Effects of strong laser fields on hadronic helium atoms

NASA Astrophysics Data System (ADS)

Lee, Han-Chieh; Jiang, Tsin-Fu

2015-12-01

The metastable hadronic helium atoms in microseconds lifetime are available in laboratory, and two-photon spectroscopy was reported recently. This exotic helium atom has an electron in the ground state and a negative hadron rotating around the helium nucleus. We theoretically study the excitation on hadronic helium by femtosecond pulse and elucidate the influence of moleculelike structure and rotation behavior on the photoelectron spectra and high-order harmonic generation. Because of the moleculelike structure, the electronic ground state consists of several angular orbitals. These angular orbitals can enhance photoelectron spectra at high energies, and also influence the harmonic generation spectra considerably. In particular, the harmonic spectra can occur at even harmonic orders because of the transition between these angular orbitals and continuum states. On the other side, the rotation behavior of hadron can induce a frequency shift in the harmonic spectra. The magnitude of the frequency shift depends on the orbiting speed of the hadron, which is considerable because the rotation period is in a few femtoseconds, a time scale that is comparable to that of infrared laser and is feasible in current laser experiments.

Response of plain concrete to a state of biaxial fatigue loading : equipment and technique.

DOT National Transportation Integrated Search

1974-01-01

The fatigue strength of concrete is an important factor in the design of certain structures, particularly those associated with transportation functions. A considerable body of research has been developed on fatigue using specimens subjected to uniax...

Analysis of Interacting Plans as a Guide to the Understanding of Story Structure. Technical Report No. 130.

ERIC Educational Resources Information Center

Bruce, Bertram

A complete analysis of a story's structure must rely on more than a simple grammar of story components; it requires a consideration of the characters' plans as they are stated or implied in the story. Furthermore, these plans are recognized as the characters' beliefs, and beliefs about interactions among plans are crucial determinants of a story's…

Colleges and universities sticking to their guns?

PubMed

Mendez, Jesse Perez; Sabina, Lou; Loffi, Jon

Firearm possession on college and university campuses remains a volatile public policy issue among policymakers, legislators, scholars, and administrators. Given the American federal governmental structure, many states have developed legislative approaches to "carry on campus" policies throughout the years that align with federal law. This study explores the diversity of state approaches and nuances of "carry on campus" throughout recent years and current state legislation under consideration. The implications of "carry on campus" legislation vary on college campuses, depending on applicable state law; however, some general dynamics apply to all.

Critical considerations for the qualitative and quantitative determination of process-induced disorder in crystalline solids.

PubMed

Newman, Ann; Zografi, George

2014-09-01

Solid-state instabilities in crystalline solids arise during processing primarily because a certain level of structural disorder has been introduced into the crystal. Many physical instabilities appear to be associated with the recrystallization of molecules from these disordered regions, while chemical instabilities arise from sufficient molecular mobility to allow solid-state chemical reactivity. In this Commentary we discuss the various forms of structural disorder, processing which can produce disorder, the quantitative analysis of process-induced order, and strategies to limit disorder and its effects. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

The interface of protein structure, protein biophysics, and molecular evolution

PubMed Central

Liberles, David A; Teichmann, Sarah A; Bahar, Ivet; Bastolla, Ugo; Bloom, Jesse; Bornberg-Bauer, Erich; Colwell, Lucy J; de Koning, A P Jason; Dokholyan, Nikolay V; Echave, Julian; Elofsson, Arne; Gerloff, Dietlind L; Goldstein, Richard A; Grahnen, Johan A; Holder, Mark T; Lakner, Clemens; Lartillot, Nicholas; Lovell, Simon C; Naylor, Gavin; Perica, Tina; Pollock, David D; Pupko, Tal; Regan, Lynne; Roger, Andrew; Rubinstein, Nimrod; Shakhnovich, Eugene; Sjölander, Kimmen; Sunyaev, Shamil; Teufel, Ashley I; Thorne, Jeffrey L; Thornton, Joseph W; Weinreich, Daniel M; Whelan, Simon

2012-01-01

Abstract The interface of protein structural biology, protein biophysics, molecular evolution, and molecular population genetics forms the foundations for a mechanistic understanding of many aspects of protein biochemistry. Current efforts in interdisciplinary protein modeling are in their infancy and the state-of-the art of such models is described. Beyond the relationship between amino acid substitution and static protein structure, protein function, and corresponding organismal fitness, other considerations are also discussed. More complex mutational processes such as insertion and deletion and domain rearrangements and even circular permutations should be evaluated. The role of intrinsically disordered proteins is still controversial, but may be increasingly important to consider. Protein geometry and protein dynamics as a deviation from static considerations of protein structure are also important. Protein expression level is known to be a major determinant of evolutionary rate and several considerations including selection at the mRNA level and the role of interaction specificity are discussed. Lastly, the relationship between modeling and needed high-throughput experimental data as well as experimental examination of protein evolution using ancestral sequence resurrection and in vitro biochemistry are presented, towards an aim of ultimately generating better models for biological inference and prediction. PMID:22528593

A static analysis method for barge-impact design of bridges with consideration of dynamic amplification : final report, November 2009.

DOT National Transportation Integrated Search

2009-11-01

Current practice with regard to designing bridge structures to resist impact loads associated with barge collisions relies upon the : use of the American Association of State Highway and Transportation Officials (AASHTO) bridge design specifications....

Ultrafast exciton fine structure relaxation dynamics in lead chalcogenide nanocrystals.

PubMed

Johnson, Justin C; Gerth, Kathrine A; Song, Qing; Murphy, James E; Nozik, Arthur J; Scholes, Gregory D

2008-05-01

The rates of fine structure relaxation in PbS, PbSe, and PbTe nanocrystals were measured on a femtosecond time scale as a function of temperature with no applied magnetic field by cross-polarized transient grating spectroscopy (CPTG) and circularly polarized pump-probe spectroscopy. The relaxation rates among exciton fine structure states follow trends with nanocrystal composition and size that are consistent with the expected influence of material dependent spin-orbit coupling, confinement enhanced electron-hole exchange interaction, and splitting between L valleys that are degenerate in the bulk. The size dependence of the fine structure relaxation rate is considerably different from what is observed for small CdSe nanocrystals, which appears to result from the unique material properties of the highly confined lead chalcogenide quantum dots. Modeling and qualitative considerations lead to conclusions about the fine structure of the lowest exciton absorption band, which has a potentially significant bearing on photophysical processes that make these materials attractive for practical purposes.

Verification of the quantum dimension effects in electricsl condactivity with different topology of laser-induced thin-film structures

NASA Astrophysics Data System (ADS)

Arakelian, S.; Kucherik, A.; Kutrovskaya, S.; Osipov, A.; Istratov, A.; Skryabin, I.

2018-01-01

A clear physical model for the quantum states verification in nanocluster structures with jump/tunneling electroconductivity are under study in both theory and experiment. The accent is made on consideration of low-dimensional structures when the structural phase transitions occur and the tendency to high enhancement electroconductivity obtained. The results give us an opportunity to establish a basis for new physical principles to create the functional elements for the optoelectronics and photonics in hybrid set-up (optics + electrophysics) by the nanocluster technology approach.

Bird strike and electrocutions at power lines, communication towers, and wind turbines: state of the art and state of the science - next steps toward mitigation

Treesearch

Albert M. Manville II

2005-01-01

Migratory birds suffer considerable human-caused mortality from structures built to provide public services and amenities. Three such entities are increasing nationwide: communication towers, power lines, and wind turbines. Communication towers have been growing at an exponential rate over at least the past 6 years. The U.S. Fish and Wildlife Service is especially...

[Buying and distribution of drugs: perceptions of officers of a network of primary health care in the interior of the state of Sao Paulo].

PubMed

Juliani, C M

1995-12-01

The study present analyse the process to buy and distribution of medicaments for the Basic Unit of Health in municipal district of state São Paulo. To achieve some general considerations about the National Politic of Medicaments in Brazil, to emphasize feature relative the its structuration in the Unique System of Health.

System requirements specification for SMART structures mode

NASA Technical Reports Server (NTRS)

1992-01-01

Specified here are the functional and informational requirements for software modules which address the geometric and data modeling needs of the aerospace structural engineer. The modules are to be included as part of the Solid Modeling Aerospace Research Tool (SMART) package developed for the Vehicle Analysis Branch (VAB) at the NASA Langley Research Center (LaRC). The purpose is to precisely state what the SMART Structures modules will do, without consideration of how it will be done. Each requirement is numbered for reference in development and testing.

Unexpected Ground-State Structure and Mechanical Properties of Ir₂Zr Intermetallic Compound.

PubMed

Zhang, Meiguang; Cao, Rui; Zhao, Meijie; Du, Juan; Cheng, Ke

2018-01-10

Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr 12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm -Ir₂Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir₂Zr were manifested by calculations of the electronic structures.

Materials and Methods for Corrosion Control of Reinforced and Prestressed Concrete Structures in New Construction

DOT National Transportation Integrated Search

2000-08-03

Salt-induced reinforcing steel corrosion in concrete bridges has undoubtedly become a considerable economic burden to many State and local transportation agencies. Since the iron in the steel has a natural tendency to revert eventually to its most st...

Simple X-ray diffraction algorithm for direct determination of cotton crystallinity

USDA-ARS?s Scientific Manuscript database

Traditionally, XRD had been used to study the crystalline structure of cotton celluloses. Despite considerable efforts in developing the curve-fitting protocol to evaluate the crystallinity index (CI), in its present state, XRD measurement can only provide a qualitative or semi-quantitative assessme...

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Theoretical studies for the rates and kinetic isotope effects of the excited-state double proton transfer in the 1:1 7-azaindole:H2O complex using variational transition state theory including multidimensional tunneling.

PubMed

Duong, My Phu Thi; Kim, Yongho

2010-03-18

Variational transition state theory calculations including multidimensional tunneling (VTST/MT) for excited-state tautomerization in the 1:1 7-azaindole:H(2)O complex were performed. Electronic structures and energies for reactant, product, transition state, and potential energy curves along the reaction coordinate were computed at the CASSCF(10,9)/6-31G(d,p) level of theory. The potential energies were corrected by second-order multireference perturbation theory to take the dynamic electron correlation into consideration. The final potential energy curves along the reaction coordinate were generated at the MRPT2//CASSCF(10,9)/6-31G(d,p) level. Two protons in the excited-state tautomerization are transferred concertedly, albeit asynchronously. The position of the variational transition state is very different from the conventional transition state, and is highly dependent on isotopic substitution. Rate constants were calculated using VTST/MT, and were on the order of 10(-6) s(-1) at room temperature. The HH/DD kinetic isotope effects are consistent with experimental observations; consideration of both tunneling and variational effects was essential to predict the experimental values correctly.

Considerations for achieving cross-platform point cloud data fusion across different dryland ecosystem structural states

USDA-ARS?s Scientific Manuscript database

Dryland ecosystems undergo long periods of senescence punctuated by rapid growth following seasonal precipitation events. Remote sensing of vegetation dynamics which capture new growth as well as herbivory and disturbance require both high spatial and temporal resolution data acquired by various op...

The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C{sub 60} molecular triad

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

Olguin, Marco; Basurto, Luis; Zope, Rajendra R.

We present a detailed study of charge transfer (CT) excited states for a large number of configurations in a light-harvesting Carotenoid-diaryl-Porphyrin-C{sub 60} (CPC{sub 60}) molecular triad. The chain-like molecular triad undergoes photoinduced charge transfer process exhibiting a large excited state dipole moment, making it suitable for application to molecular-scale opto-electronic devices. An important consideration is that the structural flexibility of the CPC{sub 60} triad impacts its dynamics in solvents. Since experimentally measured dipole moments for the triad of ∼110 D and ∼160 D strongly indicate a range in structural variability in the excited state, studying the effect of structural changesmore » on the CT excited state energetics furthers the understanding of its charge transfer states. We have calculated the variation in the lowest CT excited state energies by performing a scan of possible variation in the structure of the triad. Some of these configurations were generated by incrementally scanning a 360° torsional (dihedral) twist at the C{sub 60}-porhyrin linkage and the porphyrin-carotenoid linkage. Additionally, five different CPC{sub 60} conformations were studied to determine the effect of pi-conjugation and particle-hole Coulombic attraction on the CT excitation energies. Our calculations show that configurational changes in the triad induces a variation of ∼0.6 eV in CT excited state energies in the gas-phase. The corresponding calculated excited state dipoles show a range of 47 D–188 D. The absorption spectra and density of states of these structures show little variation except for the structures where the porphyrin and aryl conjugation is changed.« less

Energy economy in the actomyosin interaction: lessons from simple models.

PubMed

Lehman, Steven L

2010-01-01

The energy economy of the actomyosin interaction in skeletal muscle is both scientifically fascinating and practically important. This chapter demonstrates how simple cross-bridge models have guided research regarding the energy economy of skeletal muscle. Parameter variation on a very simple two-state strain-dependent model shows that early events in the actomyosin interaction strongly influence energy efficiency, and late events determine maximum shortening velocity. Addition of a weakly-bound state preceding force production allows weak coupling of cross-bridge mechanics and ATP turnover, so that a simple three-state model can simulate the velocity-dependence of ATP turnover. Consideration of the limitations of this model leads to a review of recent evidence regarding the relationship between ligand binding states, conformational states, and macromolecular structures of myosin cross-bridges. Investigation of the fine structure of the actomyosin interaction during the working stroke continues to inform fundamental research regarding the energy economy of striated muscle.

Hydrogen aircraft technology

NASA Technical Reports Server (NTRS)

Brewer, G. D.

1991-01-01

A comprehensive evaluation is conducted of the technology development status, economics, commercial feasibility, and infrastructural requirements of LH2-fueled aircraft, with additional consideration of hydrogen production, liquefaction, and cryostorage methods. Attention is given to the effects of LH2 fuel cryotank accommodation on the configurations of prospective commercial transports and military airlifters, SSTs, and HSTs, as well as to the use of the plentiful heatsink capacity of LH2 for innovative propulsion cycles' performance maximization. State-of-the-art materials and structural design principles for integral cryotank implementation are noted, as are airport requirements and safety and environmental considerations.

A taxonomy of state public health preparedness units: an empirical examination of organizational structure.

PubMed

Menachemi, Nir; Yeager, Valerie A; Duncan, W Jack; Katholi, Charles R; Ginter, Peter M

2012-01-01

State public health preparedness units (SPHPUs) were developed in response to federal funding to improve response to disasters: a responsibility that had not traditionally been within the purview of public health. The SPHPUs were created within the existing public health organizational structure, and their placement may have implications for how the unit functions, how communication takes place, and ultimately how well the key responsibilities are performed. This study empirically identifies a taxonomy of similarly structured SPHPUs and examines whether this structure is associated with state geographic, demographic, and threat-vulnerability characteristics. Data representing each SPHPU were extracted from publically available sources, including organizational charts and emergency preparedness plans for 2009. A cross-sectional segmentation analysis was conducted of variables representing structural attributes. Fifty state public health departments. Variables representing "span of control" and "hierarchal levels" were extracted from organizational charts. Structural "complexity" and "centralization" were extracted from state emergency preparedness documents and other secondary sources. On average, 6.6 people report to the same manager as the SPHPU director; 2.1 levels separate the SPHPU director from the state health officer; and a mean of 13.5 agencies collaborate with SPHPU during a disaster. Despite considerable variability in how SPHPUs had been structured, results of the cluster and principal component analysis identified 7 similarly structured groups. Neither the taxonomic groups nor the individual variables representing structure were found to be associated with state characteristics, including threat vulnerabilities. Our finding supports the hypothesis that SPHPUs are seemingly inadvertently (eg, not strategically) organized. This taxonomy provides the basis for which future research can examine how SPHPU structure relates to performance measures and preparedness strategies.

Crystallization-induced emission enhancement: A novel fluorescent Au-Ag bimetallic nanocluster with precise atomic structure

PubMed Central

Chen, Tao; Yang, Sha; Chai, Jinsong; Song, Yongbo; Fan, Jiqiang; Rao, Bo; Sheng, Hongting; Yu, Haizhu; Zhu, Manzhou

2017-01-01

We report the first noble metal nanocluster with a formula of Au4Ag13(DPPM)3(SR)9 exhibiting crystallization-induced emission enhancement (CIEE), where DPPM denotes bis(diphenylphosphino)methane and HSR denotes 2,5-dimethylbenzenethiol. The precise atomic structure is determined by x-ray crystallography. The crystalline state of Au4Ag13 shows strong luminescence at 695 nm, in striking contrast to the weak emission of the amorphous state and hardly any emission in solution phase. The structural analysis and the density functional theory calculations imply that the compact C–H⋯π interactions significantly restrict the intramolecular rotations and vibrations and thus considerably enhance the radiative transitions in the crystalline state. Because the noncovalent interactions can be easily modulated via varying the chemical environments, the CIEE phenomenon might represent a general strategy to amplify the fluorescence from weakly (or even non-) emissive nanoclusters. PMID:28835926

Toward a social justice theory of demographic transition: lessons from India's Kerala State.

PubMed

Ratcliffe, J W

1983-06-01

Recent research evidence, which suggests that observed demographic trends and patterns are largely consequences of broad structural changes in society, has raised serious doubts about the validity of traditional demographic theory and the framework for action it has generated. This theoretical essay 1st recasts classical demographic transition theory in general systems terms in order to make it consistent with the evidence and to place the processes of fertility and mortality in a larger social context. The demographic transition experience of Kerala State, India is then recounted to provide a concrete example of the demographic response in society to structural reforms based primarily on equity considerations.

The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments

NASA Astrophysics Data System (ADS)

Allis, Damian G.; Hakey, Patrick M.; Korter, Timothy M.

2008-10-01

The terahertz (THz, far-infrared) spectrum of 3,4-methylene-dioxymethamphetamine hydrochloride (Ecstasy) is simulated using solid-state density functional theory. While a previously reported isolated-molecule calculation is noteworthy for the precision of its solid-state THz reproduction, the solid-state calculation predicts that the isolated-molecule modes account for only half of the spectral features in the THz region, with the remaining structure arising from lattice vibrations that cannot be predicted without solid-state molecular modeling. The molecular origins of the internal mode contributions to the solid-state THz spectrum, as well as the proper consideration of the protonation state of the molecule, are also considered.

A new orthorhombic ground-state phase and mechanical strengths of ternary B2CO compound

NASA Astrophysics Data System (ADS)

Yan, Haiyan; Zhang, Meiguang; Wei, Qun; Zhang, Yun

2018-06-01

A novel orthorhombic oI16 structure, formed by strong covalent sp2-sp3 Bsbnd C and Bsbnd O bonds, was identified as to be the thermodynamic ground-state phase for B2CO compound by using an unbiased structure searching method. The energy of this new oI16 phase is considerably lower than all those of previously proposed candidates, and it is dynamically stable at atmosphere pressure through the phonon calculations. The evidences of the indirect semiconducting and chemical bonding nature are manifested by the electronic structure calculations and AIM analyses. The pronounced elastic anisotropy of oI16 structure has been revealed by the calculated distributions of elastic moduli along different crystal orientations. The calculated stress-strain relations of oI16 structure disclose its common hard nature but with an extended ductility.

Nuclear Structure in 78Ge

NASA Astrophysics Data System (ADS)

Forney, Anne M.; Walters, W. B.; Sethi, J.; Chiara, C. J.; Harker, J.; Janssens, R. V. F.; Zhu, S.; Carpenter, M.; Alcorta, M.; Gürdal, G.; Hoffman, C. R.; Kay, B. P.; Kondev, F. G.; Lauristen, T.; Lister, C. J.; McCutchan, E. A.; Rogers, A. M.; Seweryniak, D.

2017-01-01

Owing to the importance of the structure of 76Ge in interpreting double β decay studies, the structures of adjacent nuclei have been of considerable interest. Recently reported features for the structures of 72,74,76Ge indicate both shape coexistence and triaxiality. New data for the excited states of 78Ge will be reported arising from Gammasphere studies of multinucleon transfer reactions between a 76Ge beam and thick heavy targets at the ATLAS facility at Argonne National Laboratory. The previously known yrast band is extended to higher spins, candidate levels for a triaxial sequence have been observed, and the associated staggering determined. The staggering in 78Ge found in this work is not in agreement with theoretical work. Candidates for negative-parity states and seniority-four states will be discussed. This material is based upon work supported by the U.S. DOE under DE-AC02-06CH11357 and DE-FG02-94ER40834. Resources of ANL's ATLAS setup, a DOE Office of Science user facility, were used.

Structure of a viscoplastic theory

NASA Technical Reports Server (NTRS)

Freed, Alan D.

1988-01-01

The general structure of a viscoplastic theory is developed from physical and thermodynamical considerations. The flow equation is of classical form. The dynamic recovery approach is shown to be superior to the hardening function approach for incorporating nonlinear strain hardening into the material response through the evolutionary equation for back stress. A novel approach for introducing isotropic strain hardening into the theory is presented, which results in a useful simplification. In particular, the limiting stress for the kinematic saturation of state (not the drag stress) is the chosen scalar-valued state variable. The resulting simplification is that there is no coupling between dynamic and thermal recovery terms in each evolutionary equation. The derived theory of viscoplasticity has the structure of a two-surface plasticity theory when the response is plasticlike, and the structure of a Bailey-Orowan creep theory when the response is creeplike.

State and Local Policies as a Structural and Modifiable Determinant of HIV Vulnerability Among Latino Migrants in the United States

PubMed Central

Hirsch, Jennifer S.

2016-01-01

We explore how state and local policies in labor, health, education, language, community and neighborhood environments, deportation, and state-authorized identification can reduce or exacerbate HIV vulnerability among Latino migrants in the United States. We reviewed literature on Latino migrants and HIV risk, on the structural–environmental contexts experienced by Latino migrants, and on the many domains in which policies influence those contexts. To illustrate the pathways through which policies across multiple sectors are relevant to HIV vulnerability, we describe how policies shape 2 mediating domains (a climate of hostility toward Latino migrants and the relative ease or difficulty of access to beneficial institutions) and how those domains influence behavioral risk practices, which increase vulnerability to HIV. This argument demonstrates the utility of considering the policy context as a modifiable element of the meso-level through which structural factors shape vulnerability to HIV. This approach has specific relevance to the consideration of HIV prevention for Latino migrants, and more generally, to structural approaches to HIV prevention. PMID:26985616

Challenges Facing Asian International Graduate Students in the US: Pedagogical Considerations in Higher Education

ERIC Educational Resources Information Center

Lin, Shu-Yuan; Scherz, Susan Day

2014-01-01

Non-Native English Speaking (NNES) international students attending colleges and universities in the United States often encounter difficulties in adjusting to their new cultural environment. In addition, they often struggle with academic language while learning the content and conceptual structures of various graduate level disciplines. This…

Structure and regrowth of longleaf pine forests following uneven-aged silviculture and hurricane disturbance at the Escambia Experimental Forest

Treesearch

Kimberly Bohn; Christel Chancy; Dale Brockway

2015-01-01

In recent decades, considerable attention has been placed on restoring and managing longleaf pine (Pinus palustris Mill.) ecosystems across the southeastern United States. Although, historically, these forests have been successfully regenerated following even-aged shelterwood reproduction methods, uneven-aged silviculture has received increasing...

Using DCOM to support interoperability in forest ecosystem management decision support systems

Treesearch

W.D. Potter; S. Liu; X. Deng; H.M. Rauscher

2000-01-01

Forest ecosystems exhibit complex dynamics over time and space. Management of forest ecosystems involves the need to forecast future states of complex systems that are often undergoing structural changes. This in turn requires integration of quantitative science and engineering components with sociopolitical, regulatory, and economic considerations. The amount of data...

Interfacial magnetic coupling in hetero-structure of Fe/double-perovskite NdBaMn2O6 single crystal

NASA Astrophysics Data System (ADS)

Lin, W. C.; Tsai, C. L.; Ogawa, K.; Yamada, S.; Gandhi, Ashish C.; Lin, J. G.

2018-04-01

The interfacial magnetic coupling between metallic Fe and the double-perovskite NdBaMn2O6 single crystal was investigated in the heterostructure of 4-nm Pd/10-nm Fe/NdBaMn2O6. A considerable magnetic coupling effect was observed in the temperature range coincident with the magnetic phase transition of NdBaMn2O6. When the temperature was elevated above 270 K, NdBaMn2O6 transformed from a state of antiferromagnetic fluctuating domains to a superparamagnetism-like (ferromagnetic fluctuation) state with high magnetic susceptibility. Concurrently, the interfacial magnetic coupling between the Fe layer and the NdBaMn2O6 crystal was observed, as indicated by the considerable squareness reduction and coercivity enhancement in the Fe layer. Moreover, the presence of the Fe layer changed the magnetic structure of NdBaMn2O6 from conventional 4-fold symmetry to 2-fold symmetry. These observations offer applicable insights into the mutual magnetic interaction in the heterostructures of metallic ferromagnetism/perovskite materials.

Folding of a LysM Domain: Entropy-Enthalpy Compensation in the Transition State of an Ideal Two-state Folder

PubMed Central

Nickson, Adrian A.; Stoll, Kate E.; Clarke, Jane

2008-01-01

Protein-engineering methods (Φ-values) were used to investigate the folding transition state of a lysin motif (LysM) domain from Escherichia coli membrane-bound lytic murein transglycosylase D. This domain consists of just 48 structured residues in a symmetrical βααβ arrangement and is the smallest αβ protein yet investigated using these methods. An extensive mutational analysis revealed a highly robust folding pathway with no detectable transition state plasticity, indicating that LysM is an example of an ideal two-state folder. The pattern of Φ-values denotes a highly polarised transition state, with significant formation of the helices but no structure within the β-sheet. Remarkably, this transition state remains polarised after circularisation of the domain, and exhibits an identical Φ-value pattern; however, the interactions within the transition state are uniformly weaker in the circular variant. This observation is supported by results from an Eyring analysis of the folding rates of the two proteins. We propose that the folding pathway of LysM is dominated by enthalpic rather than entropic considerations, and suggest that the lower entropy cost of formation of the circular transition state is balanced, to some extent, by the lower enthalpy of contacts within this structure. PMID:18538343

Structural Information Inference from Lanthanoid Complexing Systems: Photoluminescence Studies on Isolated Ions

NASA Astrophysics Data System (ADS)

Greisch, Jean Francois; Harding, Michael E.; Chmela, Jiri; Klopper, Willem M.; Schooss, Detlef; Kappes, Manfred M.

2016-06-01

The application of lanthanoid complexes ranges from photovoltaics and light-emitting diodes to quantum memories and biological assays. Rationalization of their design requires a thorough understanding of intramolecular processes such as energy transfer, charge transfer, and non-radiative decay involving their subunits. Characterization of the excited states of such complexes considerably benefits from mass spectrometric methods since the associated optical transitions and processes are strongly affected by stoichiometry, symmetry, and overall charge state. We report herein spectroscopic measurements on ensembles of ions trapped in the gas phase and soft-landed in neon matrices. Their interpretation is considerably facilitated by direct comparison with computations. The combination of energy- and time-resolved measurements on isolated species with density functional as well as ligand-field and Franck-Condon computations enables us to infer structural as well as dynamical information about the species studied. The approach is first illustrated for sets of model lanthanoid complexes whose structure and electronic properties are systematically varied via the substitution of one component (lanthanoid or alkali,alkali-earth ion): (i) systematic dependence of ligand-centered phosphorescence on the lanthanoid(III) promotion energy and its impact on sensitization, and (ii) structural changes induced by the substitution of alkali or alkali-earth ions in relation with structures inferred using ion mobility spectroscopy. The temperature dependence of sensitization is briefly discussed. The focus is then shifted to measurements involving europium complexes with doxycycline an antibiotic of the tetracycline family. Besides discussing the complexes' structural and electronic features, we report on their use to monitor enzymatic processes involving hydrogen peroxide or biologically relevant molecules such as adenosine triphosphate (ATP).

Sequencing chess

NASA Astrophysics Data System (ADS)

Atashpendar, Arshia; Schilling, Tanja; Voigtmann, Thomas

2016-10-01

We analyze the structure of the state space of chess by means of transition path sampling Monte Carlo simulations. Based on the typical number of moves required to transpose a given configuration of chess pieces into another, we conclude that the state space consists of several pockets between which transitions are rare. Skilled players explore an even smaller subset of positions that populate some of these pockets only very sparsely. These results suggest that the usual measures to estimate both the size of the state space and the size of the tree of legal moves are not unique indicators of the complexity of the game, but that considerations regarding the connectedness of states are equally important.

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

Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu; Hoffmann, Søren Vrønning, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu

New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onsetmore » has been interpreted in some detail, and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two ππ* states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2{sup 2}B{sub 1} ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b{sub 1}3s and 6b{sub 2}3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.« less

Cooperative Effects in Models of Steady-State Transport across Membranes

PubMed Central

Hill, Terrell L.; Chen, Yi-Der

1971-01-01

Several different one-site, two-site, and multisite models of steady-state ion transport across a membrane are investigated. The basic features, including cooperative interactions between channels, are the same as in earlier papers in this series. In particular, the present paper represents a considerable elaboration of part III. The models might apply to artificial or possibly to biological membranes, but particular applications must await further elucidation of the molecular structure and operation of these membranes. PMID:5132496

Casper W. Weinberger to be Secretary of Health, Education, and Welfare: Hearings Before the Committee on Labor and Public Welfare. United States Senate, Ninety-Third Congress. Part 2: Appendix--Comprehensive HEW Simplification and Reform "MEGA Proposal".

ERIC Educational Resources Information Center

Congress of the U.S., Washington, DC. Senate Committee on Labor and Public Welfare.

A proposal up for consideration before the United States Senate is discussed. The program suggested is a redesign of the Department of Health, Education, and Welfare in keeping with the principles of the New Federalism. The proposal touches every major area of HEW policy: it simplifies the Department's program structure; it narrows and focuses the…

[Population and economics in Quintana Roo state: some considerations from recent experience].

PubMed

Aguilar Barajas, I

1995-01-01

"This article focuses on the explosive population growth in Quintana Roo [Mexico] during the last few years and its...implications [for] the local economy. First, the article briefly describes population structure, emphasizing some migratory and socioeconomic aspects. Next it considers the status sectoral and regional production structure, which [emphasize] the strong dependence on tourism and its concentration in Cancun. In the conclusions population and economic aspects entwine, providing a more comprehensive developmental perspective." (SUMMARY IN ENG) excerpt

Chemical degradation of proteins in the solid state with a focus on photochemical reactions.

PubMed

Mozziconacci, Olivier; Schöneich, Christian

2015-10-01

Protein pharmaceuticals comprise an increasing fraction of marketed products but the limited solution stability of proteins requires considerable research effort to prepare stable formulations. An alternative is solid formulation, as proteins in the solid state are thermodynamically less susceptible to degradation. Nevertheless, within the time of storage a large panel of kinetically controlled degradation reactions can occur such as, e.g., hydrolysis reactions, the formation of diketopiperazine, condensation and aggregation reactions. These mechanisms of degradation in protein solids are relatively well covered by the literature. Considerably less is known about oxidative and photochemical reactions of solid proteins. This review will provide an overview over photolytic and non-photolytic degradation reactions, and specially emphasize mechanistic details on how solid structure may affect the interaction of protein solids with light. Copyright © 2014 Elsevier B.V. All rights reserved.

Ukraine: Current Issues and U.S. Policy

DTIC Science & Technology

2016-10-27

the region; and offered support for Russian civil society and democracy organizations . The legislation also urged the Administration to provide...North Atlantic Treaty Organization (NATO) member states Poland, Slovakia, Hungary, and Romania, Ukraine has played a prominent role in the...Intelligence Unit (EIU), “dismantling ingrained structures of corruption will continue to meet with considerable resistance from organized business-political

Exploring family forest landowner diversity: Place, race, and gender in Alabama, United States

Treesearch

John Schelhas; Yaoqui Zhang; Robert Zabawa; Bin Zheng

2012-01-01

Family forestry is characterized by heterogeneity in ownership structure, owners’ objectives, and management practices. Differences among forest landowners by age and occupation have been regularly documented, but other social dimensions, such as race and gender, have received considerably less attention. We conducted exploratory research on racial and gender...

Alternative Compensation Terminology: Considerations for Education Stakeholders, Policymakers, and the Media. Emerging Issues. Report No. 2

ERIC Educational Resources Information Center

Rowland, Cortney; Potemski, Amy

2009-01-01

Schools, districts, and states across the nation are changing the way educators are paid. Through the Teacher Incentive Fund (TIF) and other publicly and independently funded programs, educators at every level are designing and implementing modified pay and reward structures for teachers and principals. Sometimes these initiatives are called…

United States Language Policy: Where Do We Go from Here?

ERIC Educational Resources Information Center

Cartagena, Juan; And Others

There is a growing perception, particularly among Hispanics, of the urgent need to structure a coherent national policy encompassing the rights of language minorities. No such policy can be framed without taking into consideration the unique situation of Puerto Ricans, who are American citizens by birth but who are taught in Spanish in Puerto…

Avoidance of fire by Louisiana pine snakes, Pituophis melanoleucus ruthveni

Treesearch

D. Craig Rudolph; Shirley J. Burgdorf; John C. Tull; Marc Ealy; Richard N. Conner; Richard R. Schaefer; Robert R. Fleet

1998-01-01

Wildfire and prescribed fire are important influences on pine ecosystems in the southeastern United States (Komarek 1968, 1974; Platt et al. 1988). Although considerable research on the impact of fire on vertebrates due to changes in vegetation structure has been reported, the direct impact of fire on vertebrates is not well known (Means and Campbell 1981). The...

Antiferroic electronic structure in the nonmagnetic superconducting state of the iron-based superconductors

PubMed Central

Shimojima, Takahiro; Malaeb, Walid; Nakamura, Asuka; Kondo, Takeshi; Kihou, Kunihiro; Lee, Chul-Ho; Iyo, Akira; Eisaki, Hiroshi; Ishida, Shigeyuki; Nakajima, Masamichi; Uchida, Shin-ichi; Ohgushi, Kenya; Ishizaka, Kyoko; Shin, Shik

2017-01-01

A major problem in the field of high-transition temperature (Tc) superconductivity is the identification of the electronic instabilities near superconductivity. It is known that the iron-based superconductors exhibit antiferromagnetic order, which competes with the superconductivity. However, in the nonmagnetic state, there are many aspects of the electronic instabilities that remain unclarified, as represented by the orbital instability and several in-plane anisotropic physical properties. We report a new aspect of the electronic state of the optimally doped iron-based superconductors by using high–energy resolution angle-resolved photoemission spectroscopy. We find spectral evidence for the folded electronic structure suggestive of an antiferroic electronic instability, coexisting with the superconductivity in the nonmagnetic state of Ba1−xKxFe2As2. We further establish a phase diagram showing that the antiferroic electronic structure persists in a large portion of the nonmagnetic phase covering the superconducting dome. These results motivate consideration of a key unknown electronic instability, which is necessary for the achievement of high-Tc superconductivity in the iron-based superconductors. PMID:28875162

Antiferroic electronic structure in the nonmagnetic superconducting state of the iron-based superconductors.

PubMed

Shimojima, Takahiro; Malaeb, Walid; Nakamura, Asuka; Kondo, Takeshi; Kihou, Kunihiro; Lee, Chul-Ho; Iyo, Akira; Eisaki, Hiroshi; Ishida, Shigeyuki; Nakajima, Masamichi; Uchida, Shin-Ichi; Ohgushi, Kenya; Ishizaka, Kyoko; Shin, Shik

2017-08-01

A major problem in the field of high-transition temperature ( T c ) superconductivity is the identification of the electronic instabilities near superconductivity. It is known that the iron-based superconductors exhibit antiferromagnetic order, which competes with the superconductivity. However, in the nonmagnetic state, there are many aspects of the electronic instabilities that remain unclarified, as represented by the orbital instability and several in-plane anisotropic physical properties. We report a new aspect of the electronic state of the optimally doped iron-based superconductors by using high-energy resolution angle-resolved photoemission spectroscopy. We find spectral evidence for the folded electronic structure suggestive of an antiferroic electronic instability, coexisting with the superconductivity in the nonmagnetic state of Ba 1- x K x Fe 2 As 2 . We further establish a phase diagram showing that the antiferroic electronic structure persists in a large portion of the nonmagnetic phase covering the superconducting dome. These results motivate consideration of a key unknown electronic instability, which is necessary for the achievement of high- T c superconductivity in the iron-based superconductors.

Structure and evolution of Uranus and Neptune

NASA Technical Reports Server (NTRS)

Hubbard, W. B.; Macfarlane, J. J.

1980-01-01

Three-layer interior models of Uranus and Neptune with central rocky cores, mantles of water, methane, and ammonia (the 'ices'), and outer envelopes primarily composed of hydrogen and helium are presented. The models incorporate a new H2O equation of state based on experimental data which is considerably 'softer' than previous H2O equations of state. Corrections for interior temperatures approximately 5000 K are included in the models, and the thermal evolution of both planets is investigated using recent heat flow measurements. It is found that the evolutionary considerations are consistent with gravitational field data in supporting models with approximately solar abundances of 'ice' and 'rock'. Evolutionary considerations indicate that initial temperatures and luminosities for Uranus and Neptune were not substantially higher than the present value. Both planets apparently have relatively small approximately 1-2 earth masses) hydrogen-helium envelopes, with Neptune's envelope smaller than Uranus'. A monotonic trend is evident among the Jovian planets: all have central rock-ice cores of approximately 15 earth masses, but with hydrogen-helium envelopes which decrease in mass from Jupiter to Saturn to Uranus to Neptune.

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

PubMed Central

2018-01-01

Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of rotatable bonds and conformational restrictions. Here, we present a molecular dynamics-based routine that bypasses current limitations in conformational sampling and extensively profiles the free energy landscape of peptidic macrocycles in solution. We perform accelerated molecular dynamics simulations to capture a diverse conformational ensemble. By applying an energetic cutoff, followed by geometric clustering, we demonstrate the striking robustness and efficiency of the approach in identifying highly populated conformational states of cyclic peptides. The resulting structural and thermodynamic information is benchmarked against interproton distances from NMR experiments and conformational states identified by X-ray crystallography. Using three different model systems of varying size and flexibility, we show that the method reliably reproduces experimentally determined structural ensembles and is capable of identifying key conformational states that include the bioactive conformation. Thus, the described approach is a robust method to generate conformations of peptidic macrocycles and holds promise for structure-based drug design. PMID:29652495

Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

NASA Astrophysics Data System (ADS)

Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; Chipman, Daniel M.

2017-05-01

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the hydrogen-bond network. Tuning the density at 381 °C gives insight into the extent of hydrogen bonding in supercritical water. The known gas-phase spectrum, including its vibronic structure, is duplicated in the low-density limit. With increasing density, the spectrum blueshifts and the vibronic structure is quenched as the water monomer becomes electronically perturbed. Fits to the supercritical water spectra demonstrate consistency with dimer/trimer fractions calculated from the water virial equation of state and equilibrium constants. Using the known water dimer interaction potential, we estimate the critical distance between molecules (ca. 4.5 Å) needed to explain the vibronic structure quenching.

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization.

PubMed

Kamenik, Anna S; Lessel, Uta; Fuchs, Julian E; Fox, Thomas; Liedl, Klaus R

2018-05-29

Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of rotatable bonds and conformational restrictions. Here, we present a molecular dynamics-based routine that bypasses current limitations in conformational sampling and extensively profiles the free energy landscape of peptidic macrocycles in solution. We perform accelerated molecular dynamics simulations to capture a diverse conformational ensemble. By applying an energetic cutoff, followed by geometric clustering, we demonstrate the striking robustness and efficiency of the approach in identifying highly populated conformational states of cyclic peptides. The resulting structural and thermodynamic information is benchmarked against interproton distances from NMR experiments and conformational states identified by X-ray crystallography. Using three different model systems of varying size and flexibility, we show that the method reliably reproduces experimentally determined structural ensembles and is capable of identifying key conformational states that include the bioactive conformation. Thus, the described approach is a robust method to generate conformations of peptidic macrocycles and holds promise for structure-based drug design.

Lattice QCD evidence that the Λ(1405) resonance is an antikaon-nucleon molecule.

PubMed

Hall, Jonathan M M; Kamleh, Waseem; Leinweber, Derek B; Menadue, Benjamin J; Owen, Benjamin J; Thomas, Anthony W; Young, Ross D

2015-04-03

For almost 50 years the structure of the Λ(1405) resonance has been a mystery. Even though it contains a heavy strange quark and has odd parity, its mass is lower than any other excited spin-1/2 baryon. Dalitz and co-workers speculated that it might be a molecular state of an antikaon bound to a nucleon. However, a standard quark-model structure is also admissible. Although the intervening years have seen considerable effort, there has been no convincing resolution. Here we present a new lattice QCD simulation showing that the strange magnetic form factor of the Λ(1405) vanishes, signaling the formation of an antikaon-nucleon molecule. Together with a Hamiltonian effective-field-theory model analysis of the lattice QCD energy levels, this strongly suggests that the structure is dominated by a bound antikaon-nucleon component. This result clarifies that not all states occurring in nature can be described within a simple quark model framework and points to the existence of exotic molecular meson-nucleon bound states.

Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

DOE PAGES

Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; ...

2017-05-17

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the hydrogen-bond network. Tuning the density at 381°C gives insight into the extent of hydrogen bonding in supercritical water. The known gas-phase spectrum, including its vibronic structure, is duplicated in the low-density limit. With increasing density, the spectrum blueshifts and the vibronic structure is quenched as themore » water monomer becomes electronically perturbed. Fits to the supercritical water spectra demonstrate consistency with dimer/trimer fractions calculated from the water virial equation of state and equilibrium constants. As a result, using the known water dimer interaction potential, we estimate the critical distance between molecules (ca. 4.5 Å) needed to explain the vibronic structure quenching.« less

Thermodynamic behavior of glassy state of structurally related compounds.

PubMed

Kaushal, Aditya Mohan; Bansal, Arvind Kumar

2008-08-01

Thermodynamic properties of amorphous pharmaceutical forms are responsible for enhanced solubility as well as poor physical stability. The present study was designed to investigate the differences in thermodynamic parameters arising out of disparate molecular structures and associations for four structurally related pharmaceutical compounds--celecoxib, valdecoxib, rofecoxib, and etoricoxib. Conventional and modulated temperature differential scanning calorimetry were employed to study glass forming ability and thermodynamic behavior of the glassy state of model compounds. Glass transition temperature of four glassy compounds was in a close range of 327.6-331.8 K, however, other thermodynamic parameters varied considerably. Kauzmann temperature, strength parameter and fragility parameter showed rofecoxib glass to be most fragile of the four compounds. Glass forming ability of the compounds fared similar in the critical cooling rate experiments, suggesting that different factors were determining the glass forming ability and subsequent behavior of the compounds in glassy state. A comprehensive understanding of such thermodynamic facets of amorphous form would help in rationalizing the approaches towards development of stable glassy pharmaceuticals.

Magnetostriction-driven ground-state stabilization in 2H perovskites

DOE PAGES

Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; ...

2016-10-04

In this paper, the magnetic ground state of Sr 3ARuO 6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchangemore » interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca 3ARuO 6, with A = (Li,Na), and Ca 3LiOsO 6 whose magnetic ground states are still not completely understood.« less

The Solar Connection of Enhanced Heavy Ion Charge States in the Interplanetary Medium: Implications for the Flux-Rope Structure of CMEs

NASA Technical Reports Server (NTRS)

Gopalswamy, N.; Makela, P.; Akiyama, S.; Xie, H.; Yashiro, S.; Reinard, A. A.

2013-01-01

We investigated a set of 54 interplanetary coronal mass ejection (ICME) events whose solar sources are very close to the disk center (within +/- 15deg from the central meridian). The ICMEs consisted of 23 magnetic-cloud (MC) events and 31 non-MC events. Our analyses suggest that the MC and non-MC ICMEs have more or less the same eruption characteristics at the Sun in terms of soft X-ray flares and CMEs. Both types have significant enhancements in ion charge states, although the non-MC structures have slightly lower levels of enhancement. The overall duration of charge-state enhancement is also considerably smaller than that in MCs as derived from solar wind plasma and magnetic signatures. We find very good correlation between the Fe and O charge-state measurements and the flare properties such as soft X-ray flare intensity and flare temperature for both MCs and non-MCs. These observations suggest that both MC and non-MC ICMEs are likely to have a flux-rope structure and the unfavorable observational geometry may be responsible for the appearance of non-MC structures at 1 AU. We do not find any evidence for an active region expansion resulting in ICMEs lacking a flux-rope structure because the mechanism of producing high charge states and the flux-rope structure at the Sun is the same for MC and non-MC events.

Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method.

PubMed

Molloy, Kevin; Shehu, Amarda

2013-01-01

Many proteins tune their biological function by transitioning between different functional states, effectively acting as dynamic molecular machines. Detailed structural characterization of transition trajectories is central to understanding the relationship between protein dynamics and function. Computational approaches that build on the Molecular Dynamics framework are in principle able to model transition trajectories at great detail but also at considerable computational cost. Methods that delay consideration of dynamics and focus instead on elucidating energetically-credible conformational paths connecting two functionally-relevant structures provide a complementary approach. Effective sampling-based path planning methods originating in robotics have been recently proposed to produce conformational paths. These methods largely model short peptides or address large proteins by simplifying conformational space. We propose a robotics-inspired method that connects two given structures of a protein by sampling conformational paths. The method focuses on small- to medium-size proteins, efficiently modeling structural deformations through the use of the molecular fragment replacement technique. In particular, the method grows a tree in conformational space rooted at the start structure, steering the tree to a goal region defined around the goal structure. We investigate various bias schemes over a progress coordinate for balance between coverage of conformational space and progress towards the goal. A geometric projection layer promotes path diversity. A reactive temperature scheme allows sampling of rare paths that cross energy barriers. Experiments are conducted on small- to medium-size proteins of length up to 214 amino acids and with multiple known functionally-relevant states, some of which are more than 13Å apart of each-other. Analysis reveals that the method effectively obtains conformational paths connecting structural states that are significantly different. A detailed analysis on the depth and breadth of the tree suggests that a soft global bias over the progress coordinate enhances sampling and results in higher path diversity. The explicit geometric projection layer that biases the exploration away from over-sampled regions further increases coverage, often improving proximity to the goal by forcing the exploration to find new paths. The reactive temperature scheme is shown effective in increasing path diversity, particularly in difficult structural transitions with known high-energy barriers.

[Effect of mechanical grinding of Sphagnum on the structure and physiological state of bacterial communities].

