alternative mechanism of hydrolysis/condensation in OTMS leading to the formation of structurally allowed cyclic trimers with the six-membered siloxane rings, which explain well both the X-ray and infrared results. XR and XFS consistently demonstrate that tetrahedral [Zn(NH 3) 4] 2+ ions bind to hydroxyl groups of the film at a stoichiometric ratio of OTOS:Zn ~ 2:1. The high binding affinity of zinc ions to OTOS trimers suggests that the six-membered siloxane rings are binding locations for single site Zn/SiO 2 catalysts. Finally, our results show that OTOS monolayers may serve as a platform for studying silica surface chemistry or hydroxyl-mediated reactions.« less

Vancomycin: ligand recognition, dimerization and super-complex formation.

PubMed

Jia, ZhiGuang; O'Mara, Megan L; Zuegg, Johannes; Cooper, Matthew A; Mark, Alan E

2013-03-01

The antibiotic vancomycin targets lipid II, blocking cell wall synthesis in Gram-positive bacteria. Despite extensive study, questions remain regarding how it recognizes its primary ligand and what is the most biologically relevant form of vancomycin. In this study, molecular dynamics simulation techniques have been used to examine the process of ligand binding and dimerization of vancomycin. Starting from one or more vancomycin monomers in solution, together with different peptide ligands derived from lipid II, the simulations predict the structures of the ligated monomeric and dimeric complexes to within 0.1 nm rmsd of the structures determined experimentally. The simulations reproduce the conformation transitions observed by NMR and suggest that proposed differences between the crystal structure and the solution structure are an artifact of the way the NMR data has been interpreted in terms of a structural model. The spontaneous formation of both back-to-back and face-to-face dimers was observed in the simulations. This has allowed a detailed analysis of the origin of the cooperatively between ligand binding and dimerization and suggests that the formation of face-to-face dimers could be functionally significant. The work also highlights the possible role of structural water in stabilizing the vancomycin ligand complex and its role in the manifestation of vancomycin resistance. © 2013 The Authors Journal compilation © 2013 FEBS.

A Large-Scale Super-Structure at z=0.65 in the UKIDSS Ultra-Deep Survey Field

NASA Astrophysics Data System (ADS)

Galametz, Audrey; Candels Clustering Working Group

2017-07-01

In hierarchical structure formation scenarios, galaxies accrete along high density filaments. Superclusters represent the largest density enhancements in the cosmic web with scales of 100 to 200 Mpc. As they represent the largest components of LSS, they are very powerful tools to constrain cosmological models. Since they also offer a wide range of density, from infalling group to high density cluster core, they are also the perfect laboratory to study the influence of environment on galaxy evolution. I will present a newly discovered large scale structure at z=0.65 in the UKIDSS UDS field. Although statistically predicted, the presence of such structure in UKIDSS, one of the most extensively covered and studied extragalactic field, remains a serendipity. Our follow-up confirmed more than 15 group members including at least three galaxy clusters with M200 10^14Msol . Deep spectroscopy of the quiescent core galaxies reveals that the most massive structure knots are at very different formation stage with a range of red sequence properties. Statistics allow us to map formation age across the structure denser knots and identify where quenching is most probably occurring across the LSS. Spectral diagnostics analysis also reveals an interesting population of transition galaxies we suspect are transforming from star-forming to quiescent galaxies.

Formation of periodic mesoscale structures arranged in a circular symmetry at the silicon surface exposed to radiation of a single femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Romashevskiy, S. A.; Ashitkov, S. I.; Ovchinnikov, A. V.; Kondratenko, P. S.; Agranat, M. B.

2016-06-01

The periodic mesoscale structures arranged in a circular symmetry were found at the silicon surface exposed to radiation of the single femtosecond laser pulse with a Gaussian intensity profile in the ambient air conditions. These peculiar structures have the appearance of the protrusions of ∼10 nm height and of ∼600 nm width (at a FWHM) separately located inside the ablated region with a period of the incident laser wavelength. It was found that their position at the surface corresponds to the specified laser intensity slightly above the ablation threshold. The number of the formed periodic structures varies with the fluence of the incident laser pulse and in our experiments it was found to have changed from one to eleven. We suppose that formation of these mesoscale structures is caused by heating of a microscale volume to the strongly defined temperature. The theoretical model was proposed to explain the obtained data. It assumes that the interference of incident laser radiation with laser-induced surface electromagnetic waves results in generation of periodic distribution of electron temperature. Thus formation of the periodic structures at the specified laser intensity is attributed to periodically modulated absorption of laser energy at a focal laser spot.

Finite Element Model for Nonaxisymmetric Structure with Rate Dependent Yield Conditions.

DTIC Science & Technology

1984-02-01

34 "Y" EL SIGMAR SIGMAZ SIGKAC SIGMARZ SIQGiAZC" I ’ SIGMACR SIGMAN SIGMAS SIGMAT SIGMANS’ 2 " SIGMATNP/n EPSR EPSZ EPSC EPSRZ 3 "EPSZC EPSCR EPSN...CONTINUE 2000 FORMAT( 129H1 EL R Z SIGMAR SIGMAZ SIGMAC SIGMA 1RZ SIGMAZC SIGMACR SIGtIAN SIGMAS SIGMAT SIGMANS SIGtIAST 2 SIGtIATN) 2001 FORMAT(1HO,15,1X

Emission current formation in plasma electron emitters

NASA Astrophysics Data System (ADS)

Gruzdev, V. A.; Zalesski, V. G.

2010-12-01

A model of the plasma electron emitter is considered, in which the current redistribution over electrodes of the emitter gas-discharge structure and weak electric field formation in plasma are taken into account as functions of the emission current. The calculated and experimental dependences of the switching parameters, extraction efficiency, and strength of the electric field in plasma on the accelerating voltage and geometrical sizes of the emission channel are presented.

Various Stone-Wales defects in phagraphene

NASA Astrophysics Data System (ADS)

Openov, L. A.; Podlivaev, A. I.

2016-08-01

Various Stone-Wales defects in phagraphene, which is a graphene allotrope, predicted recently are studied in terms of the nonorthogonal tight-binding model. The energies of the defect formation and the heights of energy barriers preventing the formation and annealing of the defects are found. Corresponding frequency factors in the Arrhenius formula are calculated. The evolution of the defect structure is studied in the real-time mode using the molecular dynamics method.

Pattern Formation in Keller-Segel Chemotaxis Models with Logistic Growth

NASA Astrophysics Data System (ADS)

Jin, Ling; Wang, Qi; Zhang, Zengyan

In this paper, we investigate pattern formation in Keller-Segel chemotaxis models over a multidimensional bounded domain subject to homogeneous Neumann boundary conditions. It is shown that the positive homogeneous steady state loses its stability as chemoattraction rate χ increases. Then using Crandall-Rabinowitz local theory with χ being the bifurcation parameter, we obtain the existence of nonhomogeneous steady states of the system which bifurcate from this homogeneous steady state. Stability of the bifurcating solutions is also established through rigorous and detailed calculations. Our results provide a selection mechanism of stable wavemode which states that the only stable bifurcation branch must have a wavemode number that minimizes the bifurcation value. Finally, we perform extensive numerical simulations on the formation of stable steady states with striking structures such as boundary spikes, interior spikes, stripes, etc. These nontrivial patterns can model cellular aggregation that develop through chemotactic movements in biological systems.

From Patterns to Function in Living Systems: Dryland Ecosystems as a Case Study

NASA Astrophysics Data System (ADS)

Meron, Ehud

2018-03-01

Spatial patterns are ubiquitous in animate matter. Besides their intricate structure and beauty they generally play functional roles. The capacity of living systems to remain functional in changing environments is a question of utmost importance, but its intimate relationship to pattern formation is largely unexplored. Here, we address this relationship using dryland vegetation as a case study. Following a brief introduction to pattern-formation theory, we describe a mathematical model that captures several mechanisms of vegetation pattern formation and discuss ecological contexts that showcase different mechanisms. Using this model, we unravel the different vegetation patterns that keep dryland ecosystems viable along the rainfall gradient, identify multistability ranges where fronts separating domains of alternative stable states exist, and highlight the roles of front dynamics in mitigating or reversing desertification. The utility of satellite images in testing model predictions is discussed. An outlook on outstanding open problems concludes this paper.