PubMed

Dobrovol'skaya, T G; Golovchenko, A V; Yakushev, A V; Manucharova, N A; Yurchenko, E N

2014-01-01

The microcosm method was used to demonstrate an increase in bacterial numbers and drastic changes in the taxonomic structure of saprotrophic bacteria as a result of mechanical grinding of Sphagnum moss. Ekkrisotrophic agrobacteria predominant in untreated moss were replaced by hydrolytic bacteria. Molecular biological approaches revealed such specific hydrolytic bacteria as Janthinobacterium agaricum and Streptomyces purpurascens among the dominant taxa. The application of kinetic technique for determination of the physiological state of bacteria in situ revealed higher functional diversity of hydrolytic bacteria in ground moss than in untreated samples. A considerable decrease of the C/N ratio in ground samples of living Sphagnum incubated using the microcosm technique indicated decomposition of this substrate.

Rosetta:MSF: a modular framework for multi-state computational protein design.

PubMed

Löffler, Patrick; Schmitz, Samuel; Hupfeld, Enrico; Sterner, Reinhard; Merkl, Rainer

2017-06-01

Computational protein design (CPD) is a powerful technique to engineer existing proteins or to design novel ones that display desired properties. Rosetta is a software suite including algorithms for computational modeling and analysis of protein structures and offers many elaborate protocols created to solve highly specific tasks of protein engineering. Most of Rosetta's protocols optimize sequences based on a single conformation (i. e. design state). However, challenging CPD objectives like multi-specificity design or the concurrent consideration of positive and negative design goals demand the simultaneous assessment of multiple states. This is why we have developed the multi-state framework MSF that facilitates the implementation of Rosetta's single-state protocols in a multi-state environment and made available two frequently used protocols. Utilizing MSF, we demonstrated for one of these protocols that multi-state design yields a 15% higher performance than single-state design on a ligand-binding benchmark consisting of structural conformations. With this protocol, we designed de novo nine retro-aldolases on a conformational ensemble deduced from a (βα)8-barrel protein. All variants displayed measurable catalytic activity, testifying to a high success rate for this concept of multi-state enzyme design.

Rosetta:MSF: a modular framework for multi-state computational protein design

PubMed Central

Hupfeld, Enrico; Sterner, Reinhard

2017-01-01

Computational protein design (CPD) is a powerful technique to engineer existing proteins or to design novel ones that display desired properties. Rosetta is a software suite including algorithms for computational modeling and analysis of protein structures and offers many elaborate protocols created to solve highly specific tasks of protein engineering. Most of Rosetta’s protocols optimize sequences based on a single conformation (i. e. design state). However, challenging CPD objectives like multi-specificity design or the concurrent consideration of positive and negative design goals demand the simultaneous assessment of multiple states. This is why we have developed the multi-state framework MSF that facilitates the implementation of Rosetta’s single-state protocols in a multi-state environment and made available two frequently used protocols. Utilizing MSF, we demonstrated for one of these protocols that multi-state design yields a 15% higher performance than single-state design on a ligand-binding benchmark consisting of structural conformations. With this protocol, we designed de novo nine retro-aldolases on a conformational ensemble deduced from a (βα)8-barrel protein. All variants displayed measurable catalytic activity, testifying to a high success rate for this concept of multi-state enzyme design. PMID:28604768

Pinning in BSCCO above the ordinary irreversibility line

NASA Astrophysics Data System (ADS)

Indenbom, M. V.; van der Beek, C. J.; Berseth, V.; Konczykowski, M.; Motohira, N.; Berger, H.; Benoit, W.

1996-12-01

Frequency-dependent observations of magnetic flux structures are used to show that pinning plays a principal role in the whole mixed state in Bi2Sr2CaCu2O8 (BSCCO) single crystals. We speculate that the random pinning force on the moving vortices may dominate over thermal fluctuations and considerably modify the position of the vortex lattice phase transition.

The Armed Forces Casualty Assistance Readiness Enhancement System (CARES): Design for Flexibility

DTIC Science & Technology

2006-06-01

Special Form SQL Structured Query Language SSA Social Security Administration U USMA United States Military Academy V VB Visual Basic VBA Visual Basic for...of Abbreviations ................................................................... 26 Appendix B: Key VBA Macros and MS Excel Coding...internet portal, CARES Version 1.0 is a MS Excel spreadsheet application that contains a considerable number of Visual Basic for Applications ( VBA

Tailoring Shared Governance to the Needs and Opportunities of the Times. Research & Occasional Paper Series: CSHE.13.13

ERIC Educational Resources Information Center

King, C. Judson

2013-01-01

Shared governance between the administration and faculty has been traditional for most public universities, but varies considerably in its nature and effectiveness. In the United States it probably takes its most structured form at the University of California. There are good reasons for having shared governance, and yet it tends to be poorly…

Reliability considerations in the placement of control system components

NASA Technical Reports Server (NTRS)

Montgomery, R. C.

1983-01-01

This paper presents a methodology, along with applications to a grid type structure, for incorporating reliability considerations in the decision for actuator placement on large space structures. The method involves the minimization of a criterion that considers mission life and the reliability of the system components. It is assumed that the actuator gains are to be readjusted following failures, but their locations cannot be changed. The goal of the design is to suppress vibrations of the grid and the integral square of the grid modal amplitudes is used as a measure of performance of the control system. When reliability of the actuators is considered, a more pertinent measure is the expected value of the integral; that is, the sum of the squares of the modal amplitudes for each possible failure state considered, multiplied by the probability that the failure state will occur. For a given set of actuator locations, the optimal criterion may be graphed as a function of the ratio of the mean time to failure of the components and the design mission life or reservicing interval. The best location of the actuators is typically different for a short mission life than for a long one.

Structure of the low-lying positive parity states in the proton-neutron symplectic model

NASA Astrophysics Data System (ADS)

Ganev, H. G.

2018-05-01

The proton-neutron symplectic model with Sp(12, R) dynamical symmetry is applied for the simultaneous description of the microscopic structure of the low-lying states of the ground state, γ and β bands in 166 Er. For this purpose, the model Hamiltonian is diagonalized in the space of stretched states by exploiting the SUp (3) ⊗ SUn (3) symmetry-adapted basis. The theoretical predictions are compared with experiment and some other microscopic collective models, like the one-component Sp(6, R) symplectic and pseudo-SU(3) models. A good description of the energy levels of the three bands under consideration, as well as the enhanced intraband B(E2) transition strengths between the states of the ground and γ bands is obtained without the use of effective charges. The results show the presence of a good SU(3) dynamical symmetry. It is also shown that, in contrast to the Sp(6, R) case, the lowest excited bands, e.g., the β and γ bands, naturally appear together with the ground state band within a single Sp(12, R) irreducible representation.

Communication: Analytic continuation of the virial series through the critical point using parametric approximants.

PubMed

Barlow, Nathaniel S; Schultz, Andrew J; Weinstein, Steven J; Kofke, David A

2015-08-21

The mathematical structure imposed by the thermodynamic critical point motivates an approximant that synthesizes two theoretically sound equations of state: the parametric and the virial. The former is constructed to describe the critical region, incorporating all scaling laws; the latter is an expansion about zero density, developed from molecular considerations. The approximant is shown to yield an equation of state capable of accurately describing properties over a large portion of the thermodynamic parameter space, far greater than that covered by each treatment alone.

Non-quasiparticle states in a half-metallic ferromagnet with antiferromagnetic s-d(f) interaction.

PubMed

Irkhin, V Yu

2015-04-22

Non-quasiparticle (incoherent) states which play an important role in the electronic structure of half-metallic ferromagnets (HMF) are investigated consistently in the case of antiferromagnetic s-d(f) exchange interaction. Their appropriate description in the limit of strong correlations requires a rearrangement of perturbation series in comparison with the usual Dyson equation. This consideration provides a solution of the Kondo problem in the HMF case and can be important for first-principle HMF calculations performed earlier for ferromagnetic s-d(f) interaction.

RNA Crystallization

NASA Technical Reports Server (NTRS)

Golden, Barbara L.; Kundrot, Craig E.

2003-01-01

RNA molecules may be crystallized using variations of the methods developed for protein crystallography. As the technology has become available to syntheisize and purify RNA molecules in the quantities and with the quality that is required for crystallography, the field of RNA structure has exploded. The first consideration when crystallizing an RNA is the sequence, which may be varied in a rational way to enhance crystallizability or prevent formation of alternate structures. Once a sequence has been designed, the RNA may be synthesized chemically by solid-state synthesis, or it may be produced enzymatically using RNA polymerase and an appropriate DNA template. Purification of milligram quantities of RNA can be accomplished by HPLC or gel electrophoresis. As with proteins, crystallization of RNA is usually accomplished by vapor diffusion techniques. There are several considerations that are either unique to RNA crystallization or more important for RNA crystallization. Techniques for design, synthesis, purification, and crystallization of RNAs will be reviewed here.

The impact of active controls technology on the structural integrity of aeronautical vehicles

NASA Technical Reports Server (NTRS)

Noll, Thomas E.; Austin, Edward; Donley, Shawn; Graham, George; Harris, Terry; Kaynes, Ian; Lee, Ben; Sparrow, James

1993-01-01

The findings of an investigation conducted under the auspices of The Technical Cooperation Program (TTCP) to assess the impact of active controls technology on the structural integrity of aeronautical vehicles and to evaluate the present state-of-the-art for predicting loads caused by a flight-control system modification and the resulting change in the fatigue life of the flight vehicle are summarized. Important points concerning structural technology considerations implicit in applying active controls technology in new aircraft are summarized. These points are well founded and based upon information received from within the aerospace industry and government laboratories, acquired by sponsoring workshops which brought together experts from contributing and interacting technical disciplines, and obtained by conducting a case study to independently assess the state of the technology. The paper concludes that communication between technical disciplines is absolutely essential in the design of future high performance aircraft.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Theoretical study of some nitrososulfamide compounds with antitumor activity.

PubMed

Djameleddine, Khatmi; Soumeya, Seridi; Fatiha, Madi

2004-09-30

The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N'-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS) was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state.

Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

PubMed Central

Khan, Mohammad Irfan; Tyagi, Neha; Swaroop Khare, Purnima

2014-01-01

The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend. PMID:24707225

Evaluation of Inelastic Constitutive Models for Nonlinear Structural Analysis

NASA Technical Reports Server (NTRS)

Kaufman, A.

1983-01-01

The influence of inelastic material models on computed stress-strain states, and therefore predicted lives, was studied for thermomechanically loaded structures. Nonlinear structural analyses were performed on a fatigue specimen which was subjected to thermal cycling in fluidized beds and on a mechanically load cycled benchmark notch specimen. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic-kinematic, combined plus transient creep) were exercised. Of the plasticity models, kinematic hardening gave results most consistent with experimental observations. Life predictions using the computed strain histories at the critical location with a Strainrange Partitioning approach considerably overpredicted the crack initiation life of the thermal fatigue specimen.

Induction of relaxor state in ordinary ferroelectrics by isovalent ion substitution: A pretransitional martensitic texture case

NASA Astrophysics Data System (ADS)

Lente, M. H.; Moreira, E. N.; Garcia, D.; Eiras, J. A.; Neves, P. P.; Doriguetto, A. C.; Mastelaro, V. R.; Mascarenhas, Y. P.

2006-02-01

The understanding of the structural origin of relaxor ferroelectrics has been doubtlessly a long-standing puzzle in the field of ferroelectricity. Thus, motivated by the interest in improving the comprehension of this important issue, it a framework is proposed for explaining the origin of the relaxor state in ordinary ferroelectrics induced via the isovalent-ion substitution. Based on the martensitic transformation concepts, it is proposed that the continuous addition of isovalent ions in a so-called normal ferroelectric decreases considerably the elastic strain energy. This results in a gradual transformation of ferroelectric domain patterns from a micrometer polydomain structure (twins), through single domains, to nanometer-polar-“tweed” structures with glasslike behavior, that are, in turn, strongly driven by point defects and surface effects. The electrical interaction between these weakly coupled polar-tweed structures leads to a wide spectrum of relaxation times, thus resulting in a dielectric relaxation process, the signature of relaxor ferroelectrics.

Repositioning Students in Initial Teacher Preparation: A Comparative Descriptive Analysis of Learning to Teach for Social Justice in the United States and in England

ERIC Educational Resources Information Center

Cook-Sather, Alison; Youens, Bernadette

2007-01-01

Discussions of learning to teach for social justice generally focus on the social commitments, institutional structures, course content, and pedagogical processes that support prospective teachers. Missing from this array of foci is a consideration of how school students are positioned within teacher preparation and how their positioning and…

Air Mobility Command’s Total Force Integration: A Critical Analysis

DTIC Science & Technology

2012-02-26

variety of techniques available to positively change culture . 9 Changing assumptions of in-group collectivist requires increasing breadth and open...there have been issues. Command structure, cultural differences and vague guidance for implementation have plagued Air Mobility Command’s...through the Governor and not the President of the United States. Cultural Considerations The purpose of this section is to identify and discuss

Advances in Strapdown Sensors

DTIC Science & Technology

1984-04-01

axis laser gyro sensor assembly (1, 24) in a single Zerodur structure using interleaved laser paths to reduce net size/weight. If advances in mirror ...laser gyros, special design considerations - associated with mechanically dithered laaer gyros, the state-of-the-art in magnetic mirror and...from the lasing action of a helium-noon gas discharge within the optical cavity. The reflecting surfaces are die- lectric mirrors designed to

United States Air Force Graduate Student Research Program. 1989 Program Technical Report. Volume 1

DTIC Science & Technology

1989-12-01

Analysis is required to supplement the experimental observations, which requires the formulation of a realistic model of the physical problem...RECOMMENDATION: a . From our point of view, the research team considere the NASTRAN model correct due to the vibrational frequencies, but we are still...structure of the program was understood, attempts were made to change the model from a thunderstorm simulation

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

Altabet, Y. Elia; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu; Stillinger, Frank H.

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρ{sub S}. The tensile limit at ρ{sub S} is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρ{sub S} is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherentmore » structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.« less

Synthesis, characterization and reactivity of trinuclear Cu(II) complexes derived from disalicylaldehyde malonoyldihydrazone

NASA Astrophysics Data System (ADS)

Koch, Angira; Kumar, Arvind; De, Arjun K.; Phukan, Arnab; Lal, Ram A.

2014-08-01

Three new homotrinuclear copper(II) complexes [Cu3(slmh)(μ-Cl)2(CH3OH)3]ṡ0.5CH3OH (1), [Cu3(slmh)(NO3)2(CH3OH)5]ṡ1.5CH3OH (2) and [Cu3(slmh)(μ-ClO4)2(CH3OH)3]ṡ2CH3OH (3) from disalicylaldehyde malonoyldihydrazone have been synthesized and characterized. The composition of the complexes has been established on the basis of data obtained from analytical and thermoanalytical data. The structure of the complexes has been discussed in the light of molar conductance, electronic, FT-IR and far-IR spectral data, magnetic moment and EPR spectral studies. The molar conductance values for the complexes in DMSO solution indicate that all of them are non-electrolyte. The magnetic moment values for the complexes suggest considerable metal-metal intramolecular interaction between metal ions in the structural unit of the complexes. The EPR spectral features reveal that at RT, the ground state for the complexes is a mixture of the quartet state (S = 3/2) and doublet state (S = ½). At lower temperature, the ground state for the complexes is dx2-y2 with considerable contribution from dz2 orbital. Dihydrazone ligand is present in enol form in all of the complexes. The complexes have distorted square pyramidal stereochemistry. The electron transfer reactions of the complexes have been investigated by cyclic voltammetry. Hydrogen peroxide mediated oxidation of benzyl alcohol catalyzed by complex 1 has been studied.

Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates

NASA Astrophysics Data System (ADS)

Vener, M. V.; Chernyshov, I. Yu.; Rykounov, A. A.; Filarowski, A.

2018-01-01

Crystalline HCl and CF3SO3H hydrates serve as excellent model systems for protonated water and perfluorosulphonic acid membranes, respectively. They contain characteristic H3O+, H5О+2, H7О+3 and H3O+(H2O)3 (the Eigen cation) structures. The properties of these cations in the crystalline hydrates of strong monobasic acids are studied by solid-state density function theory (DFT). Simultaneous consideration of the HCl and CF3SO3H hydrates reveals the impact of the size of a counter ion and the crystalline environment on the structure and infrared active bands of the simplest proton hydrates. The H7O+3 structure is very sensitive to the size of the counter ion and symmetry of the local environment. This makes it virtually impossible to identify the specific features of H7O+3 in molecular crystals. The H3O+ ion can be treated as the Eigen-like cation in the crystalline state. Structural, infrared and electron-density features of H5О+2 and the Eigen cation are virtually insensitive to the size of the counter ion and the symmetry of the local crystalline environment. These cations can be considered as the simplest stable proton hydrates in the condensed phase. Finally, the influence of the Grimme correction on the structure and harmonic frequencies of the molecular crystals with short (strong) intermolecular O-H···O bonds is discussed.

Development of diagnostic and treatment strategies for glaucoma through understanding and modification of scleral and lamina cribrosa connective tissue

PubMed Central

Quigley, Harry A.; Cone, Frances E.

2013-01-01

There is considerable evidence that the state of ocular connective tissues and their response in glaucomatous disease affects the degree of glaucoma damage. Both experimental and clinical data suggest that improved diagnostic and prognostic information could be derived from assessment of the mechanical responsiveness of the sclera and lamina cribrosa to intraocular pressure (IOP). Controlled mutagenesis of the sclera has produced a mouse strain that is relatively resistant to increased IOP. Alteration of the baseline scleral state could be accomplished through either increased cross-linking of fibrillar components or their reduction. The sclera is a dynamic structure, altering its structure and behavior in response to IOP change. The biochemical pathways that control these responses are fertile areas for new glaucoma treatments. PMID:23535950

Object reasoning for waste remediation

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

Pennock, K.A.; Bohn, S.J.; Franklin, A.L.

1991-08-01

A large number of contaminated waste sites across the United States await size remediation efforts. These sites can be physically complex, composed of multiple, possibly interacting, contaminants distributed throughout one or more media. The Remedial Action Assessment System (RAAS) is being designed and developed to support decisions concerning the selection of remediation alternatives. The goal of this system is to broaden the consideration of remediation alternatives, while reducing the time and cost of making these considerations. The Remedial Action Assessment System is a hybrid system, designed and constructed using object-oriented, knowledge- based systems, and structured programming techniques. RAAS uses amore » combination of quantitative and qualitative reasoning to consider and suggest remediation alternatives. The reasoning process that drives this application is centered around an object-oriented organization of remediation technology information. This paper describes the information structure and organization used to support this reasoning process. In addition, the paper describes the level of detail of the technology related information used in RAAS, discusses required assumptions and procedural implications of these assumptions, and provides rationale for structuring RAAS in this manner. 3 refs., 3 figs.« less

A unified technology plan for fatigue and fracture design

NASA Technical Reports Server (NTRS)

Hardrath, H. F.

1973-01-01

An integrated research program is proposed that seeks to improve the technology of designing against fatigue and fracture and to develop a computerized capability for assessing the adequacy of a given design. Both fatigue life prediction and damage tolerance considerations are incorporated. The research for each of these considerations is organized to account for material behavior, the effect of structural configurations, the cumulative effects of the operating loadings, and for the effects of environment - temperature and corrosion. The goal is to achieve a viable fatigue and fracture design procedure for any practical problem. The overall program is outlined, assessments are made of the state of the art, subgoals are proposed, and means for achieving them are suggested.

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

PubMed Central

Dührkop, Kai; Shen, Huibin; Meusel, Marvin; Rousu, Juho; Böcker, Sebastian

2015-01-01

Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics experiments usually rely on tandem MS to identify the thousands of compounds in a biological sample. Today, the vast majority of metabolites remain unknown. We present a method for searching molecular structure databases using tandem MS data of small molecules. Our method computes a fragmentation tree that best explains the fragmentation spectrum of an unknown molecule. We use the fragmentation tree to predict the molecular structure fingerprint of the unknown compound using machine learning. This fingerprint is then used to search a molecular structure database such as PubChem. Our method is shown to improve on the competing methods for computational metabolite identification by a considerable margin. PMID:26392543

On the analytical modeling of the nonlinear vibrations of pretensioned space structures

NASA Technical Reports Server (NTRS)

Housner, J. M.; Belvin, W. K.

1983-01-01

Pretensioned structures are receiving considerable attention as candidate large space structures. A typical example is a hoop-column antenna. The large number of preloaded members requires efficient analytical methods for concept validation and design. Validation through analyses is especially important since ground testing may be limited due to gravity effects and structural size. The present investigation has the objective to present an examination of the analytical modeling of pretensioned members undergoing nonlinear vibrations. Two approximate nonlinear analysis are developed to model general structural arrangements which include beam-columns and pretensioned cables attached to a common nucleus, such as may occur at a joint of a pretensioned structure. Attention is given to structures undergoing nonlinear steady-state oscillations due to sinusoidal excitation forces. Three analyses, linear, quasi-linear, and nonlinear are conducted and applied to study the response of a relatively simple cable stiffened structure.

Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method

PubMed Central

2013-01-01

Background Many proteins tune their biological function by transitioning between different functional states, effectively acting as dynamic molecular machines. Detailed structural characterization of transition trajectories is central to understanding the relationship between protein dynamics and function. Computational approaches that build on the Molecular Dynamics framework are in principle able to model transition trajectories at great detail but also at considerable computational cost. Methods that delay consideration of dynamics and focus instead on elucidating energetically-credible conformational paths connecting two functionally-relevant structures provide a complementary approach. Effective sampling-based path planning methods originating in robotics have been recently proposed to produce conformational paths. These methods largely model short peptides or address large proteins by simplifying conformational space. Methods We propose a robotics-inspired method that connects two given structures of a protein by sampling conformational paths. The method focuses on small- to medium-size proteins, efficiently modeling structural deformations through the use of the molecular fragment replacement technique. In particular, the method grows a tree in conformational space rooted at the start structure, steering the tree to a goal region defined around the goal structure. We investigate various bias schemes over a progress coordinate for balance between coverage of conformational space and progress towards the goal. A geometric projection layer promotes path diversity. A reactive temperature scheme allows sampling of rare paths that cross energy barriers. Results and conclusions Experiments are conducted on small- to medium-size proteins of length up to 214 amino acids and with multiple known functionally-relevant states, some of which are more than 13Å apart of each-other. Analysis reveals that the method effectively obtains conformational paths connecting structural states that are significantly different. A detailed analysis on the depth and breadth of the tree suggests that a soft global bias over the progress coordinate enhances sampling and results in higher path diversity. The explicit geometric projection layer that biases the exploration away from over-sampled regions further increases coverage, often improving proximity to the goal by forcing the exploration to find new paths. The reactive temperature scheme is shown effective in increasing path diversity, particularly in difficult structural transitions with known high-energy barriers. PMID:24565158

Nucleon Resonance Structure from Exclusive Meson Electroproduction with CLAS and CLAS12

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

Philip L. Cole, Volker D. Burkert, Ralf W. Gothe, Victor I. Mokeev

2012-12-01

The CLAS detector at Jefferson Lab is a unique instrument, which has provided the lion's share of the world's data on meson photo- and electroproduction in the resonance excitation region. The electroexcitation amplitudes for the low-lying resonances P{sub 33} (1232), P{sub 11} (1440), D{sub 13} (1520), and S {sub 11} (1535) were determined over a wide range of Q{sub 2} < 5.0 GeV{sub 2} in a comprehensive analysis of exclusive single-meson ( {pi}{sup +} n, {pi}{sup 0} p) reactions in the electroproduction off protons. Further, we were able to precisely measure {pi}{sup +}{pi}{sup -}p electroproduction differential cross sections provided bymore » the nearly full kinematic coverage of the CLAS detector. And, for the first time, the electrocouplings of the P{sub 11} (1440), D{sub 13} (1520) excited states are determined from the exclusive-{pi}{sup +}{pi}{sup -}p reaction. Consistent results on the electrocouplings from two-independent analyses (single- and double-pion electroproduction) have provided compelling evidence for the reliable extraction of the N* electrocouplings. And preliminary results on the electrocouplings of the S{sub 31} (1620), S{sub 11} (1650), D{sub 33} (1700), and P{sub 13} (1720) states, which decay preferentially to the N{pi} {pi} final states, have recently become available. Theoretical analyses of these results have revealed that there are two major contributions to the resonance structure: a) an internal quark core and b) an external meson-baryon cloud. These CLAS results have had considerable impact on QCD-based studies on N* structure and in the search for manifestations of the dynamical masses of the dressed quarks. Future CLAS12 N* structure studies at high photon virtualities will considerably extend our capabilities in exploring the nature of confinement in baryons.« less

Using Cost-Effectiveness Tests to Design CHP Incentive Programs

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

Tidball, Rick

This paper examines the structure of cost-effectiveness tests to illustrate how they can accurately reflect the costs and benefits of CHP systems. This paper begins with a general background discussion on cost-effectiveness analysis of DER and then describes how cost-effectiveness tests can be applied to CHP. Cost-effectiveness results are then calculated and analyzed for CHP projects in five states: Arkansas, Colorado, Iowa, Maryland, and North Carolina. Based on the results obtained for these five states, this paper offers four considerations to inform regulators in the application of cost-effectiveness tests in developing CHP programs.

Quantum-state reconstruction by maximizing likelihood and entropy.

PubMed

Teo, Yong Siah; Zhu, Huangjun; Englert, Berthold-Georg; Řeháček, Jaroslav; Hradil, Zdeněk

2011-07-08

Quantum-state reconstruction on a finite number of copies of a quantum system with informationally incomplete measurements, as a rule, does not yield a unique result. We derive a reconstruction scheme where both the likelihood and the von Neumann entropy functionals are maximized in order to systematically select the most-likely estimator with the largest entropy, that is, the least-bias estimator, consistent with a given set of measurement data. This is equivalent to the joint consideration of our partial knowledge and ignorance about the ensemble to reconstruct its identity. An interesting structure of such estimators will also be explored.

A new routing enhancement scheme based on node blocking state advertisement in wavelength-routed WDM networks

NASA Astrophysics Data System (ADS)

Hu, Peigang; Jin, Yaohui; Zhang, Chunlei; He, Hao; Hu, WeiSheng

2005-02-01

The increasing switching capacity brings the optical node with considerable complexity. Due to the limitation in cost and technology, an optical node is often designed with partial switching capability and partial resource sharing. It means that the node is of blocking to some extent, for example multi-granularity switching node, which in fact is a structure using pass wavelength to reduce the dimension of OXC, and partial sharing wavelength converter (WC) OXC. It is conceivable that these blocking nodes will have great effects on the problem of routing and wavelength assignment. Some previous works studied the blocking case, partial WC OXC, using complicated wavelength assignment algorithm. But the complexities of these schemes decide them to be not in practice in real networks. In this paper, we propose a new scheme based on the node blocking state advertisement to reduce the retry or rerouting probability and improve the efficiency of routing in the networks with blocking nodes. In the scheme, node blocking state are advertised to the other nodes in networks, which will be used for subsequent route calculation to find a path with lowest blocking probability. The performance of the scheme is evaluated using discrete event model in 14-node NSFNET, all the nodes of which employ a kind of partial sharing WC OXC structure. In the simulation, a simple First-Fit wavelength assignment algorithm is used. The simulation results demonstrate that the new scheme considerably reduces the retry or rerouting probability in routing process.

The contribution of solid-state NMR spectroscopy to understanding biomineralization: Atomic and molecular structure of bone

NASA Astrophysics Data System (ADS)

Duer, Melinda J.

2015-04-01

Solid-state NMR spectroscopy has had a major impact on our understanding of the structure of mineralized tissues, in particular bone. Bone exemplifies the organic-inorganic composite structure inherent in mineralized tissues. The organic component of the extracellular matrix in bone is primarily composed of ordered fibrils of collagen triple-helical molecules, in which the inorganic component, calcium phosphate particles, composed of stacks of mineral platelets, are arranged around the fibrils. This perspective argues that key factors in our current structural model of bone mineral have come about through NMR spectroscopy and have yielded the primary information on how the mineral particles interface and bind with the underlying organic matrix. The structure of collagen within the organic matrix of bone or any other structural tissue has yet to be determined, but here too, this perspective shows there has been real progress made through application of solid-state NMR spectroscopy in conjunction with other techniques. In particular, NMR spectroscopy has highlighted the fact that even within these structural proteins, there is considerable dynamics, which suggests that one should be cautious when using inherently static structural models, such as those arising from X-ray diffraction analyses, to gain insight into molecular roles. It is clear that the NMR approach is still in its infancy in this area, and that we can expect many more developments in the future, particularly in understanding the molecular mechanisms of bone diseases and ageing.

Induced secondary structure and polymorphism in an intrinsically disordered structural linker of the CNS: solid-state NMR and FTIR spectroscopy of myelin basic protein bound to actin.

PubMed

Ahmed, Mumdooh A M; Bamm, Vladimir V; Shi, Lichi; Steiner-Mosonyi, Marta; Dawson, John F; Brown, Leonid; Harauz, George; Ladizhansky, Vladimir

2009-01-01

The 18.5 kDa isoform of myelin basic protein (MBP) is a peripheral membrane protein that maintains the structural integrity of the myelin sheath of the central nervous system by conjoining the cytoplasmic leaflets of oligodendrocytes and by linking the myelin membrane to the underlying cytoskeleton whose assembly it strongly promotes. It is a multifunctional, intrinsically disordered protein that behaves primarily as a structural stabilizer, but with elements of a transient or induced secondary structure that represent binding sites for calmodulin or SH3-domain-containing proteins, inter alia. In this study we used solid-state NMR (SSNMR) and Fourier transform infrared (FTIR) spectroscopy to study the conformation of 18.5 kDa MBP in association with actin microfilaments and bundles. FTIR spectroscopy of fully (13)C,(15)N-labeled MBP complexed with unlabeled F-actin showed induced folding of both protein partners, viz., some increase in beta-sheet content in actin, and increases in both alpha-helix and beta-sheet content in MBP, albeit with considerable extended structure remaining. Solid-state NMR spectroscopy revealed that MBP in MBP-actin assemblies is structurally heterogeneous but gains ordered secondary structure elements (both alpha-helical and beta-sheet), particularly in the terminal fragments and in a central immunodominant epitope. The overall conformational polymorphism of MBP is consistent with its in vivo roles as both a linker (membranes and cytoskeleton) and a putative signaling hub.

Hydrophobic hydration driven self-assembly of curcumin in water: Similarities to nucleation and growth under large metastability, and an analysis of water dynamics at heterogeneous surfaces

NASA Astrophysics Data System (ADS)

Hazra, Milan Kumar; Roy, Susmita; Bagchi, Biman

2014-11-01

As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular dynamics simulation results show that the equilibrated structure is always an aggregated state with remarkable structural rearrangements as we vary the number of curcumin monomers from 4 to 16 monomers. We find that the curcumin monomers form clusters in a very definite pattern where they tend to aggregate both in parallel and anti-parallel orientation of the phenyl rings, often seen in the formation of β-sheet in proteins. A considerable enhancement in the population of parallel alignments is observed with increasing the system size from 12 to 16 curcumin monomers. Due to the prevalence of such parallel alignment for large system size, a more closely packed cluster is formed with maximum number of hydrophobic contacts. We also follow the pathway of cluster growth, in particular the transition from the initial segregated to the final aggregated state. We find the existence of a metastable structural intermediate involving a number of intermediate-sized clusters dispersed in the solution. We have constructed a free energy landscape of aggregation where the metatsable state has been identified. The course of aggregation bears similarity to nucleation and growth in highly metastable state. The final aggregated form remains stable with the total exclusion of water from its sequestered hydrophobic core. We also investigate water structure near the cluster surface along with their orientation. We find that water molecules form a distorted tetrahedral geometry in the 1st solvation layer of the cluster, interacting rather strongly with the hydrophilic groups at the surface of the curcumin. The dynamics of such quasi-bound water molecules near the surface of curcumin cluster is considerably slower than the bulk signifying a restricted motion as often found in protein hydration layer.

An Evaluation of Economists’ Influence on Electric Utility Rate Reforms,

DTIC Science & Technology

1982-01-01

PURPA ) of 1978 required all 50 state utility commissions and more than 150 other jurisdictions regulating electric utility rates to con- sider the...complex rate structure). The "cost effectiveness" language of PURPA suggests such an evaluation criterion based on long term considerations without...detailing the components of benefit; see Joskow. Individual hearings under PURPA have generally employed three standards: fuel or energy savings (if a TOU

Orbital operations study. Appendix A: Interactivity analysis

NASA Technical Reports Server (NTRS)

1972-01-01

Supplemental analyses conducted to verify that safe, feasible, design concepts exist for accomplishing the attendant interface activities of the orbital operations mission are presented. The data are primarily concerned with functions and concepts common to more than one of the interfacing activities or elements. Specific consideration is given to state vector update, payload deployment, communications links, jet plume impingement, attached element operations, docking and structural interface assessment, and propellant transfer.

The 1978 and 1979 Excavations at Strawberry Island in the McNary Reservoir.

DTIC Science & Technology

1983-01-01

Schalk et. al 9. PERFORMING ORGANIZATION NAME AND ADDRESS Laboratory of Archaeology and History ’..’ashington State university Pullman...137 Synopsis of Site Occupation History 139 Site Structure and Spatial Organization 140 A Model for Late Prehistoric Change in Settlement... organization in large housepit sites on the Plateau,- it was his belief that this subject was one of considerable importance for future archaeology in the

Modeling of composite coupling technology for oil-gas pipeline section resource-saving repair

NASA Astrophysics Data System (ADS)

Donkova, Irina; Yakubovskiy, Yuriy; Kruglov, Mikhail

2017-10-01

The article presents a variant of modeling and calculation of a main pipeline repair section with a composite coupling installation. This section is presented in a shape of a composite cylindrical shell. The aim of this work is mathematical modeling and study of main pipeline reconstruction section stress-strain state (SSS). There has been given a description of a structure deformation mathematical model. Based on physical relations of elasticity, integral characteristics of rigidity for each layer of a two-layer pipe section have been obtained. With the help of the systems of forces and moments which affect the layers differential equations for the first and second layer (pipeline and coupling) have been obtained. The study of the SSS has been conducted using the statements and hypotheses of the composite structures deformation theory with consideration of interlayer joint stresses. The relations to describe the work of the joint have been stated. Boundary conditions for each layer have been formulated. To describe the deformation of the composite coupling with consideration of the composite cylindrical shells theory a mathematical model in the form of a system of differential equations in displacements and boundary conditions has been obtained. Calculation of a two-layer cylindrical shell under the action of an axisymmetric load has been accomplished.

Immunoglobulin (Gm and Km) allotypes in nine endogamous groups of West Bengal, India.

PubMed

Chakraborty, R; Walter, H; Sauber, P; Mukherjee, B N; Malhotra, K C; Banerjee, S; Roy, M

1987-01-01

Blood samples from 898 individuals of nine endogamous groups of West Bengal, India were typed for determining the haplotypic structure in the gamma-light chain (Gm) and kappa-light chain (Km) of immunoglobulin (IgG). The Gm haplotype frequencies detected by Glm (1), Glm (2) and G3m (5) markers suggest that in this eastern state of India there is considerable variation of frequencies of the typical Mongoloid haplotype Gm1,5, which shows a high incidence in Rajbanshi, Rabha, Garo and Lodha groups. On the contrary, this haplotype is probably absent in the high caste groups, Rarhi Brahmin and Vaidya, and is relatively infrequent in Jalia Kaibarta, a scheduled caste of the south-western part of the state. The Km1 allele is also high in frequency among Rajbanshi, Rabha, Garo and Munda in comparison with Rarhi Brahmin and Vaidya, suggesting the former four groups' strong Mongoloid affiliation. This survey signifies that there is considerable variation in the extent of Mongoloid admixture in Bengali populations. Such admixture is not restricted in specific social class either. It further demonstrates that heterogeneity of the genetic structure of Bengali populations do not correspond to the present social ranking on the basis of caste hierarchy.

Precision pointing and control of flexible spacecraft

NASA Technical Reports Server (NTRS)

Bantell, M. H., Jr.

1987-01-01

The problem and long term objectives for the precision pointing and control of flexible spacecraft are given. The four basic objectives are stated in terms of two principle tasks. Under Task 1, robust low order controllers, improved structural modeling methods for control applications and identification methods for structural dynamics are being developed. Under Task 2, a lab test experiment for verification of control laws and system identification algorithms is being developed. For Task 1, work has focused on robust low order controller design and some initial considerations for structural modeling in control applications. For Task 2, work has focused on experiment design and fabrication, along with sensor selection and initial digital controller implementation. Conclusions are given.

Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

The effect of charge-introduction mutations on E. coli thioredoxin stability.

PubMed

Perez-Jimenez, Raul; Godoy-Ruiz, Raquel; Ibarra-Molero, Beatriz; Sanchez-Ruiz, Jose M

2005-04-01

Technological applications of proteins are often hampered by their low-stability and, consequently, the development of procedures for protein stabilization is of considerable biotechnological interest. Here, we use simple electrostatics to determine positions in E. coli thioredoxin at which mutations that introduce new charged residues are expected to lead to stability enhancement. We also obtain the corresponding mutants and characterize their stability using differential scanning calorimetry. The results are interpreted in terms of the accessibility in the native structure of the mutated residues and the potential effect of the mutations on the residual structure of the denatured state.

Magnetic Ordering in Sr 3YCo 4O 10+x

DOE PAGES

Kishida, Takayoshi; Kapetanakis, Myron D.; Yan, Jiaqiang; ...

2016-01-28

Transition-metal oxides often exhibit complex magnetic behavior due to the strong interplay between atomic-structure, electronic and magnetic degrees of freedom. Cobaltates, especially, exhibit complex behavior because of cobalt’s ability to adopt various valence and spin state configurations. The case of the oxygen-deficient perovskite Sr 3YCo 4O 10+x (SYCO) has gained considerable attention because of persisting uncertainties about its structure and the origin of the observed room temperature ferromagnetism. Here we report a combined investigation of SYCO using aberration-corrected scanning transmission electron microscopy and density functional theory calculations.

Structure and management of tuberculosis control programs in fragile states--Afghanistan, DR Congo, Haiti, Somalia.

PubMed

Mauch, Verena; Weil, Diana; Munim, Aayid; Boillot, Francois; Coninx, Rudi; Huseynova, Sevil; Powell, Clydette; Seita, Akihiro; Wembanyama, Henriette; van den Hof, Susan

2010-07-01

Health care delivery is particularly problematic in fragile states often connected with increased incidence of communicable diseases, among them tuberculosis. This article draws upon experiences in tuberculosis control in four fragile states from which four lessons learned were derived. A structured inventory to extract common themes specific for TB control in fragile states was conducted among twelve providers of technical assistance who have worked in fragile states. The themes were applied to the TB control programs of Afghanistan, DR Congo, Haiti and Somalia during the years 2000-2006. Case notifications and treatment outcomes have increased in all four countries since 2003 (treatment success rates 81-90%). Access to care and case detection however have remained insufficient (case detection rates 39-62%); There are four lessons learned: 1. TB control programs can function in fragile states. 2. National program leadership and stewardship are essential for quality and sustained TB control. 3. Partnerships with non-governmental providers are vital for continuous service delivery; 4. TB control programs in fragile states require consistent donor support. Despite challenges in management, coordination, security, logistics and funding, TB control programs can function in fragile states, but face considerable problems in access to diagnosis and treatment and therefore case detection. Copyright (c) 2010 Elsevier Ireland Ltd. All rights reserved.

The dewetting properties of lotus leaves.

PubMed

Zhang, Jihua; Sheng, Xianliang; Jiang, Lei

2009-02-03

The high dewetting abilities of lotus leaves can be transited to a complete wetting state by soaking the leaves in water at a depth of 50 cm for 2 h. However, after being dried by N2 gas, the high dewetting behavior of lotus leaves may be mostly restored. This indicates that experimental procedure might considerably affect the dewetting abilities of lotus leaves. To discover the mechanism underlying this interesting dewetting phenomena, the dewetting force was used to characterize the dewetting abilities of surfaces, and model studies to mimic the papillae were done. Surface hydrophobicity, sizes, rise angles, and secondary structures of the models' sides affected their dewetting force with water. So we suggested that the dewetting states, Cassie or Wenzel's state, of lotus surfaces depend much on the depth of water, i.e., the hydraulic pressure. On the other hand, the primary structures of papillae in Cassie's state led to a high receding angle with respect to the plane of the leaf during the dewetting measurement. The secondary structures and micro/nano arrays of papillae increased the dewetting abilities of lotus leaves, since no water intruded between papillae. However, the structures of papillae in Wenzle's state significantly reduced the dewetting abilities of lotus leaves after being soaked at a depth of 50 cm for 2 h. Therefore, as for novel designs of microdevices floating on water, including the use of the high dewetting properties of suphydrophobic materials, surface (primary or secondary) microstructure and external pressure, such as static hydraulic pressure, must be taken into account.

Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes.

PubMed

Formoso, Elena; Matxain, Jon M; Lopez, Xabier; York, Darrin M

2010-06-03

The mechanisms of enzymes are intimately connected with their overall structure and dynamics in solution. Experimentally, it is considerably challenging to provide detailed atomic level information about the conformational events that occur at different stages along the chemical reaction path. Here, theoretical tools may offer new potential insights that complement those obtained from experiments that may not yield an unambiguous mechanistic interpretation. In this study, we apply molecular dynamics simulations of bovine pancreatic ribonuclease A, an archetype ribonuclease, to study the conformational dynamics, structural relaxation, and differential solvation that occur at discrete stages of the transesterification and cleavage reaction. Simulations were performed with explicit solvation with rigorous electrostatics and utilize recently developed molecular mechanical force field parameters for transphosphorylation and hydrolysis transition state analogues. Herein, we present results for the enzyme complexed with the dinucleotide substrate cytidilyl-3',5'-adenosine (CpA) in the reactant, and transphosphorylation and hydrolysis transition states. A detailed analysis of active site structures and hydrogen-bond patterns is presented and compared. The integrity of the overall backbone structure is preserved in the simulations and supports a mechanism whereby His12 stabilizes accumulating negative charge at the transition states through hydrogen-bond donation to the nonbridge oxygens. Lys41 is shown to be highly versatile along the reaction coordinate and can aid in the stabilization of the dianionic transition state, while being poised to act as a general acid catalyst in the hydrolysis step.

Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease A - CpA and Transition State-like Complexes

PubMed Central

Formoso, Elena; Matxain, Jon M.; Lopez, Xabier; York, Darrin M.

2010-01-01

The mechanisms of enzymes are intimately connected with their overall structure and dynamics in solution. Experimentally it is considerably challenging to provide detailed atomic level information about the conformational events that occur at different stages along the chemical reaction path. Here, theoretical tools may offer new potential insights that complement those obtained from experiments that may not yield an unambiguous mechanistic interpretation. In this study we apply molecular dynamics simulations of bovine pancreatic ribonuclease A, an archetype ribonuclease, in order to study the conformational dynamics, structural relaxation, and differential solvation that occurs at discreet stages of the transesterification and cleavage reaction. Simulations were performed with explicit solvation with rigorous electrostatics, and utilize recently developed molecular mechanical force field parameters for transphosphorylation and hydrolysis transition state analogs. Herein, we present results for the enzyme complexed with the dinucleotide substrate cytidilyl-3′,5′-adenosine (CpA) in the reactant, and transphosphorylation and hydrolysis transition states. A detailed analysis of active site structures and hydrogen bond patterns are presented and compared. The integrity of the overall backbone structure is preserved in the simulations, and support a mechanism whereby His12 stabilizes accumulating negative charge at the transition states through hydrogen bond donation to the non-bridge oxygens. Lys41 is shown to be highly versatile along the reaction coordinate, and can aid in the stabilization of the dianionic transition state, while being poised to act as a general acid catalyst in the hydrolysis step. PMID:20455590

Spin-resolved band structure of a densely packed Pb monolayer on Si(111)

NASA Astrophysics Data System (ADS)

Brand, C.; Muff, S.; Fanciulli, M.; Pfnür, H.; Tringides, M. C.; Dil, J. H.; Tegenkamp, C.

2017-07-01

Monolayer structures of Pb on Si(111) attracted recently considerable interest as superconductivity was found in these truly two-dimensional (2D) structures. In this study, we analyzed the electronic surface band structure of the so-called striped incommensurate Pb phase with 4/3 ML coverage by means of spin-resolved photoemission spectroscopy. Our results fully agree with density functional theory calculations done by Ren et al. [Phys. Rev. B 94, 075436 (2016), 10.1103/PhysRevB.94.075436]. We observe a local Zeeman-type splitting of a fully occupied and spin-polarized surface band at the K¯√{3} points. The growth of this densely packed Pb structure results in the formation of imbalanced rotational domains, which triggered the detection of C3 v symmetry forbidden spin components for surface states around the Fermi energy. Moreover, the Fermi surface of the metallic surface state of this phase is Rashba spin split and revealed a pronounced warping. However, the 2D nesting vectors are incommensurate with the atomic structure, thus keeping this system rather immune against charge density wave formation and possibly enabling a superconducting behavior.

Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops

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

Kwon, Young Do; Finzi, Andrés; Wu, Xueling

2013-03-04

The HIV-1 envelope (Env) spike (gp120{sub 3}/gp41{sub 3}) undergoes considerable structural rearrangements to mediate virus entry into cells and to evade the host immune response. Engagement of CD4, the primary human receptor, fixes a particular conformation and primes Env for entry. The CD4-bound state, however, is prone to spontaneous inactivation and susceptible to antibody neutralization. How does unliganded HIV-1 maintain CD4-binding capacity and regulate transitions to the CD4-bound state? To define this mechanistically, we determined crystal structures of unliganded core gp120 from HIV-1 clades B, C, and E. Notably, all of these unliganded HIV-1 structures resembled the CD4-bound state. Conformationalmore » fixation with ligand selection and thermodynamic analysis of full-length and core gp120 interactions revealed that the tendency of HIV-1 gp120 to adopt the CD4-bound conformation was restrained by the V1/V2- and V3-variable loops. In parallel, we determined the structure of core gp120 in complex with the small molecule, NBD-556, which specifically recognizes the CD4-bound conformation of gp120. Neutralization by NBD-556 indicated that Env spikes on primary isolates rarely assume the CD4-bound conformation spontaneously, although they could do so when quaternary restraints were loosened. Together, the results suggest that the CD4-bound conformation represents a 'ground state' for the gp120 core, with variable loop and quaternary interactions restraining unliganded gp120 from 'snapping' into this conformation. A mechanism of control involving deformations in unliganded structure from a functionally critical state (e.g., the CD4-bound state) provides advantages in terms of HIV-1 Env structural diversity and resistance to antibodies and inhibitors, while maintaining elements essential for entry.« less

Interrelation of structure and operational states in cascading failure of overloading lines in power grids

NASA Astrophysics Data System (ADS)

Xue, Fei; Bompard, Ettore; Huang, Tao; Jiang, Lin; Lu, Shaofeng; Zhu, Huaiying

2017-09-01

As the modern power system is expected to develop to a more intelligent and efficient version, i.e. the smart grid, or to be the central backbone of energy internet for free energy interactions, security concerns related to cascading failures have been raised with consideration of catastrophic results. The researches of topological analysis based on complex networks have made great contributions in revealing structural vulnerabilities of power grids including cascading failure analysis. However, existing literature with inappropriate assumptions in modeling still cannot distinguish the effects between the structure and operational state to give meaningful guidance for system operation. This paper is to reveal the interrelation between network structure and operational states in cascading failure and give quantitative evaluation by integrating both perspectives. For structure analysis, cascading paths will be identified by extended betweenness and quantitatively described by cascading drop and cascading gradient. Furthermore, the operational state for cascading paths will be described by loading level. Then, the risk of cascading failure along a specific cascading path can be quantitatively evaluated considering these two factors. The maximum cascading gradient of all possible cascading paths can be used as an overall metric to evaluate the entire power grid for its features related to cascading failure. The proposed method is tested and verified on IEEE30-bus system and IEEE118-bus system, simulation evidences presented in this paper suggests that the proposed model can identify the structural causes for cascading failure and is promising to give meaningful guidance for the protection of system operation in the future.

Impact of Coulomb potential on peak structures arising in momentum and low-energy photoelectron spectra produced in strong-field ionization of laser-irradiated atoms

NASA Astrophysics Data System (ADS)

Pyak, P. E.; Usachenko, V. I.

2018-03-01

The phenomenon of pronounced peak structure(s) of longitudinal momentum distributions as well as a spike-like structure of low-energy spectra of photoelectrons emitted from laser-irradiated Ar and Ne atoms in a single ionization process is theoretically studied in the tunneling and multiphoton regimes of ionization. The problem is addressed assuming only the direct above-threshold ionization (ATI) as a physical mechanism underlying the phenomenon under consideration (viz. solely contributing to observed photoelectron momentum distributions (PMD)) and using the Coulomb-Volkov (CV) ansatz within the frame of conventional strong-field approximation (SFA) applied in the length-gauge formulation. The developed CV-SFA approach also incorporates the density functional theory essentially exploited for numerical composition of initial (laser-free) atomic state(s) constructed from atomic orbitals of Gaussian type. Our presented CV-SFA based (and laser focal-volume averaged) calculation results proved to be well reproducing both the pronounced double-peak and/or ATI-like multi-peak structure(s) experimentally observed in longitudinal PMD under conditions of tunneling and/or multiphoton regime, respectively. In addition, our CV-SFA results presented for tunneling regime also suggest and remarkably reproduce a pronounced structure observed in relevant experiments as a ‘spike-like’ enhanced maximum arising in low-energy region (around the value of about 1 eV) of photoelectron spectra. The latter consistency allows to identify and interpret these results as the so-called low-energy structure (LES) since the phenomenon proved to appear as the most prominent if the influence of Coulomb potential on photoelectron continuum states is maximally taken into account under calculations (viz. if the parameter Z in CV’s functions is put equal to 1). Moreover, the calculated LES proved to correspond (viz., established as closely related) to the mentioned double-peak structure arising in the low-momentum region ({p}| | ≤slant | 0.2| a.u.) of longitudinal PMDs calculated under condition of the tunneling regime. Thus, the phenomena under consideration can be well understood and adequately interpreted beyond the terms and/or concepts of various different alternative strong-field approaches and models (such as e.g., extensively invoked and exploited nowadays though, more sophisticated SFA-based ‘rescattering’ mechanism) compared to which, the currently applied CV-SFA model (through the same underlying physical mechanism of solely direct ATI suggested) is additionally able to provide and reveal an intimate and transparent interrelation between the phenomena of LES and double-peak structure arising in PMDs observed in the tunneling regime.

[Fundamentals of plasma chemistry and its application to drug engineering].

PubMed

Kuzuya, M

1996-04-01

In this review, our novel research works in both low temperature plasma chemistry and solid state plasma chemistry were described. As for low temperature plasma, the ESR study on plasma-induced radicals of several selected conventional polymers was shown including the detailed analyses of the radical structure and the mechanism by which the radicals were formed on typical degradable methacrylic polymers and cross-linkable polystyrene. One of the pharmaceutical applications of the plasma processing for drug delivery system (DDS) was also described, which includes the preparations of double-compressed tablet consisting of drugs as a core material and various types of polymers as a wall material followed by plasma-irradiation on such a tablet. As for solid state plasma, the detailed reaction mechanism of solid state mechanochemical polymerization was shown including the solid state single electron transfer and the special feature of the resulting polymers. The structural criteria for polymerizable monomer derived from the quantum chemical considerations were also established. Based on the above findings, we synthesized various polymeric prodrugs by mechanochemical polymerization and studied the nature of hydrolyses (drug release).

Tuning the metal-insulator transition in d1 and d2 perovskites by epitaxial strain: A first-principles-based study

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dymkowski, Krzysztof; Ederer, Claude

2016-12-01

We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d1 and d2 electron configurations of the transition metal (TM) cation. We first discuss the general trends expected from the changes in the crystal-field splitting and in the hopping parameters that are induced by epitaxial strain. We argue that the strain-induced crystal-field splitting generally favors the Mott-insulating state, whereas the strain-induced changes in the hopping parameters favor the metallic state under compressive strain and the insulating state under tensile strain. Thus the two effects can effectively cancel each other under compressive strain, while they usually cooperate under tensile strain, in this case favoring the insulating state. We then validate these general considerations by performing electronic structure calculations for several d1 and d2 perovskites, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We isolate the individual effects of strain-induced changes in either hopping or crystal-field by performing DMFT calculations where we fix one type of parameter to the corresponding unstrained DFT values. These calculations confirm our general considerations for SrVO3 (d1) and LaVO3 (d2), whereas the case of LaTiO3 (d1) is distinctly different, due to the strong effect of the octahedral tilt distortion in the underlying perovskite crystal structure. Our results demonstrate the possibility to tune the electronic properties of correlated TM oxides by using epitaxial strain, which allows to control the strength of electronic correlations and the vicinity to the Mott MIT.

Etched distributed Bragg reflectors as three-dimensional photonic crystals: photonic bands and density of states.

PubMed

Pavarini, E; Andreani, L C

2002-09-01

The photonic band dispersion and density of states (DOS) are calculated for the three-dimensional (3D) hexagonal structure corresponding to a distributed Bragg reflector patterned with a 2D triangular lattice of circular holes. Results for the Si/SiO(2) and GaAs/Al(x)Ga(1-x)As systems determine the optimal parameters for which a gap in the 2D plane occurs and overlaps the 1D gap of the multilayer. The DOS is considerably reduced in correspondence with the overlap of 2D and 1D gaps. Also, the local density of states (i.e., the DOS weighted with the squared electric field at a given point) has strong variations depending on the position. Both results imply substantial changes of spontaneous emission rates and patterns for a local emitter embedded in the structure and make this system attractive for the fabrication of a 3D photonic crystal with controlled radiative properties.

Robustness of multidimensional Brownian ratchets as directed transport mechanisms.

PubMed

González-Candela, Ernesto; Romero-Rochín, Víctor; Del Río, Fernando

2011-08-07

Brownian ratchets have recently been considered as models to describe the ability of certain systems to locate very specific states in multidimensional configuration spaces. This directional process has particularly been proposed as an alternative explanation for the protein folding problem, in which the polypeptide is driven toward the native state by a multidimensional Brownian ratchet. Recognizing the relevance of robustness in biological systems, in this work we analyze such a property of Brownian ratchets by pushing to the limits all the properties considered essential to produce directed transport. Based on the results presented here, we can state that Brownian ratchets are able to deliver current and locate funnel structures under a wide range of conditions. As a result, they represent a simple model that solves the Levinthal's paradox with great robustness and flexibility and without requiring any ad hoc biased transition probability. The behavior of Brownian ratchets shown in this article considerably enhances the plausibility of the model for at least part of the structural mechanism behind protein folding process.

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

PubMed Central

Sun, Ce; Paulauskas, Tadas; Sen, Fatih G.; Lian, Guoda; Wang, Jinguo; Buurma, Christopher; Chan, Maria K. Y.; Klie, Robert F.; Kim, Moon J.

2016-01-01

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis. PMID:27255415

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

DOE PAGES

Sun, Ce; Paulauskas, Tadas; Sen, Fatih G.; ...

2016-06-03

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/ (110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocationmore » cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. In conclusion, this report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.« less

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

PubMed

Spyrakis, Francesca; Cavasotto, Claudio N

2015-10-01

Structure-based virtual screening is currently an established tool in drug lead discovery projects. Although in the last years the field saw an impressive progress in terms of algorithm development, computational performance, and retrospective and prospective applications in ligand identification, there are still long-standing challenges where further improvement is needed. In this review, we consider the conceptual frame, state-of-the-art and recent developments of three critical "structural" issues in structure-based drug lead discovery: the use of homology modeling to accurately model the binding site when no experimental structures are available, the necessity of accounting for the dynamics of intrinsically flexible systems as proteins, and the importance of considering active site water molecules in lead identification and optimization campaigns. Copyright © 2015 Elsevier Inc. All rights reserved.

Noncentrosymmetric superconductor BeAu

NASA Astrophysics Data System (ADS)

Amon, A.; Svanidze, E.; Cardoso-Gil, R.; Wilson, M. N.; Rosner, H.; Bobnar, M.; Schnelle, W.; Lynn, J. W.; Gumeniuk, R.; Hennig, C.; Luke, G. M.; Borrmann, H.; Leithe-Jasper, A.; Grin, Yu.

2018-01-01

Mixed spin-singlet and spin-triplet pairing can occur in noncentrosymmetric superconductors. In this respect, a comprehensive characterization of the noncentrosymmetric superconductor BeAu was carried out. It was established that BeAu undergoes a structural phase transition from a low-temperature noncentrosymmetric FeSi structure type to a high-temperature centrosymmetric structure in the CsCl type at Ts=860 K. The low-temperature modification exhibits a superconducting transition below Tc=3.3 K. The values of lower (Hc1=32 Oe) and upper (Hc2=335 Oe) critical fields are rather small, confirming that this type-II (κG-L=2.3 ) weakly coupled (λe-p=0.5 ,Δ Ce/γnTc≈1.26 ) superconductor can be well understood within the Bardeen-Cooper-Schrieffer theory. The muon spin relaxation analysis indicates that the time-reversal symmetry is preserved when the superconducting state is entered, supporting conventional superconductivity in BeAu. From the density functional band structure calculations, a considerable contribution of the Be electrons to the superconducting state was established. On average, a rather small mass renormalization was found, consistent with the experimental data.

Interferons and Their Receptors in Birds: A Comparison of Gene Structure, Phylogenetic Analysis, and Cross Modulation

PubMed Central

Zhou, Hao; Chen, Shun; Wang, Mingshu; Cheng, Anchun

2014-01-01

Interferon may be thought of as a key, with the interferon receptor as the signal lock: Crosstalk between them maintains their balance during viral infection. In this review, the protein structure of avian interferon and the interferon receptor are discussed, indicating remarkable similarity between different species. However, the structures of the interferon receptors are more sophisticated than those of the interferons, suggesting that the interferon receptor is a more complicated signal lock system and has considerable diversity in subtypes or structures. Preliminary evolutionary analysis showed that the subunits of the interferon receptor formed a distinct clade, and the orthologs may be derived from the same ancestor. Furthermore, the development of interferons and interferon receptors in birds may be related to an animal’s age and the maintenance of a balanced state. In addition, the equilibrium between interferon and its receptor during pathological and physiological states revealed that the virus and the host influence this equilibrium. Birds could represent an important model for studies on interferon’s antiviral activities and may provide the basis for new antiviral strategies. PMID:25405736

State and non-state mental health service collaboration in a South African district: a mixed methods study.

PubMed

Janse van Rensburg, André; Petersen, Inge; Wouters, Edwin; Engelbrecht, Michelle; Kigozi, Gladys; Fourie, Pieter; van Rensburg, Dingie; Bracke, Piet

2018-05-01

The Life Esidimeni tragedy in South Africa showed that, despite significant global gains in recognizing the salience of integrated public mental health care during the past decade, crucial gaps remain. State and non-state mental health service collaboration is a recognized strategy to increase access to care and optimal use of community resources, but little evidence exist about how it unfolds in low- to middle-income countries. South Africa's Mental Health Policy Framework and Strategic Plan 2013-20 (MHPF) underlines the importance of collaborative public mental health care, though it is unclear how and to what extent this happens. The aim of the study was to explore the extent and nature of state and non-state mental health service collaboration in the Mangaung Metropolitan District, Free State, South Africa. The research involved an equal status, sequential mixed methods design, comprised of social network analysis (SNA) and semi-structured interviews. SNA-structured interviews were conducted with collaborating state and non-state mental health service providers. Semi-structured interviews were conducted with collaborating partners and key stake holders. Descriptive network analyses of the SNA data were performed with Gephi, and thematic analysis of the semi-structured interview data were performed in NVivo. SNA results suggested a fragmented, hospital centric network, with low average density and clustering, and high authority and influence of a specialist psychiatric hospital. Several different types of collaborative interactions emerged, of which housing and treatment adherence a key point of collaboration. Proportional interactions between state and non-state services were low. Qualitative data expanded on these findings, highlighting the range of available mental health services, and pointed to power dynamics as an important consideration in the mental health service network. The fostering of a well-integrated system of care as proposed in the MHPF requires inter-institutional arrangements that include both clinical and social facets of care, and improvements in local governance.

A cavitation transition in the energy landscape of simple cohesive liquids and glasses

NASA Astrophysics Data System (ADS)

Altabet, Y. Elia; Stillinger, Frank H.; Debenedetti, Pablo G.

2016-12-01

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρS. The tensile limit at ρS is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρS is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherent structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.

Structural considerations for solar installers : an approach for small, simplified solar installations or retrofits.

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

Richards, Elizabeth H.; Schindel, Kay; Bosiljevac, Tom

2011-12-01

Structural Considerations for Solar Installers provides a comprehensive outline of structural considerations associated with simplified solar installations and recommends a set of best practices installers can follow when assessing such considerations. Information in the manual comes from engineering and solar experts as well as case studies. The objectives of the manual are to ensure safety and structural durability for rooftop solar installations and to potentially accelerate the permitting process by identifying and remedying structural issues prior to installation. The purpose of this document is to provide tools and guidelines for installers to help ensure that residential photovoltaic (PV) power systemsmore » are properly specified and installed with respect to the continuing structural integrity of the building.« less

QSPR analysis of the partitioning of vaporous chemicals in a water-gas phase system and the water solubility of liquid and solid chemicals on the basis of fragment and physicochemical similarity and hybot descriptors.

PubMed

Raevsky, O; Andreeva, E; Raevskaja, O; Skvortsov, V; Schaper, K

2005-01-01

QSPR analyses of the solubility in water of 558 vapors, 786 liquids and 2045 solid organic neutral chemicals and drugs are presented. Simultaneous consideration of H-bond acceptor and donor factors leads to a good description of the solubility of vapors and liquids. A volume-related term was found to have an essential negative contribution to the solubility of liquids. Consideration of polarizability, H-bond acceptor and donor factors and indicators for a few functional groups, as well as the experimental solubility values of structurally nearest neighbors yielded good correlations for liquids. The application of Yalkowsky's "General Solubility Equation" to 1063 solid chemicals and drugs resulted in a correlation of experimental vs calculated log S values with only modest statistical criteria. Two approaches to derive predictive models for solubility of solid chemicals and drugs were tested. The first approach was based on the QSPR for liquids together with indicator variables for different functional groups. Furthermore, a calculation of enthalpies for intermolecular complexes in crystal lattices, based on new H-bond potentials, was carried out for the better consideration of essential solubility- decreasing effects in the solid state, as compared with the liquid state. The second approach was based on a combination of similarity considerations and traditional QSPR. Both approaches lead to high quality predictions with average absolute errors on the level of experimental log S determination.

Tertiary structural propensities reveal fundamental sequence/structure relationships.

PubMed

Zheng, Fan; Zhang, Jian; Grigoryan, Gevorg

2015-05-05

Extracting useful generalizations from the continually growing Protein Data Bank (PDB) is of central importance. We hypothesize that the PDB contains valuable quantitative information on the level of local tertiary structural motifs (TERMs). We show that by breaking a protein structure into its constituent TERMs, and querying the PDB to characterize the natural ensemble matching each, we can estimate the compatibility of the structure with a given amino acid sequence through a metric we term "structure score." Considering submissions from recent Critical Assessment of Structure Prediction (CASP) experiments, we found a strong correlation (R = 0.69) between structure score and model accuracy, with poorly predicted regions readily identifiable. This performance exceeds that of leading atomistic statistical energy functions. Furthermore, TERM-based analysis of two prototypical multi-state proteins rapidly produced structural insights fully consistent with prior extensive experimental studies. We thus find that TERM-based analysis should have considerable utility for protein structural biology. Copyright © 2015 Elsevier Ltd. All rights reserved.

Multipoint entanglement in disordered systems

NASA Astrophysics Data System (ADS)

Magán, Javier M.; Paganelli, Simone; Oganesyan, Vadim

2017-02-01

We develop an approach to characterize excited states of disordered many-body systems using spatially resolved structures of entanglement. We show that the behavior of the mutual information (MI) between two parties of a many-body system can signal a qualitative difference between thermal and localized phases - MI is finite in insulators while it approaches zero in the thermodynamic limit in the ergodic phase. Related quantities, such as the recently introduced Codification Volume (CV), are shown to be suitable to quantify the correlation length of the system. These ideas are illustrated using prototypical non-interacting wavefunctions of localized and extended particles and then applied to characterize states of strongly excited interacting spin chains. We especially focus on evolution of spatial structure of quantum information between high temperature diffusive and many-body localized (MBL) phases believed to exist in these models. We study MI as a function of disorder strength both averaged over the eigenstates and in time-evolved product states drawn from continuously deformed family of initial states realizable experimentally. As expected, spectral and time-evolved averages coincide inside the ergodic phase and differ significantly outside. We also highlight dispersion among the initial states within the localized phase - some of these show considerable generation and delocalization of quantum information.

Absorption and luminescence spectroscopy of mass-selected flavin adenine dinucleotide mono-anions

NASA Astrophysics Data System (ADS)

Giacomozzi, L.; Kjær, C.; Langeland Knudsen, J.; Andersen, L. H.; Brøndsted Nielsen, S.; Stockett, M. H.

2018-06-01

We report the absorption profile of isolated Flavin Adenine Dinucleotide (FAD) mono-anions recorded using photo-induced dissociation action spectroscopy. In this charge state, one of the phosphoric acid groups is deprotonated and the chromophore itself is in its neutral oxidized state. These measurements cover the first four optical transitions of FAD with excitation energies from 2.3 to 6.0 eV (210-550 nm). The S0 → S2 transition is strongly blue shifted relative to aqueous solution, supporting the view that this transition has a significant charge-transfer character. The remaining bands are close to their solution-phase positions. This confirms that the large discrepancy between quantum chemical calculations of vertical transition energies and solution-phase band maxima cannot be explained by solvent effects. We also report the luminescence spectrum of FAD mono-anions in vacuo. The gas-phase Stokes shift for S1 is 3000 cm-1, which is considerably larger than any previously reported for other molecular ions and consistent with a significant displacement of the ground and excited state potential energy surfaces. Consideration of the vibronic structure is thus essential for simulating the absorption and luminescence spectra of flavins.

Investigation of the asymptotic state of rotating turbulence using large-eddy simulation

NASA Technical Reports Server (NTRS)

Squires, Kyle D.; Chasnov, Jeffrey R.; Mansour, Nagi N.; Cambon, Claude

1993-01-01

Study of turbulent flows in rotating reference frames has long been an area of considerable scientific and engineering interest. Because of its importance, the subject of turbulence in rotating reference frames has motivated over the years a large number of theoretical, experimental, and computational studies. The bulk of these previous works has served to demonstrate that the effect of system rotation on turbulence is subtle and remains exceedingly difficult to predict. A rotating flow of particular interest in many studies, including the present work, is examination of the effect of solid-body rotation on an initially isotropic turbulent flow. One of the principal reasons for the interest in this flow is that it represents the most basic turbulent flow whose structure is altered by system rotation but without the complicating effects introduced by mean strains or flow inhomogeneities. The assumption of statistical homogeneity considerably simplifies analysis and computation. The principal objective of the present study has been to examine the asymptotic state of solid-body rotation applied to an initially isotropic, high Reynolds number turbulent flow. Of particular interest has been to determine the degree of two-dimensionalization and the existence of asymptotic self-similar states in homogeneous rotating turbulence.

Population structure and strong divergent selection shape phenotypic diversification in maize landraces.

PubMed

Pressoir, G; Berthaud, J

2004-02-01

To conserve the long-term selection potential of maize, it is necessary to investigate past and present evolutionary processes that have shaped quantitative trait variation. Understanding the dynamics of quantitative trait evolution is crucial to future crop breeding. We characterized population differentiation of maize landraces from the State of Oaxaca, Mexico for quantitative traits and molecular markers. Qst values were much higher than Fst values obtained for molecular markers. While low values of Fst (0.011 within-village and 0.003 among-villages) suggest that considerable gene flow occurred among the studied populations, high levels of population differentiation for quantitative traits were observed (ie an among-village Qst value of 0.535 for kernel weight). Our results suggest that although quantitative traits appear to be under strong divergent selection, a considerable amount of gene flow occurs among populations. Furthermore, we characterized nonproportional changes in the G matrix structure both within and among villages that are consequences of farmer selection. As a consequence of these differences in the G matrix structure, the response to multivariate selection will be different from one population to another. Large changes in the G matrix structure could indicate that farmers select for genes of major and pleiotropic effect. Farmers' decision and selection strategies have a great impact on phenotypic diversification in maize landraces.

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

Cada, Glenn F; Bevelhimer, Mark S

The development of hydrokinetic (HK) energy projects is under consideration at over 150 sites in large rivers in the United States, including the Mississippi, Ohio, Tennessee, and Atchafalaya Rivers. These waterbodies support numerous fish species that might interact with the HK projects in a variety of ways, e.g., by attraction to or avoidance of project structures. Although many fish species inhabit these rivers (about 172 species in the Mississippi River alone), not all of them will encounter the HK projects. Some species prefer low-velocity, backwater habitats rather than the high-velocity, main channel areas that would be the best sites formore » HK. Other, riverbank-oriented species are weak swimmers or too small to inhabit the main channel for significant periods of time. Some larger, main channel fish species are not known to be attracted to structures. Based on a consideration of habitat preferences, size/swim speed, and behavior, fish species that are most likely to be attracted to HK structures in the main channel include carps, suckers, catfish, white bass, striped bass, smallmouth bass, spotted bass, and sauger. Proper siting of the project in order to avoid sensitive fish populations, backwater and fish nursery habitat areas, and fish migration corridors will likely minimize concerns about fish attraction to or avoidance of HK structures.« less

Investigation of contact acoustic nonlinearities on metal and composite airframe structures via intensity based health monitoring.

PubMed

Romano, P Q; Conlon, S C; Smith, E C

2013-01-01

Nonlinear structural intensity (NSI) and nonlinear structural surface intensity (NSSI) based damage detection techniques were improved and extended to metal and composite airframe structures. In this study, the measurement of NSI maps at sub-harmonic frequencies was completed to provide enhanced understanding of the energy flow characteristics associated with the damage induced contact acoustic nonlinearity mechanism. Important results include NSI source localization visualization at ultra-subharmonic (nf/2) frequencies, and damage detection results utilizing structural surface intensity in the nonlinear domain. A detection metric relying on modulated wave spectroscopy was developed and implemented using the NSSI feature. The data fusion of the intensity formulation provided a distinct advantage, as both the single interrogation frequency NSSI and its modulated wave extension (NSSI-MW) exhibited considerably higher sensitivities to damage than using single-sensor (strain or acceleration) nonlinear detection metrics. The active intensity based techniques were also extended to composite materials, and results show both NSSI and NSSI-MW can be used to detect damage in the bond line of an integrally stiffened composite plate structure with high sensitivity. Initial damage detection measurements made on an OH-58 tailboom (Penn State Applied Research Laboratory, State College, PA) indicate the techniques can be transitioned to complex airframe structures achieving high detection sensitivities with minimal sensors and actuators.

Characterisation of transition state structures for protein folding using 'high', 'medium' and 'low' {Phi}-values.

PubMed

Geierhaas, Christian D; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

2008-03-01

It has been suggested that Phi-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Phi-values indicate almost completely folded regions in the TS, intermediate Phi-values regions with a detectable amount of structure and low Phi-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Phi-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Phi-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Phi-values can provide sufficient information for characterising the architecture of a TS for folding of a protein.

Characterisation of transition state structures for protein folding using ‘high’, ‘medium’ and ‘low’ Φ-values

PubMed Central

Geierhaas, Christian D.; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

2008-01-01

It has been suggested that Φ-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Φ-values indicate almost completely folded regions in the TS, intermediate Φ-values regions with a detectable amount of structure and low Φ-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Φ-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Φ-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Φ-values can provide sufficient information for characterising the architecture of a TS for folding of a protein. PMID:18299294

Machine Learning and Network Analysis of Molecular Dynamics Trajectories Reveal Two Chains of Red/Ox-specific Residue Interactions in Human Protein Disulfide Isomerase.

PubMed

Karamzadeh, Razieh; Karimi-Jafari, Mohammad Hossein; Sharifi-Zarchi, Ali; Chitsaz, Hamidreza; Salekdeh, Ghasem Hosseini; Moosavi-Movahedi, Ali Akbar

2017-06-16

The human protein disulfide isomerase (hPDI), is an essential four-domain multifunctional enzyme. As a result of disulfide shuffling in its terminal domains, hPDI exists in two oxidation states with different conformational preferences which are important for substrate binding and functional activities. Here, we address the redox-dependent conformational dynamics of hPDI through molecular dynamics (MD) simulations. Collective domain motions are identified by the principal component analysis of MD trajectories and redox-dependent opening-closing structure variations are highlighted on projected free energy landscapes. Then, important structural features that exhibit considerable differences in dynamics of redox states are extracted by statistical machine learning methods. Mapping the structural variations to time series of residue interaction networks also provides a holistic representation of the dynamical redox differences. With emphasizing on persistent long-lasting interactions, an approach is proposed that compiled these time series networks to a single dynamic residue interaction network (DRIN). Differential comparison of DRIN in oxidized and reduced states reveals chains of residue interactions that represent potential allosteric paths between catalytic and ligand binding sites of hPDI.

Subjective control and health among Mexican-origin elders in Mexico and the United States: structural considerations in comparative research.

PubMed

Angel, Ronald J; Angel, Jacqueline L; Hill, Terrence D

2009-05-01

This study examines the joint impact of psychological and structural factors on Mexican and Mexican American elders' sense of personal control over important aspects of their lives and health in Mexico and the United States. We employ the Mexican Health and Aging Study (MHAS) and the Hispanic Established Populations for Epidemiologic Studies of the Elderly (H-EPESE) to explore patterns of association among structural factors, personal characteristics, indicators of material and physical vulnerability, and expressed locus of control. The results suggest that an older individual's sense of personal control over important aspects of his or her life, including health, reflects real material and social resources in addition to individual predispositions. In Mexico, only the most privileged segment of the population has health insurance, and coverage increases one's sense of personal control. In the United States, on the other hand, Medicare guarantees basic coverage to the vast majority of Mexican Americans over 65, reducing its impact on one's sense of control. Psychological characteristics affect older individuals' sense of personal control over aspects of their health, but the effects are mediated by the economic and health services context in which they are expressed.

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

PubMed

Marchetti, Barbara; Karsili, Tolga N V; Ashfold, Michael N R; Domcke, Wolfgang

2016-07-27

The availability of non-radiative decay mechanisms by which photoexcited molecules can revert to their ground electronic state, without experiencing potentially deleterious chemical transformation, is fundamental to molecular photostability. This Perspective Article combines results of new ab initio electronic structure calculations and prior experimental data in an effort to systematise trends in the non-radiative decay following UV excitation of selected families of heterocyclic molecules. We start with the prototypical uni- and bicyclic molecules phenol and indole, and explore the structural and photophysical consequences of incorporating progressively more nitrogen atoms within the respective ring structures en route to the DNA bases thymine, cytosine, adenine and guanine. For each of the latter, we identify low energy non-radiative decay pathways via conical intersections with the ground state potential energy surface accessed by out-of-plane ring deformations. This is followed by summary descriptions and illustrations of selected rival (electron driven H atom transfer) non-radiative excited state decay processes that demand consideration once the nucleobases are merely components in larger biomolecular systems like nucleosides, and both individual and stacked base-pairs.

Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

DOE PAGES

Harrelson, Thomas F.; Cheng, Yongqiang Q.; Li, Jun; ...

2017-03-07

The greatest advantage of organic materials is the ability to synthetically tune desired properties. However, structural heterogeneity often obfuscates the relationship between chemical structure and functional properties. Inelastic neutron scattering (INS) is sensitive to both local structure and chemical environment and provides atomic level details that cannot be obtained through other spectroscopic or diffraction methods. INS data are composed of a density of vibrational states with no selection rules, which means that every structural configuration is equally weighted in the spectrum. This allows the INS spectrum to be quantitatively decomposed into different structural motifs. Here in this paper we presentmore » INS measurements of the semiconducting polymer P3HT doped with F4TCNQ supported by density functional theory calculations to identify two dominant families of undoped crystalline structures and one dominant doped structural motif, in spite of considerable heterogeneity. The differences between the undoped and doped structures indicate that P3HT side chains flatten upon doping.« less

Numerical investigation into thermal load responses of steel railway bridge

NASA Astrophysics Data System (ADS)

Saravana Raja Mohan, K.; Sreemathy, J. R.; Saravanan, U.

2017-07-01

Bridge design requires consideration of the effects produced by temperature variations and the resultant thermal gradients in the structure. Temperature fluctuation leads to expansion and contraction of bridges and these movements are taken care by providing expansion joints and bearings. Free movements of a member can be restrained by imposing certain boundary condition but at the same time considerable allowances should be made for the stresses resulting from this restrained condition since the additional deformations and stresses produced may affect the ultimate and serviceability limit states of the structure. If the reaction force generated by the restraints is very large, then its omission can lead to unsafe design. The principal objective of this research is to study the effects of temperature variation on stresses and deflection in a steel railway bridge. A numerical model, based on finite element analysis is presented for evaluating the thermal performance of the bridge. The selected bridge is analyzed and the temperature field distribution and the corresponding thermal stresses and strains are calculated using the finite element software ABAQUS. A thorough understanding of the thermal load responses of a structure will result in safer and dependable design practices.

Thermodynamic study of the native and phosphorylated regulatory domain of the CFTR

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

Marasini, Carlotta, E-mail: marasini@ge.ibf.cnr.it; Galeno, Lauretta; Moran, Oscar

2012-07-06

Highlights: Black-Right-Pointing-Pointer CFTR mutations produce cystic fibrosis. Black-Right-Pointing-Pointer Chloride transport depends on the regulatory domain phosphorylation. Black-Right-Pointing-Pointer Regulatory domain is intrinsically disordered. Black-Right-Pointing-Pointer Secondary structure and protein stability change upon phosphorylation. -- Abstract: The regulatory domain (RD) of the cystic fibrosis transmembrane conductance regulator (CFTR), the defective protein in cystic fibrosis, is the region of the channel that regulates the CFTR activity with multiple phosphorylation sites. This domain is an intrinsically disordered protein, characterized by lack of stable or unique tertiary structure. The disordered character of a protein is directly correlated with its function. The flexibility of RD may bemore » important for its regulatory role: the continuous conformational change may be necessary for the progressive phosphorylation, and thus activation, of the channel. However, the lack of a defined and stable structure results in a considerable limitation when trying to in build a unique molecular model for the RD. Moreover, several evidences indicate significant structural differences between the native, non-phosphorylated state, and the multiple phosphorylated state of the protein. The aim of our work is to provide data to describe the conformations and the thermodynamic properties in these two functional states of RD. We have done the circular dichroism (CD) spectra in samples with a different degree of phosphorylation, from the non-phosphorylated state to a bona fide completely phosphorylated state. Analysis of CD spectra showed that the random coil and {beta}-sheets secondary structure decreased with the polypeptide phosphorylation, at expenses of an increase of {alpha}-helix. This observation lead to interpret phosphorylation as a mechanism favoring a more structured state. We also studied the thermal denaturation curves of the protein in the two conditions, monitoring the changes of the mean residue ellipticity measured at 222 nm as a function of temperature, between 20 and 95 Degree-Sign C. The thermodynamic analysis of the denaturation curves shows that phosphorylation of the protein induces a state of lower stability of R domain, characterized by a lower transition temperature, and by a smaller Gibbs free energy difference between the native and the unfolded states.« less

Suppression of spin-state transition in epitaxially strained LaCoO3

NASA Astrophysics Data System (ADS)

Pinta, C.; Fuchs, D.; Merz, M.; Wissinger, M.; Arac, E.; v. Löhneysen, H.; Samartsev, A.; Nagel, P.; Schuppler, S.

2008-11-01

Epitaxial thin films of LaCoO3 (e-LCO) exhibit ferromagnetic order with a transition temperature TC=85K while polycrystalline thin LaCoO3 films (p-LCO) remain paramagnetic. The temperature-dependent spin-state structure for both e-LCO and p-LCO was studied by x-ray absorption spectroscopy at the CoL2,3 and OK edges. Considerable spectral redistributions over temperature are observed for p-LCO . The spectra for e-LCO , on the other hand, do not show any significant changes for temperatures between 30 and 450 K at both edges, indicating that the spin state remains constant and that the epitaxial strain inhibits any population of the low-spin (S=0) state with decreasing temperature. This observation identifies an important prerequisite for ferromagnetism in e-LCO thin films.

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

Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V.

Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of π-electrons in C{sub 6} rings to interbonds. A number of different undistorted and distorted structures are established both with aligned and with transversal mutual orientation of benzene and graphene. The vibronic interactions causing distortions of bound states are found, by using a combination of analytical and numerical considerations. This allows one to determine all electronic transitions of π-electrons without explicit numerical calculations of excited states, to find the conical intersections of potentials, and to show that themore » mechanism of distortions is the pseudo-Jahn-Teller effect. It is found that the aligned distorted benzene molecule placed between two graphene sheets makes a chemical bond with both of them, which may be used for fastening of graphene sheets together.« less

Governance and community benefit: are nonprofit hospitals good candidates for Sarbanes-Oxley type reforms?

PubMed

Alexander, Jeffrey A; Young, Gary J; Weiner, Bryan J; Hearld, Larry R

2008-04-01

Recent investigations into the activities of nonprofit hospitals have pointed to weak or lax governance on the part of some of these organizations. As a result of these events, various federal and state initiatives are now either under way or under discussion to strengthen the governance of hospitals and other nonprofit corporations through mandatory board structures and practices. However, despite policy makers' growing interest in these types of governance reforms, there is in fact little empirical evidence to support their contribution to the effectiveness of hospital boards. The purpose of this article is to report the results of a study examining the relationship between the structure and practices of nonprofit hospital boards relative to the hospital's provision of community benefits. Our results point to modest relationships between these sets of variables, suggesting considerable limitations to what federal and state policy makers can accomplish through legislative initiatives to improve the governance of nonprofit hospitals.

Theoretical study of photoinduced epoxidation of olefins catalyzed by ruthenium porphyrin.

PubMed

Ishikawa, Atsushi; Sakaki, Shigeyoshi

2011-05-12

Epoxidation of olefin by [Ru(TMP)(CO)(O)](-) (TMP = tetramesitylporphine), which is a key step of the photocatalyzed epoxidation of olefin by [Ru(TMP)(CO)], is studied mainly with the density functional theory (DFT) method, where [Ru(Por)(CO)] is employed as a model complex (Por = unsubstituted porphyrin). The CASSCF method was also used to investigate the electronic structure of important species in the catalytic cycle. In all of the ruthenium porphyrin species involved in the catalytic cycle, the weight of the main configuration of the CASSCF wave function is larger than 85%, suggesting that the static correlation is not very large. Also, unrestricted-DFT-calculated natural orbitals are essentially the same as CASSCF-calculated ones, here. On the basis of these results, we employed the DFT method in this work. Present computational results show characteristic features of this reaction, as follows: (i) The epoxidation reaction occurs via carboradical-type transition state. Neither carbocation-type nor concerted oxene-insertion-type character is observed in the transition state. (ii) Electron and spin populations transfer from the olefin moiety to the porphyrin ring in the step of the C-O bond formation. (iii) Electron and spin populations of the olefin and porphyrin moieties considerably change around the transition state. (iv) The atomic and spin populations of Ru change little in the reaction, indicating that the Ru center keeps the +II oxidation state in the whole catalytic cycle. (v) The stability of the olefin adduct [Ru(Por)(CO)(O)(olefin)](-) considerably depends on the kind of olefin, such as ethylene, n-hexene, and styrene. In particular, styrene forms a stable olefin adduct. And, (vi) interestingly, the difference in the activation barrier among these olefins is small in the quantitative level (within 5 kcal/mol), indicating that this catalyst can be applied to various substrates. This is because the stabilities and electronic structures of both the olefin adduct and the transition state are similarly influenced by the substituent of olefin.

Customizing model membranes and samples for NMR spectroscopic studies of complex membrane proteins.

PubMed

Sanders, C R; Oxenoid, K

2000-11-23

Both solution and solid state nuclear magnetic resonance (NMR) techniques for structural determination are advancing rapidly such that it is possible to contemplate bringing these techniques to bear upon integral membrane proteins having multiple transmembrane segments. This review outlines existing and emerging options for model membrane media for use in such studies and surveys the special considerations which must be taken into account when preparing larger membrane proteins for NMR spectroscopic studies.

Some consideration for evaluation of structural integrity of aging aircraft

NASA Astrophysics Data System (ADS)

Terada, Hiroyuki; Asada, Hiroo

The objective of this paper is to examine the achievement and the limitation of state-of-the-art of the methodology of damage tolerant design and the subjects to be solved for further improvement. The topics discussed are: the basic concept of full-scale fatigue testing, fracture mechanics applications, repair of detected damages, inspection technology, and determination of inspection intervals, reliability assessment for practical application, and the importance of various kinds of data acquisition.

Health sector reform in the Occupied Palestinian Territories (OPT): targeting the forest or the trees?

PubMed Central

GIACAMAN, RITA; ABDUL-RAHIM, HANAN F; WICK, LAURA

2006-01-01

Since the signing of the Oslo Peace Accords and the establishment of the Palestinian Authority in 1994, reform activities have targeted various spheres, including the health sector. Several international aid and UN organizations have been involved, as well as local and international non-governmental organizations, with considerable financial and technical investments. Although important achievements have been made, it is not evident that the quality of care has improved or that the most pressing health needs have been addressed, even before the second Palestinian Uprising that began in September 2000. The crisis of the Israeli re-invasion of Palestinian-controlled towns and villages since April 2002 and the attendant collapse of state structures and services have raised the problems to critical levels. This paper attempts to analyze some of the obstacles that have faced reform efforts. In our assessment, those include: ongoing conflict, frail Palestinian quasi-state structures and institutions, multiple and at times inappropriate donor policies and practices in the health sector, and a policy vacuum characterized by the absence of internal Palestinian debate on the type and direction of reform the country needs to take. In the face of all these considerations, it is important that reform efforts be flexible and consider realistically the political and economic contexts of the health system, rather than focus on mere narrow technical, managerial and financial solutions imported from the outside. PMID:12582108

Spontaneous emission from radiative chiral nematic liquid crystals at the photonic band-gap edge: an investigation into the role of the density of photon states near resonance.

PubMed

Mavrogordatos, Th K; Morris, S M; Wood, S M; Coles, H J; Wilkinson, T D

2013-06-01

In this article, we investigate the spontaneous emission properties of radiating molecules embedded in a chiral nematic liquid crystal, under the assumption that the electronic transition frequency is close to the photonic edge mode of the structure, i.e., at resonance. We take into account the transition broadening and the decay of electromagnetic field modes supported by the so-called "mirrorless"cavity. We employ the Jaynes-Cummings Hamiltonian to describe the electron interaction with the electromagnetic field, focusing on the mode with the diffracting polarization in the chiral nematic layer. As known in these structures, the density of photon states, calculated via the Wigner method, has distinct peaks on either side of the photonic band gap, which manifests itself as a considerable modification of the emission spectrum. We demonstrate that, near resonance, there are notable differences between the behavior of the density of states and the spontaneous emission profile of these structures. In addition, we examine in some detail the case of the logarithmic peak exhibited in the density of states in two-dimensional photonic structures and obtain analytic relations for the Lamb shift and the broadening of the atomic transition in the emission spectrum. The dynamical behavior of the atom-field system is described by a system of two first-order differential equations, solved using the Green's-function method and the Fourier transform. The emission spectra are then calculated and compared with experimental data.

Distinct molecular structures and hydrogen bond patterns of α,α-diethyl-substituted cyclic imide, lactam, and acetamide derivatives in the crystalline phase

NASA Astrophysics Data System (ADS)

Krivoshein, Arcadius V.; Ordonez, Carlos; Khrustalev, Victor N.; Timofeeva, Tatiana V.

2016-10-01

α,α-Dialkyl- and α-alkyl-α-aryl-substituted cyclic imides, lactams, and acetamides show promising anticonvulsant, anxiolytic, and anesthetic activities. While a number of crystal structures of various α-substituted cyclic imides, lactams, and acetamides were reported, no in-depth comparison of crystal structures and solid-state properties of structurally matched compounds have been carried out so far. In this paper, we report molecular structure and intermolecular interactions of three α,α-diethyl-substituted compounds - 3,3-diethylpyrrolidine-2,5-dione, 3,3-diethylpyrrolidin-2-one, and 2,2-diethylacetamide - in the crystalline phase, as studied using single-crystal X-ray diffraction and IR spectroscopy. We found considerable differences in the patterns of H-bonding and packing of the molecules in crystals. These differences correlate with the compounds' melting points and are of significance to physical pharmacy and formulation development of neuroactive drugs.

The Relationship between Charge Nurse Leadership Style and Staff Nurse Job Satisfaction

DTIC Science & Technology

1985-12-01

8217 Leadership Styles and Number of Each Style ............................................ 43 13. Staff Nurse Job Satisfaction Information and Charge -a Nurse... leadership styles , were possible: 1. high consideration-high structure 2. high consideration-moderate structure 3. high consideration-low structure. 4...exhibit particular leadership styles . The study also revealed other factors relating to job satisfaction among staff nurses, which can be used by nurses

Exploration of electrostatic interaction in the hydrophobic pocket of lysozyme: Importance of ligand-induced perturbation of the secondary structure on the mode of binding of exogenous ligand and possible consequences.

PubMed

Panja, Sudipta; Halder, Mintu

2016-08-01

Exogenous ligand binding can be adequate to alter the secondary structure of biomolecules besides other external stimuli. In such cases, structural alterations can complicate on the nature of interaction with the exogenous molecules. In order to accommodate the exogenous ligand, the biomolecule has to unfold resulting in a considerable change to its properties. If the bound ligand can be unbound, the biomolecule gets the opportunity to refold back and return to its native state. Keeping this in mind, we have purposely investigated the interaction of tartrazine (TZ), a well abundant azo food colorant, with two homologous lysozymes, namely, human lysozyme (HLZ) and chicken egg white lysozyme (CEWLZ) in physiological pH condition. The binding of TZ with lysozymes has been identified to accompany a ligand-induced secondary structure alteration as indicated by the circular dichroism spectra, and the reduction of α-helical content is more with HLZ than CEWLZ. Interestingly, the binding is identified to occur in the electronic ground state of TZ with lysozyme in its hydrophobic cavity, containing excess of positive charge, predominantly via electrostatic interaction. With increase of salinity of the medium the protein tends to refold back due to wakening of electrostatic forces and consequent reduction of strength of ligand interaction and unbinding. The entropy enthalpy compensation (EEC) has been probed to understand the binding features and it is found that CEWLZ-TZ shows better compensation than HLZ-TZ complex. This is presumably due to the fact that with CEWLZ the binding does not accompany substantial change in the protein secondary structure and hence ineffective to scramble the EEC. The present study initiates the importance of ligand-perturbed structural alteration of biomolecule in controlling the thermodynamics of binding. If there is a considerable alteration of the protein secondary structure due to binding, it is indicative that such changes should bring in the overall loss of activity of protein. Copyright © 2016 Elsevier B.V. All rights reserved.

Fuzzy Modal Control Applied to Smart Composite Structure

NASA Astrophysics Data System (ADS)

Koroishi, E. H.; Faria, A. W.; Lara-Molina, F. A.; Steffen, V., Jr.

2015-07-01

This paper proposes an active vibration control technique, which is based on Fuzzy Modal Control, as applied to a piezoelectric actuator bonded to a composite structure forming a so-called smart composite structure. Fuzzy Modal Controllers were found to be well adapted for controlling structures with nonlinear behavior, whose characteristics change considerably with respect to time. The smart composite structure was modelled by using a so called mixed theory. This theory uses a single equivalent layer for the discretization of the mechanical displacement field and a layerwise representation of the electrical field. Temperature effects are neglected. Due to numerical reasons it was necessary to reduce the size of the model of the smart composite structure so that the design of the controllers and the estimator could be performed. The role of the Kalman Estimator in the present contribution is to estimate the modal states of the system, which are used by the Fuzzy Modal controllers. Simulation results illustrate the effectiveness of the proposed vibration control methodology for composite structures.

Field of smart structures as seen by those working in it: survey results

NASA Astrophysics Data System (ADS)

Spillman, William B., Jr.; Sirkis, James S.; Gardiner, Peter T.

1995-04-01

There has been considerable discussion in the technical community on a number of questions concerned with smart materials and structures, such as what they are, whether smart materials can be considered a subset of smart structures, whether a smart structure and an intelligent structure are the same thing, etc. This discussion is both fueled and confused by the technical community due to the truly multidisciplinary nature of this new field. Smart materials and structures research involves so many technically diverse fields that it is quite common for one field to completely misunderstand the terminology and state-of-the-art in other fields. In order to ascertain whether a consensus is emerging on a number of these questions, the technical community was surveyed in a number of ways including via the Internet and by direct contact. The purpose of this survey in the final analysis was to better define the smart materials and structures field, its current status and its potential benefits. Results of the survey are presented and discussed.