DTFM Modeling and Analysis Method for Gossamer Structures

NASA Technical Reports Server (NTRS)

Fang, Hou-Fei; Lou, Michael; Broduer, Steve (Technical Monitor)

2001-01-01

Gossamer systems are mostly composed of support structures formed by highly flexible, long tubular elements and pre-tensioned thin-film membranes. These systems offer order-of-magnitude reductions in mass and launch volume and will revolutionize the architecture and design of space flight systems that require large in-orbit configurations and apertures. A great interest has been generated in recent years to fly gossamer systems on near-term and future space missions. Modeling and analysis requirements for gossamer structures are unique. Simulation of in-space performance issues of gossamer structures, such as inflation deployment of flexible booms, formation and effects of wrinkle in tensioned membranes, synthesis of tubular and membrane elements into a complete structural system, usually cannot be accomplished by using the general-purpose finite-element structural analysis codes. This has led to the need of structural modeling and analysis capabilities specifically suitable for gossamer structures. The Distributed Transfer Function Method (DTFM) can potentially meet this urgent need. Additional information is contained in the original extended abstract.

Optimized structure and thermochemical properties of flavonoids determined by the CHIH(medium) DFT model chemistry versus experimental techniques

NASA Astrophysics Data System (ADS)

Mendoza-Wilson, Ana María.; Lardizabal-Gutiérrez, Daniel; Torres-Moye, Enrique; Fuentes-Cobas, Luis; Balandrán-Quintana, René R.; Camacho-Dávila, Alejandro; Quintero-Ramos, Armando; Glossman-Mitnik, Daniel

2007-12-01

The purpose of this work was to evaluate the accuracy of the CHIH(medium)-DFT model chemistry (PBEg/CBSB2 ∗∗//PBEg/CBSB4) in the determination of the optimized structure and thermochemical properties of heterocyclic systems of medium size such as flavonoids, wherefore were selected three of the most abundant flavonoids in vegetable tissues, and which posses the higher antioxidant activity: quercetin, (+)-catechin and cyanidin. As reference systems were employed three cyclic compounds: phenol, catechol and resorcinol. The thermochemical properties evaluated were enthalpy of formation, bond dissociation enthalpy (BDE) and ionization potential (IP), following the scheme of isodesmic reactions. The theoretical results were compared with experimental data generated by X-ray diffraction and calorimetric techniques realized in part by us, whereas other data were taken from the literature. The results obtained in this work reveal that the CHIH(medium)-DFT model chemistry represents an accurate computational tool to calculate structural and thermochemical properties in the studied flavonoid and reference compounds. The average absolute deviation of enthalpy of formation for reference compounds was 3.0 kcal/mol, 2.64 kcal/mol for BDE, and 2.97 kcal/mol for IP.

Cooperation induces other cooperation: Fruiting bodies promote the evolution of macrocysts in Dictyostelium discoideum.

PubMed

Shibasaki, Shota; Shirokawa, Yuka; Shimada, Masakazu

2017-05-21

Biological studies of the evolution of cooperation are challenging because this process is vulnerable to cheating. Many mechanisms, including kin discrimination, spatial structure, or by-products of self-interested behaviors, can explain this evolution. Here we propose that the evolution of cooperation can be induced by other cooperation. To test this idea, we used a model organism Dictyostelium discoideum because it exhibits two cooperative dormant phases, the fruiting body and the macrocyst. In both phases, the same chemoattractant, cyclic AMP (cAMP), is used to collect cells. This common feature led us to hypothesize that the evolution of macrocyst formation would be induced by coexistence with fruiting bodies. Before forming a mathematical model, we confirmed that macrocysts coexisted with fruiting bodies, at least under laboratory conditions. Next, we analyzed our evolutionary game theory-based model to investigate whether coexistence with fruiting bodies would stabilize macrocyst formation. The model suggests that macrocyst formation represents an evolutionarily stable strategy and a global invader strategy under this coexistence, but is unstable if the model ignores the fruiting body formation. This result indicates that the evolution of macrocyst formation and maintenance is attributable to coexistence with fruiting bodies. Therefore, macrocyst evolution can be considered as an example of evolution of cooperation induced by other cooperation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Structure formation in organic thin films observed in real time by energy dispersive near-edge x-ray absorption fine-structure spectroscopy

NASA Astrophysics Data System (ADS)

Scholz, M.; Sauer, C.; Wiessner, M.; Nguyen, N.; Schöll, A.; Reinert, F.