[The role of university hospital executive board members].

PubMed

Debatin, J F; Rehr, J

2009-09-01

Demographic changes and medical progress in combination with vastly altered regulatory and economic environments have forced considerable change in the structure of German university hospitals in recent years. These changes have affected medical care as well as research and medical school training. To allow for more flexibility and a higher level of reactivity to the changing environment German university hospitals were transferred from state agencies to independent corporate structures. All but one remains wholly owned by the respective state governments. The governing structure of these independent medical hospitals consists of an executive board, generally made up of a medical director, a financial director, a director for nursing, and the dean of the medical faculty. In most hospitals, the medical director serves as chief executive officer. The regulations governing the composition and responsibility of the members of the executive board differ from state to state. These differences do affect to some degree the interactive effectiveness of the members of the executive boards. Modalities that stress the overall responsibility for all board members seem to work better than those that define clear portfolio limits. Even more than organizational and regulatory differences, the effectiveness of the work of the executive boards is influenced by the personality of the board members themselves. Success appears to be a clear function of the willingness of all members to work together.

Approximate symmetries in atomic nuclei from a large-scale shell-model perspective

NASA Astrophysics Data System (ADS)

Launey, K. D.; Draayer, J. P.; Dytrych, T.; Sun, G.-H.; Dong, S.-H.

2015-05-01

In this paper, we review recent developments that aim to achieve further understanding of the structure of atomic nuclei, by capitalizing on exact symmetries as well as approximate symmetries found to dominate low-lying nuclear states. The findings confirm the essential role played by the Sp(3, ℝ) symplectic symmetry to inform the interaction and the relevant model spaces in nuclear modeling. The significance of the Sp(3, ℝ) symmetry for a description of a quantum system of strongly interacting particles naturally emerges from the physical relevance of its generators, which directly relate to particle momentum and position coordinates, and represent important observables, such as, the many-particle kinetic energy, the monopole operator, the quadrupole moment and the angular momentum. We show that it is imperative that shell-model spaces be expanded well beyond the current limits to accommodate particle excitations that appear critical to enhanced collectivity in heavier systems and to highly-deformed spatial structures, exemplified by the second 0+ state in 12C (the challenging Hoyle state) and 8Be. While such states are presently inaccessible by large-scale no-core shell models, symmetry-based considerations are found to be essential.

Application of principal component analysis (PCA) and improved joint probability distributions to the inverse first-order reliability method (I-FORM) for predicting extreme sea states

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

Eckert-Gallup, Aubrey C.; Sallaberry, Cédric J.; Dallman, Ann R.

Environmental contours describing extreme sea states are generated as the input for numerical or physical model simulations as a part of the standard current practice for designing marine structures to survive extreme sea states. These environmental contours are characterized by combinations of significant wave height (H s) and either energy period (T e) or peak period (T p) values calculated for a given recurrence interval using a set of data based on hindcast simulations or buoy observations over a sufficient period of record. The use of the inverse first-order reliability method (I-FORM) is a standard design practice for generating environmentalmore » contours. This paper develops enhanced methodologies for data analysis prior to the application of the I-FORM, including the use of principal component analysis (PCA) to create an uncorrelated representation of the variables under consideration as well as new distribution and parameter fitting techniques. As a result, these modifications better represent the measured data and, therefore, should contribute to the development of more realistic representations of environmental contours of extreme sea states for determining design loads for marine structures.« less

Application of principal component analysis (PCA) and improved joint probability distributions to the inverse first-order reliability method (I-FORM) for predicting extreme sea states

DOE PAGES

Eckert-Gallup, Aubrey C.; Sallaberry, Cédric J.; Dallman, Ann R.; ...

2016-01-06

Environmental contours describing extreme sea states are generated as the input for numerical or physical model simulations as a part of the standard current practice for designing marine structures to survive extreme sea states. These environmental contours are characterized by combinations of significant wave height (H s) and either energy period (T e) or peak period (T p) values calculated for a given recurrence interval using a set of data based on hindcast simulations or buoy observations over a sufficient period of record. The use of the inverse first-order reliability method (I-FORM) is a standard design practice for generating environmentalmore » contours. This paper develops enhanced methodologies for data analysis prior to the application of the I-FORM, including the use of principal component analysis (PCA) to create an uncorrelated representation of the variables under consideration as well as new distribution and parameter fitting techniques. As a result, these modifications better represent the measured data and, therefore, should contribute to the development of more realistic representations of environmental contours of extreme sea states for determining design loads for marine structures.« less

Electronic structure of Mott-insulator CaCu3Ti4O12: Photoemission and inverse photoemission study

NASA Astrophysics Data System (ADS)

Im, H. J.; Iwataki, M.; Yamazaki, S.; Usui, T.; Adachi, S.; Tsunekawa, M.; Watanabe, T.; Takegahara, K.; Kimura, S.; Matsunami, M.; Sato, H.; Namatame, H.; Taniguchi, M.

2015-09-01

We have performed the photoemission and inverse photoemission experiments to elucidate the origin of Mott insulating states in A-site ordered perovskite CaCu3Ti4O12 (CCTO). Experimental results have revealed that Cu 3d-O 2p hybridized bands, which are located around the Fermi level in the prediction of the local-density approximation (LDA) band calculations, are actually separated into the upper Hubbard band at ~1.5 eV and the lower Hubbard band at ~-1.7 eV with a band gap of ~1.5-1.8 eV. We also observed that Cu 3d peak at ~-3.8 eV and Ti 3d peak at ~3.8 eV are further away from each other than as indicated in the LDA calculations. In addition, it is found that the multiplet structure around -9 eV includes a considerable number of O 2p states. These observations indicate that the Cu 3d and Ti 3d electrons hybridized with the O 2p states are strongly correlated, which originates in the Mott-insulating states of CCTO.

Light activation of the LOV protein vivid generates a rapidly exchanging dimer.

PubMed

Zoltowski, Brian D; Crane, Brian R

2008-07-08

The fungal photoreceptor Vivid (VVD) plays an important role in the adaptation of blue-light responses in Neurospora crassa. VVD, an FAD-binding LOV (light, oxygen, voltage) protein, couples light-induced cysteinyl adduct formation at the flavin ring to conformational changes in the N-terminal cap (Ncap) of the VVD PAS domain. Size-exclusion chromatography (SEC), equilibrium ultracentrifugation, and static and dynamic light scattering show that these conformational changes generate a rapidly exchanging VVD dimer, with an expanded hydrodynamic radius. A three-residue N-terminal beta-turn that assumes two different conformations in a crystal structure of a VVD C71V variant is essential for light-state dimerization. Residue substitutions at a critical hinge between the Ncap and PAS core can inhibit or enhance dimerization, whereas a Tyr to Trp substitution at the Ncap-PAS interface stabilizes the light-state dimer. Cross-linking through engineered disulfides indicates that the light-state dimer differs considerably from the dark-state dimer found in VVD crystal structures. These results verify the role of Ncap conformational changes in gating the photic response of N. crassa and indicate that LOV-LOV homo- or heterodimerization may be a mechanism for regulating light-activated gene expression.

Electronic structures and population dynamics of excited states of xanthione and its derivatives

NASA Astrophysics Data System (ADS)

Fedunov, Roman G.; Rogozina, Marina V.; Khokhlova, Svetlana S.; Ivanov, Anatoly I.; Tikhomirov, Sergei A.; Bondarev, Stanislav L.; Raichenok, Tamara F.; Buganov, Oleg V.; Olkhovik, Vyacheslav K.; Vasilevskii, Dmitrii A.

2017-09-01

A new compound, 1,3-dimethoxy xanthione (DXT), has been synthesized and its absorption (stationary and transient) and luminescence spectra have been measured in n-hexane and compared with xanthione (XT) spectra. The pronounced broadening of xanthione vibronic absorption band related to the electronic transition to the second singlet excited state has been observed. Distinctions between the spectra of xanthione and its methoxy derivatives are discussed. Quantum chemical calculations of these compounds in the ground and excited electronic states have been accomplished to clarify the nature of electronic spectra changes due to modification of xanthione by methoxy groups. Appearance of a new absorption band of DXT caused by symmetry changes has been discussed. Calculations of the second excited state structure of xanthione and its methoxy derivatives confirm noticeable charge transfer (about 0.1 of the charge of an electron) from the methoxy group to thiocarbonyl group. Fitting of the transient spectra of XT and DXT has been fulfilled and the time constants of internal conversion S2 →S1 and intersystem crossing S1 →T1 have been determined. A considerable difference between the time constants of internal conversion S2 →S1 in XT and DXT is uncovered.

Electronic structure of Ag7GeS5I superionic compound

NASA Astrophysics Data System (ADS)

Bletskan, Dmytro; Studenyak, Ihor; Bletskan, Mykhailo; Vakulchak, Vasyl

2018-05-01

This paper presents the originally results of ab initio calculations of electronic structure, total and partial densities of electronic states as well as electronic charge density distribution of Ag7GeS5I crystal performed within the density functional theory (DFT) in the local density approximation (LDA) for exchange-correlation potential. According to performed calculations, Ag7GeS5I is the direct-gap semiconductor with the valence band top and the conductivity band bottom in the Γ point of Brillouin zone. The band gap width calculated in the LDA-approximation is Egd = 0.73 eV. The analysis of total and partial densities of electronic states allow us to identify the atomic orbital contributions into the crystal orbitals as well as the formation data of chemical bond in the studied crystal. In the top part of Ag7GeS5I valence band it was revealed the considerable mixing (hybridization) of the occupied d-states of Ag noble metal and the delocalized p-states of sulfur and iodine, which is undoubtedly associated with the covalent character of chemical bond between S, I atoms and noble metal atom.

State/Federal Regulatory Considerations

EPA Pesticide Factsheets

This page contains presentations from the Brown to Green: Make the Connection to Renewable Energy workshop held in Santa Fe, New Mexico, during December 10-11, 2008, regarding State/Federal Regulatory Considerations.

Kinetic and thermodynamic framework for P4-P6 RNA reveals tertiary motif modularity and modulation of the folding preferred pathway

PubMed Central

Bisaria, Namita; Greenfeld, Max; Limouse, Charles; Pavlichin, Dmitri S.; Mabuchi, Hideo; Herschlag, Daniel

2016-01-01

The past decade has seen a wealth of 3D structural information about complex structured RNAs and identification of functional intermediates. Nevertheless, developing a complete and predictive understanding of the folding and function of these RNAs in biology will require connection of individual rate and equilibrium constants to structural changes that occur in individual folding steps and further relating these steps to the properties and behavior of isolated, simplified systems. To accomplish these goals we used the considerable structural knowledge of the folded, unfolded, and intermediate states of P4-P6 RNA. We enumerated structural states and possible folding transitions and determined rate and equilibrium constants for the transitions between these states using single-molecule FRET with a series of mutant P4-P6 variants. Comparisons with simplified constructs containing an isolated tertiary contact suggest that a given tertiary interaction has a stereotyped rate for breaking that may help identify structural transitions within complex RNAs and simplify the prediction of folding kinetics and thermodynamics for structured RNAs from their parts. The preferred folding pathway involves initial formation of the proximal tertiary contact. However, this preference was only ∼10 fold and could be reversed by a single point mutation, indicating that a model akin to a protein-folding contact order model will not suffice to describe RNA folding. Instead, our results suggest a strong analogy with a modified RNA diffusion-collision model in which tertiary elements within preformed secondary structures collide, with the success of these collisions dependent on whether the tertiary elements are in their rare binding-competent conformations. PMID:27493222

The impact of electron correlations on the energetics and stability of silicon nanoclusters

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

Matsko, N. L.; Baturin, V. S.; Lepeshkin, S. V.

2016-08-21

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si{sub 10}H{sub 2n} (0 ≤ n ≤ 11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals, and Hartree-Fock methods, as well as bymore » the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects.« less

Analysis of source/drain engineered 22nm FDSOI using high-k spacers

NASA Astrophysics Data System (ADS)

Malviya, Abhishek Kumar; Chauhan, R. K.

2018-04-01

While looking at the current classical scaling of devices there are lots of short channel effects come into consideration. In this paper, a novel device structure is proposed that is an improved structure of Modified Source(MS) FDSOI in terms of better electrical performance, on current and reduced off state leakage current with a higher Ion/Ioff ratio that helps in fast switching of low power nano electronic devices. Proposed structure has Modified drain and source regions with two different type to doping profile at 22nm gate length. In the upper part of engineered region (MD and MS) the doping concentration is kept high and less in the lower region. The purpose was to achieve low parasitic capacitance in source and drain region by reducing doping concentration [1].

Metal complexes of alkyl-aryl dithiocarbamates: Structural studies, anticancer potentials and applications as precursors for semiconductor nanocrystals

NASA Astrophysics Data System (ADS)

Andrew, Fartisincha P.; Ajibade, Peter A.

2018-03-01

Dithiocarbamates are versatile ligands able to stabilize wide range of metal ions in their various oxidation states with the partial double bond character of Csbnd N and Csbnd S of thioureide moiety. Variation of the substituents attached to the nitrogen atom of dithiocarbamate moiety generates various intermolecular interactions, which lead to different structural arrangement in the solid state. The presence of bulky substituents on the N atom obviates the supramolecular aggregation via secondary Msbnd S interactions whereas smaller substituents encourage such aggregation that results in their wide properties and applications. Over the past decades, the synthesis and structural studies of metal complexes of dithiocarbamates have received considerable attention as potential anticancer agents with various degree of DNA binding affinity and cytotoxicity and as single molecule precursors for the preparation of semiconductor nanocrystals. In this paper, we review the synthesis, structural studies, anticancer potency and the use of alkyl-phenyl dithiocarbamate complexes as precursors for the preparation of semiconductor nanocrystals. The properties of these compounds and activities are ascribed to be due to either the dithiocarbamate moieties, the nature or type of the substituents around the dithiocarbamate backbone and the central metal ions or combination of these factors.

Optical coherence tomography of dental structures

NASA Astrophysics Data System (ADS)

Baumgartner, Angela; Hitzenberger, Christoph K.; Dichtl, Sabine; Sattmann, Harald; Moritz, Andreas; Sperr, Wolfgang; Fercher, Adolf F.

1998-04-01

In the past ten years Partial Coherence Interferometry (PCI) and Optical Coherence Tomography (OCT) have been successfully developed for high precision biometry and tomography of biological tissues. OCT employs the partial coherence properties of a superluminescent diode and the Doppler principle yielding resolution and precision figures of the order of a few microns. Presently, the main application fields of this technique are biometry and imaging of ocular structures in vivo, as well as its clinical use in dermatology and endoscopic applications. This well established length measuring and imaging technique has now been applied to dentistry. First in vitro OCT images of the cemento (dentine) enamel junction of extracted sound and decayed human teeth have been recorded. These images distinguish dentine and enamel structures that are important for assessing enamel thickness and diagnosing caries. Individual optical A-Scans show that the penetration depth into enamel is considerably larger than into dentine. First polarization sensitive OCT recordings show localized changes of the polarization state of the light backscattered by dental material. Two-dimensional maps of the magnitude of the interference intensity and of the total phase difference between two orthogonal polarization states as a function of depth can reveal important structural information.

Nonlinear Constitutive Relations for High Temperature Application, 1984

NASA Technical Reports Server (NTRS)

1985-01-01

Nonlinear constitutive relations for high temperature applications were discussed. The state of the art in nonlinear constitutive modeling of high temperature materials was reviewed and the need for future research and development efforts in this area was identified. Considerable research efforts are urgently needed in the development of nonlinear constitutive relations for high temperature applications prompted by recent advances in high temperature materials technology and new demands on material and component performance. Topics discussed include: constitutive modeling, numerical methods, material testing, and structural applications.

Structural Basis for Bc12-Regulated Mitochondrion-Dependent Apoptosis

DTIC Science & Technology

2005-04-01

groups , double-resonance (’H/15N or 1H/ 31P) probes had square r.f. which have a considerably narrower ’IN chemical shift coils wrapped directly around...bilayers, which provides no res- B E H olution [Fig. 5(D)]. The peak near 35 ppm results from the amino groups of the lysine side-chains and the N...tissue-specific and physiological state-specific sub- 21. Huang Q, Petros AM, Virgin HW, Fesik SW, Olejniczak ET. Proc. units of the Na+, K+-ATPase. The

Computational approaches to vision

NASA Technical Reports Server (NTRS)

Barrow, H. G.; Tenenbaum, J. M.

1986-01-01

Vision is examined in terms of a computational process, and the competence, structure, and control of computer vision systems are analyzed. Theoretical and experimental data on the formation of a computer vision system are discussed. Consideration is given to early vision, the recovery of intrinsic surface characteristics, higher levels of interpretation, and system integration and control. A computational visual processing model is proposed and its architecture and operation are described. Examples of state-of-the-art vision systems, which include some of the levels of representation and processing mechanisms, are presented.

Nanoparticle puzzles and research opportunities that go beyond state of the art.

PubMed

Jee, Ah-Young; Lou, Kai; Jang, Hyun-Sook; Nagamanasa, K Hima; Granick, Steve

2016-01-01

We present an overview of current progress and research challenges in the field of nanoparticle assembly, touching on the following topics: (1) historical perspective; (2) consideration of what is a nanoparticle; (3) contrast between nanoparticle self-assembly and top-down construction; (4) opportunities for nanoparticles with more intelligent sub-structures; (5) opportunities for nanoparticle systems cued to interact subtly in space and time. In this personal and subjective account, certain holy grails for nanoparticle science and technology are identified.

Nondestructive Evaluation of Advanced Fiber Reinforced Polymer Matrix Composites: A Technology Assessment

NASA Technical Reports Server (NTRS)

Yolken, H. Thomas; Matzkanin, George A.

2009-01-01

Because of their increasing utilization in structural applications, the nondestructive evaluation (NDE) of advanced fiber reinforced polymer composites continues to receive considerable research and development attention. Due to the heterogeneous nature of composites, the form of defects is often very different from a metal and fracture mechanisms are more complex. The purpose of this report is to provide an overview and technology assessment of the current state-of-the-art with respect to NDE of advanced fiber reinforced polymer composites.

Order in dense hydrogen at low temperatures

PubMed Central

Edwards, B.; Ashcroft, N. W.

2004-01-01

By increase in density, impelled by pressure, the electronic energy bands in dense hydrogen attain significant widths. Nevertheless, arguments can be advanced suggesting that a physically consistent description of the general consequences of this electronic structure can still be constructed from interacting but state-dependent multipoles. These reflect, in fact self-consistently, a disorder-induced localization of electron states partially manifesting the effects of proton dynamics; they retain very considerable spatial inhomogeneity (as they certainly do in the molecular limit). This description, which is valid provided that an overall energy gap has not closed, leads at a mean-field level to the expected quadrupolar coupling, but also for certain structures to the eventual emergence of dipolar terms and their coupling when a state of broken charge symmetry is developed. A simple Hamiltonian incorporating these basic features then leads to a high-density, low-temperature phase diagram that appears to be in substantial agreement with experiment. In particular, it accounts for the fact that whereas the phase I–II phase boundary has a significant isotope dependence, the phase II–III boundary has very little. PMID:15028839

State Clean Energy Policies Analysis (SCEPA): State Tax Incentives

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

Lantz, E.; Doris, E.

As a policy tool, state tax incentives can be structured to help states meet clean energy goals. Policymakers often use state tax incentives in concert with state and federal policies to support renewable energy deployment or reduce market barriers. This analysis used case studies of four states to assess the contributions of state tax incentives to the development of renewable energy markets. State tax incentives that are appropriately paired with complementary state and federal policies generally provide viable mechanisms to support renewable energy deployment. However, challenges to successful implementation of state tax incentives include serving project owners with limited statemore » tax liability, assessing appropriate incentive levels, and differentiating levels of incentives for technologies with different costs. Additionally, state tax incentives may result in moderately higher federal tax burdens. These challenges notwithstanding, state tax incentives that consider certain policy design characteristics can support renewable energy markets and state clean energy goals.The scale of their impact though is directly related to the degree to which they support the renewable energy markets for targeted sectors and technologies. This report highlights important policy design considerations for policymakers using state tax incentives to meet clean energy goals.« less

46 CFR 177.340 - Alternate design considerations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Alternate design considerations. 177.340 Section 177.340... TONS) CONSTRUCTION AND ARRANGEMENT Hull Structure § 177.340 Alternate design considerations. When the structure of vessel is of novel design, unusual form, or special materials, which cannot be reviewed or...

Economic considerations and decision support tool for wastewater reuse scheme planning.

PubMed

Hochstrat, R; Joksimovic, D; Wintgens, T; Melin, T; Savic, D

2007-01-01

The reuse of upgraded wastewater for beneficial uses is increasingly adopted and accepted as a tool in water management. However, funding of schemes is still a critical issue. The focus of this paper is on economic considerations of water reuse planning. A survey of pricing mechanisms for reclaimed water revealed that most schemes are subsidised to a great extent. In order to minimise these state contributions to the implementation and operation of reuse projects, their planning should identify a least cost design option. This also has to take into account the established pricing structure for conventional water resources and the possibility of gaining revenues from reclaimed water pricing. The paper presents a case study which takes into account these aspects. It evaluates different scheme designs with regard to their Net Present Value (NPV). It could be demonstrated that for the same charging level, quite different amounts of reclaimed water can be delivered while still producing an overall positive NPV. Moreover, the economic feasibility and competitiveness of a reuse scheme is highly determined by the cost structure of the conventional water market.

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2015-10-05

First-principles calculations of the atomic and electronic structure of double-wall nanotubes (DWNTs) of α-V2 O5 are performed. Relaxation of the DWNT structure leads to the formation of two types of local regions: 1) bulk-type regions and 2) puckering regions. Calculated total density of states (DOS) of DWNTs considerably differ from that of single-wall nanotubes and the single layer, as well as from the DOS of the bulk and double layer. Small shoulders that appear on edges of valence and conduction bands result in a considerable decrease in the band gaps of the DWNTs (up to 1 eV relative to the single-layer gaps). The main reason for this effect is the shift of the inner- and outer-wall DOS in opposite directions on the energetic scale. The electron density corresponding to shoulders at the conduction-band edges is localized on vanadium atoms of the bulk-type regions, whereas the electron density corresponding to shoulders at the valence-band edges belongs to oxygen atoms of both regions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices

NASA Astrophysics Data System (ADS)

Zhou, Gang; Duan, Wenhui

2007-03-01

Spin-polarized density functional calculations show that the substitutional doping of carbon (C) atom at the mouth changes the atomic and spin configurations of open armchair boron nitride nanotubes (BNNTs). The occupied/unoccupied deep gap states are observed with the significant spin-splitting. The structures and spin-polarized properties are basically stable under the considerable electric field, which is important for practical applications. The magnetization mechanism is attributed to the interactions of s, p states between the C and its neighboring B or N atoms. Ultimately, advantageous geometrical and electronic effects mean that C-doped open armchair BNNTs would have promising applications in nano-spintronic devices.

Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

NASA Astrophysics Data System (ADS)

Shukla, Madhulata; Srivastava, Nitin; Saha, Satyen

2012-08-01

The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that Cdbnd O bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV-visible spectrum of PA-CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π-π* transition in the chloranil is also observed.

Child fosterage in the United States: signs of an African heritage.

PubMed

Miller, A T

1998-01-01

"The presence of significant numbers of family and household structures among African Americans...[differs] from traditional Euro-American models.... The recently developed U.S. Census public use samples and measures oriented to the practices of informal child fosterage are used to examine and compare these different bases of family life. Data from the turn of the century provide some historical distance from previous explanations of difference centered on slavery, or explanations that focus on contemporary social issues such as urban problems or the welfare state. Comparisons with studies of the contemporary U.S., Africa, the Caribbean, and historical materials give broader scope to fosterage analysis and to the consideration of cultural family differences." excerpt

Scattering-layer-induced energy storage function in polymer-based quasi-solid-state dye-sensitized solar cells.

PubMed

Zhang, Xi; Jiang, Hongrui

2015-03-09

Photo-self-charging cells (PSCs) are compact devices with dual functions of photoelectric conversion and energy storage. By introducing a scattering layer in polymer-based quasi-solid-state dye-sensitized solar cells, two-electrode PSCs with highly compact structure were obtained. The charge storage function stems from the formed ion channel network in the scattering layer/polymer electrolyte system. Both the photoelectric conversion and the energy storage functions are integrated in only the photoelectrode of such PSCs. This design of PSC could continuously output power as a solar cell with considerable efficiency after being photo-charged. Such PSCs could be applied in highly-compact mini power devices.

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

DOE PAGES

Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; ...

2016-04-12

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experimentsmore » indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. Furthermore, this observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

NASA Astrophysics Data System (ADS)

Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; Christensen, Steven T.; Diercks, David; Schwartz, Craig P.; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S.; Tumas, William; Perkins, John D.; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M.; Zakutayev, Andriy

2016-04-01

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures.

PubMed

Caskey, Christopher M; Holder, Aaron; Shulda, Sarah; Christensen, Steven T; Diercks, David; Schwartz, Craig P; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S; Tumas, William; Perkins, John D; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M; Zakutayev, Andriy

2016-04-14

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2

PubMed Central

Wu, J. J.; Lin, Jung-Fu; Wang, X. C.; Liu, Q. Q.; Zhu, J. L.; Xiao, Y. M.; Chow, P.; Jin, Changqing

2013-01-01

The recent discovery of iron ferropnictide superconductors has received intensive concern in connection with magnetically involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit an antiferromagnetic ordered spin density wave (SDW) state, the magnetic-phase transition is always accompanied by a crystal structural transition, and superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interest in the interplay between magnetism and structure in chemically doped samples, showing crystal structure transitions always precede or coincide with magnetic transition. Pressure-tuned transition, on the other hand, would be more straightforward to superconducting mechanism studies because there are no disorder effects caused by chemical doping; however, remarkably little is known about the interplay in the parent compounds under controlled pressure due to the experimental challenge of in situ measuring both of magnetic and crystal structure evolution at high pressure and low temperatures. Here we show from combined synchrotron Mössbauer and X-ray diffraction at high pressures that the magnetic ordering surprisingly precedes the structural transition at high pressures in the parent compound BaFe2As2, in sharp contrast to the chemical-doping case. The results can be well understood in terms of the spin fluctuations in the emerging nematic phase before the long-range magnetic order that sheds light on understanding how the parent compound evolves from a SDW state to a superconducting phase, a key scientific inquiry of iron-based superconductors. PMID:24101468

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

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

Caskey, Christopher M.; Colorado School of Mines, Golden, Colorado 80401; Larix Chemical Science, Golden, Colorado 80401

2016-04-14

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experimentsmore » indicate that this novel material is N-deficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn{sub 3}N{sub 4} spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

State of the dam at the Zeya hydroelectric station with consideration of the geodynamic effect

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

Marchuk, A.N.; Dudchenko, L.N.; Bolgov, V.V.

1995-11-01

The buttress dam of the Zeya hydroelectric station has already been operating successfully for 20 years under complex climatic, geological, and seismological conditions. Additional difficulties are created by some uncertainty of the interaction of the structure with the geological environment subjected to tectonic movements. The seismotectonic conditions of the region of the Zeya reservoir are determined by proximity to the boundary of two large structural zones with a different character of tectonic movements: regions of the uplift of the Tukuringra-Soktokhan Range and the downwarping Amur-Zeya Plateau. This boundary is represented by the Pkan fault located about 1 km from themore » dam on the downstream side.« less

78 FR 32698 - Shipping Coordinating Committee; Notice of Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-31

... --Partnerships for progress --Voluntary IMO Member State Audit Scheme --Integration of women in the maritime... Member State Audit Scheme --Consideration of the report of the Maritime Safety Committee --Consideration...

Failure analysis of thick composite cylinders under external pressure

NASA Technical Reports Server (NTRS)

Caiazzo, A.; Rosen, B. W.

1992-01-01

Failure of thick section composites due to local compression strength and overall structural instability is treated. Effects of material nonlinearity, imperfect fiber architecture, and structural imperfections upon anticipated failure stresses are determined. Comparisons with experimental data for a series of test cylinders are described. Predicting the failure strength of composite structures requires consideration of stability and material strength modes of failure using linear and nonlinear analysis techniques. Material strength prediction requires the accurate definition of the local multiaxial stress state in the material. An elasticity solution for the linear static analysis of thick anisotropic cylinders and rings is used herein to predict the axisymmetric stress state in the cylinders. Asymmetric nonlinear behavior due to initial cylinder out of roundness and the effects of end closure structure are treated using finite element methods. It is assumed that local fiber or ply waviness is an important factor in the initiation of material failure. An analytical model for the prediction of compression failure of fiber composites, which includes the effects of fiber misalignments, matrix inelasticity, and multiaxial applied stresses is used for material strength calculations. Analytical results are compared to experimental data for a series of glass and carbon fiber reinforced epoxy cylinders subjected to external pressure. Recommendations for pretest characterization and other experimental issues are presented. Implications for material and structural design are discussed.

Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase

PubMed Central

Borgnia, Mario J.; Banerjee, Soojay; Merk, Alan; Matthies, Doreen; Bartesaghi, Alberto; Rao, Prashant; Pierson, Jason; Earl, Lesley A.; Falconieri, Veronica

2016-01-01

Cryo-electron microscopy (cryo-EM) methods are now being used to determine structures at near-atomic resolution and have great promise in molecular pharmacology, especially in the context of mapping the binding of small-molecule ligands to protein complexes that display conformational flexibility. We illustrate this here using glutamate dehydrogenase (GDH), a 336-kDa metabolic enzyme that catalyzes the oxidative deamination of glutamate. Dysregulation of GDH leads to a variety of metabolic and neurologic disorders. Here, we report near-atomic resolution cryo-EM structures, at resolutions ranging from 3.2 Å to 3.6 Å for GDH complexes, including complexes for which crystal structures are not available. We show that the binding of the coenzyme NADH alone or in concert with GTP results in a binary mixture in which the enzyme is in either an “open” or “closed” state. Whereas the structure of NADH in the active site is similar between the open and closed states, it is unexpectedly different at the regulatory site. Our studies thus demonstrate that even in instances when there is considerable structural information available from X-ray crystallography, cryo-EM methods can provide useful complementary insights into regulatory mechanisms for dynamic protein complexes. PMID:27036132

Ge K-Edge Extended X-Ray Absorption Fine Structure Study of the Local Structure of Amorphous GeTe and the Crystallization

NASA Astrophysics Data System (ADS)

Maeda, Yoshihito; Wakagi, Masatoshi

1991-01-01

The local structure and crystallization of amorphous GeTe (a-GeTe) were examined by means of Ge K-edge EXAFS. In a-GeTe, both Ge-Ge and Ge-Te bonds were observed to exist in nearest neighbors of Ge. The average coordination number around Ge is 3.7, which is close to the tetrahedral structure. A random covalent network (RCN) model seems to be suitable for the local Structure. After a-GeTe crystallizes at 129°C, the Ge-Ge bond disappears and the Ge-Te bond length increases considerably. As temperature rises, in a-GeTe the Debye-Waller factor of the Ge-Te bond increases greatly, while that of the Ge-Ge bond increases only slightly. At the crystallization, it is found that the fluctuation of the Ge-Te bond length plays a major role in the change of the local structure and bonding state around Ge.

High-efficiency AlxGa1-xAs/GaAs cathode for photon-enhanced thermionic emission solar energy converters

NASA Astrophysics Data System (ADS)

Feng, Cheng; Zhang, Yijun; Qian, Yunsheng; Wang, Ziheng; Liu, Jian; Chang, Benkang; Shi, Feng; Jiao, Gangcheng

2018-04-01

A theoretical emission model for AlxGa1-xAs/GaAs cathode with complex structure based on photon-enhanced thermionic emission is developed by utilizing one-dimensional steady-state continuity equations. The cathode structure comprises a graded-composition AlxGa1-xAs window layer and an exponential-doping GaAs absorber layer. In the deduced model, the physical properties changing with the Al composition are taken into consideration. Simulated current-voltage characteristics are presented and some important factors affecting the conversion efficiency are also illustrated. Compared with the graded-composition and uniform-doping cathode structure, and the uniform-composition and uniform-doping cathode structure, the graded-composition and exponential-doping cathode structure can effectively improve the conversion efficiency, which is ascribed to the twofold built-in electric fields. More strikingly, this graded bandgap structure is especially suitable for photon-enhanced thermionic emission devices since a higher conversion efficiency can be achieved at a lower temperature.

Subjective Control and Health Among Mexican-Origin Elders in Mexico and the United States: Structural Considerations in Comparative Research

PubMed Central

Hill, Terrence D.

2009-01-01

Objectives This study examines the joint impact of psychological and structural factors on Mexican and Mexican American elders' sense of personal control over important aspects of their lives and health in Mexico and the United States. Methods We employ the Mexican Health and Aging Study (MHAS) and the Hispanic Established Populations for Epidemiologic Studies of the Elderly (H-EPESE) to explore patterns of association among structural factors, personal characteristics, indicators of material and physical vulnerability, and expressed locus of control. Results The results suggest that an older individual's sense of personal control over important aspects of his or her life, including health, reflects real material and social resources in addition to individual predispositions. In Mexico, only the most privileged segment of the population has health insurance, and coverage increases one's sense of personal control. In the United States, on the other hand, Medicare guarantees basic coverage to the vast majority of Mexican Americans over 65, reducing its impact on one's sense of control. Discussion Psychological characteristics affect older individuals' sense of personal control over aspects of their health, but the effects are mediated by the economic and health services context in which they are expressed. PMID:19332436

Structurally coloured secondary particles composed of black and white colloidal particles.

PubMed

Takeoka, Yukikazu; Yoshioka, Shinya; Teshima, Midori; Takano, Atsushi; Harun-Ur-Rashid, Mohammad; Seki, Takahiro

2013-01-01

This study investigated the colourful secondary particles formed by controlling the aggregation states of colloidal silica particles and the enhancement of the structural colouration of the secondary particles caused by adding black particles. We obtained glossy, partially structurally coloured secondary particles in the absence of NaCl, but matte, whitish secondary particles were obtained in the presence of NaCl. When a small amount of carbon black was incorporated into both types of secondary particles, the incoherent multiple scattering of light from the amorphous region was considerably reduced. However, the peak intensities in the reflection spectra, caused by Bragg reflection and by coherent single wavelength scattering, were only slightly decreased. Consequently, a brighter structural colour of these secondary particles was observed with the naked eye. Furthermore, when magnetite was added as a black particle, the coloured secondary particles could be moved and collected by applying an external magnetic field.

Photoelectron diffraction and holography: Some new directions

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

Fadley, C.S.

1993-08-01

Photoelectron diffraction has by now become a versatile and powerful technique for studying surface structures, with special capabilities for resolving chemical and magnetic states of atoms and deriving direct structural information from both forward scattering along bond directions and back-scattering path length differences. Further fitting experiment to theory can lead to structural accuracies in the {plus_minus}0.03 ){Angstrom} range. Holographic inversions of such diffraction data also show considerable promise for deriving local three-dimensional structures around a given emitter with accuracies of {plus_minus}0.2--0.3 {Angstrom}. Resolving the photoelectron spin in some way and using circularly polarized radiation for excitation provide added dimensions formore » the study of magnetic systems and chiral experimental geometries. Synchrotron radiation with the highest brightness and energy resolution, as well as variable polarization, is crucial to the full exploitation of these techniques.« less

Structurally Coloured Secondary Particles Composed of Black and White Colloidal Particles

PubMed Central

Takeoka, Yukikazu; Yoshioka, Shinya; Teshima, Midori; Takano, Atsushi; Harun-Ur-Rashid, Mohammad; Seki, Takahiro

2013-01-01

This study investigated the colourful secondary particles formed by controlling the aggregation states of colloidal silica particles and the enhancement of the structural colouration of the secondary particles caused by adding black particles. We obtained glossy, partially structurally coloured secondary particles in the absence of NaCl, but matte, whitish secondary particles were obtained in the presence of NaCl. When a small amount of carbon black was incorporated into both types of secondary particles, the incoherent multiple scattering of light from the amorphous region was considerably reduced. However, the peak intensities in the reflection spectra, caused by Bragg reflection and by coherent single wavelength scattering, were only slightly decreased. Consequently, a brighter structural colour of these secondary particles was observed with the naked eye. Furthermore, when magnetite was added as a black particle, the coloured secondary particles could be moved and collected by applying an external magnetic field. PMID:23917891

Structural and electronic phase transitions of MoTe2 induced by Li ionic gating

NASA Astrophysics Data System (ADS)

Hwang, Jeongwoon; Zhang, Chenxi; Cho, Kyeongjae

2017-12-01

Monolayer MoTe2 has semiconducting and semimetallic phases with small energy difference, and the relative stability is readily reversed by gating. By first-principles calculations, we investigate the changes in atomic structure, electronic structure, and relative stability of two phases induced by Li ionic gating. To model Li ionic gating, we employ two approaches; one is direct adsorption of Li on MoTe2 and the other is introducing non-contacting Li plate over MoTe2. We show phonon instability in H-phase of MoTe2 with increasing the amount of charge transfer from Li, which implies a large electron-phonon coupling in the system resulting in a charge density wave state. Structural distortion is also observed in highly doped T d phase. The transition energy barrier from distorted H phase to distorted T d phase is reduced considerably compared to that of pristine MoTe2.

SHM reliability and implementation - A personal military aviation perspective

NASA Astrophysics Data System (ADS)

Lindgren, Eric A.

2016-02-01

Structural Health Monitoring has been proposed as a solution to address the needs of military aviation to reduce the time and cost to perform nondestructive inspections. While the potential to realize significant benefits exist, there are considerations that have to be addressed before such systems can be integrated into military platforms. Some considerations are pervasive to all aviation, such as how to assess the reliability and reproducible capability of these systems. However, there are other challenges unique to military aviation that must be overcome before these types of systems can be used. This presentation and paper are intended as a complement to the review of the outcome of the SAE G-11 SHM committee special workshop on SHM reliability in April of 2015. It will address challenges unique to military aviation that stem from different approaches to managing structural integrity (i.e. safety), frequency of use, design differences, various maintenance practices, and additional descriptions addressing differences in the execution of inspections. The objective of this presentation is to improve the awareness of the research and development community to the different and unique requirements found in military aviation, including the differences between countries, services, and aircraft type. This information should assist the research and development community in identifying and attacking key challenges. It is not intended to be comprehensive overview of all stakeholders' perspectives, but to serve as a launch point for additional discussion and exploration of opportunities to realize the potential of Structural Health Monitoring to assist in the management of military aviation assets. The views expressed in this publication are those of the author and do not reflect the official policy or position of the United States Air Force, Department of Defense, or the United States Government.

46 CFR 177.340 - Alternate design considerations.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Alternate design considerations. 177.340 Section 177.340 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) SMALL PASSENGER VESSELS (UNDER 100 GROSS TONS) CONSTRUCTION AND ARRANGEMENT Hull Structure § 177.340 Alternate design considerations. When the structure of vessel is of novel design,...

46 CFR 177.340 - Alternate design considerations.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Alternate design considerations. 177.340 Section 177.340 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) SMALL PASSENGER VESSELS (UNDER 100 GROSS TONS) CONSTRUCTION AND ARRANGEMENT Hull Structure § 177.340 Alternate design considerations. When the structure of vessel is of novel design,...

46 CFR 177.340 - Alternate design considerations.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Alternate design considerations. 177.340 Section 177.340 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) SMALL PASSENGER VESSELS (UNDER 100 GROSS TONS) CONSTRUCTION AND ARRANGEMENT Hull Structure § 177.340 Alternate design considerations. When the structure of vessel is of novel design,...

The Reactivity and Structure of Size Selected VxO y Clusters on a TiO2 (110)-(1 X 1) Surface of Variable Oxidation State

NASA Astrophysics Data System (ADS)

Neilson, Hunter L.

The Reactivity and Structure of Size Selected VxOy Clusters on a TiO2 (110) Surface of Variable Oxidation State by Hunter L Neilson The selective oxidative dehydrogenation of methanol by vanadium oxide/TiO2 model systems has received a great deal of interest in the surface science community. Previous studies using temperature programmed desorption and reaction (TPD/R) to probe the oxidation of methanol to formaldehyde by vanadia/TiO2 model catalysts have shown that the activity of these systems vary considerably based on the way in which the model system is prepared with formaldehyde desorption temperatures observed anywhere from room temperature to 660 K. The principle reason for this variation is that the preparation of sub-monolayer films of vanadia on TiO2 produces clusters with a multitude of VxOy structures and a mixture of vanadium oxidation states. As a result the stoichiometry of the active vanadium oxide catalyst as well as the oxidation state of vanadium in the active catalyst remain unknown. To better understand this system, our group has probed the reactivity and structure of size-selected Vx, VOy and VxOy clusters on a reduced TiO2 (110) support in ultra-high vacuum (UHV) via TPD/R and scanning tunneling microscopy (STM). Ex situ preparation of these clusters in the gas phase prior to deposition has allowed us to systematically vary the stoichiometry of the vanadia clusters; a layer of control not available via the usual routes to vanadium oxide. The most active catalysts are shown to have (VO3)n stoichiometry in agreement with the theoretical models of the Metiu group. We have shown that both the activity and selectivity of V2O6 and V3O9 cluster catalysts depend sensitively on the oxidation state of the TiO2 (110) support. For example, V2O6 on a reduced surface is selective for the oxidation of methanol to formaldehyde while the selectivity shifts to favor methyl formate as the surface becomes increasingly oxidized. STM studies show that the structure of size-selected V2O6 clusters, upon adsorption to the surface, varies considerably with the oxidation state of the support, in good agreement with our reactivity studies. V 3O9 was shown to catalyze the oxidation of methanol to both formaldehyde and methyl formate on a reduced surface while STM suggests that, unlike V2O6, these clusters are prone to decomposition upon adsorption to the surface. Furthermore, TPD/R of size selected V 2O5 and V2O7 on TiO2 suggests that altering the stoichiometry of the (VO3)n clusters by a single oxygen atom significantly inhibits the activity of these catalysts.

Cabin-fuselage-wing structural design concept with engine installation

NASA Technical Reports Server (NTRS)

Ariotti, Scott; Garner, M.; Cepeda, A.; Vieira, J.; Bolton, D.

1993-01-01

The purpose of this project is to provide a fuselage structural assembly and wing structural design that will be able to withstand the given operational parameters and loads provided by Federal Aviation Regulation Part 23 (FAR 23) and the Statement of Work (SOW). The goal is to provide a durable lightweight structure that will transfer the applied loads through the most efficient load path. Areas of producibility and maintainability of the structure will also be addressed. All of the structural members will also meet or exceed the desired loading criteria, along with providing adequate stiffness, reliability, and fatigue life as stated in the SOW. Considerations need to be made for control system routing and cabin heating/ventilation. The goal of the wing structure and carry through structure is also to provide a simple, lightweight structure that will transfer the aerodynamic forces produced by the wing, tailboom, and landing gear. These forces will be channeled through various internal structures sized for the pre-determined loading criteria. Other considerations were to include space for flaps, ailerons, fuel tanks, and electrical and control system routing. The difficulties encountered in the fuselage design include expanding the fuselage cabin to accept a third occupant in a staggered configuration and providing ample volume for their safety. By adding a third person the CG of aircraft will move forward so the engine needs to be moved aft to compensate for the difference in the moment. This required the provisions of a ring frame structure for the new position of the engine mount. The difficulties encountered in the wing structural design include resizing the wing for the increased capacity and weight, and compensating for a large torsion produced by the tail boom by placing a great number of stiffeners inside the boom, which will result in the relocation of the fuel tank. Finally, an adequate carry through structure for the wing and fuselage interface will be designed to effectively transmit loads through the fuselage.

Electronic structures and spectroscopic properties of CdI: MRCI+Q study including spin-orbit coupling

NASA Astrophysics Data System (ADS)

Li, Rui; Zhang, Hua; Liu, Xiaohua; Zhao, Shutao; Liu, Yadong; Yan, Bing

2018-01-01

Cadmium iodide (CdI), which is a candidate for laser material in chemical lasing, has attracted considerable scientific interest. While the complete picture for electronic structure of CdI is still unclear, particularly for the interactions of excited states. In this paper, high-level configuration interaction method is applied to compute the low-lying electronic states of the lowest two dissociation limits (Cd(1S) + I(2P) and Cd(3P) + I(2P)). To ensure the accuracy, the Davidson correction, core-valence electronic correlations and spin-orbit coupling effects are also taken into account. The potential energy curves of the 14 Λ-S states and 30 Ω states obtained from those Λ-S states are calculated. On the basis of the computed potential energy curves, the spectroscopic constants of bound and quasibound states are determined, most of which have not been reported in existing studies. The calculated values of spin-orbit coupling matrix elements demonstrate that the B2Σ+1/2 state imposes a strong perturbation on ν‧> 0 vibrational level of C2Π1/2, which can explain the weak spectral intensity of C2Π1/2-X2Σ+1/2 observed in previous experiment. The transition dipole moments as well as the lifetimes are evaluated to predict the transition properties of B2Σ+1/2, C2Π1/2 and 22Π3/2 states.

CONSIDERATION OF REACTION INTERMEDIATES IN STRUCTURE-ACTIVITY RELATIONSHIPS: A KEY TO UNDERSTANDING AND PREDICTION

EPA Science Inventory

Consideration of Reaction Intermediates in Structure- Activity Relationships: A Key to Understanding and Prediction

A structure-activity relationship (SAR) represents an empirical means for generalizing chemical information relative to biological activity, and is frequent...

In situ XAFS and micro-XAFS studies on LiNi 0.8Co 0.15Al 0.05O 2 cathode material for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Nonaka, T.; Okuda, C.; Seno, Y.; Nakano, H.; Koumoto, K.; Ukyo, Y.

We have applied in situ X-ray absorption fine structure (XAFS) and in situ micro-XAFS techniques to study LiNi 0.8Co 0.15Al 0.05O 2 cathode materials in Li-ion coin cells that show various levels of capacity fading: fresh cell, cycle tested cell and aging tested cell. The change in the oxidation state and local structure of Ni and Co during charge has been investigated. Ni and Co K-edge X-ray absorption near edge structure (XANES) show that the Ni oxidation state is converted from Ni 3+ to Ni 4+ upon charging, whereas the Co oxidation state hardly changes. Ni K-edge extended X-ray absorption fine structure (EXAFS) reveals that the Jahn-Teller distorted NiO 6 octahedron turns into the symmetric octahedron upon charging, which is consistent with the change in the Ni oxidation state. Ni K-edge micro-XANES show that the oxidation of Ni proceeds homogeneously in a grain of LiNi 0.8Co 0.15Al 0.05O 2 within the special resolution of ∼2 μm, and proceeds independently of the grain size. All the behaviors of Ni and Co observed in these experiments for the fresh cell remain unchanged after the capacity fade is induced by cycle tests or aging tests, which demonstrates the considerable stability of the LiNi 0.8Co 0.15Al 0.05O 2 cathode material.

Design considerations for composite fuselage structure of commercial transport aircraft

NASA Technical Reports Server (NTRS)

Davis, G. W.; Sakata, I. F.

1981-01-01

The structural, manufacturing, and service and environmental considerations that could impact the design of composite fuselage structure for commercial transport aircraft application were explored. The severity of these considerations was assessed and the principal design drivers delineated. Technical issues and potential problem areas which must be resolved before sufficient confidence is established to commit to composite materials were defined. The key issues considered are: definition of composite fuselage design specifications, damage tolerance, and crashworthiness.

Molecular structures of amyloid and prion fibrils: consensus versus controversy.

PubMed

Tycko, Robert; Wickner, Reed B

2013-07-16

Many peptides and proteins self-assemble into amyloid fibrils. Examples include mammalian and fungal prion proteins, polypeptides associated with human amyloid diseases, and proteins that may have biologically functional amyloid states. To understand the propensity for polypeptides to form amyloid fibrils and to facilitate rational design of amyloid inhibitors and imaging agents, it is necessary to elucidate the molecular structures of these fibrils. Although fibril structures were largely mysterious 15 years ago, a considerable body of reliable structural information about amyloid fibril structures now exists, with essential contributions from solid state nuclear magnetic resonance (NMR) measurements. This Account reviews results from our laboratories and discusses several structural issues that have been controversial. In many cases, the amino acid sequences of amyloid fibrils do not uniquely determine their molecular structures. Self-propagating, molecular-level polymorphism complicates the structure determination problem and can lead to apparent disagreements between results from different laboratories, particularly when different laboratories study different polymorphs. For 40-residue β-amyloid (Aβ₁₋₄₀) fibrils associated with Alzheimer's disease, we have developed detailed structural models from solid state NMR and electron microscopy data for two polymorphs. These polymorphs have similar peptide conformations, identical in-register parallel β-sheet organizations, but different overall symmetry. Other polymorphs have also been partially characterized by solid state NMR and appear to have similar structures. In contrast, cryo-electron microscopy studies that use significantly different fibril growth conditions have identified structures that appear (at low resolution) to be different from those examined by solid state NMR. Based on solid state NMR and electron paramagnetic resonance (EPR) measurements, the in-register parallel β-sheet organization found in β-amyloid fibrils also occurs in many other fibril-forming systems. We attribute this common structural motif to the stabilization of amyloid structures by intermolecular interactions among like amino acids, including hydrophobic interactions and polar zippers. Surprisingly, we have recently identified and characterized antiparallel β-sheets in certain fibrils that are formed by the D23N mutant of Aβ₁₋₄₀, a mutant that is associated with early-onset, familial neurodegenerative disease. Antiparallel D23N-Aβ₁₋₄₀ fibrils are metastable with respect to parallel structures and, therefore, represent an off-pathway intermediate in the amyloid fibril formation process. Other methods have recently produced additional evidence for antiparallel β-sheets in other amyloid-formation intermediates. As an alternative to simple parallel and antiparallel β-sheet structures, researchers have proposed β-helical structural models for some fibrils, especially those formed by mammalian and fungal prion proteins. Solid state NMR and EPR data show that fibrils formed in vitro by recombinant PrP have in-register parallel β-sheet structures. However, the structure of infectious PrP aggregates is not yet known. The fungal HET-s prion protein has been shown to contain a β-helical structure. However, all yeast prions studied by solid state NMR (Sup35p, Ure2p, and Rnq1p) have in-register parallel β-sheet structures, with their Gln- and Asn-rich N-terminal segments forming the fibril core.

THE ENERGY CONVERSION APPARATUS IN PHOTOSYNTHESIS

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

Sauer, K.

1962-12-01

An analysis of outstanding problems still presenting difficulty with respect to understanding the quantumconversion process in photosynthesis is presented. Considerations of how some of these difficulties may be overcome are included. The dynamic process of energy conversion is considered in terms of photon absorption, electronic energy transfer, trapping in long-lived excited states, primary oxidants and reductants, and the electron transport chain leading to products representing stored chemical potential. The physical structure of the apparatus accomplishing this energy conversion is sought in the framework of the concept of the photosynthetic unit. The nature of this unit--its size, composition, arrangement and orientationmore » of components, internal electrical and polarizability properties, and assembly and aggregation in the chloroplast--and the problems related to its determination are essential considerations in the overall approach to the understanding of the mechanism of energy conversion. (auth)« less

Leaving Group Ability Observably Affects Transition State Structure in a Single Enzyme Active Site.

PubMed

Roston, Daniel; Demapan, Darren; Cui, Qiang

2016-06-15

A reaction's transition state (TS) structure plays a critical role in determining reactivity and has important implications for the design of catalysts, drugs, and other applications. Here, we explore TS structure in the enzyme alkaline phosphatase using hybrid Quantum Mechanics/Molecular Mechanics simulations. We find that minor perturbations to the substrate have major effects on TS structure and the way the enzyme stabilizes the TS. Substrates with good leaving groups (LGs) have little cleavage of the phosphorus-LG bond at the TS, while substrates with poor LGs have substantial cleavage of that bond. The results predict nonlinear free energy relationships for a single rate-determining step, and substantial differences in kinetic isotope effects for different substrates; both trends were observed in previous experimental studies, although the original interpretations differed from the present model. Moreover, due to different degrees of phosphorus-LG bond cleavage at the TS for different substrates, the LG is stabilized by different interactions at the TS: while a poor LG is directly stabilized by an active site zinc ion, a good LG is mainly stabilized by active site water molecules. Our results demonstrate the considerable plasticity of TS structure and stabilization in enzymes. Furthermore, perturbations to reactivity that probe TS structure experimentally (i.e., substituent effects) may substantially perturb the TS they aim to probe, and thus classical experimental approaches such as free energy relations should be interpreted with care.

Aircraft Turbofan Engine Health Estimation Using Constrained Kalman Filtering

NASA Technical Reports Server (NTRS)

Simon, Dan; Simon, Donald L.

2003-01-01

Kalman filters are often used to estimate the state variables of a dynamic system. However, in the application of Kalman filters some known signal information is often either ignored or dealt with heuristically. For instance, state variable constraints (which may be based on physical considerations) are often neglected because they do not fit easily into the structure of the Kalman filter. This paper develops an analytic method of incorporating state variable inequality constraints in the Kalman filter. The resultant filter is a combination of a standard Kalman filter and a quadratic programming problem. The incorporation of state variable constraints increases the computational effort of the filter but significantly improves its estimation accuracy. The improvement is proven theoretically and shown via simulation results obtained from application to a turbofan engine model. This model contains 16 state variables, 12 measurements, and 8 component health parameters. It is shown that the new algorithms provide improved performance in this example over unconstrained Kalman filtering.

Goals and organisational structure of the movement for global mental health.

PubMed

Minas, Harry; Wright, Alexandra; Kakuma, Ritsuko

2014-01-01

The Movement for Global Mental Health (MGMH), established in 2008, is in a period of transition, as is the field of global mental health. The transfer of Secretariat functions from the Centre for International Mental Health to the Public Health Foundation of India was a suitable time to reflect on the goals of MGMH and on the form of organisational structure that would best serve the organisation in its efforts to achieve its goals. An online survey was sent to the 4,000 registered members of MGMH seeking the views of the membership on both the goals of MGMH and on the preferred form of organisational structure. There was near unanimous (95%) agreement with the MGMH goals as stated at the time of the survey. The current form of organisation of MGMH, a loose network of individuals and organisations registered through the MGMH website, was the least preferred (29.9%) form of organisation for the future of MGMH. More than two thirds (70.1%) of respondents would prefer a formal legal structure, with 60% of this group favouring a Charitable Organisation structure and 40% preferring an international Association structure. The response rate (7%) was too small and too skewed (predominantly academics and health professionals from high income countries) to allow any clear conclusions to be drawn from the survey. However, both the fact that responses were too few and skewed and the preferences expressed by respondents raise issues for careful consideration by the current MGMH Secretariat. The global mental health field and MGMH are in a time of transition. The move to the new secretariat is an opportunity for systematic consideration of the organisational structure and governance arrangements that will best serve the goals of MGMH.

Goals and organisational structure of the movement for global mental health

PubMed Central

2014-01-01

Background The Movement for Global Mental Health (MGMH), established in 2008, is in a period of transition, as is the field of global mental health. The transfer of Secretariat functions from the Centre for International Mental Health to the Public Health Foundation of India was a suitable time to reflect on the goals of MGMH and on the form of organisational structure that would best serve the organisation in its efforts to achieve its goals. Methods An online survey was sent to the 4,000 registered members of MGMH seeking the views of the membership on both the goals of MGMH and on the preferred form of organisational structure. Results There was near unanimous (95%) agreement with the MGMH goals as stated at the time of the survey. The current form of organisation of MGMH, a loose network of individuals and organisations registered through the MGMH website, was the least preferred (29.9%) form of organisation for the future of MGMH. More than two thirds (70.1%) of respondents would prefer a formal legal structure, with 60% of this group favouring a Charitable Organisation structure and 40% preferring an international Association structure. Discussion The response rate (7%) was too small and too skewed (predominantly academics and health professionals from high income countries) to allow any clear conclusions to be drawn from the survey. However, both the fact that responses were too few and skewed and the preferences expressed by respondents raise issues for careful consideration by the current MGMH Secretariat. Conclusions The global mental health field and MGMH are in a time of transition. The move to the new secretariat is an opportunity for systematic consideration of the organisational structure and governance arrangements that will best serve the goals of MGMH. PMID:25110518

Interior and its implications for the atmosphere. [effects of Titan interior structure on its atmospheric composition

NASA Technical Reports Server (NTRS)

Lewis, J. S.

1974-01-01

The bulk composition and interior structure of Titan required to explain the presence of a substantial methane atmosphere are shown to imply the presence of solid CH4 - 7H2O in Titan's primitive material. Consideration of the possible composition and structure of the present atmosphere shows plausible grounds for considering models with total atmospheric pressures ranging from approximately 20 mb up to approximately 1 kb. Expectations regarding the physical state of the surface and its chemical composition are strongly conditioned by the mass of atmosphere believed to be present. A surface of solid CH4, liquid CH4 solid, CH4 hydrate, H2O ice, aqueous NH3 solution, or even a non-surface of supercritical H2O-NH3-CH4 fluid could be rationalized.

Entanglement structures in qubit systems

NASA Astrophysics Data System (ADS)

Rangamani, Mukund; Rota, Massimiliano

2015-09-01

Using measures of entanglement such as negativity and tangles we provide a detailed analysis of entanglement structures in pure states of non-interacting qubits. The motivation for this exercise primarily comes from holographic considerations, where entanglement is inextricably linked with the emergence of geometry. We use the qubit systems as toy models to probe the internal structure, and introduce some useful measures involving entanglement negativity to quantify general features of entanglement. In particular, our analysis focuses on various constraints on the pattern of entanglement which are known to be satisfied by holographic sates, such as the saturation of Araki-Lieb inequality (in certain circumstances), and the monogamy of mutual information. We argue that even systems as simple as few non-interacting qubits can be useful laboratories to explore how the emergence of the bulk geometry may be related to quantum information principles.

The macro-structural variability of the human neocortex.

PubMed

Kruggel, Frithjof

2018-05-15

The human neocortex shows a considerable individual structural variability. While primary gyri and sulci are found in all normally developed brains and bear clear-cut gross structural descriptions, secondary structures are highly variable and not present in all brains. The blend of common and individual structures poses challenges when comparing structural and functional results from quantitative neuroimaging studies across individuals, and sets limits on the precision of location information much above the spatial resolution of current neuroimaging methods. This work aimed at quantifying structural variability on the neocortex, and at assessing the spatial relationship between regions common to all brains and their individual structural variants. Based on structural MRI data provided as the "900 Subjects Release" of the Human Connectome Project, a data-driven analytic approach was employed here from which the definition of seven cortical "communities" emerged. Apparently, these communities comprise common regions of structural features, while the individual variability is confined within a community. Similarities between the community structure and the state of the brain development at gestation week 32 lead suggest that communities are segregated early. Subdividing the neocortex into communities is suggested as anatomically more meaningful than the traditional lobar structure. Copyright © 2018 Elsevier Inc. All rights reserved.

Effect of Surface Oxidation on Interfacial Water Structure at a Pyrite (100) Surface as Studied by Molecular Dynamics Simulation

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

Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.

2015-06-01

In the first part of this paper, a Scanning Electron Microscopy and contact angle study of a pyrite surface (100) is reported describing the relationship between surface oxidation and the hydrophilic surface state. In addition to these experimental results, the following simulated surface states were examined using Molecular Dynamics Simulation (MDS): fresh unoxidized (100) surface; polysulfide at the (100) surface; elemental sulfur at the (100) surface. Crystal structures for the polysulfide and elemental sulfur at the (100) surface were simulated using Density Functional Theory (DFT) quantum chemical calculations. The well known oxidation mechanism which involves formation of a metal deficientmore » layer was also described with DFT. Our MDS results of the behavior of interfacial water at the fresh and oxidized pyrite (100) surfaces without/with the presence of ferric hydroxide include simulated contact angles, number density distribution for water, water dipole orientation, water residence time, and hydrogen-bonding considerations. The significance of the formation of ferric hydroxide islands in accounting for the corresponding hydrophilic surface state is revealed not only from experimental contact angle measurements but also from simulated contact angle measurements using MDS. The hydrophilic surface state developed at oxidized pyrite surfaces has been described by MDS, on which basis the surface state is explained based on interfacial water structure. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE funded work performed by Liem X. Dang. Battelle operates the Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.« less

Electronic Structure and Magnetic Phase Transition in Helicoidal Fe1 - x Co x Si Ferromagnets

NASA Astrophysics Data System (ADS)

Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

2018-02-01

LSDA + U + SO calculations of the electronic structure of helicoidal Fe1 - x Co x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T C and chiral fluctuations of the local magnetization at T > T C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T S ).

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3

NASA Astrophysics Data System (ADS)

Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

2016-12-01

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ~0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

A Consensus Model of Human Apolipoprotein A-I in its Monomeric and Lipid-free State

PubMed Central

Melchior, John T.; Walker, Ryan G.; Cooke, Allison L.; Morris, Jamie; Castleberry, Mark; Thompson, Thomas B.; Jones, Martin K.; Song, Hyun D.; Rye, Kerry-Anne; Oda, Mike N.; Sorci-Thomas, Mary G.; Thomas, Michael J.; Heinecke, Jay W.; Mei, Xiaohu; Atkinson, David; Segrest, Jere P.; Lund-Katz, Sissel; Phillips, Michael C.; Davidson, W. Sean

2017-01-01

Apolipoprotein (apo)A-I is an organizing scaffold protein that is critical to high density lipoprotein (HDL) structure and metabolism, likely mediating many of its cardioprotective properties. However, HDL biogenesis is poorly understood as lipid-free apoA-I has been notoriously resistant to high resolution structural study. Published models from low resolution techniques share certain features but vary considerably in shape and secondary structure. To tackle this central issue in lipoprotein biology, we assembled an unprecedented team of lipoprotein structural biologists and set out to build a consensus model of monomeric lipid-free human apoA-I. Combining novel and published cross-link constraints, small angle X-ray scattering (SAXS), hydrogen-deuterium exchange (H-DX) and crystallography data, we propose a time averaged model consistent with much of the experimental data published over the last 40 years. The model provides a long sought platform for understanding and testing details of HDL biogenesis, structure and function. PMID:29131142

Electronic structure and photochemistry of squaraine dyes: basic theoretical analysis and direct detection of the photoisomer of a symmetrical squarylium cyanine.

PubMed

Momicchioli, Fabio; Tatikolov, Aleksandr S; Vanossi, Davide; Ponterini, Glauco

2004-04-01

The photoisomerization kinetics of a squaraine dye has been the object both of experimental investigation and of interpretation in the framework of a qualitative theoretical model formulated by the aid of simple HMO calculations and orbital symmetry considerations. Such a model has first confirmed that the electronic structure and the spectroscopic properties of symmetrical squaraines are related to those of the parent cyanines, with ketocyanines as intermediate systems. Extension of the approach to structures twisted by 90[degree] about a polymethine bond has then provided insight into the electronic aspects and the mechanism of the photoisomerization of the squaraine under study. The reaction, previously indirectly investigated by fluorescence analysis, has been directly monitored by laser flash photolysis. These experiments indicate that, while photoisomerization is likely the main radiationless decay route from the spectroscopic minimum of the lowest excited singlet state (S(1)), the cis photoisomer is produced with only a 1% yield, likely because of an unfavourable cis/trans branching ratio from the perpendicular minimum of the S(1)-state potential energy surface. In contrast with what found for symmetrical cyanines, an increase in the solvent polarity was found to accelerate both the direct, excited-state reaction and, to a much larger extent, the ground-state back-isomerization. Such observations are consistent with predictions of the theoretical model and provide a clue for the identification of the isomerization coordinate.

Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3

NASA Astrophysics Data System (ADS)

Groszewicz, Pedro B.; Gröting, Melanie; Breitzke, Hergen; Jo, Wook; Albe, Karsten; Buntkowsky, Gerd; Rödel, Jürgen

2016-08-01

Lead-based relaxor ferroelectrics are key functional materials indispensable for the production of multilayer ceramic capacitors and piezoelectric transducers. Currently there are strong efforts to develop novel environmentally benign lead-free relaxor materials. The structural origins of the relaxor state and the role of composition modifications in these lead-free materials are still not well understood. In the present contribution, the solid-solution (100-x)(Bi1/2Na1/2)TiO3-xBaTiO3 (BNT-xBT), a prototypic lead-free relaxor is studied by the combination of solid-state nuclear magnetic resonance (NMR) spectroscopy, dielectric measurements and ab-initio density functional theory (DFT). For the first time it is shown that the peculiar composition dependence of the EFG distribution width (ΔQISwidth) correlates strongly to the dispersion in dielectric permittivity, a fingerprint of the relaxor state. Significant disorder is found in the local structure of BNT-xBT, as indicated by the analysis of the electric field gradient (EFG) in 23Na 3QMAS NMR spectra. Aided by DFT calculations, this disorder is attributed to a continuous unimodal distribution of octahedral tilting. These results contrast strongly to the previously proposed coexistence of two octahedral tilt systems in BNT-xBT. Based on these results, we propose that considerable octahedral tilt disorder may be a general feature of these oxides and essential for their relaxor properties.

NASA Automated Rendezvous and Capture Review. Executive summary

NASA Technical Reports Server (NTRS)

1991-01-01

In support of the Cargo Transfer Vehicle (CTV) Definition Studies in FY-92, the Advanced Program Development division of the Office of Space Flight at NASA Headquarters conducted an evaluation and review of the United States capabilities and state-of-the-art in Automated Rendezvous and Capture (AR&C). This review was held in Williamsburg, Virginia on 19-21 Nov. 1991 and included over 120 attendees from U.S. government organizations, industries, and universities. One hundred abstracts were submitted to the organizing committee for consideration. Forty-two were selected for presentation. The review was structured to include five technical sessions. Forty-two papers addressed topics in the five categories below: (1) hardware systems and components; (2) software systems; (3) integrated systems; (4) operations; and (5) supporting infrastructure.

Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations.

PubMed

Vequi-Suplicy, Cíntia C; Coutinho, Kaline; Lamy, M Teresa

2014-03-01

Several experimental and theoretical approaches can be used for a comprehensive understanding of solvent effects on the electronic structure of solutes. In this review, we revisit the influence of solvents on the electronic structure of the fluorescent probes Prodan and Laurdan, focusing on their electric dipole moments. These biologically used probes were synthesized to be sensitive to the environment polarity. However, their solvent-dependent electronic structures are still a matter of discussion in the literature. The absorption and emission spectra of Prodan and Laurdan in different solvents indicate that the two probes have very similar electronic structures in both the ground and excited states. Theoretical calculations confirm that their electronic ground states are very much alike. In this review, we discuss the electric dipole moments of the ground and excited states calculated using the widely applied Lippert-Mataga equation, using both spherical and spheroid prolate cavities for the solute. The dimensions of the cavity were found to be crucial for the calculated dipole moments. These values are compared to those obtained by quantum mechanics calculations, considering Prodan in vacuum, in a polarizable continuum solvent, and using a hybrid quantum mechanics-molecular mechanics methodology. Based on the theoretical approaches it is evident that the Prodan dipole moment can change even in the absence of solute-solvent-specific interactions, which is not taken into consideration with the experimental Lippert-Mataga method. Moreover, in water, for electric dipole moment calculations, it is fundamental to consider hydrogen-bonded molecules.

Solid-state acid-base interactions in complexes of heterocyclic bases with dicarboxylic acids: crystallography, hydrogen bond analysis, and 15N NMR spectroscopy.

PubMed

Li, Z Jane; Abramov, Yuriy; Bordner, Jon; Leonard, Jason; Medek, Ales; Trask, Andrew V

2006-06-28

A cancer candidate, compound 1, is a weak base with two heterocyclic basic nitrogens and five hydrogen-bonding functional groups, and is sparingly soluble in water rendering it unsuitable for pharmaceutical development. The crystalline acid-base pairs of 1, collectively termed solid acid-base complexes, provide significant increases in the solubility and bioavailability compared to the free base, 1. Three dicarboxylic acid-base complexes, sesquisuccinate 2, dimalonate 3, and dimaleate 4, show the most favorable physicochemical profiles and are studied in greater detail. The structural analyses of the three complexes using crystal structure and solid-state NMR reveal that the proton-transfer behavior in these organic acid-base complexes vary successively correlating with Delta pKa. As a result, 2 is a neutral complex, 3 is a mixed ionic and zwitterionic complex and 4 is an ionic salt. The addition of the acidic components leads to maximized hydrogen bond interactions forming extended three-dimensional networks. Although structurally similar, the packing arrangements of the three complexes are considerably different due to the presence of multiple functional groups and the flexible backbone of 1. The findings in this study provide insight into the structural characteristics of complexes involving heterocyclic bases and carboxylic acids, and demonstrate that X-ray crystallography and 15N solid-state NMR are truly complementary in elucidating hydrogen bonding interactions and the degree of proton transfer of these complexes.

Basins of distinct asymptotic states in the cyclically competing mobile five species game

NASA Astrophysics Data System (ADS)

Kim, Beomseok; Park, Junpyo

2017-10-01

We study the dynamics of cyclic competing mobile five species on spatially extended systems originated from asymmetric initial populations and investigate the basins for the three possible asymptotic states, coexistence of all species, existences of only two independent species, and the extinction. Through extensive numerical simulations, we find a prosperous dependence on initial conditions for species biodiversity. In particular, for fixed given equal densities of two relevant species, we find that only five basins for the existence of two independent species exist and they are spirally entangled for high mobility. A basin of coexistence is outbreaking when the mobility parameter is decreased through a critical value and surrounded by the other five basins. For fixed given equal densities of two independent species, however, we find that basin structures are not spirally entangled. Further, final states of two independent species are totally different. For all possible considerations, the extinction state is not witnessed which is verified by the survival probability. To provide the validity of basin structures from lattice simulations, we analyze the system in mean-field manners. Consequently, results on macroscopic levels are matched to direct lattice simulations for high mobility regimes. These findings provide a good insight into the fundamental issue of the biodiversity among many species than previous cases.

Light activation of the LOV protein Vivid generates a rapidly exchanging dimer†‡

PubMed Central

Zoltowski, Brian D.; Crane, Brian R.

2009-01-01

The fungal photoreceptor Vivid (VVD) plays an important role in the adaptation of blue-light responses in Neurospora crassa. VVD, an FAD-binding LOV (Light, Oxygen, Voltage) protein, couples light-induced cysteinyl-adduct formation at the flavin ring to conformational changes in the N-terminal cap (Ncap) of the VVD PAS domain. Size-exclusion chromatography (SEC), equilibrium ultracentrifugation, and static and dynamic light scattering show that these conformational changes generate a rapidly exchanging VVD dimer, with an expanded hydrodynamic radius. A three-residue N-terminal β-turn that assumes two different conformations in a crystal structure of a VVD C71V variant is essential for light-state dimerization. Residue substitutions at a critical hinge between the Ncap and PAS core can inhibit or enhance dimerization, whereas a Tyr to Trp substitution at the Ncap-to-PAS interface stabilizes the light-state dimer. Cross-linking through engineered disulfides indicates that the light-state dimer differs considerably from the dark-state dimer found in VVD crystal structures. These results verify the role of Ncap conformational changes in gating the photic response of Neurospora crassa, and indicate that LOV:LOV homo or hetero dimerization may be a mechanism for regulating light-activated gene expression. PMID:18553928

Carbon nanotubes: properties, synthesis, purification, and medical applications

PubMed Central

2014-01-01

Current discoveries of different forms of carbon nanostructures have motivated research on their applications in various fields. They hold promise for applications in medicine, gene, and drug delivery areas. Many different production methods for carbon nanotubes (CNTs) have been introduced; functionalization, filling, doping, and chemical modification have been achieved, and characterization, separation, and manipulation of individual CNTs are now possible. Parameters such as structure, surface area, surface charge, size distribution, surface chemistry, and agglomeration state as well as purity of the samples have considerable impact on the reactivity of carbon nanotubes. Otherwise, the strength and flexibility of carbon nanotubes make them of potential use in controlling other nanoscale structures, which suggests they will have a significant role in nanotechnology engineering. PMID:25170330

Trends in Labor Force Participation: How Much is Due to Changes in Pensions?

PubMed Central

Rohwedder, Susann

2011-01-01

In the United States, beginning in the late 1980s there was a substantial increase in the labor force participation of men and women in their 60s. Over the same time period the type of pension plans offered by employers shifted strongly from defined benefit plans to defined contribution plans. Defined benefit plans typically have optimal retirement ages embedded in their structure which induce early retirement, whereas defined contribution plans do not favor any particular retirement age. Based on panel data, this paper quantifies the increase in participation due to the change in pension structure. The main result is that the pension changes account for a considerable part of the increase, but other factors also made a contribution. PMID:21857886

Formation of Structure in the Universe

NASA Technical Reports Server (NTRS)

Bahcall, John; Fisher, Karl; Miralda-Escude, Jordi; Strauss, Michael; Weinberg, David

1997-01-01

This grant supported research by the investigators through summer salary support for Strauss and Weinberg, support for graduate students at Princeton University and Ohio State University, and travel, visitor, and publication support for the investigators. The grant originally had a duration of 1 year, and it was extended (without additional funding) for an additional year. The impact of the grant was considerable given its relatively modest duration and funding level, in part because it provided 'seed' funding to get Strauss and Weinberg started at new institutions, and in part because it was combined with support from subsequent grants. Here we summarize progress in the three general areas described in the grant proposal: Lyman alpha absorbers and the intergalactic medium, galaxy formation; and large scale structure.

Aeroservoelasticity

NASA Technical Reports Server (NTRS)

Noll, Thomas E.

1990-01-01

The paper describes recent accomplishments and current research projects along four main thrusts in aeroservoelasticity at NASA Langley. One activity focuses on enhancing the modeling and analysis procedures to accurately predict aeroservoelastic interactions. Improvements to the minimum-state method of approximating unsteady aerodynamics are shown to provide precise low-order models for design and simulation tasks. Recent extensions in aerodynamic correction-factor methodology are also described. With respect to analysis procedures, the paper reviews novel enhancements to matched filter theory and random process theory for predicting the critical gust profile and the associated time-correlated gust loads for structural design considerations. Two research projects leading towards improved design capability are also summarized: (1) an integrated structure/control design capability and (2) procedures for obtaining low-order robust digital control laws for aeroelastic applications.

The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique

NASA Astrophysics Data System (ADS)

Chen, Xiangping; Duan, Haiming; Cao, Biaobing; Long, Mengqiu

2018-03-01

The high-temperature first-principle molecular dynamics method used to obtain the low energy configurations of clusters [L. L. Wang and D. D. Johnson, PRB 75, 235405 (2007)] is extended to a considerably large temperature range by combination with the quenching technique. Our results show that there are strong correlations between the possibilities for obtaining the ground-state structure and the temperatures. Larger possibilities can be obtained at relatively low temperatures (as corresponds to the pre-melting temperature range). Details of the structural correlation with the temperature are investigated by taking the Pt13 cluster as an example, which suggests a quite efficient method to obtain the lowest-energy geometries of metal clusters.

Development of an integrated BEM approach for hot fluid structure interaction

NASA Technical Reports Server (NTRS)

Dargush, Gary F.; Banerjee, Prasanta K.; Honkala, Keith A.

1988-01-01

In the present work, the boundary element method (BEM) is chosen as the basic analysis tool, principally because the definition of temperature, flux, displacement and traction are very precise on a boundary-based discretization scheme. One fundamental difficulty is, of course, that a BEM formulation requires a considerable amount of analytical work, which is not needed in the other numerical methods. Progress made toward the development of a boundary element formulation for the study of hot fluid-structure interaction in Earth-to-Orbit engine hot section components is reported. The primary thrust of the program to date has been directed quite naturally toward the examination of fluid flow, since boundary element methods for fluids are at a much less developed state.

Ionospheric Multi-Point Measurements Using Tethered Satellite Sensors

NASA Technical Reports Server (NTRS)

Gilchrist, B. E.; Heelis, R. A.; Raitt, W. J.

1998-01-01

Many scientific questions concerning the distribution of electromagnetic fields and plasma structures in the ionosphere require measurements over relatively small temporal and spatial scales with as little ambiguity as possible. It is also often necessary to differentiate several geophysical parameters between horizontal and vertical gradients unambiguously. The availability of multiple tethered satellites or sensors, so-called "pearls-on-a-string," may make the necessary measurements practical. In this report we provide two examples of scientific questions which could benefit from such measurements (1) high-latitude magnetospheric-ionospheric coupling; and, (2) plasma structure impact on large and small-scale electrodynamics. Space tether state-of-the-art and special technical considerations addressing mission lifetime, sensor pointing, and multi-stream telemetry are reviewed.

Discursive archaeology: constituting knowledge of militant nurses in trade associations.

PubMed

Almeida, Deybson Borba de; Silva, Gilberto Tadeu Reis da; Freitas, Genival Fernandes de; Padilha, Maria Itayra; Almeida, Igor Ferreira Borba de

2018-05-01

To analyze the constituting knowledge of militant nurses in trade associations. Historical research, based on the oral history method, with a qualitative approach carried out with 11 nurses who are/were militants for professional issues since the 1980s in the state of Bahia. The data collected through semi-structured interviews were organized in the software n-vivo 10 and analyzed based on dialectical hermeneutics. We identified pedagogical, administrative, public health, sociological, and trade union background knowledge as constituent of militant individuals. Final considerations: The constituting knowledge of militant nurses are inscribed in the Social Sciences, distanced from biomedical knowledge and power, pointing at ways for structuring nursing curricula. We identified the Brazilian Association of Nursing as a space for political formation.

Carbon nanotubes: properties, synthesis, purification, and medical applications

NASA Astrophysics Data System (ADS)

Eatemadi, Ali; Daraee, Hadis; Karimkhanloo, Hamzeh; Kouhi, Mohammad; Zarghami, Nosratollah; Akbarzadeh, Abolfazl; Abasi, Mozhgan; Hanifehpour, Younes; Joo, Sang Woo

2014-08-01

Current discoveries of different forms of carbon nanostructures have motivated research on their applications in various fields. They hold promise for applications in medicine, gene, and drug delivery areas. Many different production methods for carbon nanotubes (CNTs) have been introduced; functionalization, filling, doping, and chemical modification have been achieved, and characterization, separation, and manipulation of individual CNTs are now possible. Parameters such as structure, surface area, surface charge, size distribution, surface chemistry, and agglomeration state as well as purity of the samples have considerable impact on the reactivity of carbon nanotubes. Otherwise, the strength and flexibility of carbon nanotubes make them of potential use in controlling other nanoscale structures, which suggests they will have a significant role in nanotechnology engineering.

Carbon nanotubes: properties, synthesis, purification, and medical applications.

PubMed

Eatemadi, Ali; Daraee, Hadis; Karimkhanloo, Hamzeh; Kouhi, Mohammad; Zarghami, Nosratollah; Akbarzadeh, Abolfazl; Abasi, Mozhgan; Hanifehpour, Younes; Joo, Sang Woo

2014-01-01

Current discoveries of different forms of carbon nanostructures have motivated research on their applications in various fields. They hold promise for applications in medicine, gene, and drug delivery areas. Many different production methods for carbon nanotubes (CNTs) have been introduced; functionalization, filling, doping, and chemical modification have been achieved, and characterization, separation, and manipulation of individual CNTs are now possible. Parameters such as structure, surface area, surface charge, size distribution, surface chemistry, and agglomeration state as well as purity of the samples have considerable impact on the reactivity of carbon nanotubes. Otherwise, the strength and flexibility of carbon nanotubes make them of potential use in controlling other nanoscale structures, which suggests they will have a significant role in nanotechnology engineering.

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.

PubMed

Boguslawski, Katharina; Réal, Florent; Tecmer, Paweł; Duperrouzel, Corinne; Gomes, André Severo Pereira; Legeza, Örs; Ayers, Paul W; Vallet, Valérie

2017-02-08

Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional multi-reference methods can treat active spaces that are often at the upper limit of what is required for a proper treatment of species with complex electronic structures, leaving no room for verifying their suitability. In this work we address the issue of properly defining the active spaces in such calculations, and introduce a protocol to determine optimal active spaces based on the use of the Density Matrix Renormalization Group algorithm and concepts of quantum information theory. We apply the protocol to elucidate the electronic structure and bonding mechanism of volatile plutonium oxides (PuO 3 and PuO 2 (OH) 2 ), species associated with nuclear safety issues for which little is known about the electronic structure and energetics. We show how, within a scalar relativistic framework, orbital-pair correlations can be used to guide the definition of optimal active spaces which provide an accurate description of static/non-dynamic electron correlation, as well as to analyse the chemical bonding beyond a simple orbital model. From this bonding analysis we are able to show that the addition of oxo- or hydroxo-groups to the plutonium dioxide species considerably changes the π-bonding mechanism with respect to the bare triatomics, resulting in bent structures with a considerable multi-reference character.

Radar cross section studies

NASA Technical Reports Server (NTRS)

Burnside, W. D.; Dominek, A. K.; Gupta, I. J.; Newman, E. H.; Pathak, P. H.; Peters, L., Jr.

1987-01-01

The ultimate goal is to generate experimental techniques and computer codes of rather general capability that would enable the aerospace industry to evaluate the scattering properties of aerodynamic shapes. Another goal involves developing an understanding of scattering mechanisms so that modification of the vehicular structure could be introduced within constraints set by aerodynamics. The development of indoor scattering measurement systems with special attention given to the compact range is another goal. There has been considerable progress in advancing state-of-the-art scattering measurements and control and analysis of the electromagnetic scattering from general targets.

A Study of Flexitime Effects in a Government Research Organization.

DTIC Science & Technology

1980-05-01

report on new individually-worded initiating structure and consideration subscales. College of Administrative Science, The Ohio State University...the relatively new concept called "FLEXITIME." In its simplest form, this consists of two parts. The first part is a "core time," which is a band of...etc.) ’ 1,. 6:0 a m. -Winter p =m. 01pring am. Summer p]m7Responsibilities for children (In school, babysitter , etc.) El2i 6:00 a.m. - 2:30 p.m. i2 6

Development of an integrated BEM approach for hot fluid structure interaction: BEST-FSI: Boundary Element Solution Technique for Fluid Structure Interaction

NASA Technical Reports Server (NTRS)

Dargush, G. F.; Banerjee, P. K.; Shi, Y.

1992-01-01

As part of the continuing effort at NASA LeRC to improve both the durability and reliability of hot section Earth-to-orbit engine components, significant enhancements must be made in existing finite element and finite difference methods, and advanced techniques, such as the boundary element method (BEM), must be explored. The BEM was chosen as the basic analysis tool because the critical variables (temperature, flux, displacement, and traction) can be very precisely determined with a boundary-based discretization scheme. Additionally, model preparation is considerably simplified compared to the more familiar domain-based methods. Furthermore, the hyperbolic character of high speed flow is captured through the use of an analytical fundamental solution, eliminating the dependence of the solution on the discretization pattern. The price that must be paid in order to realize these advantages is that any BEM formulation requires a considerable amount of analytical work, which is typically absent in the other numerical methods. All of the research accomplishments of a multi-year program aimed toward the development of a boundary element formulation for the study of hot fluid-structure interaction in Earth-to-orbit engine hot section components are detailed. Most of the effort was directed toward the examination of fluid flow, since BEM's for fluids are at a much less developed state. However, significant strides were made, not only in the analysis of thermoviscous fluids, but also in the solution of the fluid-structure interaction problem.

Design Considerations for Siting Grade Control Structures

DTIC Science & Technology

2001-12-01

require consideration before siting grade control structures. In the widest sense, the term grade control can be applied to any alteration in the...control structures. There are two basic types of grade control structures. One type can be referred to as a bed control structure as it is designed to...provide a hard point in the streambed that is capable of resisting the erosive forces of the degradational zone. The second type can be referred to

At-Risk Youth: Considerations for State-Level Policymakers, Including a Summary of Recent State-Level Actions in the Region.

ERIC Educational Resources Information Center

Regional Laboratory for Educational Improvement of the Northeast & Islands, Andover, MA.

In response to the growing dropout problem, most of the northeastern states (and islands) and many of their local districts have implemented policies and programs designed to reduce the number of students leaving school. This paper presents some observations, culled from various reports, for policymakers' consideration. Section I offers a set of…

SPIN CORRELATIONS OF THE FINAL LEPTONS IN THE TWO-PHOTON PROCESSES γγ → e+e-, μ+μ-, τ+τ-

NASA Astrophysics Data System (ADS)

Lyuboshitz, Valery V.; Lyuboshitz, Vladimir L.

2014-12-01

The spin structure of the process γγ → e+e- is theoretically investigated. It is shown that, if the primary photons are unpolarized, the final electron and positron are unpolarized as well but their spins are strongly correlated. For the final (e+e-) system, explicit expressions for the components of the correlation tensor are derived, and the relative fractions of singlet and triplet states are found. It is demonstrated that in the process γγ → e+e- one of the Bell-type incoherence inequalities for the correlation tensor components is always violated and, thus, spin correlations of the electron and positron in this process have the strongly pronounced quantum character. Analogous consideration can be wholly applied as well to the two-photon processes γγ → μ+μ- and γγ → τ+τ-, which become possible at considerably higher energies.

A mini review on hydrogels classification and recent developments in miscellaneous applications.

PubMed

Varaprasad, Kokkarachedu; Raghavendra, Gownolla Malegowd; Jayaramudu, Tippabattini; Yallapu, Murali Mohan; Sadiku, Rotimi

2017-10-01

Hydrogels are composed of three-dimensional smart and/or hungry networks, which do not dissolve in water but swell considerably in an aqueous medium, demonstrating an extraordinary ability to absorb water into the reticulated structure. Such inherent feature is a subject of considerable scientific research interest which leads to a dominating path in extending their potential in hi-tech applications. Over the past decades, significant progress has been made in the field of hydrogels. Further, explorations are continuously being made in all directions at an accelerated pace for their extensive usage. In view of this, the present review discusses the subject on the miscellaneous hydrogels with regard to their raw materials, methods of fabrication and applications. In addition, this article summarizes the classification of hydrogels, based on their cross-linking and physical states. Lately, a brief outlook on the future prospects of hydrogels is also presented. Copyright © 2017 Elsevier B.V. All rights reserved.

THE DEFINITION AND INTERPRETATION OF TERRESTRIAL ENVIRONMENT DESIGN INPUTS FOR VEHICLE DESIGN CONSIDERATIONS

NASA Technical Reports Server (NTRS)

Johnson, Dale L.; Keller, Vernon W.; Vaughan, William W.

2005-01-01

The description and interpretation of the terrestrial environment (0-90 km altitude) is an important driver of aerospace vehicle structural, control, and thermal system design. NASA is currently in the process of reviewing the meteorological information acquired over the past decade and producing an update to the 1993 Terrestrial Environment Guidelines for Aerospace Vehicle Design and Development handbook. This paper addresses the contents of this updated handbook, with special emphasis on new material being included in the areas of atmospheric thermodynamic models, wind dynamics, atmospheric composition, atmospheric electricity, cloud phenomena, atmospheric extremes, sea state, etc. In addition, the respective engineering design elements will be discussed relative to the importance and influence of terrestrial environment inputs that require consideration and interpretation for design applications. Specific lessons learned that have contributed to the advancements made in the acquisition, interpretation, application and awareness of terrestrial environment inputs for aerospace engineering applications are discussed.

On the Importance of Both Dimensional and Discrete Models of Emotion.

PubMed

Harmon-Jones, Eddie; Harmon-Jones, Cindy; Summerell, Elizabeth

2017-09-29

We review research on the structure and functions of emotions that has benefitted from a serious consideration of both discrete and dimensional perspectives on emotion. To illustrate this point, we review research that demonstrates: (1) how affective valence within discrete emotions differs as a function of individuals and situations, and how these differences relate to various functions; (2) that anger (and other emotional states) should be considered as a discrete emotion but there are dimensions around and within anger; (3) that similarities exist between approach-related positive and negative discrete emotions and they have unique motivational functions; (4) that discrete emotions and broad dimensions of emotions both have unique functions; and (5) evidence that a "new" discrete emotion with discrete functions exists within a broader emotion family. We hope that this consideration of both discrete and dimensional perspectives on emotion will assist in understanding the functions of emotions.

On the Importance of Both Dimensional and Discrete Models of Emotion

PubMed Central

Harmon-Jones, Eddie

2017-01-01

We review research on the structure and functions of emotions that has benefitted from a serious consideration of both discrete and dimensional perspectives on emotion. To illustrate this point, we review research that demonstrates: (1) how affective valence within discrete emotions differs as a function of individuals and situations, and how these differences relate to various functions; (2) that anger (and other emotional states) should be considered as a discrete emotion but there are dimensions around and within anger; (3) that similarities exist between approach-related positive and negative discrete emotions and they have unique motivational functions; (4) that discrete emotions and broad dimensions of emotions both have unique functions; and (5) evidence that a “new” discrete emotion with discrete functions exists within a broader emotion family. We hope that this consideration of both discrete and dimensional perspectives on emotion will assist in understanding the functions of emotions. PMID:28961185

Expert reasoning within an object-oriented framework

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

Bohn, S.J.; Pennock, K.A.

1991-10-01

A large number of contaminated waste sites across the United States await site remediation efforts. These sites can be physically complex, composed of multiple, possibly interacting, contaminants distributed throughout one or more media. The Remedial Action Assessment System (RAAS) is being designed and developed to support decisions concerning the selection of remediation alternatives. The goal of this system is to broaden the consideration of remediation alternatives, while reducing the time and cost of making these considerations. The Remedial Action Assessment System was designed and constructed using object-oriented techniques. It is a hybrid system which uses a combination of quantitative andmore » qualitative reasoning to consider and suggest remediation alternatives. the reasoning process that drives this application is centered around an object-oriented organization of remediation technology information. This paper briefly describes the waste remediation problem and then discusses the information structure and organization RAAS utilizes to address it. 4 refs., 4 figs.« less

Kidney Paired Donation and the "Valuable Consideration" Problem: The Experiences of Australia, Canada, and the United States.

PubMed

Toews, Maeghan; Giancaspro, Mark; Richards, Bernadette; Ferrari, Paolo

2017-09-01

As organ donation rates remain unable to meet the needs of individuals waiting for transplants, it is necessary to identify reasons for this shortage and develop solutions to address it. The introduction of kidney paired donation (KPD) programs represents one such innovation that has become a valuable tool in donation systems around the world. Although KPD has been successful in increasing kidney donation and transplantation, there are lingering questions about its legality. Donation through KPD is done in exchange for-and with the expectation of-a reciprocal kidney donation and transplantation. It is this reciprocity that has caused concern about whether KPD complies with existing law. Organ donation systems around the world are almost universally structured to legally prohibit the commercial exchange of organs. Australia, Canada, and the United States have accomplished this goal by prohibiting the exchange of an organ for "valuable consideration," which is a legal term that has not historically been limited to monetary exchange. Whether or not KPD programs violate this legislative prohibition will depend on the specific legislative provision being considered, and the legal system and case law of the particular jurisdiction in question. This article compares the experiences of Australia, Canada, and the United States in determining the legality of KPD and highlights the need for legal clarity and flexibility as donation and transplantation systems continue to evolve.

Opioid Use in the Twenty First Century: Similarities and Differences Across National Borders

PubMed Central

Vasilev, Georgi; Milcheva, Svetla; Vassileva, Jasmin

2016-01-01

Opinion Statement The global prevalence in the use of opiates and opioids has remained stable, though there were some unprecedented recent increases in opioid use and associated mortality and morbidity in the United States. Internationally, there is a strong tendency for consolidation of drug treatment strategies in favor of more systematic, structured and balanced approaches to regional and national drug policies. However, there are considerable differences in the scope, focus, and implementation of national drug policies and the political context is shaping drug prevention, treatment and rehabilitation efforts to an extent not typically observed in other public health domains. As a result, though in theory, there is a considerable multi-national agreement about the efficacy and effectiveness of different treatment modalities for opioid dependence, in practice, there are striking differences among different world regions and countries in the degree of implementation of these treatment modalities into clinical practice. Such discrepancies between theory and practice are observed even in high-income countries such as the United States and European Union member states, where evidence-based treatment modalities are still not well implemented into clinical practice. Despite the lack of evidence-based support for the role of detoxification as a stand-alone treatment for opioid use disorders, it appears to be the most widely used intervention for opioid use across the world. PMID:27493878

A Robust Semi-Parametric Test for Detecting Trait-Dependent Diversification.