2013-08-01

We study the structure formation of 1,4,5,8-naphthalene-tetracarboxylicacid-dianhydride (NTCDA) multilayer films on Ag(111) surfaces by energy dispersive near-edge x-ray absorption fine-structure spectroscopy (NEXAFS) and photoelectron spectroscopy. The time resolution of seconds of the method allows us to identify several sub-processes, which occur during the post-growth three-dimensional structural ordering, as well as their characteristic time scales. After deposition at low temperature the NTCDA molecules are preferentially flat lying and the films exhibit no long-range order. Upon annealing the molecules flip into an upright orientation followed by an aggregation in a transient phase which exists for several minutes. Finally, three-dimensional islands are established with bulk-crystalline structure involving substantial mass transport on the surface and morphological roughening. By applying the Kolmogorov-Johnson-Mehl-Avrami model the activation energies of the temperature-driven sub-processes can be derived from the time evolution of the NEXAFS signal.

Formation of periodic surface structures on dielectrics after irradiation with laser beams of spatially variant polarisation: a comparative study

NASA Astrophysics Data System (ADS)

Papadopoulos, Antonis; Skoulas, Evangelos; Tsibidis, George D.; Stratakis, Emmanuel

2018-02-01

A comparative study is performed to explore the periodic structure formation upon intense femtosecond-pulsed irradiation of dielectrics with radially and azimuthally polarised beams. Laser conditions have been selected appropriately to produce excited carriers with densities below the optical breakdown threshold in order to highlight the role of phase transitions in surface modification mechanisms. The frequency of the laser-induced structures is calculated based on a theoretical model that comprises estimation of electron density excitation, heat transfer, relaxation processes, and hydrodynamics-related mass transport. The influence of the laser wavelength in the periodicity of the structures is also unveiled. The decreased energy absorption for azimuthally polarised beams yields periodic structures with smaller frequencies which are more pronounced as the number of laser pulses applied to the irradiation spot increases. Similar results are obtained for laser pulses of larger photon energy and higher fluences. All induced periodic structures are oriented parallel to the laser beam polarisation.

The Formation of Shell Galaxies Similar to NGC 7600 in the Cold Dark Matter Cosmogony

NASA Astrophysics Data System (ADS)

Cooper, Andrew P.; Martínez-Delgado, David; Helly, John; Frenk, Carlos; Cole, Shaun; Crawford, Ken; Zibetti, Stefano; Carballo-Bello, Julio A.; GaBany, R. Jay

2011-12-01

We present new deep observations of "shell" structures in the halo of the nearby elliptical galaxy NGC 7600, alongside a movie of galaxy formation in a cold dark matter (CDM) universe. The movie, based on an ab initio cosmological simulation, shows how continuous accretion of clumps of dark matter and stars creates a swath of diffuse circumgalactic structures. The disruption of a massive clump on a near-radial orbit creates a complex system of transient concentric shells which bare a striking resemblance to those of NGC 7600. With the aid of the simulation we interpret NGC 7600 in the context of the CDM model.

Cavitation and Its Discontents: Opportunities for Resolving Current Controversies1[C

PubMed Central

Rockwell, Fulton E.; Wheeler, James K.; Holbrook, N. Michele

2014-01-01

Cavitation has long been recognized as a key constraint on the structure and functional integrity of the xylem. Yet, recent results call into question how well we understand cavitation in plants. Here, we consider embolism formation in angiosperms at two scales. The first focuses on how air-seeding occurs at the level of pit membranes, raising the question of whether capillary failure is an appropriate physical model. The second addresses methodological uncertainties that affect our ability to infer the formation of embolism and its reversal in plant stems. Overall, our goal is to open up fresh perspectives on the structure-function relationships of xylem. PMID:24501002