PubMed

Rabosky, Daniel L; Huang, Huateng

2016-03-01

Rates of species diversification vary widely across the tree of life and there is considerable interest in identifying organismal traits that correlate with rates of speciation and extinction. However, it has been challenging to develop methodological frameworks for testing hypotheses about trait-dependent diversification that are robust to phylogenetic pseudoreplication and to directionally biased rates of character change. We describe a semi-parametric test for trait-dependent diversification that explicitly requires replicated associations between character states and diversification rates to detect effects. To use the method, diversification rates are reconstructed across a phylogenetic tree with no consideration of character states. A test statistic is then computed to measure the association between species-level traits and the corresponding diversification rate estimates at the tips of the tree. The empirical value of the test statistic is compared to a null distribution that is generated by structured permutations of evolutionary rates across the phylogeny. The test is applicable to binary discrete characters as well as continuous-valued traits and can accommodate extremely sparse sampling of character states at the tips of the tree. We apply the test to several empirical data sets and demonstrate that the method has acceptable Type I error rates. © The Author(s) 2015. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Fermi surface topology and hot spot distribution in the Kondo lattice system CeB 6

DOE PAGES

Neupane, Madhab; Alidoust, Nasser; Belopolski, Ilya; ...

2015-09-18

Rare-earth hexaborides have attracted considerable attention recently in connection to a variety of correlated phenomena including heavy fermions, superconductivity, and low-temperature magnetic phases. Here, we present high-resolution angle-resolved photoemission spectroscopy studies of trivalent CeB 6 and divalent BaB 6 rare-earth hexaborides. Here we find that the Fermi surface electronic structure of CeB 6 consists of large oval-shaped pockets around the X points of the Brillouin zone, whereas the states around the zone center Γ point are strongly renormalized. Our first-principles calculations agree with our experimental results around the X points but not around the Γ point, indicating areas of strongmore » renormalization located near Γ. The Ce quasiparticle states participate in the formation of hot spots at the Fermi surface, whereas the incoherent f states hybridize and lead to the emergence of dispersive features absent in the non-$f$ counterpart BaB 6. Lastly, our results provide an understanding of the electronic structure in rare-earth hexaborides, which will be useful in elucidating the nature of the exotic low-temperature phases in these materials.« less

Influence of oxygen vacancy on the electronic structure of CaCu3Ti4O12 and its deep-level vacancy trap states by first-principle calculation

NASA Astrophysics Data System (ADS)

Xiao, H. B.; Yang, C. P.; Huang, C.; Xu, L. F.; Shi, D. W.; Marchenkov, V. V.; Medvedeva, I. V.; Bärner, K.

2012-03-01

The electronic structure, formation energy, and transition energy levels of intrinsic defects have been studied using the density-functional method within the generalized gradient approximation for neutral and charged oxygen vacancy in CaCu3Ti4O12 (CCTO). It is found that oxygen vacancies with different charge states can be formed in CCTO under both oxygen-rich and poor conditions for nonequilibrium and higher-energy sintering processes; especially, a lower formation energy is obtained for poor oxygen environment. The charge transition level (0/1+) of the oxygen vacancy in CCTO is located at 0.53 eV below the conduction-band edge. The (1+/2+) transition occurs at 1.06 eV below the conduction-band edge. Oxygen vacancies of Vo1+ and Vo2+ are positive stable charge states in most gap regions and can act as a moderately deep donor for Vo1+ and a borderline deep for Vo2+, respectively. The polarization and dielectric constant are considerably enhanced by oxygen vacancy dipoles, due to the off-center Ti and Cu ions in CCTO.

Simulations of submonolayer Xe on Pt(111): The case for a chaotic low temperature phase

NASA Astrophysics Data System (ADS)

Novaco, Anthony D.; Bavaresco, Jessica

2018-04-01

Molecular dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the (111) surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While the motion of the atoms in the surface plane is treated with a standard two-dimensional molecular dynamics simulation, the model takes into consideration the thermal excitation of quantum states associated with surface-normal dynamics in an attempt to describe the apparent smoothing of the corrugation with increasing temperature. We examine the importance of this thermal smoothing to the relative stability of several observed and proposed low-temperature structures. Structure factor calculations are compared to experimental results in an attempt to determine the low temperature structure of this system. These calculations provide strong evidence that, at very low temperatures, the domain wall structure of a xenon monolayer adsorbed on a Pt(111) substrate possesses a chaotic-like nature, exhibiting long-lived meta-stable states with pinned domain walls, these walls having narrow widths and irregular shapes. This result is contrary to the standard wisdom regarding this system, namely, that the very low temperature phase of this system is a striped incommensurate phase. We present the case for further experimental investigation of this and similar systems as possible examples of chaotic low temperature phases in two dimensions.

The importance of forest structure for carbon fluxes of the Amazon rainforest

NASA Astrophysics Data System (ADS)

Rödig, Edna; Cuntz, Matthias; Rammig, Anja; Fischer, Rico; Taubert, Franziska; Huth, Andreas

2018-05-01

Precise descriptions of forest productivity, biomass, and structure are essential for understanding ecosystem responses to climatic and anthropogenic changes. However, relations between these components are complex, in particular for tropical forests. We developed an approach to simulate carbon dynamics in the Amazon rainforest including around 410 billion individual trees within 7.8 million km2. We integrated canopy height observations from space-borne LIDAR in order to quantify spatial variations in forest state and structure reflecting small-scale to large-scale natural and anthropogenic disturbances. Under current conditions, we identified the Amazon rainforest as a carbon sink, gaining 0.56 GtC per year. This carbon sink is driven by an estimated mean gross primary productivity (GPP) of 25.1 tC ha‑1 a‑1, and a mean woody aboveground net primary productivity (wANPP) of 4.2 tC ha‑1 a‑1. We found that successional states play an important role for the relations between productivity and biomass. Forests in early to intermediate successional states are the most productive, and woody above-ground carbon use efficiencies are non-linear. Simulated values can be compared to observed carbon fluxes at various spatial resolutions (>40 m). Notably, we found that our GPP corresponds to the values derived from MODIS. For NPP, spatial differences can be observed due to the consideration of forest successional states in our approach. We conclude that forest structure has a substantial impact on productivity and biomass. It is an essential factor that should be taken into account when estimating current carbon budgets or analyzing climate change scenarios for the Amazon rainforest.

The politics of HPV vaccination policy formation in the United States.

PubMed

Abiola, Sara E; Colgrove, James; Mello, Michelle M

2013-08-01

This article explores the political dimensions of policy formation for the human papillomavirus (HPV) vaccine through case studies of six states: California, Indiana, New Hampshire, New York, Texas, and Virginia. Using thematic content analysis of semistructured key informant interviews with policy stakeholders, newspaper articles, and archival materials, we describe the trajectory of public health policy developments for HPV immunization and analyze key influences on policy outcomes through the theoretical lens of the Multiple Streams framework. Specifically, we examine factors influencing the extent to which HPV was perceived as a problem meriting policy action; political forces that facilitated and impeded policy adoption, including interest-group opposition and structural and ideological features of the states' political environments; and factors affecting which policy alternatives received consideration. We find that effective policy entrepreneurship played a critical role in determining policy outcomes. We conclude by discussing lessons from the case of HPV vaccination for future efforts to craft vaccination policies.

Revised and extended level scheme of the doubly-odd nucleus {sup 188}Ir

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

Jungclaus, A.; Modamio, V.; Egido, J. L.

2008-02-15

High-spin states in the doubly odd Z=77 nucleus {sup 188}Ir were studied using the reaction {sup 186}W({sup 7}Li, 5n) at 59 MeV and the GASP spectrometer for {gamma}-ray detection. The level structures recently suggested to be built on the known 4.1(3) ms isomeric state of this nucleus have been considerably revised and extended and an isomer with a lifetime of 17.7(2) ns has been identified within the main decay sequence. In addition two rotational bands built on low spin states below the ms isomer have been observed for the first time. The basic features of the excitation scheme of {supmore » 188}Ir are discussed within the Hartree-Fock-Bogoliubov theory within the Lipkin-Nogami approach with the finite-range density-dependent Gogny force.« less

Review of thalamocortical resting-state fMRI studies in schizophrenia

PubMed Central

Giraldo-Chica, Monica; Woodward, Neil D.

2017-01-01

Brain circuitry underlying cognition, emotion, and perception is abnormal in schizophrenia. There is considerable evidence that the neuropathology of schizophrenia includes the thalamus, a key hub of cortical-subcortical circuitry and an important regulator of cortical activity. However, the thalamus is a heterogeneous structure composed of several nuclei with distinct inputs and cortical connections. Limitations of conventional neuroimaging methods and conflicting findings from post-mortem investigations have made it difficult to determine if thalamic pathology in schizophrenia is widespread or limited to specific thalamocortical circuits. Resting-state fMRI has proven invaluable for understanding the large-scale functional organization of the brain and investigating neural circuitry relevant to psychiatric disorders. This article summarizes resting-state fMRI investigations of thalamocortical functional connectivity in schizophrenia. Particular attention is paid to the course, diagnostic specificity, and clinical correlates of thalamocortical network dysfunction. PMID:27531067

Non-resonant inelastic x-ray scattering spectra of lithiated titanium oxides for battery applications

NASA Astrophysics Data System (ADS)

Nagle, Kenneth; Balasubramanian, Mali; Johnson, Christopher; Seidler, Gerald; Belharouak, Ilias

2008-03-01

Although lithium-ion batteries now see widespread use, there remain considerable questions concerning the basic solid state chemistry of both electrodes. Improved understanding of the local electronic structure, particularly the mechanism of charge transfer upon insertion and removal of lithium, could lead to innovation in battery design and improved performance. We present non-resonant inelastic x-ray scattering (NRIXS) spectra from 2p initial states in titanium; these spectra are among the first recorded for such states in a transition metal. These spectra were obtained using the lower energy resolution inelastic x-ray scattering (LERIX) spectrometer, which is capable of making simultaneous measurements at nineteen values of momentum transfer. We demonstrate the ability to obtain soft x-ray absorption-like information using a bulk-sensitive, hard x-ray technique. In addition, at high momentum transfer NRIXS provides information about non-dipole transitions that are inaccessible by soft x-ray spectroscopic methods.

Investigation of automated task learning, decomposition and scheduling

NASA Technical Reports Server (NTRS)

Livingston, David L.; Serpen, Gursel; Masti, Chandrashekar L.

1990-01-01

The details and results of research conducted in the application of neural networks to task planning and decomposition are presented. Task planning and decomposition are operations that humans perform in a reasonably efficient manner. Without the use of good heuristics and usually much human interaction, automatic planners and decomposers generally do not perform well due to the intractable nature of the problems under consideration. The human-like performance of neural networks has shown promise for generating acceptable solutions to intractable problems such as planning and decomposition. This was the primary reasoning behind attempting the study. The basis for the work is the use of state machines to model tasks. State machine models provide a useful means for examining the structure of tasks since many formal techniques have been developed for their analysis and synthesis. It is the approach to integrate the strong algebraic foundations of state machines with the heretofore trial-and-error approach to neural network synthesis.

Personality measures in the National Social Life, Health, and Aging Project.

PubMed

Iveniuk, James; Laumann, Edward O; Waite, Linda J; McClintock, Martha K; Tiedt, Andrew

2014-11-01

Provide recommendations for researchers on the use of the Big Five personality battery in the National Social Life, Health, and Aging Project (NSHAP), and ensure that the battery does proxy the Big Five. Also, describe the levels of Big Five traits across gender and age. We used an Exploratory Structural Equation Model (ESEM) to analyze NHSAP's personality battery, comparing NSHAP with the National Longitudinal Study of Midlife in the United States (MIDUS) and the Health and Retirement Study (HRS). ESEM revealed a 5-factor structure in the NSHAP battery, but with considerable cross-loadings. When these cross-loadings were not included in the model, model fit notably worsened. Reliabilities of Big Five scales were comparable to the HRS and MIDUS, even though NSHAP's battery is shorter. Women were considerably more Agreeable than men, although this gender gap closed among the oldest in the sample (80 years or older). Researchers will be able to make use of NSHAP's personality battery to examine a range of social, biological, and psychological factors at older ages, in light of individuals' general traits. We recommend models which allow for cross-loadings. Published by Oxford University Press on behalf of the Gerontological Society of America 2014.

State-Resolved Metal Nanoparticle Dynamics Viewed through the Combined Lenses of Ultrafast and Magneto-optical Spectroscopies.

PubMed

Zhao, Tian; Herbert, Patrick J; Zheng, Hongjun; Knappenberger, Kenneth L

2018-06-19

Electronic carrier dynamics play pivotal roles in the functional properties of nanomaterials. For colloidal metals, the mechanisms and influences of these dynamics are structure dependent. The coherent carrier dynamics of collective plasmon modes for nanoparticles (approximately 2 nm and larger) determine optical amplification factors that are important to applied spectroscopy techniques. In the nanocluster domain (sub-2 nm), carrier coupling to vibrational modes affects photoluminescence yields. The performance of photocatalytic materials featuring both nanoparticles and nanoclusters also depends on the relaxation dynamics of nonequilibrium charge carriers. The challenges for developing comprehensive descriptions of carrier dynamics spanning both domains are multifold. Plasmon coherences are short-lived, persisting for only tens of femtoseconds. Nanoclusters exhibit discrete carrier dynamics that can persist for microseconds in some cases. On this time scale, many state-dependent processes, including vibrational relaxation, charge transfer, and spin conversion, affect carrier dynamics in ways that are nonscalable but, rather, structure specific. Hence, state-resolved spectroscopy methods are needed for understanding carrier dynamics in the nanocluster domain. Based on these considerations, a detailed understanding of structure-dependent carrier dynamics across length scales requires an appropriate combination of spectroscopic methods. Plasmon mode-specific dynamics can be obtained through ultrafast correlated light and electron microscopy (UCLEM), which pairs interferometric nonlinear optical (INLO) with electron imaging methods. INLO yields nanostructure spectral resonance responses, which capture the system's homogeneous line width and coherence dynamics. State-resolved nanocluster dynamics can be obtained by pairing ultrafast with magnetic-optical spectroscopy methods. In particular, variable-temperature variable-field (VTVH) spectroscopies allow quantification of transient, excited states, providing quantification of important parameters such as spin and orbital angular momenta as well as the energy gaps that separate electronic fine structure states. Ultrafast two-dimensional electronic spectroscopy (2DES) can be used to understand how these details influence state-to-state carrier dynamics. In combination, VTVH and 2DES methods can provide chemists with detailed information regarding the structure-dependent and state-specific flow of energy through metal nanoclusters. In this Account, we highlight recent advances toward understanding structure-dependent carrier dynamics for metals spanning the sub-nanometer to tens of nanometers length scale. We demonstrate the use of UCLEM methods for arresting interband scattering effects. For sub-nanometer thiol-protected nanoclusters, we discuss the effectiveness of VTVH for distinguishing state-specific radiative recombination originating from a gold core versus organometallic protecting layers. This state specificity is refined further using femtosecond 2DES and two-color methods to isolate so-called superatom state dynamics and vibrationally mediated spin-conversion and emission processes. Finally, we discuss prospects for merging VTVH and 2DES methods into a single platform.

Design sensitivity analysis of rotorcraft airframe structures for vibration reduction

NASA Technical Reports Server (NTRS)

Murthy, T. Sreekanta

1987-01-01

Optimization of rotorcraft structures for vibration reduction was studied. The objective of this study is to develop practical computational procedures for structural optimization of airframes subject to steady-state vibration response constraints. One of the key elements of any such computational procedure is design sensitivity analysis. A method for design sensitivity analysis of airframes under vibration response constraints is presented. The mathematical formulation of the method and its implementation as a new solution sequence in MSC/NASTRAN are described. The results of the application of the method to a simple finite element stick model of the AH-1G helicopter airframe are presented and discussed. Selection of design variables that are most likely to bring about changes in the response at specified locations in the airframe is based on consideration of forced response strain energy. Sensitivity coefficients are determined for the selected design variable set. Constraints on the natural frequencies are also included in addition to the constraints on the steady-state response. Sensitivity coefficients for these constraints are determined. Results of the analysis and insights gained in applying the method to the airframe model are discussed. The general nature of future work to be conducted is described.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Partially ordered state of ice XV

PubMed Central

Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.

2016-01-01

Most ice polymorphs have order–disorder “pairs” in terms of hydrogen positions, which contributes to the rich variety of ice polymorphs; in fact, three recently discovered polymorphs— ices XIII, XIV, and XV—are ordered counter forms to already identified disordered phases. Despite the considerable effort to understand order–disorder transition in ice crystals, there is an inconsistency among the various experiments and calculations for ice XV, the ordered counter form of ice VI, i.e., neutron diffraction observations suggest antiferroelectrically ordered structures, which disagree with dielectric measurement and theoretical studies, implying ferroelectrically ordered structures. Here we investigate in-situ neutron diffraction measurements and density functional theory calculations to revisit the structure and stability of ice XV. We find that none of the completely ordered configurations are particular favored; instead, partially ordered states are established as a mixture of ordered domains in disordered ice VI. This scenario in which several kinds of ordered configuration coexist dispels the contradictions in previous studies. It means that the order–disorder pairs in ice polymorphs are not one-to-one correspondent pairs but rather have one-to-n correspondence, where there are n possible configurations at finite temperature. PMID:27375120

Ethnic and Gender Considerations in the Use of Facial Injectables: African-American Patients.

PubMed

Burgess, Cheryl; Awosika, Olabola

2015-11-01

The United States is becoming increasingly more diverse as the nonwhite population continues to rise faster than ever. By 2044, the US Census Bureau projects that greater than 50% of the US population will be of nonwhite descent. Ethnic patients are the quickest growing portion of the cosmetic procedures market, with African-Americans comprising 7.1% of the 22% of ethnic minorities who received cosmetic procedures in the United States in 2014. The cosmetic concerns and natural features of this ethnic population are unique and guided by differing structural and aging processes than their white counterparts. As people of color increasingly seek nonsurgical cosmetic procedures, dermatologists and cosmetic surgeons must become aware that the Westernized look does not necessarily constitute beauty in these diverse people. The use of specialized aesthetic approaches and understanding of cultural and ethnic-specific features are warranted in the treatment of these patients. This article will review the key principles to consider when treating African-American patients, including the average facial structure of African-Americans, the impact of their ethnicity on aging and structure of face, and soft-tissue augmentation strategies specific to African-American skin.

Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U

NASA Astrophysics Data System (ADS)

Krauss, M.; Stevens, W. J.

2003-01-01

Using a modified version of the Alchemy electronic structure code and relativistic pseudopotentials, the electronic structure of the ground and low lying excited states of UO, NdO, and NdO + have been calculated at the Hartree-Fock (HF) and multiconfiguration self-consistent field (MCSCF) levels of theory. Including results from an earlier study of UO + this provides the information for a comparative analysis of a lanthanide and an actinide diatomic oxide. UO and NdO are both described formally as M +2 O -2 and the cations as M +3 O -2 , but the HF and MCSCF calculations show that these systems are considerably less ionic due to large charge back-transfer in the πorbitals. The electronic states putatively arise from the ligand field (oxygen anion) perturbed f 4 , sf 3 , df 3 , sdf 2 , or s 2 f 2 states of M +2 and f 3 , sf 2 or df 2 states of M +3 . Molecular orbital results show a substantial stabilization of the sf 3 or s 2 f 2 configurations relative to the f 4 or df 3 configurations that are the even or odd parity ground states in the M +2 free ion. The compact f and d orbitals are more destabilized by the anion field than the diffuse s orbital. The ground states of the neutral species are dominated by orbitals arising from the M +2 sf 3 term, and all the potential energy curves arising from this configuration are similar, which allows an estimate of the vibrational frequencies for UO and NdO of 862 cm -1 and 836 cm -1 , respectively. For NdO + and UO + the excitation energies for the Ωstates were calculated with a valence configuration interaction method using ab initio effective spin-orbit operators to couple the molecular orbital configurations. The results for NdO + are very comparable with the results for UO + , and show the vibrational and electronic states to be interleaved.

Ecosystem health: I. Measuring ecosystem health

NASA Astrophysics Data System (ADS)

Schaeffer, David J.; Herricks, Edwin E.; Kerster, Harold W.

1988-07-01

Ecosystem analysis has been advanced by an improved understanding of how ecosystems are structured and how they function. Ecology has advanced from an emphasis on natural history to consideration of energetics, the relationships and connections between species, hierarchies, and systems theory. Still, we consider ecosystems as entities with a distinctive character and individual characteristics. Ecosystem maintenance and preservation form the objective of impact analysis, hazard evaluation, and other management or regulation activities. In this article we explore an approach to ecosystem analysis which identifies and quantifies factors which define the condition or state of an ecosystem in terms of health criteria. We relate ecosystem health to human/nonhuman animal health and explore the difficulties of defining ecosystem health and suggest criteria which provide a functional definition of state and condition. We suggest that, as has been found in human/nonhuman animal health studies, disease states can be recognized before disease is of clinical magnitude. Example disease states for ecosystems are functionally defined and discussed, together with test systems for their early detection.

Applicability of ERTS-1 to lineament and photogeologic mapping in Montana: Preliminary report

NASA Technical Reports Server (NTRS)

Weidman, R. M.; Alt, D. D.; Flood, R. E.; Hawley, K. T.; Wackwitz, L. K.; Berg, R. B.; Johns, W. M.

1973-01-01

A lineament map prepared from a mosaic of western Montana shows about 85 lines not represented on the state geologic map, including elements of a northeast-trending set through central western Montana which merit ground truth checking and consideration in regional structural analysis. Experimental fold annotation resulted in a significant local correction to the state geologic map. Photogeologic mapping studies produced only limited success in identification of rock types, but they did result in the precise delineation of a late Cretaceous or early Tertiary volcanic field (Adel Mountain field) and the mapping of a connection between two granitic bodies shown on the state map. Imagery was used successfully to map clay pans associated with bentonite beds in gently dipping Bearpaw Shale. It is already apparent that ERTS imagery should be used to facilitate preparation of a much needed statewide tectonic map and that satellite imagery mapping, aided by ground calibration, provides and economical means to discover and correct errors in the state geologic map.

78 FR 29117 - After Final Consideration Pilot Program 2.0

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-17

...] After Final Consideration Pilot Program 2.0 AGENCY: United States Patent and Trademark Office, Commerce... Final Consideration Pilot Program (AFCP) to create the After Final Consideration Pilot Program 2.0 (AFCP... without modifications) depending on feedback from the participants and the effectiveness of the pilot...

Neutron stars structure in the context of massive gravity

NASA Astrophysics Data System (ADS)

Hendi, S. H.; Bordbar, G. H.; Eslam Panah, B.; Panahiyan, S.

2017-07-01

Motivated by the recent interests in spin-2 massive gravitons, we study the structure of neutron star in the context of massive gravity. The modifications of TOV equation in the presence of massive gravity are explored in 4 and higher dimensions. Next, by considering the modern equation of state for the neutron star matter (which is extracted by the lowest order constrained variational (LOCV) method with the AV18 potential), different physical properties of the neutron star (such as Le Chatelier's principle, stability and energy conditions) are investigated. It is shown that consideration of the massive gravity has specific contributions into the structure of neutron star and introduces new prescriptions for the massive astrophysical objects. The mass-radius relation is examined and the effects of massive gravity on the Schwarzschild radius, average density, compactness, gravitational redshift and dynamical stability are studied. Finally, a relation between mass and radius of neutron star versus the Planck mass is extracted.

Evolution of integrated panel structural design and interfaces for PV power plants

NASA Technical Reports Server (NTRS)

Arnett, J. C.; Anderson, A. J.; Robertson, R. E.

1983-01-01

The evolution of integrated photovoltaic (PV) panel design at ARCO Solar is discussed. Historically, framed PV modules of about 1 x 4-ft size were individually mounted in the field on fixed support structures and interconnected electrically with cables to build higher-power arrays. When ARCO Solar saw the opportunity in 1982 to marry its PV modules with state-of-the-art heliostat trackers developed by ARCO Power Systems, it became obvious that mounting individual modules was impractical. For this project, the framed modules were factory-assembled into panels and interconnected with cables before being mounted on the trackers. Since then, ARCO Solar made considerable progress and gained substantial experience in the design and fabrication of large PV panels. Constraints and criteria considered in these design activities included static and dynamic loads; assembly and transportation equipment and logistics, structural and electrical interfaces, and safety and grounding concerns.

Strength Investigations in Aircraft Construction Under Repeated Application of the Load

NASA Technical Reports Server (NTRS)

Gassner, E.

1946-01-01

In the calculation of the dimensions of modern machines and building constructions, account is taken of the frequency of the occurrence of the anticipated loads. It is generally assumed that these loads will be repeated an infinite number, or at any rate some millions, of times during the total working life of the construction, When calculating the dimensions of the structural parts of aircraft, on the contrary, a consideration only of those frequencies in the appearance of the loads which actually come into play in the various states of stress is allowable. This is because in aircraft construction it is absolutely essential not only to ensure adequate structural strength but also to keep down the structural weight to the lowest possible limit, Strength tests in which this requirement is directly taken into account have recently been carried out by the DVL Material Strength Department.

23 CFR 650.709 - Special considerations.

Code of Federal Regulations, 2010 CFR

2010-04-01

... candidates in States that have not previously been allocated discretionary bridge funds. In addition, consideration will be given to candidates that receive additional funds or contributions from local, State... share of the project. These funds or contributions may be used to reduce the total project cost for use...

On the Possibility of using Alluminium-Magnesium Alloys with Improved Mechanical Characteristics for Body Elements of Zenit-2S Launch Vehicle Propellant Tanks

NASA Astrophysics Data System (ADS)

Sitalo, V.; Lytvyshko, T.

2002-01-01

Yuzhnoye SDO developed several generations of launch vehicles and spacecraft that are characterized by weight perfection, optimal cost, accuracy of output geometrical characteristics, stable strength characteristics, high tightness. The main structural material of launch vehicles are thermally welded non-strengthened aluminium- magnesium alloys. The aluminium-magnesium alloys in the annealed state have insufficiently high strength characteristics. Considerable increase of yield strength of sheets and plates can be reached by cold working but in this case, plasticity reduces. An effective way to improve strength of aluminium-magnesium alloys is their alloying with scandium. The alloying with scandium leads to modification of the structure of ingots (size reduction of cast grain) and formation of supersaturated solid solutions of scandium and aluminium during crystallization. During subsequent heatings (annealing of the ingots, heating for deformation) the solid solution disintegrates with the formation of disperse particles of Al3Sc type, that cause great strengthening of the alloy. High degree of dispersion and density of distribution in the matrix of secondary Al3Sc particles contribute to the considerable increase of the temperature of recrystallization of deformed intermediate products and to the formation of stable non-recrystallized structure. The alloying of alluminium-magnesium alloys with scandium increases their strength and operational characteristics, preserves their technological and corrosion properties, improves weldability. The alloys can be used within the temperature limits ­196-/+150 0C. The experimental structures of propellant tanks made of alluminium-magnesium alloys with scandium have been manufactured and tested. It was ascertained that the propellant tanks have higher margin of safety during loading with internal pressure and higher stability factor of the shrouds during loading with axial compression force which is caused by higher value of yield strength. The analysis of the performed work showed good prospects of using the alluminium-magnesium alloys with increased mechanical characteristics for making body elements of propellant tanks of the Zenit -2S launch vehicles. The use of these alloys can give the increase of structural strength by 20-30% and considerable increase of payload weight.

Organic Micro/Nanoscale Lasers.

PubMed

Zhang, Wei; Yao, Jiannian; Zhao, Yong Sheng

2016-09-20

Micro/nanoscale lasers that can deliver intense coherent light signals at (sub)wavelength scale have recently captured broad research interest because of their potential applications ranging from on-chip information processing to high-throughput sensing. Organic molecular materials are a promising kind of ideal platform to construct high-performance microlasers, mainly because of their superiority in abundant excited-state processes with large active cross sections for high gain emissions and flexibly assembled structures for high-quality microcavities. In recent years, ever-increasing efforts have been dedicated to developing such organic microlasers toward low threshold, multicolor output, broadband tunability, and easy integration. Therefore, it is increasingly important to summarize this research field and give deep insight into the structure-property relationships of organic microlasers to accelerate the future development. In this Account, we will review the recent advances in organic miniaturized lasers, with an emphasis on tunable laser performances based on the tailorable microcavity structures and controlled excited-state gain processes of organic materials toward integrated photonic applications. Organic π-conjugated molecules with weak intermolecular interactions readily assemble into regular nanostructures that can serve as high-quality optical microcavities for the strong confinement of photons. On the basis of rational material design, a series of optical microcavities with different structures have been controllably synthesized. These microcavity nanostructures can be endowed with effective four-level dynamic gain processes, such as excited-state intramolecular charge transfer, excited-state intramolecular proton transfer, and excimer processes, that exhibit large dipole optical transitions for strongly active gain behaviors. By tailoring these excited-state processes with molecular/crystal engineering and external stimuli, people have effectively modulated the performances of organic micro/nanolasers. Furthermore, by means of controlled assembly and tunable laser performances, efficient outcoupling of microlasers has been successfully achieved in various organic hybrid microstructures, showing considerable potential for the integrated photonic applications. This Account starts by presenting an overview of the research evolution of organic microlasers in terms of microcavity resonators and energy-level gain. Then a series of strategies to tailor the microcavity structures and excited-state dynamics of organic nanomaterials for the modulation of lasing performances are highlighted. In the following part, we introduce the construction and advanced photonic functionalities of organic-microlaser-based hybrid structures and their applications in integrated nanophotonics. Finally, we provide our outlook on the current challenges as well as the future development of organic microlasers. It is anticipated that this Account will provide inspiration for the development of miniaturized lasers with desired performances by tailoring of excited-state processes and microcavity structures toward integrated photonic applications.

Tailoring the Employment of Offshore Wind Turbine Support Structure Load Mitigation Controllers

NASA Astrophysics Data System (ADS)

Shrestha, Binita; Kühn, Martin

2016-09-01

The currently available control concepts to mitigate aerodynamic and hydrodynamic induced support structure loads reduce either fore-aft or side-to-side damage under certain operational conditions. The load reduction is achieved together with an increase in loads in other components of the turbine e.g. pitch actuators or drive train, increasing the risk of unscheduled maintenance. The main objective of this paper is to demonstrate a methodology for reduction of support structure damage equivalent loads (DEL) in fore-aft and side-to-side directions using already available control concepts. A multi-objective optimization problem is formulated to minimize the DELs, while limiting the collateral effects of the control algorithms for load reduction. The optimization gives trigger values of sea state condition for the activation or deactivation of certain control concepts. As a result, by accepting the consumption of a small fraction of the load reserve in the design load envelope of other turbine components, a considerable reduction of the support structure loads is facilitated.

Effect of structural phase transformation in FeGaO{sub 3} on its magnetic and ferroelectric properties

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

Lone, A. G., E-mail: agl221986@gmail.com; Bhowmik, R. N.

2015-06-24

We investigate the structural phase transformation from orthorhombic to rhombohedral structure in FeGaO{sub 3} by adopting a combined effect of mechanical alloying/milling and solid state sintering techniques. The structural phase formation of the FeGaO{sub 3} compound has been characterized by X-ray diffraction pattern. Mechanical milling played a significant role on the stabilization of rhombohedral phase in FeGaO{sub 3}, where as high temperature sintering stabilized the system in orthorhombic phase. A considerable difference has been observed in magnetic and ferroelectric properties of the system in two phases. The system in rhombohedral (R-3c) phase exhibited better ferromagnetic and of ferroelectric properties atmore » room temperature in comparison to orthorhombic (Pc2{sub 1}n) phase. The rhombohedral phase appears to be good for developing metal doped hematite system for spintronics applications and in that process mechanical milling played an important role.« less

Structural investigation of chemically synthesized ferrite magnetic nanomaterials

NASA Astrophysics Data System (ADS)

Uyanga, E.; Sangaa, D.; Hirazawa, H.; Tsogbadrakh, N.; Jargalan, N.; Bobrikov, I. A.; Balagurov, A. M.

2018-05-01

In recent times, interest in ferrite magnetic nanomaterials has considerably grown, mainly due to their highly promising medical and biological applications. Spinel ferrite powder samples, with high heat generation abilities in AC magnetic fields, were studied for their application to the hyperthermia treatment of cancer tumors. These properties of ferrites strongly depend on their chemical composition, ion distribution between crystallographic positions, magnetic structure and method of preparation. In this study, crystal and magnetic structures of several magnetic spinels were investigated by neutron diffraction. The explanation of the mechanism triggering the heat generation ability in the magnetic materials, and the electronic and magnetic states of ferrite-spinel type structures, were theoretically defined by a first-principles method. Ferrites with the composition of CuxMg1-xFe2O4 have been investigated as a heat generating magnetic nanomaterial. Atomic fraction of copper in ferrite was varied between 0 and 100% (that is, x between 0 and 1.0 with 0.2 steps), with the copper dope limit corresponding to appear a tetragonal phase.

Scheduling policies of intelligent sensors and sensor/actuators in flexible structures

NASA Astrophysics Data System (ADS)

Demetriou, Michael A.; Potami, Raffaele

2006-03-01

In this note, we revisit the problem of actuator/sensor placement in large civil infrastructures and flexible space structures within the context of spatial robustness. The positioning of these devices becomes more important in systems employing wireless sensor and actuator networks (WSAN) for improved control performance and for rapid failure detection. The ability of the sensing and actuating devices to possess the property of spatial robustness results in reduced control energy and therefore the spatial distribution of disturbances is integrated into the location optimization measures. In our studies, the structure under consideration is a flexible plate clamped at all sides. First, we consider the case of sensor placement and the optimization scheme attempts to produce those locations that minimize the effects of the spatial distribution of disturbances on the state estimation error; thus the sensor locations produce state estimators with minimized disturbance-to-error transfer function norms. A two-stage optimization procedure is employed whereby one first considers the open loop system and the spatial distribution of disturbances is found that produces the maximal effects on the entire open loop state. Once this "worst" spatial distribution of disturbances is found, the optimization scheme subsequently finds the locations that produce state estimators with minimum transfer function norms. In the second part, we consider the collocated actuator/sensor pairs and the optimization scheme produces those locations that result in compensators with the smallest norms of the disturbance-to-state transfer functions. Going a step further, an intelligent control scheme is presented which, at each time interval, activates a subset of the actuator/sensor pairs in order provide robustness against spatiotemporally moving disturbances and minimize power consumption by keeping some sensor/actuators in sleep mode.

46 CFR 190.01-15 - Special consideration.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Special consideration. 190.01-15 Section 190.01-15 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) OCEANOGRAPHIC RESEARCH VESSELS CONSTRUCTION AND ARRANGEMENT Hull Structure § 190.01-15 Special consideration. (a) Special consideration will...

Elastic scattering of spin-polarized electrons and positrons from 23Na nuclei

NASA Astrophysics Data System (ADS)

Jakubassa-Amundsen, D. H.

2018-07-01

Differential cross sections and polarization correlations for the scattering of relativistic spin-polarized leptons from unpolarized ground-state sodium nuclei are calculated within the distorted-wave Born approximation (DWBA). Various nuclear ground-state charge distributions are probed. Besides potential scattering, also electric C2 and magnetic M1 and M3 transitions are taken into account. It is shown that even for a light nucleus such as 23Na there are considerable electron-positron differences at high collision energies and large scattering angles. In particular, the symmetry of the Sherman function with respect to a global sign change, as predicted by the second-order Born approximation when replacing electrons by positrons, is broken whenever the diffraction structures come into play beyond 100 MeV.

Solvent effect on the vibrational spectra of Carvedilol.

PubMed

Billes, Ferenc; Pataki, Hajnalka; Unsalan, Ozan; Mikosch, Hans; Vajna, Balázs; Marosi, György

2012-09-01

Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrational frequencies and force constants. The same calculations were done for the molecule in DMSO and aqueous solutions applying the PCM method. The calculated force constants were scaled to the experimentally observed solid state frequencies. The characters of the vibrational modes were determined by their potential energy distributions. Solvent effects on the molecular properties were interpreted. Based on these results vibrational spectra were simulated. Copyright © 2012 Elsevier B.V. All rights reserved.

Three-dimensional vectorial multifocal arrays created by pseudo-period encoding

NASA Astrophysics Data System (ADS)

Zeng, Tingting; Chang, Chenliang; Chen, Zhaozhong; Wang, Hui-Tian; Ding, Jianping

2018-06-01

Multifocal arrays have been attracting considerable attention recently owing to their potential applications in parallel optical tweezers, parallel single-molecule orientation determination, parallel recording and multifocal multiphoton microscopy. However, the generation of vectorial multifocal arrays with a tailorable structure and polarization state remains a great challenge, and reports on multifocal arrays have hitherto been restricted either to scalar focal spots without polarization versatility or to regular arrays with fixed spacing. In this work, we propose a specific pseudo-period encoding technique to create three-dimensional (3D) vectorial multifocal arrays with the ability to manipulate the position, polarization state and intensity of each focal spot. We experimentally validated the flexibility of our approach in the generation of 3D vectorial multiple spots with polarization multiplicity and position tunability.

The dynamics of particle disks. III - Dense and spinning particle disks. [development of kinetic theory for planetary rings

NASA Technical Reports Server (NTRS)

Araki, Suguru

1991-01-01

The kinetic theory of planetary rings developed by Araki and Tremaine (1986) and Araki (1988) is extended and refined, with a focus on the implications of finite particle size: (1) nonlocal collisions and (2) finite filling factors. Consideration is given to the derivation of the equations for the local steady state, the low-optical-depth limit, and the steady state at finite filling factors (including the effects of collision inelasticity, spin degrees of freedom, and self-gravity). Numerical results are presented in extensive graphs and characterized in detail. The importance of distinguishing effects (1) and (2) at low optical depths is stressed, and the existence of vertical density profiles with layered structures at high filling factors is demonstrated.

Disequilibrium condensation environments in space - A frontier in thermodynamics

NASA Technical Reports Server (NTRS)

De, B. R.

1979-01-01

The thermal-disequilibrium aspect of the problem of dust-particle formation from a gas phase in an open space environment is discussed in an effort to draw attention to the space condensation environment as an interesting arena for application and extension of the ideas and formalisms of nonequilibrium thermodynamics. It is shown that quasi-steady states with a disequilibrium between the gas-phase kinetic temperature and the condensed-phase internal temperature appear to be the norm of condensation environments in space. Consideration of the case of condensation onto a bulk condensed phase indicates that these quasi-steady states may constitute Prigogine dissipative structures. It is suggested that a proper study of the process of condensation in a space environment should include any effects arising from thermal disequilibrium.

Relationship and Perception Between Korea and the United States

DTIC Science & Technology

1990-06-01

the official policy or po- sition of the D~epartmnent of Defense or the U.S. Government. 17 Cosati codes IS Subject ’ lerms...clause.’ The second clause in Article I was later to become the subject of considerable discussion 9 between Korea and the United States. It stated...both military and political considerations to accept the surrender of the Japanese forces and to deter the Soviet Union from

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

Gobrecht, David; Cristallo, Sergio; Piersanti, Luciano

Silicon carbide (SiC) grains are a major dust component in carbon-rich asymptotic giant branch stars. However, the formation pathways of these grains are not fully understood. We calculate ground states and energetically low-lying structures of (SiC){sub n}, n = 1, 16 clusters by means of simulated annealing and Monte Carlo simulations of seed structures and subsequent quantum-mechanical calculations on the density functional level of theory. We derive the infrared (IR) spectra of these clusters and compare the IR signatures to observational and laboratory data. According to energetic considerations, we evaluate the viability of SiC cluster growth at several densities andmore » temperatures, characterizing various locations and evolutionary states in circumstellar envelopes. We discover new, energetically low-lying structures for Si{sub 4}C{sub 4}, Si{sub 5}C{sub 5}, Si{sub 15}C{sub 15}, and Si{sub 16}C{sub 16} and new ground states for Si{sub 10}C{sub 10} and Si{sub 15}C{sub 15}. The clusters with carbon-segregated substructures tend to be more stable by 4–9 eV than their bulk-like isomers with alternating Si–C bonds. However, we find ground states with cage geometries resembling buckminsterfullerens (“bucky-like”) for Si{sub 12}C{sub 12} and Si{sub 16}C{sub 16} and low-lying stable cage structures for n ≥ 12. The latter findings thus indicate a regime of cluster sizes that differ from small clusters as well as from large-scale crystals. Thus—and owing to their stability and geometry—the latter clusters may mark a transition from a quantum-confined cluster regime to a crystalline, solid bulk-material. The calculated vibrational IR spectra of the ground-state SiC clusters show significant emission. They include the 10–13 μ m wavelength range and the 11.3 μm feature inferred from laboratory measurements and observations, respectively, although the overall intensities are rather low.« less

Constrained Kalman Filtering Via Density Function Truncation for Turbofan Engine Health Estimation

NASA Technical Reports Server (NTRS)

Simon, Dan; Simon, Donald L.

2006-01-01

Kalman filters are often used to estimate the state variables of a dynamic system. However, in the application of Kalman filters some known signal information is often either ignored or dealt with heuristically. For instance, state variable constraints (which may be based on physical considerations) are often neglected because they do not fit easily into the structure of the Kalman filter. This paper develops an analytic method of incorporating state variable inequality constraints in the Kalman filter. The resultant filter truncates the PDF (probability density function) of the Kalman filter estimate at the known constraints and then computes the constrained filter estimate as the mean of the truncated PDF. The incorporation of state variable constraints increases the computational effort of the filter but significantly improves its estimation accuracy. The improvement is demonstrated via simulation results obtained from a turbofan engine model. The turbofan engine model contains 3 state variables, 11 measurements, and 10 component health parameters. It is also shown that the truncated Kalman filter may be a more accurate way of incorporating inequality constraints than other constrained filters (e.g., the projection approach to constrained filtering).

Optimizing Likelihood Models for Particle Trajectory Segmentation in Multi-State Systems.

PubMed

Young, Dylan Christopher; Scrimgeour, Jan

2018-06-19

Particle tracking offers significant insight into the molecular mechanics that govern the behav- ior of living cells. The analysis of molecular trajectories that transition between different motive states, such as diffusive, driven and tethered modes, is of considerable importance, with even single trajectories containing significant amounts of information about a molecule's environment and its interactions with cellular structures. Hidden Markov models (HMM) have been widely adopted to perform the segmentation of such complex tracks. In this paper, we show that extensive analysis of hidden Markov model outputs using data derived from multi-state Brownian dynamics simulations can be used both for the optimization of the likelihood models used to describe the states of the system and for characterization of the technique's failure mechanisms. This analysis was made pos- sible by the implementation of parallelized adaptive direct search algorithm on a Nvidia graphics processing unit. This approach provides critical information for the visualization of HMM failure and successful design of particle tracking experiments where trajectories contain multiple mobile states. © 2018 IOP Publishing Ltd.

Assessing state efforts to meet baby boomers' long-term care needs: a case study in compensatory federalism.

PubMed

Pandey, Sanjay K

2002-01-01

The role of the state government and the character of federal-state relations in social policy have evolved considerably. Frank Thompson uses the phrase compensatory federalism to describe increased activity by state governments to make up for a diminished federal role. For compensatory federalism to work, it is essential for states to take leadership roles in key policy areas. Few studies examine whether states have risen to the challenge of compensatory federalism in social policy. This paper examines an emerging issue of great significance in social policy-challenges involved in meeting future long-term care needs for the baby boomer generation. The paper provides an in-depth case study of attempts by Maryland to meet the challenges of financing long-term care needs for the baby boomer generation. The detailed description of the agenda-setting and problem-structuring process in Maryland is followed by an analysis that uses three different frameworks to assess the policy development processes. These models are rooted in a bureaucratic politics perspective, an agenda-setting perspective and an interest group politics perspective. The paper concludes with a discussion of the limitations and possibilities of state leadership in the social policy sphere.

``Sequence space soup'' of proteins and copolymers

NASA Astrophysics Data System (ADS)

Chan, Hue Sun; Dill, Ken A.

1991-09-01

To study the protein folding problem, we use exhaustive computer enumeration to explore ``sequence space soup,'' an imaginary solution containing the ``native'' conformations (i.e., of lowest free energy) under folding conditions, of every possible copolymer sequence. The model is of short self-avoiding chains of hydrophobic (H) and polar (P) monomers configured on the two-dimensional square lattice. By exhaustive enumeration, we identify all native structures for every possible sequence. We find that random sequences of H/P copolymers will bear striking resemblance to known proteins: Most sequences under folding conditions will be approximately as compact as known proteins, will have considerable amounts of secondary structure, and it is most probable that an arbitrary sequence will fold to a number of lowest free energy conformations that is of order one. In these respects, this simple model shows that proteinlike behavior should arise simply in copolymers in which one monomer type is highly solvent averse. It suggests that the structures and uniquenesses of native proteins are not consequences of having 20 different monomer types, or of unique properties of amino acid monomers with regard to special packing or interactions, and thus that simple copolymers might be designable to collapse to proteinlike structures and properties. A good strategy for designing a sequence to have a minimum possible number of native states is to strategically insert many P monomers. Thus known proteins may be marginally stable due to a balance: More H residues stabilize the desired native state, but more P residues prevent simultaneous stabilization of undesired native states.

Effects of wear on structure-sensitive magnetic properties of ceramic ferrite in contact with magnetic tape

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.; Tanaka, K.

1985-01-01

Wear experiments and electron microscopy and diffraction studies were conducted to examine the wear and deformed layers in single-crystal Mn-Zn (ceramic) ferrite magnetic head material in contact with magnetic tape and the effects of that contact on magnetic properties. The crystalline state of the single-crystal magnetic head was changed drastically during the sliding process. A nearly amorphous structure was produced on its wear surface. Deformation in the surficial layer of the magnetic head was a critical factor in readback signal loss above 2.5 dB. The signal output level was reduced as applied normal load was increased. Considerable plastic flow occurred on the magnetic tape surface with sliding, and the signal loss due to the tape wear was approximately 1 dB.

Uranium Hydridoborates: Synthesis, Magnetism, and X-ray/Neutron Diffraction Structures.

PubMed

Braunschweig, H; Gackstatter, A; Kupfer, T; Radacki, K; Franke, S; Meyer, K; Fucke, K; Lemée-Cailleau, M-H

2015-08-17

While uranium hydridoborate complexes containing the [BH4](-) moiety have been well-known in the literature for many years, species with functionalized borate centers remained considerably rare. We were now able to prepare several uranium hydridoborates (1-4) with amino-substituted borate moieties with high selectivity by smooth reaction of [Cp*2UMe2] (Cp* = C5Me5) and [Cp'2UMe2] (Cp' = 1,2,4-tBu3C5H2) with the aminoborane H2BN(SiMe3)2. A combination of nuclear magnetic resonance spectroscopy, deuteration experiments, magnetic SQUID measurements, and X-ray/neutron diffraction studies was used to verify the anticipated molecular structures and oxidation states of 1-4 and helped to establish a linear tridentate coordination mode of the borate anions.

Bacterial subversion of host actin dynamics at the plasma membrane.

PubMed

Carabeo, Rey

2011-10-01

Invasion of non-phagocytic cells by a number of bacterial pathogens involves the subversion of the actin cytoskeletal remodelling machinery to produce actin-rich cell surface projections designed to engulf the bacteria. The signalling that occurs to induce these actin-rich structures has considerable overlap among a diverse group of bacteria. The molecular organization within these structures act in concert to internalize the invading pathogen. This dynamic process could be subdivided into three acts - actin recruitment, engulfment, and finally, actin disassembly/internalization. This review will present the current state of knowledge of the molecular processes involved in each stage of bacterial invasion, and provide a perspective that highlights the temporal and spatial control of actin remodelling that occurs during bacterial invasion. © 2011 Blackwell Publishing Ltd.

Structural integrity of wind tunnel wooden fan blades

NASA Technical Reports Server (NTRS)

Young, Clarence P., Jr.; Wingate, Robert T.; Rooker, James R.; Mort, Kenneth W.; Zager, Harold E.

1991-01-01

Information is presented which was compiled by the NASA Inter-Center Committee on Structural Integrity of Wooden Fan Blades and is intended for use as a guide in design, fabrication, evaluation, and assurance of fan systems using wooden blades. A risk assessment approach for existing NASA wind tunnels with wooden fan blades is provided. Also, state of the art information is provided for wooden fan blade design, drive system considerations, inspection and monitoring methods, and fan blade repair. Proposed research and development activities are discussed, and recommendations are provided which are aimed at future wooden fan blade design activities and safely maintaining existing NASA wind tunnel fan blades. Information is presented that will be of value to wooden fan blade designers, fabricators, inspectors, and wind tunnel operations personnel.

What's New in GSAS-II

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

Toby, Brian H.; Von Dreele, Robert B.

The General Structure and Analysis Software II (GSAS-II) package is an all-new crystallographic analysis package written to replace and extend the capabilities of the universal and widely used GSAS and EXPGUI packages. GSAS-II was described in a 2013 article, but considerable work has been completed since then. This paper describes the advances, which include: rigid body fitting and structure solution modules; improved treatment for parametric refinements and equation of state fitting; and small-angle scattering data reduction and analysis. GSAS-II offers versatile and extensible modules for import and export of data and results. Capabilities are provided for users to select anymore » version of the code. Code documentation has reached 150 pages and 17 web-tutorials are offered. © 2014 International Centre for Diffraction Data.« less

Mechanical Anisotropy and Pressure Induced Structural Changes in Piroxicam Crystals Probed by In Situ Indentation and Raman Spectroscopy

NASA Astrophysics Data System (ADS)

Manimunda, Praveena; Hintsala, Eric; Asif, Syed; Mishra, Manish Kumar

2017-01-01

The ability to correlate mechanical and chemical characterization techniques in real time is both lacking and powerful tool for gaining insights into material behavior. This is demonstrated through use of a novel nanoindentation device equipped with Raman spectroscopy to explore the deformation-induced structural changes in piroxicam crystals. Mechanical anisotropy was observed in two major faces ( 0bar{1}1 ) and (011), which are correlated to changes in the interlayer interaction from in situ Raman spectra recorded during indentation. The results of this study demonstrate the considerable potential of an in situ Raman nanoindentation instrument for studying a variety of topics, including stress-induced phase transformation mechanisms, mechanochemistry, and solid state reactivity under mechanical forces that occur in molecular and pharmaceutical solids.

Improvement in ultraviolet based decontamination rate using meta-materials

NASA Astrophysics Data System (ADS)

Enaki, Nicolae A.; Bazgan, Sergiu; Ciobanu, Nellu; Turcan, Marina; Paslari, Tatiana; Ristoscu, Carmen; Vaseashta, Ashok; Mihailescu, Ion N.

2017-09-01

We propose a method of decontamination using photon-crystals consisting of microspheres and fiber optics structures with various geometries. The efficient decontamination using the surface of the evanescent zone of meta-materials opens a new perspective in the decontamination procedures. We propose different topological structures of meta-materials to increase the contact surface of UV radiation with contaminated liquid. Recent observation of the trapping of dielectric particles along the fibers help us propose a new perspective on the new possibilities to trap the viruses, bacteria and other microorganisms from liquids, in this special zone, where the effective UV coherent Raman decontamination becomes possible. The nonlinear theory of the excitation of vibration modes of bio-molecule of viruses and bacteria is revised, taking into consideration the bimodal coherent states in coherent Raman excitation of biomolecules.

Magnetic and structural properties of glass-coated Heusler-type microwires exhibiting martensitic transformation.

PubMed

Zhukov, A; Ipatov, M; Del Val, J J; Zhukova, V; Chernenko, V A

2018-01-12

We have studied magnetic and structural properties of the Heusler-type Ni-Mn-Ga glass-coated microwires prepared by Tailor-Ulitovsky technique. As-prepared sample presents magnetoresistance effect and considerable dependence of magnetization curves (particularly magnetization values) on magnetic field attributed to the magnetic and atomic disorder. Annealing strongly affects the temperature dependence of magnetization and Curie temperature of microwires. After annealing of the microwires at 973 K, the Curie temperature was enhanced to about 280 K which is beneficial for the magnetic solid state refrigeration. The observed hysteretic anomalies on the temperature dependences of resistance and magnetization in the as-prepared and annealed samples are produced by the martensitic transformation. The magnetoresistance and magnetocaloric effects have been investigated to illustrate a potential technological capability of studied microwires.

Photovoltaic Properties in Interpenetrating Heterojunction Organic Solar Cells Utilizing MoO3 and ZnO Charge Transport Buffer Layers

PubMed Central

Hori, Tetsuro; Moritou, Hiroki; Fukuoka, Naoki; Sakamoto, Junki; Fujii, Akihiko; Ozaki, Masanori

2010-01-01

Organic thin-film solar cells with a conducting polymer (CP)/fullerene (C60) interpenetrating heterojunction structure, fabricated by spin-coating a CP onto a C60 deposit thin film, have been investigated and demonstrated to have high efficiency. The photovoltaic properties of solar cells with a structure of indium-tin-oxide/C60/poly(3-hexylthiophene) (PAT6)/Au have been improved by the insertion of molybdenum trioxide (VI) (MoO3) and zinc oxide charge transport buffer layers. The enhanced photovoltaic properties have been discussed, taking into consideration the ground-state charge transfer between PAT6 and MoO3 by measurement of the differential absorption spectra and the suppressed contact resistance at the interface between the organic and buffer layers. PMID:28883360

Structural and semiconductor-to-metal transitions of double-perovskite cobalt oxide Sr2-xLaxCoTiO6-δ with enhanced thermoelectric capability

NASA Astrophysics Data System (ADS)

Sugahara, Tohru; Ohtaki, Michitaka

2011-08-01

The thermoelectric properties of double-perovskite oxide Sr2-xLaxCoTiO6-δ were revealed to vary anomalously with the La concentration, plausibly due to a structural transition found in this study. Although the temperature dependence of the resistivity and thermopower of the present oxide showed a semiconductor-to-metal transition similar to those observed for other perovskite-related Co oxides such as Sr1-xYxCoO3-δ, the transition temperature was more than 350 K higher, implying considerable stabilization of the low-spin state of Co ions in the double-perovskite oxide. Consequently, the operating temperature range of the oxide for potential thermoelectric applications was significantly expanded toward higher temperatures.

How hierarchical is language use?

PubMed Central

Frank, Stefan L.; Bod, Rens; Christiansen, Morten H.

2012-01-01

It is generally assumed that hierarchical phrase structure plays a central role in human language. However, considerations of simplicity and evolutionary continuity suggest that hierarchical structure should not be invoked too hastily. Indeed, recent neurophysiological, behavioural and computational studies show that sequential sentence structure has considerable explanatory power and that hierarchical processing is often not involved. In this paper, we review evidence from the recent literature supporting the hypothesis that sequential structure may be fundamental to the comprehension, production and acquisition of human language. Moreover, we provide a preliminary sketch outlining a non-hierarchical model of language use and discuss its implications and testable predictions. If linguistic phenomena can be explained by sequential rather than hierarchical structure, this will have considerable impact in a wide range of fields, such as linguistics, ethology, cognitive neuroscience, psychology and computer science. PMID:22977157

Structural Characterization of the Binding of Myosin*ADP*Pi to Actin in Permeabilized Rabbit Psoas Muscle

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

Xu,S.; Gu, J.; Belknap, B.

2006-01-01

When myosin is attached to actin in a muscle cell, various structures in the filaments are formed. The two strongly bound states (A{center_dot}M{center_dot}ADP and A{center_dot}M) and the weakly bound A{center_dot}M{center_dot}ATP states are reasonably well understood. The orientation of the strongly bound myosin heads is uniform ('stereospecific' attachment), and the attached heads exhibit little spatial fluctuation. In the prehydrolysis weakly bound A{center_dot}M{center_dot}ATP state, the orientations of the attached myosin heads assume a wide range of azimuthal and axial angles, indicating considerable flexibility in the myosin head. The structure of the other weakly bound state, A{center_dot}M{center_dot}ADP{center_dot}P{sub i}, however, is poorly understood. Thismore » state is thought to be the critical pre-power-stroke state, poised to make the transition to the strongly binding, force-generating states, and hence it is of particular interest for understanding the mechanism of contraction. However, because of the low affinity between myosin and actin in the A{center_dot}M{center_dot}ADP{center_dot}P{sub i} state, the structure of this state has eluded determination both in isolated form and in muscle cells. With the knowledge recently gained in the structures of the weakly binding M{center_dot}ATP, M{center_dot}ADP{center_dot}P{sub i} states and the weakly attached A{center_dot}M{center_dot}ATP state in muscle fibers, it is now feasible to delineate the in vivo structure of the attached state of A{center_dot}M{center_dot}ADP{center_dot}P{sub i}. The series of experiments presented in this article were carried out under relaxing conditions at 25{sup o}C, where {approx}95% of the myosin heads in the skinned rabbit psoas muscle contain the hydrolysis products. The affinity for actin is enhanced by adding polyethylene glycol (PEG) or by lowering the ionic strength in the bathing solution. Solution kinetics and binding constants were determined in the presence and in the absence of PEG. When the binding between actin and myosin was increased, both the myosin layer lines and the actin layer lines increased in intensity, but the intensity profiles did not change. The configuration (mode) of attachment in the A{center_dot}M{center_dot}ADP{center_dot}P{sub i} state is thus unique among the intermediate attached states of the cross-bridge ATP hydrolysis cycle. One of the simplest explanations is that both myosin filaments and actin filaments are stabilized (e.g., undergo reduced spatial fluctuations) by the attachment. The alignment of the myosin heads in the thick filaments and the alignment of the actin monomers in the thin filaments are improved as a result. The compact atomic structure of M{center_dot}ADP{center_dot}P{sub i} with strongly coupled domains may contribute to the unique attachment configuration: the 'primed' myosin heads may function as 'transient struts' when attached to the thin filaments.« less

THE EFFECT OF PROJECTION ON DERIVED MASS-SIZE AND LINEWIDTH-SIZE RELATIONSHIPS

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

Shetty, Rahul; Kauffmann, Jens; Goodman, Alyssa A.

2010-04-01

Power-law mass-size and linewidth-size correlations, two of 'Larson's laws', are often studied to assess the dynamical state of clumps within molecular clouds. Using the result of a hydrodynamic simulation of a molecular cloud, we investigate how geometric projection may affect the derived Larson relationships. We find that large-scale structures in the column density map have similar masses and sizes to those in the three-dimensional simulation (position-position-position, PPP). Smaller scale clumps in the column density map are measured to be more massive than the PPP clumps, due to the projection of all emitting gas along lines of sight. Further, due tomore » projection effects, structures in a synthetic spectral observation (position-position-velocity, PPV) may not necessarily correlate with physical structures in the simulation. In considering the turbulent velocities only, the linewidth-size relationship in the PPV cube is appreciably different from that measured from the simulation. Including thermal pressure in the simulated line widths imposes a minimum line width, which results in a better agreement in the slopes of the linewidth-size relationships, though there are still discrepancies in the offsets, as well as considerable scatter. Employing commonly used assumptions in a virial analysis, we find similarities in the computed virial parameters of the structures in the PPV and PPP cubes. However, due to the discrepancies in the linewidth-size and mass-size relationships in the PPP and PPV cubes, we caution that applying a virial analysis to observed clouds may be misleading due to geometric projection effects. We speculate that consideration of physical processes beyond kinetic and gravitational pressure would be required for accurately assessing whether complex clouds, such as those with highly filamentary structure, are bound.« less

Variation in the magnitude of black-white differences in stroke mortality by community occupational structure.

PubMed Central

Casper, M; Wing, S; Strogatz, D

1991-01-01

STUDY OBJECTIVE--The aim was to examine the patterns of black-white differences in stroke mortality across communities with varying levels of occupational structure in the southern region of the United States DESIGN--Annual age adjusted race-sex specific rates for stroke mortality were calculated for the years 1979-1981 and related to socioeconomic conditions. SETTING--The study involved 211 state economic areas comprising the southern region of the USA. STUDY POPULATION--Data on stroke mortality for black and white men and women between the ages of 35 and 74 years living in the study area were acquired from the National Center for Health Statistics. MEASUREMENTS AND MAIN RESULTS--Occupational structure was measured as the proportion of white collar workers in each state economic area, and is an indicator of the employment opportunities and related social and economic resources of a community. Stratified analyses and linear regression modelling indicate that communities of lower occupational structure have (a) higher levels of stroke mortality for all four race-sex groups (p less than 0.05) and (b) larger racial inequalities in stroke mortality (p less than 0.01). For men and women, the excess stroke mortality among blacks compared to whites is larger in communities of lower occupational structure. CONCLUSIONS--Consideration of occupational structure and related patterns of economic development is crucial for understanding the distribution of stroke mortality within and between racial groups, as well as for planning effective public health interventions. The larger racial inequalities in communities of lower occupational structure in the south suggest that aspects of the black experience which are conducive to high rates of stroke mortality are exacerbated in those communities. Public health interventions to reduce the racial and social inequalities in stroke mortality should recognise the social context within which nutritional, occupational, medical care, and environmental determinants of stroke are distributed. PMID:1795152

Structural Insight into Nucleoprotein Conformation Change Chaperoned by VP35 Peptide in Marburg Virus.

PubMed

Liu, Baocheng; Dong, Shishang; Li, Guobang; Wang, Wenming; Liu, Xiang; Wang, Yantong; Yang, Cheng; Rao, Zihe; Guo, Yu

2017-08-15

Marburg virus (MARV) encodes a nucleoprotein (NP) to encapsidate its genome by oligomerization and form a ribonucleoprotein complex (RNP). According to previous investigation on nonsegmented negative-sense RNA viruses (nsNSV), the newly synthesized NPs must be prevented from indiscriminately binding to noncognate RNAs. During the viral RNA synthesis process, the RNPs undergo a transition from an RNA-bound form to a template-free form, to open access for the interaction between the viral polymerase and the RNA template. In filoviruses, this transition is regulated by VP35 peptide and other viral components. To further understand the dynamic process of filovirus RNP formation, we report here the structure of MARV NP core , both in the apo form and in the VP35 peptide-chaperoned form. These structures reveal a typical bilobed structure, with a positive-charged RNA binding groove between two lobes. In the apo form, the MARV NP exists in an interesting hexameric state formed by the hydrophobic interaction within the long helix of the NP core C-terminal region, which shows high structural flexibility among filoviruses and may imply critical function during RNP formation. Moreover, the VP35 peptide-chaperoned NP core remains in a monomeric state and completely loses its affinity for single-stranded RNA (ssRNA). The structural comparison reveals that the RNA binding groove undergoes a transition from closed state to open state, chaperoned by VP35 peptide, thus preventing the interaction for viral RNA. Our investigation provides considerable structural insight into the filovirus RNP working mechanism and may support the development of antiviral therapies targeting the RNP formation of filovirus. IMPORTANCE Marburg virus is one of the most dangerous viruses, with high morbidity and mortality. A recent outbreak in Angola in 2005 caused the deaths of 272 persons. NP is one of the most essential proteins, as it encapsidates and protects the whole virus genome simultaneously with self-assembly oligomerization. Here we report the structures of MARV NP core in two different forms. In the MARV NP apo form, we identify an interesting hexamer formed by hydrophobic interaction within a long helix, which is highly conserved and flexible among filoviruses and may indicate its critical function during the virus RNP formation. Moreover, the structural comparison with the NP-VP35 peptide complex reveals a structural transition chaperoned by VP35, in which the RNA binding groove undergoes a transition from closed state to open state. Finally, we discussed the high conservation and critical role of the VP35 binding pocket and its potential use for therapeutic development. Copyright © 2017 American Society for Microbiology.

Tautomerization, molecular structure, transition state structure, and vibrational spectra of 2-aminopyridines: a combined computational and experimental study.

PubMed

Al-Otaibi, Jamelah S

2015-01-01

2-amino pyridine derivatives have attracted considerable interest because they are useful precursors for the synthesis of a variety of heterocyclic compounds possessing a medicinal value. In this work we aim to study both structural and electronic as well as high quality vibrational spectra for 2-amino-3-methylpyridine (2A3MP) and 2-amino-4-methylpyridine (2A4MP). Møller-Plesset perturbation theory (MP2/6-31G(d) and MP2/6-31++G(d,p) methods were used to investigate the structure and vibrational analysis of (2A3MP) and (2A4MP). Tautomerization of 2A4MP was investigated by Density Functional Theory (DFT/B3LYP) method in the gas phase. For the first time, all tautomers including NH → NH conversions as well as those usually omitted, NH → CH and CH → CH, were considered. The canonical structure (2A4MP1) is the most stable tautomer. It is 13.60 kcal/mole more stable than the next (2A4MP2). Transition state structures of pyramidal N inversion and proton transfer were computed at B3LYP/6-311++G(d,p). Barrier to transition state of hydrogen proton transfer is calculated as 44.81 kcal/mol. Transition state activation energy of pyramidal inversion at amino N is found to be 0.41 kcal/mol using the above method. Bond order and natural atomic charges were also calculated at the same level. The raman and FT-IR spectra of (2A3MP) and (2A4MP) were measured (4000-400 cm(-1)). The optimized molecular geometries, frequencies and vibrational bands intensity were calculated at ab initio (MP2) and DFT(B3LYP) levels of theory with 6-31G(d), 6-31++G(d,p) and 6-311++G(d,p) basis sets. The vibrational frequencies were compared with experimentally measured FT-IR and FT-Raman spectra. Reconsidering the vibrational analysis of (2A3MP) and (2A4MP) with more accurate FT-IR machine and highly accurate animation programs result in new improved vibrational assignments. Sophisticated quantum mechanics methods enable studying the transition state structure for different chemical systems.

Navigational Structure on the World Wide Web: Usability Concerns, User Preferences, and "Browsing Behavior."

ERIC Educational Resources Information Center

Frick, Theodore; Monson, John A.; Xaver, Richard F.; Kilic, Gulsen; Conley, Aaron T.; Wamey, Beatrice

There are several approaches a World Wide Web site designer considers in developing a menu structure. One consideration is the content of the menus (what choices are available to the user). Another consideration is the physical layout of the menu structure. The physical layout of a menu may be described as being one of at least three different…

Altered resting brain function and structure in professional badminton players.

PubMed

Di, Xin; Zhu, Senhua; Jin, Hua; Wang, Pin; Ye, Zhuoer; Zhou, Ke; Zhuo, Yan; Rao, Hengyi

2012-01-01

Neuroimaging studies of professional athletic or musical training have demonstrated considerable practice-dependent plasticity in various brain structures, which may reflect distinct training demands. In the present study, structural and functional brain alterations were examined in professional badminton players and compared with healthy controls using magnetic resonance imaging (MRI) and resting-state functional MRI. Gray matter concentration (GMC) was assessed using voxel-based morphometry (VBM), and resting-brain functions were measured by amplitude of low-frequency fluctuation (ALFF) and seed-based functional connectivity. Results showed that the athlete group had greater GMC and ALFF in the right and medial cerebellar regions, respectively. The athlete group also demonstrated smaller ALFF in the left superior parietal lobule and altered functional connectivity between the left superior parietal and frontal regions. These findings indicate that badminton expertise is associated with not only plastic structural changes in terms of enlarged gray matter density in the cerebellum, but also functional alterations in fronto-parietal connectivity. Such structural and functional alterations may reflect specific experiences of badminton training and practice, including high-capacity visuo-spatial processing and hand-eye coordination in addition to refined motor skills.

Laminates and reinforced metals

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1980-01-01

A selective review is presented of the state of the art of metallic laminates and fiber reinforced metals called metallic matrix laminates (MMLs). Design and analysis procedures that are used for, and typical structural components that have been made from MMLs are emphasized. Selected MMLs, constituent materials, typical material properties and fabrication procedures are briefly described, including hybrids and superhybrids. Advantages, disadvantages, and special considerations required during design, analysis, and fabrication of MMLs are examined. Tabular and graphical data are included to illustrate key aspects of MMLs. Appropriate references are cited to provide a selective bibliography of a rapidly expanding and very promising research and development field.

[Ecological memory and its potential applications in ecology: a review].

PubMed

Sun, Zhong-yu; Ren, Hai

2011-03-01

Ecological memory (EM) is defined as the capability of the past states or experiences of a community to influence the present or future ecological responses of the community. As a relatively new concept, EM has received considerable attention in the study of ecosystem structure and function, such as community succession, ecological restoration, biological invasion, and natural resource management. This review summarized the definition, components, and categories of EM, and discussed the possible mechanisms and affecting factors of EM. Also, the potential applications of EM were proposed, in order to further understand the mechanisms of community succession and to guide ecological restoration.

Phases of higher spin black holes: Hawking-Page, transitions between black holes, and a critical point

NASA Astrophysics Data System (ADS)

Bañados, Máximo; Düring, Gustavo; Faraggi, Alberto; Reyes, Ignacio A.

2017-08-01

We study the thermodynamic phase diagram of three-dimensional s l (N ;R ) higher spin black holes. By analyzing the semiclassical partition function we uncover a rich structure that includes Hawking-Page transitions to the AdS3 vacuum, first order phase transitions among black hole states, and a second order critical point. Our analysis is explicit for N =4 but we extrapolate some of our conclusions to arbitrary N . In particular, we argue that even N is stable in the ensemble under consideration but odd N is not.

Electronic properties of bilayer graphenes strongly coupled to interlayer stacking and an external field

DOE PAGES

Park, Changwon; Ryou, Junga; Hong, Suklyun; ...

2015-07-02

Bilayer graphene (BLG) with a tunable band gap appears interesting as an alternative to graphene for practical applications; thus, its transport properties are being actively pursued. Using density functional theory and perturbation analysis, we investigated, under an external electric field, the electronic properties of BLG in various stackings relevant to recently observed complex structures. We established the first phase diagram summarizing the stacking-dependent gap openings of BLG for a given field. Lastly, we further identified high-density midgap states, localized on grain boundaries, even under a strong field, which can considerably reduce the overall transport gap.

Integration of Molecular Dynamics Based Predictions into the Optimization of De Novo Protein Designs: Limitations and Benefits.

PubMed

Carvalho, Henrique F; Barbosa, Arménio J M; Roque, Ana C A; Iranzo, Olga; Branco, Ricardo J F

2017-01-01

Recent advances in de novo protein design have gained considerable insight from the intrinsic dynamics of proteins, based on the integration of molecular dynamics simulations protocols on the state-of-the-art de novo protein design protocols used nowadays. With this protocol we illustrate how to set up and run a molecular dynamics simulation followed by a functional protein dynamics analysis. New users will be introduced to some useful open-source computational tools, including the GROMACS molecular dynamics simulation software package and ProDy for protein structural dynamics analysis.

Motion planning for an adaptive wing structure with macro-fiber composite actuators

NASA Astrophysics Data System (ADS)

Schröck, J.; Meurer, T.; Kugi, A.

2009-05-01

A systematic approach for flatness-based motion planning and feedforward control is presented for the transient shaping of a piezo-actuated rectangular cantilevered plate modeling an adaptive wing. In the first step the consideration of an idealized infinite-dimensional input allows to determine the state and input parametrization in terms of a flat or basic output, which is used for a systematic motion planning approach. Subsequently, the obtained idealized input function is projected onto a finite number of suitably placed Macro-fiber Composite (MFC) patch actuators. The tracking performance of the proposed approach is evaluated in a simulation scenario.

Multicanonical hybrid Monte Carlo algorithm: Boosting simulations of compact QED

NASA Astrophysics Data System (ADS)

Arnold, G.; Schilling, K.; Lippert, Th.

1999-03-01

We demonstrate that substantial progress can be achieved in the study of the phase structure of four-dimensional compact QED by a joint use of hybrid Monte Carlo and multicanonical algorithms through an efficient parallel implementation. This is borne out by the observation of considerable speedup of tunnelling between the metastable states, close to the phase transition, on the Wilson line. We estimate that the creation of adequate samples (with order 100 flip-flops) becomes a matter of half a year's run time at 2 Gflops sustained performance for lattices of size up to 244.

High-sensitivity silicon nanowire phototransistors

NASA Astrophysics Data System (ADS)

Tan, Siew Li; Zhao, Xingyan; Dan, Yaping

2014-08-01

Silicon nanowires (SiNWs) have emerged as a promising material for high-sensitivity photodetection in the UV, visible and near-infrared spectral ranges. In this work, we demonstrate novel planar SiNW phototransistors on silicon-oninsulator (SOI) substrate using CMOS-compatible processes. The device consists of a bipolar transistor structure with an optically-injected base region. The electronic and optical properties of the SiNW phototransistors are investigated. Preliminary simulation and experimental results show that nanowire geometry, doping densities and surface states have considerable effects on the device performance, and that a device with optimized parameters can potentially outperform conventional Si photodetectors.

Optical fiber sensors: Systems and applications. Volume 2

NASA Astrophysics Data System (ADS)

Culshaw, Brian; Dakin, John

State-of-the-art fiber-optic (FO) sensors and their applications are described in chapters contributed by leading experts. Consideration is given to interferometers, FO gyros, intensity- and wavelength-based sensors and optical actuators, Si in FO sensors, point-sensor multiplexing principles, and distributed FO sensor systems. Also examined are chemical, biochemical, and medical sensors; physical and chemical sensors for process control; FO-sensor applications in the marine and aerospace industries; FO-sensor monitoring systems for security and safety, structural integrity, NDE, and the electric-power industry; and the market situation for FO-sensor technology. Diagrams, drawings, graphs, and photographs are provided.

Nanostructural self-organization and dynamic adaptation of metal-polymer tribosystems

NASA Astrophysics Data System (ADS)

Mashkov, Yu. K.

2017-02-01

The results of investigating the effect of nanosize modifiers of a polymer matrix on the nanostructural self-organization of polymer composites and dynamic adaptation of metal-polymer tribosystems, which considerably affect the wear resistance of polymer composite materials, have been analyzed. It has been shown that the physicochemical nanostructural self-organization processes are developed in metal-polymer tribosystems with the formation of thermotropic liquid-crystal structures of the polymer matrix, followed by the transition of the system to the stationary state with a negative feedback that ensures dynamic adaptation of the tribosystem to given operating conditions.

Spin-Orbital entangled 2DEG in the δ-doped interface LaδSr2IrO4: Density-Functional Studies and Transport Results from Boltzmann Equations

NASA Astrophysics Data System (ADS)

Bhandari, Churna; Popovic, Zoran; Satpathy, Sashi

The strong spin-orbit coupled iridates are of considerable interest because of the Mottminsulating state,which is produced by the combined effect of a strong spin-orbit coupling (SOC) and Coulomb repulsion. In this work, using density-functional methods, we predict the existence of a spin-orbital entangled two dimensional electron gas (2DEG) in the delta-doped structure, where a single SrO layer is replaced by an LaO layer. In the bulk Sr2IrO4, a strong SOC splits the t2 g states into Jeff = 1 / 2 and 3 / 2 states. The Coulomb repulsion further splits the half-filled Jeff = 1 / 2 bands into a lower and an upper Hubbard band (UHB) producing a Mott insulator. In the δ-doped structure, La dopes electrons into the UHB, and our results show that the doped electrons are strongly localized in one or two Ir layers at the interface, reminiscent of the 2DEG in the well-studied LaAlO3/SrTiO3 interface. The UHB, consisting of spin-orbit entangled states, is partially filled, resulting in a spin-orbital entangled 2DEG. Transport properties of the 2DEG shows many interesting features, which we study by solving the semi-classical Boltzmann transport equation in the presence of the magnetic and electric fields.

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3

PubMed Central

Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

2016-01-01

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ≈0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface. PMID:27941761

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3.

PubMed

Ziatdinov, M; Banerjee, A; Maksov, A; Berlijn, T; Zhou, W; Cao, H B; Yan, J-Q; Bridges, C A; Mandrus, D G; Nagler, S E; Baddorf, A P; Kalinin, S V

2016-12-12

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl 3 . Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl 3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ≈0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl 3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl 3

DOE PAGES

Ziatdinov, Maxim A.; Banerjee, Arnab; Maksov, Artem B.; ...

2016-12-12

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, -RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of -RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at themore » nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of 0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual -RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.« less

The selectivity of the Na+/K+-pump is controlled by binding site protonation and self-correcting occlusion

PubMed Central

Rui, Huan; Artigas, Pablo; Roux, Benoît

2016-01-01

The Na+/K+-pump maintains the physiological K+ and Na+ electrochemical gradients across the cell membrane. It operates via an 'alternating-access' mechanism, making iterative transitions between inward-facing (E1) and outward-facing (E2) conformations. Although the general features of the transport cycle are known, the detailed physicochemical factors governing the binding site selectivity remain mysterious. Free energy molecular dynamics simulations show that the ion binding sites switch their binding specificity in E1 and E2. This is accompanied by small structural arrangements and changes in protonation states of the coordinating residues. Additional computations on structural models of the intermediate states along the conformational transition pathway reveal that the free energy barrier toward the occlusion step is considerably increased when the wrong type of ion is loaded into the binding pocket, prohibiting the pump cycle from proceeding forward. This self-correcting mechanism strengthens the overall transport selectivity and protects the stoichiometry of the pump cycle. DOI: http://dx.doi.org/10.7554/eLife.16616.001 PMID:27490484

Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd 2Os 2O 7

DOE PAGES

Calder, Stuart A; Vale, James G.; Bogdanov, Nikolay; ...

2016-06-07

Here, much consideration has been given to the role of spin-orbit coupling (SOC) in 5d oxides, particularly on the formation of novel electronic states and manifested metal-insulator transitions (MITs). SOC plays a dominant role in 5d 5 iridates (Ir 4+), undergoing MITs both concurrent (pyrochlores) and separated (perovskites) from the onset of magnetic order. However, the role of SOC for other 5d configurations is less clear. For example, 5d 3 (Os 5+) systems are expected to have an orbital singlet with reduced effective SOC. The pyrochlore Cd 2Os 2O 7 nonetheless exhibits a MIT entwined with magnetic order phenomenologically similarmore » to pyrochlore iridates. Here, we resolve the magnetic structure in Cd 2Os 2O 7 with neutron diffraction and then via resonant inelastic X-ray scattering determine the salient electronic and magnetic energy scales controlling the MIT. In particular, SOC plays a subtle role in creating the electronic ground state but drives the magnetic order and emergence of a multiple spin-flip magnetic excitation.« less

Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state

PubMed Central

Blankenship, Elise; Vukoti, Krishna; Miyagi, Masaru; Lodowski, David T.

2014-01-01

With more than 500 crystal structures determined, serine proteases make up greater than one-third of all proteases structurally examined to date, making them among the best biochemically and structurally characterized enzymes. Despite the numerous crystallographic and biochemical studies of trypsin and related serine proteases, there are still considerable shortcomings in the understanding of their catalytic mechanism. Streptomyces erythraeus trypsin (SET) does not exhibit autolysis and crystallizes readily at physiological pH; hence, it is well suited for structural studies aimed at extending the understanding of the catalytic mechanism of serine proteases. While X-ray crystallographic structures of this enzyme have been reported, no coordinates have ever been made available in the Protein Data Bank. Based on this, and observations on the extreme stability and unique properties of this particular trypsin, it was decided to crystallize it and determine its structure. Here, the first sub-angstrom resolution structure of an unmodified, unliganded trypsin crystallized at physiological pH is reported. Detailed structural analysis reveals the geometry and structural rigidity of the catalytic triad in the unoccupied active site and comparison to related serine proteases provides a context for interpretation of biochemical studies of catalytic mechanism and activity. PMID:24598752

Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state.

PubMed

Blankenship, Elise; Vukoti, Krishna; Miyagi, Masaru; Lodowski, David T

2014-03-01

With more than 500 crystal structures determined, serine proteases make up greater than one-third of all proteases structurally examined to date, making them among the best biochemically and structurally characterized enzymes. Despite the numerous crystallographic and biochemical studies of trypsin and related serine proteases, there are still considerable shortcomings in the understanding of their catalytic mechanism. Streptomyces erythraeus trypsin (SET) does not exhibit autolysis and crystallizes readily at physiological pH; hence, it is well suited for structural studies aimed at extending the understanding of the catalytic mechanism of serine proteases. While X-ray crystallographic structures of this enzyme have been reported, no coordinates have ever been made available in the Protein Data Bank. Based on this, and observations on the extreme stability and unique properties of this particular trypsin, it was decided to crystallize it and determine its structure. Here, the first sub-angstrom resolution structure of an unmodified, unliganded trypsin crystallized at physiological pH is reported. Detailed structural analysis reveals the geometry and structural rigidity of the catalytic triad in the unoccupied active site and comparison to related serine proteases provides a context for interpretation of biochemical studies of catalytic mechanism and activity.

Homologous ligands accommodated by discrete conformations of a buried cavity

PubMed Central

Merski, Matthew; Fischer, Marcus; Balius, Trent E.; Eidam, Oliv; Shoichet, Brian K.

2015-01-01

Conformational change in protein–ligand complexes is widely modeled, but the protein accommodation expected on binding a congeneric series of ligands has received less attention. Given their use in medicinal chemistry, there are surprisingly few substantial series of congeneric ligand complexes in the Protein Data Bank (PDB). Here we determine the structures of eight alkyl benzenes, in single-methylene increases from benzene to n-hexylbenzene, bound to an enclosed cavity in T4 lysozyme. The volume of the apo cavity suffices to accommodate benzene but, even with toluene, larger cavity conformations become observable in the electron density, and over the series two other major conformations are observed. These involve discrete changes in main-chain conformation, expanding the site; few continuous changes in the site are observed. In most structures, two discrete protein conformations are observed simultaneously, and energetic considerations suggest that these conformations are low in energy relative to the ground state. An analysis of 121 lysozyme cavity structures in the PDB finds that these three conformations dominate the previously determined structures, largely modeled in a single conformation. An investigation of the few congeneric series in the PDB suggests that discrete changes are common adaptations to a series of growing ligands. The discrete, but relatively few, conformational states observed here, and their energetic accessibility, may have implications for anticipating protein conformational change in ligand design. PMID:25847998

Homologous ligands accommodated by discrete conformations of a buried cavity.

PubMed

Merski, Matthew; Fischer, Marcus; Balius, Trent E; Eidam, Oliv; Shoichet, Brian K

2015-04-21

Conformational change in protein-ligand complexes is widely modeled, but the protein accommodation expected on binding a congeneric series of ligands has received less attention. Given their use in medicinal chemistry, there are surprisingly few substantial series of congeneric ligand complexes in the Protein Data Bank (PDB). Here we determine the structures of eight alkyl benzenes, in single-methylene increases from benzene to n-hexylbenzene, bound to an enclosed cavity in T4 lysozyme. The volume of the apo cavity suffices to accommodate benzene but, even with toluene, larger cavity conformations become observable in the electron density, and over the series two other major conformations are observed. These involve discrete changes in main-chain conformation, expanding the site; few continuous changes in the site are observed. In most structures, two discrete protein conformations are observed simultaneously, and energetic considerations suggest that these conformations are low in energy relative to the ground state. An analysis of 121 lysozyme cavity structures in the PDB finds that these three conformations dominate the previously determined structures, largely modeled in a single conformation. An investigation of the few congeneric series in the PDB suggests that discrete changes are common adaptations to a series of growing ligands. The discrete, but relatively few, conformational states observed here, and their energetic accessibility, may have implications for anticipating protein conformational change in ligand design.

Analysis of Rotationally Resolved Spectra to Non-Degenerate (a''_1) Upper-State Vibronic Levels in the tilde{A} ^2E''-tilde{X}^2A^'_2 Electronic Transition of NO_3

NASA Astrophysics Data System (ADS)

Roudjane, Mourad; Codd, Terrance Joseph; Chen, Ming-Wei; Tran, Henry; Melnik, Dmitry G.; Miller, Terry A.; Stanton, John F.

2015-06-01

The vibronic structure of the tilde{A}-tilde{X} electronic spectrum of NO_3 has been observed using both room-temperature and jet-cooled samples. A recent analysis of this structure is consistent with the Jahn-Teller effect (JTE) in the e^' ν_3 vibrational mode (N-O stretch) being quite strong while the JTE in the e^' ν_4 mode (O-N-O) bend) is rather weak. Electronic structure calculations qualitatively predict these results but the calculated magnitude of the JTE is quantitatively inconsistent with the spectral analysis. Rotationally resolved spectra have been obtained for over a dozen vibronic bands of the tilde{A}-tilde{X} electronic transition in NO_3. An analysis of these spectra should provide considerably more experimental information about the JTE in the tilde{A} state of NO_3 as the rotational structure should be quite sensitive to the geometric distortion of the molecule due to the JTE. This talk will focus upon the parallel bands, which terminate on tilde{A} state levels of a''_1 vibronic symmetry, which were the subject of a preliminary analysis reported at this meeting in 2014. We have now recorded the rotational structure of over a half-dozen parallel bands and have completed analysis on the 3^1_0 and 3^1_0 4^1_0 transitions with several other bands being reasonably well understood. Two general conclusions emerge from this work. (i) All the spectral bands show evidence of perturbations which can reasonably be assumed to result from interactions of the observed tilde{A} state levels with high vibrational levels of the tilde{X} state. The perturbations range from severe in some bands to quite modest in others. (ii) Analyses of observed spectra, insofar as the perturbations permit, have all been performed with an oblate symmetric top model including only additional spin-rotation effects. This result is, of course, consistent with an effective, undistorted geometry for NO_3 of D3h symmetry on the rotational timescale.

Beyond public perceptions of gene technology: community participation in public policy in Australia.

PubMed

Dietrich, Heather; Schibeci, Renato

2003-10-01

Public policy assumptions, which view "the public" as passive consumers, are deeply flawed. "The public" are, in fact, active citizens, who constitute the innovation end of the seamless web of relationships, running from research and development laboratory to shop, hospital or farm, or local neighborhood. "The public" do not receive the impact of technology; they are the impact, in that they determine with gene technology (GT) developers and sellers what happens to the technology in our society. In doing so, they, or more rightly we, exercise particular, contextual knowledges and actions. We suggest that it is the ignorance of this aspect of innovation in policy processes that produces the distrust and resentment that we found in our interviews with "publics" interested in gene technology. This is consistent with Beck's description of the deep structural states of risk and fear in modern advanced societies with respect to new technologies, such as gene technology. Only policy processes that recognize the particular, local and contextual knowledges of "the public", which co-construct innovation, can achieve deep, social structural consideration of gene technology. And only such a deep consideration can avoid the polarized attitudes and deep suspicions that we have seen arise in places such as Britain. Such consideration needs the type of processes that involve active consultation and inclusion of "the public" in government and commercial innovation, the so-called deliberative and inclusionary processes (DIPs), such as consensus conferences and citizen juries. We suggest some measures that could be tried in Australia, which would take us further down the path of participation toward technological citizenship.

Security Standards and Best Practice Considerations for Quantum Key Distribution (QKD)

DTIC Science & Technology

2012-03-01

SECURITY STANDARDS AND BEST PRACTICE CONSIDERATIONS FOR QUANTUM KEY DISTRIBUTION (QKD) THESIS...protection in the United States. AFIT/GSE/ENV/12-M05 SECURITY STANDARDS AND BEST PRACTICE CONSIDERATIONS FOR QUANTUM KEY DISTRIBUTION (QKD...FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED. AFIT/GSE/ENV/12-M05 SECURITY STANDARDS AND BEST PRACTICE CONSIDERATIONS FOR QUANTUM KEY

Theoretical investigations of molecular wires: Electronic spectra and electron transport

NASA Astrophysics Data System (ADS)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with respect to the azo group. The results showed that the molecular structure is crucial in optimizing the electron transport properties of chemical structures, and that the transport properties in electronic devices at the molecular level can be manipulated, enhanced or suppressed by a careful consideration of the effects of chemical modification.

46 CFR 116.340 - Alternate design considerations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... ARRANGEMENT Hull Structure § 116.340 Alternate design considerations. The Commanding Officer, Marine Safety... does not meet the requirements of § 116.300, if it is shown by systematic analysis based on engineering principles that the vessel structure provides adequate safety and strength. An owner seeking approval of an...

46 CFR 116.340 - Alternate design considerations.

Code of Federal Regulations, 2011 CFR

2011-10-01

... ARRANGEMENT Hull Structure § 116.340 Alternate design considerations. The Commanding Officer, Marine Safety... does not meet the requirements of § 116.300, if it is shown by systematic analysis based on engineering principles that the vessel structure provides adequate safety and strength. An owner seeking approval of an...

46 CFR 116.340 - Alternate design considerations.

Code of Federal Regulations, 2013 CFR

2013-10-01

... ARRANGEMENT Hull Structure § 116.340 Alternate design considerations. The Commanding Officer, Marine Safety... does not meet the requirements of § 116.300, if it is shown by systematic analysis based on engineering principles that the vessel structure provides adequate safety and strength. An owner seeking approval of an...

Theoretical Borderlands: Using Multiple Theoretical Perspectives to Challenge Inequitable Power Structures in Student Development Theory

ERIC Educational Resources Information Center

Abes, Elisa S.

2009-01-01

This article is an exploration of possibilities and methodological considerations for using multiple theoretical perspectives in research that challenges inequitable power structures in student development theory. Specifically, I explore methodological considerations when partnering queer theory and constructivism in research on lesbian identity…

Recruiting Conventional Tree Architecture Models into State-of-the-Art LiDAR Mapping for Investigating Tree Growth Habits in Structure.

PubMed

Lin, Yi; Jiang, Miao; Pellikka, Petri; Heiskanen, Janne

2018-01-01

Mensuration of tree growth habits is of considerable importance for understanding forest ecosystem processes and forest biophysical responses to climate changes. However, the complexity of tree crown morphology that is typically formed after many years of growth tends to render it a non-trivial task, even for the state-of-the-art 3D forest mapping technology-light detection and ranging (LiDAR). Fortunately, botanists have deduced the large structural diversity of tree forms into only a limited number of tree architecture models, which can present a-priori knowledge about tree structure, growth, and other attributes for different species. This study attempted to recruit Hallé architecture models (HAMs) into LiDAR mapping to investigate tree growth habits in structure. First, following the HAM-characterized tree structure organization rules, we run the kernel procedure of tree species classification based on the LiDAR-collected point clouds using a support vector machine classifier in the leave-one-out-for-cross-validation mode. Then, the HAM corresponding to each of the classified tree species was identified based on expert knowledge, assisted by the comparison of the LiDAR-derived feature parameters. Next, the tree growth habits in structure for each of the tree species were derived from the determined HAM. In the case of four tree species growing in the boreal environment, the tests indicated that the classification accuracy reached 85.0%, and their growth habits could be derived by qualitative and quantitative means. Overall, the strategy of recruiting conventional HAMs into LiDAR mapping for investigating tree growth habits in structure was validated, thereby paving a new way for efficiently reflecting tree growth habits and projecting forest structure dynamics.

Recruiting Conventional Tree Architecture Models into State-of-the-Art LiDAR Mapping for Investigating Tree Growth Habits in Structure

PubMed Central

Lin, Yi; Jiang, Miao; Pellikka, Petri; Heiskanen, Janne

2018-01-01

Mensuration of tree growth habits is of considerable importance for understanding forest ecosystem processes and forest biophysical responses to climate changes. However, the complexity of tree crown morphology that is typically formed after many years of growth tends to render it a non-trivial task, even for the state-of-the-art 3D forest mapping technology—light detection and ranging (LiDAR). Fortunately, botanists have deduced the large structural diversity of tree forms into only a limited number of tree architecture models, which can present a-priori knowledge about tree structure, growth, and other attributes for different species. This study attempted to recruit Hallé architecture models (HAMs) into LiDAR mapping to investigate tree growth habits in structure. First, following the HAM-characterized tree structure organization rules, we run the kernel procedure of tree species classification based on the LiDAR-collected point clouds using a support vector machine classifier in the leave-one-out-for-cross-validation mode. Then, the HAM corresponding to each of the classified tree species was identified based on expert knowledge, assisted by the comparison of the LiDAR-derived feature parameters. Next, the tree growth habits in structure for each of the tree species were derived from the determined HAM. In the case of four tree species growing in the boreal environment, the tests indicated that the classification accuracy reached 85.0%, and their growth habits could be derived by qualitative and quantitative means. Overall, the strategy of recruiting conventional HAMs into LiDAR mapping for investigating tree growth habits in structure was validated, thereby paving a new way for efficiently reflecting tree growth habits and projecting forest structure dynamics. PMID:29515616

Complete Reversible Refolding of a G-Protein Coupled Receptor on a Solid Support

PubMed Central

Di Bartolo, Natalie; Compton, Emma L. R.; Warne, Tony; Edwards, Patricia C.; Tate, Christopher G.; Schertler, Gebhard F. X.; Booth, Paula J.