Fundamental Principles of Network Formation among Preschool Children1

PubMed Central

Schaefer, David R.; Light, John M.; Fabes, Richard A.; Hanish, Laura D.; Martin, Carol Lynn

2009-01-01

The goal of this research was to investigate the origins of social networks by examining the formation of children’s peer relationships in 11 preschool classes throughout the school year. We investigated whether several fundamental processes of relationship formation were evident at this age, including reciprocity, popularity, and triadic closure effects. We expected these mechanisms to change in importance over time as the network crystallizes, allowing more complex structures to evolve from simpler ones in a process we refer to as structural cascading. We analyzed intensive longitudinal observational data of children’s interactions using the SIENA actor-based model. We found evidence that reciprocity, popularity, and triadic closure all shaped the formation of preschool children’s networks. The influence of reciprocity remained consistent, whereas popularity and triadic closure became increasingly important over the course of the school year. Interactions between age and endogenous network effects were nonsignificant, suggesting that these network formation processes were not moderated by age in this sample of young children. We discuss the implications of our longitudinal network approach and findings for the study of early network developmental processes. PMID:20161606

Children's Models of the Ozone Layer and Ozone Depletion.

ERIC Educational Resources Information Center

Christidou, Vasilia; Koulaidis, Vasilis

1996-01-01

The views of 40 primary students on ozone and its depletion were recorded through individual, semi-structured interviews. The data analysis resulted in the formation of a limited number of models concerning the distribution and role of ozone in the atmosphere, the depletion process, and the consequences of ozone depletion. Identifies five target…

3D image reconstruction algorithms for cryo-electron-microscopy images of virus particles

NASA Astrophysics Data System (ADS)

Doerschuk, Peter C.; Johnson, John E.

2000-11-01

A statistical model for the object and the complete image formation process in cryo electron microscopy of viruses is presented. Using this model, maximum likelihood reconstructions of the 3D structure of viruses are computed using the expectation maximization algorithm and an example based on Cowpea mosaic virus is provided.

A Model for Teaching Rational Behavior Therapy in a Public School Setting.

ERIC Educational Resources Information Center

Patton, Patricia L.

A training model for the use of rational behavior therapy (RBT) with emotionally disturbed adolescents in a school setting is presented, including a structured, didactic format consisting of five basic RBT training techniques. The training sessions, lasting 10 weeks each, are described. Also presented is the organization for the actual classroom…

ModeRNA server: an online tool for modeling RNA 3D structures.

PubMed

Rother, Magdalena; Milanowska, Kaja; Puton, Tomasz; Jeleniewicz, Jaroslaw; Rother, Kristian; Bujnicki, Janusz M

2011-09-01

The diverse functional roles of non-coding RNA molecules are determined by their underlying structure. ModeRNA server is an online tool for RNA 3D structure modeling by the comparative approach, based on a template RNA structure and a user-defined target-template sequence alignment. It offers an option to search for potential templates, given the target sequence. The server also provides tools for analyzing, editing and formatting of RNA structure files. It facilitates the use of the ModeRNA software and offers new options in comparison to the standalone program. ModeRNA server was implemented using the Python language and the Django web framework. It is freely available at http://iimcb.genesilico.pl/modernaserver. iamb@genesilico.pl.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bierlich, Christian; Gustafson, Gösta; Lönnblad, Leif

In models for hadron collisions based on string hadronization, the strings are usually treated as independent, allowing no interaction between the confined colour fields. In studies of nucleus collisions it has been suggested that strings close in space can fuse to form "colour ropes." Such ropes are expected to give more strange particles and baryons, which also has been suggested as a signal for plasma formation. Overlapping strings can also be expected in pp collisions, where usually no phase transition is expected. In particular at the high LHC energies the expected density of strings is quite high. To investigate possiblemore » effects of rope formation, we present a model in which strings are allowed to combine into higher multiplets, giving rise to increased production of baryons and strangeness, or recombine into singlet structures and vanish. Also a crude model for strings recombining into junction structures is considered, again giving rise to increased baryon production. The models are implemented in the DIPSY MC event generator, using PYTHIA8 for hadronization, and comparison to pp minimum bias data, reveals improvement in the description of identified particle spectra.« less