2016-01-01

The factors defining the correct folding and stability of integral membrane proteins are poorly understood. Folding of only a few select membrane proteins has been scrutinised, leaving considerable deficiencies in knowledge for large protein families, such as G protein coupled receptors (GPCRs). Complete reversible folding, which is problematic for any membrane protein, has eluded this dominant receptor family. Moreover, attempts to recover receptors from denatured states are inefficient, yielding at best 40–70% functional protein. We present a method for the reversible unfolding of an archetypal family member, the β1-adrenergic receptor, and attain 100% recovery of the folded, functional state, in terms of ligand binding, compared to receptor which has not been subject to any unfolding and retains its original, folded structure. We exploit refolding on a solid support, which could avoid unwanted interactions and aggregation that occur in bulk solution. We determine the changes in structure and function upon unfolding and refolding. Additionally, we employ a method that is relatively new to membrane protein folding; pulse proteolysis. Complete refolding of β1-adrenergic receptor occurs in n-decyl-β-D-maltoside (DM) micelles from a urea-denatured state, as shown by regain of its original helical structure, ligand binding and protein fluorescence. The successful refolding strategy on a solid support offers a defined method for the controlled refolding and recovery of functional GPCRs and other membrane proteins that suffer from instability and irreversible denaturation once isolated from their native membranes. PMID:26982879

New Methodology for Evaluating Optimal Pricing for Primary Regulation of Deregulated Power Systems under Steady State Condition

NASA Astrophysics Data System (ADS)

Satyaramesh, P. V.; RadhaKrishna, C.

2013-06-01

A generalized pricing structure for procurement of power under frequency ancillary service is developed in this paper. It is a frequency linked-price model and suitable for deregulation market environment. This model takes into consideration: governor characteristics and frequency characteristics of generator as additional parameters in load flow method. The main objective of the new approach proposed in this paper is to establish bidding price structure for frequency regulation services in competitive ancillary electrical markets under steady state condition. Lot of literatures are available for calculating the frequency deviations with respect to load changes by using dynamic simulation methods. But in this paper, the model computes the frequency deviations for additional requirements of power under steady state with considering power system network topology. An attempt is also made in this paper to develop optimal bidding price structure for the frequency-regulated systems. It gives a signal to traders or bidders that the power demand can be assessed more accurately much closer to real time and helps participants bid more accurate quantities on day-ahead market. The recent trends of frequency linked-price model existing in Indian power systems issues required for attention are also dealt in this paper. Test calculations have been performed on 30-bus system. The paper also explains adoptability of 33 this model to practical Indian power system. The results presented are analyzed and useful conclusions are drawn.

The Volumetric Diversity of Misfolded Prion Protein Oligomers Revealed by Pressure Dissociation*

PubMed Central

Torrent, Joan; Lange, Reinhard; Rezaei, Human

2015-01-01

Protein oligomerization has been associated with a wide range of diseases. High pressure approaches offer a powerful tool for deciphering the underlying molecular mechanisms by revealing volume changes associated with the misfolding and assembly reactions. We applied high pressure to induce conformational changes in three distinct β-sheet-rich oligomers of the prion protein PrP, a protein characterized by a variety of infectious quaternary structures that can propagate stably and faithfully and cause diseases with specific phenotypic traits. We show that pressure induces dissociation of the oligomers and leads to a lower volume monomeric PrP state that refolds into the native conformation after pressure release. By measuring the different pressure and temperature sensitivity of the tested PrP oligomers, we demonstrate significantly different void volumes in their quaternary structure. In addition, by focusing on the kinetic and energetic behavior of the pressure-induced dissociation of one specific PrP oligomer, we reveal a large negative activation volume and an increase in both apparent activation enthalpy and entropy. This suggests a transition state ensemble that is less structured and significantly more hydrated than the oligomeric state. Finally, we found that site-specific fluorescent labeling allows monitoring of the transient population of a kinetic intermediate in the dissociation reaction. Our results indicate that defects in atomic packing may deserve consideration as a new factor that influences differences between PrP assemblies and that could be relevant also for explaining the origin of prion strains. PMID:26126829

Compact objects in relativistic theories of gravity

NASA Astrophysics Data System (ADS)

Okada da Silva, Hector

2017-05-01

In this dissertation we discuss several aspects of compact objects, i.e. neutron stars and black holes, in relativistic theories of gravity. We start by studying the role of nuclear physics (encoded in the so-called equation of state) in determining the properties of neutron stars in general relativity. We show that low-mass neutron stars are potentially useful astrophysical laboratories that can be used to constrain the properties of the equation of state. More specifically, we show that various bulk properties of these objects, such as their quadrupole moment and tidal deformability, are tightly correlated. Next, we develop a formalism that aims to capture how generic modifications from general relativity affect the structure of neutron stars, as predicted by a broad class of gravity theories, in the spirit of the parametrized post-Newtonian formalism (PPN). Our "post-Tolman-Oppenheimer-Volkoff" formalism provides a toolbox to study both stellar structure and the interior/exterior geometries of static, spherically symmetric relativistic stars. We also apply the formalism to parametrize deviations from general relativity in various astrophysical observables related with neutron stars, including surface redshift, apparent radius, Eddington luminosity. We then turn our attention to what is arguably the most well-motivated and well-investigated generalization of general relativity: scalar-tensor theory. We start by considering theories where gravity is mediated by a single extra scalar degree of freedom (in addition to the metric tensor). An interesting class of scalar-tensor theories passes all experimental tests in the weak-field regime of gravity, yet considerably deviates from general relativity in the strong-field regime in the presence of matter. A common assumption in modeling neutron stars is that the pressure within these object is spatially isotropic. We relax this assumption and examine how pressure anisotropy affects the mass, radius and moment of inertia of slowly rotating neutron stars, both in general relativity and in scalar-tensor gravity. We show that a sufficient amount of pressure anisotropy results in neutron star models whose properties in scalar-tensor theory deviate significantly from their general relativistic counterparts. Moreover, the presence of anisotropy allows these deviations to be considerable even for values of the theory's coupling parameter for which neutron stars in scalar-tensor theory would be otherwise indistinguishable from those in general relativity. Within scalar-tensor theory we also investigate the effects of the scalar field on the crustal torsional oscillations of neutron stars, which have been associated to quasi-periodic oscillations in the X-ray spectra in the aftermath of giant flares. We show that the presence of the scalar field has an influence on the thickness of the stellar crust, and investigate how it affects the oscillation frequencies. Deviations from the predictions of general relativity can be large for certain values of the theory's coupling parameter. However, the influence of the scalar field is degenerate with uncertainties in the equation of state of the star's crust and microphysics effects (electron screening) for values of the coupling allowed by binary pulsar observations. We also derive the stellar structure equations for slowly-rotating neutron stars in a broader class of scalar-tensor theories in which matter and scalar field are coupled through the so-called disformal coupling. We study in great detail how the disformal coupling affects the structure of neutron stars, and we investigate the existence of universal (equation of state-independent) relations connecting the stellar compactness and moment of inertia. In particular, we find that these universal relations can deviate considerably from the predictions of general relativity. (Abstract shortened by ProQuest.).

Colonial Era Impoundment of the Northeastern United States: Beaver Trapping and Low- head Dam Construction

NASA Astrophysics Data System (ADS)

Salant, N.; Bain, D.; Brandt, S.

2008-12-01

Hydrologic systems of the northeastern United States were transformed by European settler activities. The colonial economy shifted engineered water structures from beaver dams to human dams built for power generation. While the geomorphic effects of human-constructed dams have recently garnered considerable attention, few studies have investigated how intensive trapping for the fur trade, the near extermination of the Northeast beaver population, and the consequent loss of beaver ponds altered the regional water balance. Although reconstructions of colonial beaver populations have been made, none link the decline in beavers to its hydrologic impact. Beaver population models based on pre-colonial population estimates, historic harvest rates, and current-day population dynamics were used to simulate the corresponding decrease in pond numbers over time. Beaver populations declined dramatically during the seventeenth century, with harvest rates estimated at 2,000-10,000 beavers per year, resulting in expatriation in some sub-regions by the early 1700s. Using contemporary estimates of beaver pond volumes, the calculated loss in pond storage between 1600 and 1840 was approximately 17 million cubic meters of water and sediment, considerably larger than estimated storage gains from dam construction in the same period, suggesting that beaver eradication was a major driver of hydrologic change during the colonial era.

Spatial structure of correlations around a quantum impurity at the edge of a two-dimensional topological insulator

NASA Astrophysics Data System (ADS)

Allerdt, Andrew; Feiguin, A. E.; Martins, G. B.

2017-07-01

We calculate exact zero-temperature real-space properties of a substitutional magnetic impurity coupled to the edge of a zigzag silicenelike nanoribbon. Using a Lanczos transformation [A. Allerdt et al., Phys. Rev. B 91, 085101 (2015), 10.1103/PhysRevB.91.085101] and the density-matrix renormalization-group method, we obtain a realistic description of stanene and germanene that includes the bulk and the edges as boundary one-dimensional helical metallic states. Our results for substitutional impurities indicate that the development of a Kondo state and the structure of the spin correlations between the impurity and the electron spins in the metallic edge state depend considerably on the location of the impurity. More specifically, our real-space resolution allows us to conclude that there is a sharp distinction between the impurity being located at a crest or a trough site at the zigzag edge. We also observe, as expected, that the spin correlations are anisotropic due to an emerging Dzyaloshinskii-Moriya interaction with the conduction electrons and that the edges scatter from the impurity and "snake" or circle around it. Our estimates for the Kondo temperature indicate that there is a very weak enhancement due to the presence of spin-orbit coupling.

Sequencing BPS spectra

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

Gukov, Sergei; Nawata, Satoshi; Saberi, Ingmar

In this article, we provide both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explainmore » from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincar e polynomials in numerous examples. Among these structural properties is a novel "sliding" property, which can be explained by using (re fined) modular S-matrix. This leads to the identi fication of modular transformations in Chern-Simons theory and 3d N = 2 theory via the 3d/3d correspondence. In conclusion, we introduce the notion of associated varieties as classical limits of recursion relations of colored superpolynomials of links, and study their properties.« less

Tannin fingerprinting in vegetable tanned leather by solid state NMR spectroscopy and comparison with leathers tanned by other processes.

PubMed

Romer, Frederik H; Underwood, Andrew P; Senekal, Nadine D; Bonnet, Susan L; Duer, Melinda J; Reid, David G; van der Westhuizen, Jan H

2011-01-28

Solid state ¹³C-NMR spectra of pure tannin powders from four different sources--mimosa, quebracho, chestnut and tara--are readily distinguishable from each other, both in pure commercial powder form, and in leather which they have been used to tan. Groups of signals indicative of the source, and type (condensed vs. hydrolyzable) of tannin used in the manufacture are well resolved in the spectra of the finished leathers. These fingerprints are compared with those arising from leathers tanned with other common tanning agents. Paramagnetic chromium (III) tanning causes widespread but selective disappearance of signals from the spectrum of leather collagen, including resonances from acidic aspartyl and glutamyl residues, likely bound to Cr (III) structures. Aluminium (III) and glutaraldehyde tanning both cause considerable leather collagen signal sharpening suggesting some increase in molecular structural ordering. The ²⁷Al-NMR signal from the former material is consistent with an octahedral coordination by oxygen ligands. Solid state NMR thus provides easily recognisable reagent specific spectral fingerprints of the products of vegetable and some other common tanning processes. Because spectra are related to molecular properties, NMR is potentially a powerful tool in leather process enhancement and quality or provenance assurance.

New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies

NASA Astrophysics Data System (ADS)

Purtas, Fatih; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Kurtoglu, Mukerrem

2017-06-01

A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)-phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, [Cu(L)2], and [Zn(L)2], and characterized by physico-chemical and spectroscopic methods such as 1H and 13C NMR, IR, UV.-Vis. and elemental analyses. The solid state structure of the ligand was characterized by single crystal X-ray diffraction study. X-ray diffraction data was then used to calculate the harmonic oscillator model of aromaticity (HOMA) indexes for the rings so as to investigate of enol-imine and keto-amine tautomeric forms in the solid state. The phenol ring C10-C15 shows a considerable deviation from the aromaticity with HOMA value of 0.837 suggesting the shift towards the keto-amine tautomeric form in the solid state. The analytical data show that the metal to ligand ratio in the chelates was found to be 1:2. Theoretical calculations of the possible isomers of the ligand and two metal complexes are performed by using B3LYP method. Electrochemical and photoluminescence properties of the synthesized azo-Schiff bases were also investigated.

Sequencing BPS spectra

DOE PAGES

Gukov, Sergei; Nawata, Satoshi; Saberi, Ingmar; ...

2016-03-02

In this article, we provide both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explainmore » from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincar e polynomials in numerous examples. Among these structural properties is a novel "sliding" property, which can be explained by using (re fined) modular S-matrix. This leads to the identi fication of modular transformations in Chern-Simons theory and 3d N = 2 theory via the 3d/3d correspondence. In conclusion, we introduce the notion of associated varieties as classical limits of recursion relations of colored superpolynomials of links, and study their properties.« less

Optimal regeneration planning for old-growth forest: addressing scientific uncertainty in endangered species recovery through adaptive management

USGS Publications Warehouse

Moore, C.T.; Conroy, M.J.

2006-01-01

Stochastic and structural uncertainties about forest dynamics present challenges in the management of ephemeral habitat conditions for endangered forest species. Maintaining critical foraging and breeding habitat for the endangered red-cockaded woodpecker (Picoides borealis) requires an uninterrupted supply of old-growth forest. We constructed and optimized a dynamic forest growth model for the Piedmont National Wildlife Refuge (Georgia, USA) with the objective of perpetuating a maximum stream of old-growth forest habitat. Our model accommodates stochastic disturbances and hardwood succession rates, and uncertainty about model structure. We produced a regeneration policy that was indexed by current forest state and by current weight of evidence among alternative model forms. We used adaptive stochastic dynamic programming, which anticipates that model probabilities, as well as forest states, may change through time, with consequent evolution of the optimal decision for any given forest state. In light of considerable uncertainty about forest dynamics, we analyzed a set of competing models incorporating extreme, but plausible, parameter values. Under any of these models, forest silviculture practices currently recommended for the creation of woodpecker habitat are suboptimal. We endorse fully adaptive approaches to the management of endangered species habitats in which predictive modeling, monitoring, and assessment are tightly linked.

34 CFR 403.172 - What special considerations must the State board give in approving projects, services, and...

Code of Federal Regulations, 2010 CFR

2010-07-01

... 34 Education 3 2010-07-01 2010-07-01 false What special considerations must the State board give in approving projects, services, and activities? 403.172 Section 403.172 Education Regulations of the Offices of the Department of Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF...

H2O on Pt(111): structure and stability of the first wetting layer

NASA Astrophysics Data System (ADS)

Standop, Sebastian; Morgenstern, Markus; Michely, Thomas; Busse, Carsten

2012-03-01

We study the structure and stability of the first water layer on Pt(111) by variable-temperature scanning tunneling microscopy. We find that a high Pt step edge density considerably increases the long-range order of the equilibrium \\sqrt{37}\\times \\sqrt{37}{R25.3}°- and \\sqrt{39}\\times \\sqrt{39}{R16.1}°-superstructures, presumably due to the capability of step edges to trap residual adsorbates from the surface. Passivating the step edges with CO or preparing a flat metal surface leads to the formation of disordered structures, which still show the same structural elements as the ordered ones. Coadsorption of Xe and CO proves that the water layer covers the metal surface completely. Moreover, we determine the two-dimensional crystal structure of Xe on top of the chemisorbed water layer which exhibits an Xe-Xe distance close to the one in bulk Xe and a rotation angle of 90° between the close-packed directions of Xe and the close-packed directions of the underlying water layer. CO is shown to replace H2O on the Pt(111) surface as has been deduced previously. In addition, we demonstrate that tunneling of electrons into the antibonding state or from the bonding state of H2O leads to dissociation of the molecules and a corresponding reordering of the adlayer into a \\sqrt{3}\\times \\sqrt{3}{R30}°-structure. Finally, a so far not understood restructuring of the adlayer by an increased tunneling current has been observed.

Locating Structural Centers: A Density-Based Clustering Method for Community Detection

PubMed Central

Liu, Gongshen; Li, Jianhua; Nees, Jan P.

2017-01-01

Uncovering underlying community structures in complex networks has received considerable attention because of its importance in understanding structural attributes and group characteristics of networks. The algorithmic identification of such structures is a significant challenge. Local expanding methods have proven to be efficient and effective in community detection, but most methods are sensitive to initial seeds and built-in parameters. In this paper, we present a local expansion method by density-based clustering, which aims to uncover the intrinsic network communities by locating the structural centers of communities based on a proposed structural centrality. The structural centrality takes into account local density of nodes and relative distance between nodes. The proposed algorithm expands a community from the structural center to the border with a single local search procedure. The local expanding procedure follows a heuristic strategy as allowing it to find complete community structures. Moreover, it can identify different node roles (cores and outliers) in communities by defining a border region. The experiments involve both on real-world and artificial networks, and give a comparison view to evaluate the proposed method. The result of these experiments shows that the proposed method performs more efficiently with a comparative clustering performance than current state of the art methods. PMID:28046030

Using X-ray absorption to probe sulfur oxidation states in complex molecules

NASA Astrophysics Data System (ADS)

Vairavamurthy, A.

1998-10-01

X-ray absorption near-edge structure (XANES) spectroscopy offers an important non-destructive tool for determining oxidation states and for characterizing chemical speciation. The technique was used to experimentally verify the oxidation states of sulfur in different types of complex molecules because there are irregularities and uncertainties in assigning the values traditionally. The usual practice of determining oxidation states involves using a set of conventional rules. The oxidation state is an important control in the chemical speciation of sulfur, ranging from -2 to +6 in its different compounds. Experimental oxidation-state values for various types of sulfur compounds, using their XANES peak-energy positions, were assigned from a scale in which elemental sulfur and sulfate are designated as 0 and +6, respectively. Because these XANES-based values differed considerably from conventionally determined oxidation states for most sulfur compounds, a new term 'oxidation index' was coined to describe them. The experimental values were closer to those conventional values obtained by assigning shared electrons to the more electronegative atoms than to those based on other customary rules for assigning them. Because the oxidation index is distinct and characteristic for each different type of sulfur functionality, it becomes an important parameter for characterizing sulfur species, and for experimentally verifying uncertain oxidation states.

Molecular dynamics simulation of the thermosensitivity of the human connexin 26 hemichannel

NASA Astrophysics Data System (ADS)

Alizadeh, Hadi; Davoodi, Jamal; Zeilinger, Carsten; Rafii-Tabar, Hashem

2018-01-01

Connexin hemichannels mediate cytoplasm and extracellular milieu communication by exchanging a variety of cytoplasmic molecules and ions. These hemichannels can be regulated by external stimuli such as mechanical stress, applied voltage, pH and temperature changes. Although there are many studies on structures and functions of connexin 26 in contexts of pH, ion concentration and voltage, employing computational methods, no such study has been performed so far involving temperature changes. In this study, using molecular dynamics simulation, we investigate thermosensitivity of the human Connexin 26 hemichannel. Our results show that the channel approaches a structurally closed state at lower temperature compared to higher temperature. This is in fair agreement with experimental results that indicate channel closure at lower temperature. Furthermore, our MD simulation results show that some regions of connexin 26 hemichannel are more sensitive to temperature compared to other regions. Whereas the intercellular half of the channel does not show any considerable response to temperature during the simulation time accessible in this study, the cytoplasmic half approaches a closed structural state at lower temperature compared to the higher temperature. Specifically, our results suggest that the cytoplasmic loop, the cytoplasmic half of the second transmembrane helix, and the N-terminus helix play a dominant role in temperature gating.

Tailoring rice flour structure by rubbery milling for improved gluten-free baked goods.

PubMed

Brütsch, Linda; Tribolet, Liliane; Isabettini, Stéphane; Soltermann, Patrick; Baumann, Andreas; Windhab, Erich J

2018-05-10

Ever-growing demand for gluten-free products calls for the development of novel food processing techniques to widen the range of existing baked goods. Extensive research has been targeted towards recipe optimization, widely neglecting the tailoring potential of process-induced structuring of gluten-free raw materials. Herein, we address this shortcoming by demonstrating the potential of rubbery milling for the generation of structure and techno-functionality in breads obtained from a variety of rice flour types. Moisture and temperature induced state transitions during milling were exploited to tailor the physicochemical properties of the flour. Moisture addition during conditioning of the different rice varieties and milling in the rubbery state considerably decreased starch damage due to more gentle disintegration. The degree of starch damage dictated the water absorption capacity of the rice flour types. Flour types with reduced starch damage upon milling offered lower dough densities, yielding bread loafs with a higher volume and better appearance. The choice of rice variety enables fine-tuning of the final product quality by influencing the dough viscoelasticity, which defines the final loaf volume. Whole grain rice flour dramatically increased the loaf volume, whilst simultaneously offering nutritional benefits. Combining the proposed functionalised flour types with current and future advances in product recipes paves the way towards optimised gluten-free goods.

Reinforcement learning algorithms for robotic navigation in dynamic environments.

PubMed

Yen, Gary G; Hickey, Travis W

2004-04-01

The purpose of this study was to examine improvements to reinforcement learning (RL) algorithms in order to successfully interact within dynamic environments. The scope of the research was that of RL algorithms as applied to robotic navigation. Proposed improvements include: addition of a forgetting mechanism, use of feature based state inputs, and hierarchical structuring of an RL agent. Simulations were performed to evaluate the individual merits and flaws of each proposal, to compare proposed methods to prior established methods, and to compare proposed methods to theoretically optimal solutions. Incorporation of a forgetting mechanism did considerably improve the learning times of RL agents in a dynamic environment. However, direct implementation of a feature-based RL agent did not result in any performance enhancements, as pure feature-based navigation results in a lack of positional awareness, and the inability of the agent to determine the location of the goal state. Inclusion of a hierarchical structure in an RL agent resulted in significantly improved performance, specifically when one layer of the hierarchy included a feature-based agent for obstacle avoidance, and a standard RL agent for global navigation. In summary, the inclusion of a forgetting mechanism, and the use of a hierarchically structured RL agent offer substantially increased performance when compared to traditional RL agents navigating in a dynamic environment.

Synthesis, Structural, Thermal, and Electronic Properties of Palmierite-Related Double Molybdate α-Cs2Pb(MoO4)2.

PubMed

Solodovnikov, Sergey F; Atuchin, Victor V; Solodovnikova, Zoya A; Khyzhun, Oleg Y; Danylenko, Mykola I; Pishchur, Denis P; Plyusnin, Pavel E; Pugachev, Alexey M; Gavrilova, Tatiana A; Yelisseyev, Alexander P; Reshak, Ali H; Alahmed, Zeyad A; Habubi, Nadir F

2017-03-20

Cs 2 Pb(MoO 4 ) 2 crystals were prepared by crystallization from their own melt, and the crystal structure has been studied in detail. At 296 K, the molybdate crystallizes in the low-temperature α-form and has a monoclinic palmierite-related superstructure (space group C2/m, a = 2.13755(13) nm, b = 1.23123(8) nm, c = 1.68024(10) nm, β = 115.037(2)°, Z = 16) possessing the largest unit cell volume, 4.0066(4) nm 3 , among lead-containing palmierites. The compound undergoes a distortive phase transition at 635 K and incongruently melts at 943 K. The electronic structure of α-Cs 2 Pb(MoO 4 ) 2 was explored by using X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy methods. For α-Cs 2 Pb(MoO 4 ) 2 , the photoelectron core-level and valence-band spectra and the XES band representing the energy distribution of Mo 4d and O 2p states were recorded. Our results allow one to conclude that the Mo 4d and O 2p states contribute mainly to the central part and at the top of the valence band, respectively, with also significant contributions throughout the whole valence-band region of the molybdate under consideration.

Quantifying the structural requirements of the folding transition state of Protein A and other systems

PubMed Central

Baxa, Michael C.; Freed, Karl F.; Sosnick, Tobin R.

2009-01-01

The B-domain of protein A (BdpA) is a small 3-helix bundle that has been the subject of considerable experimental and theoretical investigation. Nevertheless, a unified view of the structure of the transition state ensemble (TSE) is still lacking. To characterize the TSE of this surprisingly challenging protein, we apply a combination of ψ-analysis (which probes the role of specific side chain to side chain contacts) and kinetic H/D amide isotope effects (which measures of hydrogen bond content), building upon previous studies using mutational φ-analysis (which probes the energetic influence of side chain substitutions). The second helix (H2) is folded in the TSE, while helix formation appears just at the carboxy and amino termini of the first and third helices, respectively. The experimental data suggest a homogenous, yet plastic TS with a native-like topology. This study generalizes our earlier conclusion, based on two larger α/β proteins, that the TSEs of most small proteins achieve ~70% of their native state’s relative contact order. This high percentage limits the degree of possible TS heterogeneity and requires a re-evaluation of the structural content of the TSE of other proteins, especially when they are characterized as small or polarized. PMID:18625237

Statistical Determinants of Selective Ionic Complexation: Ions in Solvent, Transport Proteins, and Other “Hosts”

PubMed Central

Bostick, David L.; Brooks, Charles L.

2009-01-01

To provide utility in understanding the molecular evolution of ion-selective biomembrane channels/transporters, globular proteins, and ionophoric compounds, as well as in guiding their modification and design, we present a statistical mechanical basis for deconstructing the impact of the coordination structure and chemistry of selective multidentate ionic complexes. The deconstruction augments familiar ideas in liquid structure theory to realize the ionic complex as an open ion-ligated system acting under the influence of an “external field” provided by the host (or surrounding medium). Using considerations derived from this basis, we show that selective complexation arises from exploitation of a particular ion's coordination preferences. These preferences derive from a balance of interactions much like that which dictates the Hofmeister effect. By analyzing the coordination-state space of small family IA and VIIA ions in simulated fluid media, we derive domains of coordinated states that confer selectivity for a given ion upon isolating and constraining particular attributes (order parameters) of a complex comprised of a given type of ligand. We demonstrate that such domains may be used to rationalize the ion-coordinated environments provided by selective ionophores and biological ion channels/transporters of known structure, and that they can serve as a means toward deriving rational design principles for ion-selective hosts. PMID:19486671

Theory versus experiment for a family of single-layer compounds with a similar atomic arrangement: (Tl,X )/Si(111 )√{3 }×√{3 }(X =Pb,Sn,Bi,Sb,Te,Se)

NASA Astrophysics Data System (ADS)

Matetskiy, A. V.; Kibirev, I. A.; Mihalyuk, A. N.; Eremeev, S. V.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-08-01

Two-dimensional compounds made of one monolayer of Tl and one-third monolayer of Pb, Bi, Te, or Se (but not of Sn or Sb) on Si(111) have been found to have a similar atomic arrangement which can be visualized as a √{3 }×√{3 } -periodic honeycomb network of chained Tl trimers with atoms of the second adsorbate occupying the centers of the honeycomb units. Structural and electronic properties of the compounds have been examined in detail theoretically using density functional theory (DFT) calculations and experimentally using low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and angle-resolved photoelectron spectroscopy (ARPES) observations. It has been found that though structural parameters of the compounds are very similar for all species, the only common feature of their band structure is a considerable spin-splitting of the surface-state bands, while other basic electronic properties vary greatly with a change of species. The Tl-Pb compound is strongly metallic with two metallic surface-state bands; the Tl-Bi compound is also metallic but with a single metallic band; the Tl-Te and Tl-Se compounds appear to be insulators.

Encouraging the use of generic medicines: implications for transition economies.

PubMed

King, Derek R; Kanavos, Panos

2002-08-01

Generic drugs have a key role to play in the efficient allocation of financial resources for pharmaceutical medicines. Policies implemented in the countries with a high rate of generic drug use, such as Canada, Denmark, Germany, the Netherlands, the United Kingdom, and the United States, are reviewed, with consideration of the market structures that facilitate strong competition. Savings in these countries are realized through increases in the volume of generic drugs used and the frequently significant differences in the price between generic medicines and branded originator medicines. Their policy tools include the mix of supply-side measures and demand-side measures that are relevant for generic promotion and higher generic use. On the supply-side, key policy measures include generic drug marketing regulation that facilitates market entry soon after patent expiration, reference pricing, the pricing of branded originator products, and the degree of price competition in pharmaceutical markets. On the demand-side, measures typically encompass influencing prescribing and dispensing patterns as well as introducing a co-payment structure for consumers/patients that takes into consideration the difference in cost between branded and generic medicines. Quality of generic medicines is a pre-condition for all other measures discussed to take effect. The paper concludes by offering a list of policy options for decision-makers in Central and Eastern European economies in transition.

Design Considerations for a Water Treatment System Utilizing Ultra-Violet Light Emitting Diodes

DTIC Science & Technology

2014-03-27

DESIGN CONSIDERATIONS FOR A WATER TREATMENT SYSTEM UTILIZING ULTRA-VIOLET LIGHT EMITTING DIODES...the United States. ii AFIT-ENV-14-M-58 DESIGN CONSIDERATIONS FOR A WATER TREATMENT SYSTEM UTILIZING ULTRA-VIOLET LIGHT EMITTING DIODES...DISTRIBUTION UNLIMITED. iii AFIT-ENV-14-M-58 DESIGN CONSIDERATIONS FOR A WATER TREATMENT SYSTEM UTILIZING ULTRA-VIOLET LIGHT EMITTING

Optimization of helicopter airframe structures for vibration reduction considerations, formulations and applications

NASA Technical Reports Server (NTRS)

Murthy, T. Sreekanta

1988-01-01

Several key issues involved in the application of formal optimization technique to helicopter airframe structures for vibration reduction are addressed. Considerations which are important in the optimization of real airframe structures are discussed. Considerations necessary to establish relevant set of design variables, constraints and objectives which are appropriate to conceptual, preliminary, detailed design, ground and flight test phases of airframe design are discussed. A methodology is suggested for optimization of airframes in various phases of design. Optimization formulations that are unique to helicopter airframes are described and expressions for vibration related functions are derived. Using a recently developed computer code, the optimization of a Bell AH-1G helicopter airframe is demonstrated.

Shuttle considerations for the design of large space structures

NASA Technical Reports Server (NTRS)

Roebuck, J. A., Jr.

1980-01-01

Shuttle related considerations (constraints and guidelines) are compiled for use by designers of a potential class of large space structures which are transported to orbit and, deployed, fabricated or assembled in space using the Space Shuttle Orbiter. Considerations of all phases of shuttle operations from launch to ground turnaround operations are presented. Design of large space structures includes design of special construction fixtures and support equipment, special stowage cradles or pallets, special checkout maintenance, and monitoring equipment, and planning for packaging into the orbiter of all additional provisions and supplies chargeable to payload. Checklists of design issues, Shuttle capabilities constraints and guidelines, as well as general explanatory material and references to source documents are included.

First-principles study of Au-decorated carbon nanotubes

NASA Astrophysics Data System (ADS)

Ju, Weiwei; Li, Tongwei; Zhou, Qingxiao; Li, Haisheng; Li, Xiaohong

2018-07-01

The electronic structures and spin-orbit (SO) coupling of carbon nanotubes with adsorbed Au atoms are investigated based on density functional theory. Three kinds of zigzag single-walled CNT (8,0), (10,0) and (12,0) are selected. The Au atoms prefer to adsorb on the top of C atoms. The adsorption of Au atoms can introduce impurity states in the band gap, modifying the electronic properties of systems. Furthermore, the influence of SO coupling on these impurity states is also explored. Considerable SO splitting (∼130 meV) can be obtained. We find that the SO splitting decreases with the increase of the concentration of Au atoms, which can be ascribed to the interaction between Au atoms, suppressing the SO splitting. Our work provides imperative understanding on the electronic properties and SO coupling effect in Au-decorated CNTs.

Steady-state analytical model of suspended p-type 3C-SiC bridges under consideration of Joule heating

NASA Astrophysics Data System (ADS)

Balakrishnan, Vivekananthan; Dinh, Toan; Phan, Hoang-Phuong; Kozeki, Takahiro; Namazu, Takahiro; Viet Dao, Dzung; Nguyen, Nam-Trung

2017-07-01

This paper reports an analytical model and its validation for a released microscale heater made of 3C-SiC thin films. A model for the equivalent electrical and thermal parameters was developed for the two-layer multi-segment heat and electric conduction. The model is based on a 1D energy equation, which considers the temperature-dependent resistivity and allows for the prediction of voltage-current and power-current characteristics of the microheater. The steady-state analytical model was validated by experimental characterization. The results, in particular the nonlinearity caused by temperature dependency, are in good agreement. The low power consumption of the order of 0.18 mW at approximately 310 K indicates the potential use of the structure as thermal sensors in portable applications.

Conjugated amplifying polymers for optical sensing applications.

PubMed

Rochat, Sébastien; Swager, Timothy M

2013-06-12

Thanks to their unique optical and electrochemical properties, conjugated polymers have attracted considerable attention over the last two decades and resulted in numerous technological innovations. In particular, their implementation in sensing schemes and devices was widely investigated and produced a multitude of sensory systems and transduction mechanisms. Conjugated polymers possess numerous attractive features that make them particularly suitable for a broad variety of sensing tasks. They display sensory signal amplification (compared to their small-molecule counterparts) and their structures can easily be tailored to adjust solubility, absorption/emission wavelengths, energy offsets for excited state electron transfer, and/or for use in solution or in the solid state. This versatility has made conjugated polymers a fluorescence sensory platform of choice in the recent years. In this review, we highlight a variety of conjugated polymer-based sensory mechanisms together with selected examples from the recent literature.

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

NASA Astrophysics Data System (ADS)

Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

1997-07-01

Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

Effects of protonation state of Asp181 and position of active site water molecules on the conformation of PTP1B.

PubMed

Ozcan, Ahmet; Olmez, Elif Ozkirimli; Alakent, Burak

2013-05-01

In protein tyrosine phosphatase 1B (PTP1B), the flexible WPD loop adopts a closed conformation (WPDclosed ) in the active state of PTP1B, bringing the catalytic Asp181 close to the active site pocket, while WPD loop is in an open conformation (WPDopen ) in the inactive state. Previous studies showed that Asp181 may be protonated at physiological pH, and ordered water molecules exist in the active site. In the current study, molecular dynamics simulations are employed at different Asp181 protonation states and initial positions of active site water molecules, and compared with the existing crystallographic data of PTP1B. In WPDclosed conformation, the active site is found to maintain its conformation only in the protonated state of Asp181 in both free and liganded states, while Asp181 is likely to be deprotonated in WPDopen conformation. When the active site water molecule network that is a part of the free WPDclosed crystal structure is disrupted, intermediate WPD loop conformations, similar to that in the PTPRR crystal structure, are sampled in the MD simulations. In liganded PTP1B, one active site water molecule is found to be important for facilitating the orientation of Cys215 and the phosphate ion, thus may play a role in the reaction. In conclusion, conformational stability of WPD loop, and possibly catalytic activity of PTP1B, is significantly affected by the protonation state of Asp181 and position of active site water molecules, showing that these aspects should be taken into consideration both in MD simulations and inhibitor design. Copyright © 2013 Wiley Periodicals, Inc.

Charge exchange cross sections in slow collisions of Si3+ with Hydrogen atom

NASA Astrophysics Data System (ADS)

Joseph, Dwayne; Quashie, Edwin; Saha, Bidhan

2011-05-01

In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. Work supported by NSF CREST project (grant #0630370).

Dynamic stress compensation by smart actuation

NASA Astrophysics Data System (ADS)

Irschik, Hans; Gusenbauer, Markus; Pichler, Uwe

2004-07-01

The actuating physical mechanisms utilized in smart materials can be described by eigenstrains. E.g., the converse piezoelectric effect in a piezoelastic body may be understood as an actuating eigenstrain. In the last decades, piezoelectricity has been extensively applied for the sake of actuation and sensing of structural vibrations. An important field of research in this respect has been devoted to the goal of compensating force-induced vibrations by means of eigenstrains. Considering the state-of-the-art in structural control and smart materials, almost no research has been performed on the problem of compensating stresses in force-loaded engineering structures by eigenstrains. It is well-known that stresses can influence the characteristics and the age of structures in various unpleasant ways. The present contribution is concerned with corresponding concepts for stress compensation which may have a highly beneficial influence upon the lifetime and structural integrity of the structure under consideration. We discuss the possibilities offered by displacement compensation to reduce the stresses to their quasi-static parts. As a numerical example, we consider the step response of an irregularly shaped cantilevered elastic plate under the action of an assigned traction at its boundary.

PRSEUS Structural Concept Development

NASA Technical Reports Server (NTRS)

Velicki, Alex; Jegley, Dawn

2014-01-01

A lighter, more robust airframe is one of the key technological advancements necessary for the successful launch of any large next-generation transport aircraft. Such a premise dictates that considerable improvements beyond current state-of-the-art aluminum structures is needed, and that improvements of this magnitude will require an extensive use of composite materials that are not only lightweight, but also economical to produce. To address this challenge, researchers at NASA and The Boeing Company are developing a novel structural concept called the Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) under the Environmentally Responsible Aviation (ERA) Project. It is an integrally stiffened panel concept that is stitched together and designed to maintain residual load-carrying capabilities under a variety of damage scenarios. In addition to improved structural performance, an important facet of this unique arrangement of stitched carbon fibers is its innovative manufacturing method that has the potential to lower fabrication costs by eliminating fasteners and autoclave cures. The rationale and development status for this new approach forms the basis of the work described in this paper. The test specimens described herein were fabricated, or are currently being fabricated, by The Boeing Company, while the structural analyses and testing tasks are being performed by NASA and Boeing personnel.

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

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

Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.

2014-08-01

The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an aminemore » tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.« less

Feasibility of a 30-meter space based laser transmitter

NASA Technical Reports Server (NTRS)

Berggren, R. R.; Lenertz, G. E.

1975-01-01

A study was made of the application of large expandable mirror structures in future space missions to establish the feasibility and define the potential of high power laser systems for such applications as propulsion and power transmission. Application of these concepts requires a 30-meter diameter, diffraction limited mirror for transmission of the laser energy. Three concepts for the transmitter are presented. These concepts include consideration of continuous as well as segmented mirror surfaces and the major stow-deployment categories of inflatable, variable geometry and assembled-in-space structures. The mirror surface for each concept would be actively monitored and controlled to maintain diffraction limited performance at 10.6 microns during operation. The proposed mirror configurations are based on existing aerospace state-of-the-art technology. The assembled-in-space concept appears to be the most feasible, at this time.

Substrate thermal conductivity controls the ability to manufacture microstructures via laser-induced direct write

NASA Astrophysics Data System (ADS)

Tomko, John A.; Olson, David H.; Braun, Jeffrey L.; Kelliher, Andrew P.; Kaehr, Bryan; Hopkins, Patrick E.

2018-01-01

In controlling the thermal properties of the surrounding environment, we provide insight into the underlying mechanisms driving the widely used laser direct write method for additive manufacturing. We find that the onset of silver nitrate reduction for the formation of direct write structures directly corresponds to the calculated steady-state temperature rises associated with both continuous wave and high-repetition rate, ultrafast pulsed laser systems. Furthermore, varying the geometry of the heat affected zone, which is controllable based on in-plane thermal diffusion in the substrate, and laser power, allows for control of the written geometries without any prior substrate preparation. These findings allow for the advance of rapid manufacturing of micro- and nanoscale structures with minimal material constraints through consideration of the laser-controllable thermal transport in ionic liquid/substrate media.

Widespread spin polarization effects in photoemission from topological insulators

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

Jozwiak, C.; Chen, Y. L.; Fedorov, A. V.

2011-06-22

High-resolution spin- and angle-resolved photoemission spectroscopy (spin-ARPES) was performed on the three-dimensional topological insulator Bi{sub 2}Se{sub 3} using a recently developed high-efficiency spectrometer. The topological surface state's helical spin structure is observed, in agreement with theoretical prediction. Spin textures of both chiralities, at energies above and below the Dirac point, are observed, and the spin structure is found to persist at room temperature. The measurements reveal additional unexpected spin polarization effects, which also originate from the spin-orbit interaction, but are well differentiated from topological physics by contrasting momentum and photon energy and polarization dependencies. These observations demonstrate significant deviations ofmore » photoelectron and quasiparticle spin polarizations. Our findings illustrate the inherent complexity of spin-resolved ARPES and demonstrate key considerations for interpreting experimental results.« less

Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Morita, Kazuki; Yasuoka, Kenji

2018-03-01

Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

Microscopic origin of magnetism and magnetic interactions in ferropnictides

NASA Astrophysics Data System (ADS)

Johannes, M. D.; Mazin, I. I.

2009-06-01

One year after their initial discovery, two schools of thought have crystallized regarding the electronic structure and magnetic properties of ferropnictide systems. One postulates that these are itinerant weakly correlated metallic systems that become magnetic by virtue of spin-Peierls-type transition due to near nesting between the hole and the electron Fermi-surface pockets. The other argues that these materials are strongly or at least moderately correlated and the electrons are considerably localized and close to a Mott-Hubbard transition, with the local magnetic moments interacting via short-range superexchange. In this Rapid Communication we argue that neither picture is fully correct. The systems are moderately correlated but with correlations driven by Hund’s rule coupling rather than by the on-site Hubbard repulsion. The iron moments are largely local, driven by Hund’s intra-atomic exchange. Superexchange is not operative, and the interactions between the Fe moments are considerably long range and driven mostly by one-electron energies of all occupied states.

Functionalized Nanocellulose-Integrated Heterolayered Nanomats toward Smart Battery Separators.

PubMed

Kim, Jung-Hwan; Gu, Minsu; Lee, Do Hyun; Kim, Jeong-Hoon; Oh, Yeon-Su; Min, Sa Hoon; Kim, Byeong-Su; Lee, Sang-Young

2016-09-14

Alternative materials obtained from natural resources have recently garnered considerable attention as an innovative solution to bring unprecedented advances in various energy storage systems. Here, we present a new class of heterolayered nanomat-based hierarchical/asymmetric porous membrane with synergistically coupled chemical activity as a nanocellulose-mediated green material strategy to develop smart battery separator membranes far beyond their current state-of-the-art counterparts. This membrane consists of a terpyridine (TPY)-functionalized cellulose nanofibril (CNF) nanoporous thin mat as the top layer and an electrospun polyvinylpyrrolidone (PVP)/polyacrylonitrile (PAN) macroporous thick mat as the support layer. The hierarchical/asymmetric porous structure of the heterolayered nanomat is rationally designed with consideration of the trade-off between leakage current and ion transport rate. The TPY (to chelate Mn(2+) ions) and PVP (to capture hydrofluoric acid)-mediated chemical functionalities bring a synergistic coupling in suppressing Mn(2+)-induced adverse effects, eventually enabling a substantial improvement in the high-temperature cycling performance of cells.

Enhanced carrier multiplication in engineered quasi-type-II quantum dots

PubMed Central

Cirloganu, Claudiu M.; Padilha, Lazaro A.; Lin, Qianglu; Makarov, Nikolay S.; Velizhanin, Kirill A.; Luo, Hongmei; Robel, Istvan; Pietryga, Jeffrey M.; Klimov, Victor I.

2014-01-01

One process limiting the performance of solar cells is rapid cooling (thermalization) of hot carriers generated by higher-energy solar photons. In principle, the thermalization losses can be reduced by converting the kinetic energy of energetic carriers into additional electron-hole pairs via carrier multiplication (CM). While being inefficient in bulk semiconductors this process is enhanced in quantum dots, although not sufficiently high to considerably boost the power output of practical devices. Here we demonstrate that thick-shell PbSe/CdSe nanostructures can show almost a fourfold increase in the CM yield over conventional PbSe quantum dots, accompanied by a considerable reduction of the CM threshold. These structures enhance a valence-band CM channel due to effective capture of energetic holes into long-lived shell-localized states. The attainment of the regime of slowed cooling responsible for CM enhancement is indicated by the development of shell-related emission in the visible observed simultaneously with infrared emission from the core. PMID:24938462

24 CFR 1.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-04-01

..., and the term State means any one of the foregoing. (e) The term Federal financial assistance includes... without consideration or at a nominal consideration, or at a consideration which is reduced for the... of its purposes the provision of assistance. The term Federal financial assistance does not include a...

Isotope labeling for studying RNA by solid-state NMR spectroscopy.

PubMed

Marchanka, Alexander; Kreutz, Christoph; Carlomagno, Teresa

2018-04-12

Nucleic acids play key roles in most biological processes, either in isolation or in complex with proteins. Often they are difficult targets for structural studies, due to their dynamic behavior and high molecular weight. Solid-state nuclear magnetic resonance spectroscopy (ssNMR) provides a unique opportunity to study large biomolecules in a non-crystalline state at atomic resolution. Application of ssNMR to RNA, however, is still at an early stage of development and presents considerable challenges due to broad resonances and poor dispersion. Isotope labeling, either as nucleotide-specific, atom-specific or segmental labeling, can resolve resonance overlaps and reduce the line width, thus allowing ssNMR studies of RNA domains as part of large biomolecules or complexes. In this review we discuss the methods for RNA production and purification as well as numerous approaches for isotope labeling of RNA. Furthermore, we give a few examples that emphasize the instrumental role of isotope labeling and ssNMR for studying RNA as part of large ribonucleoprotein complexes.

Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L3 -edge Soft X-ray Emission Spectra.

PubMed

Asakura, Daisuke; Nanba, Yusuke; Makinose, Yuki; Matsuda, Hirofumi; Glans, Per-Anders; Guo, Jinghua; Hosono, Eiji

2018-04-17

We analyzed the Fe 3d electronic structure in LiFePO 4 /FePO 4 (LFP/FP) nanowire with a high cyclability by using soft X-ray emission spectroscopy (XES) combined with configuration-interaction full-multiplet (CIFM) calculation. The ex situ Fe L 2,3 -edge resonant XES (RXES) spectra for LFP and FP are ascribed to oxidation states of Fe 2+ and Fe 3+ , respectively. CIFM calculations for Fe 2+ and Fe 3+ states reproduced the Fe L 3 RXES spectra for LFP and FP, respectively. In the calculations for both states, the charge-transfer energy was considerably larger than those for typical iron oxides, indicating very little electron transfer from the O 2p to Fe 3d orbitals and a weak hybridization on the Fe-O bond during the charge-discharge reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Implementing health care reform in the United States: intergovernmental politics and the dilemmas of institutional design.

PubMed

Béland, Daniel; Rocco, Philip; Waddan, Alex

2014-05-01

The Affordable Care Act (ACA) was enacted, and continues to operate, under conditions of political polarization. In this article, we argue that the law's intergovernmental structure has amplified political conflict over its implementation by distributing governing authority to political actors at both levels of the American federal system. We review the ways in which the law's demands for institutional coordination between federal and state governments (and especially the role it preserves for governors and state legislatures) have created difficulties for rolling out health-insurance exchanges and expanding the Medicaid program. By way of contrast, we show how the institutional design of the ACA's regulatory reforms of the insurance market, which diminish the reform's political salience, has allowed for considerably less friction during the implementation process. This article thus highlights the implications of multi-level institutional designs for the post-enactment politics of major reforms. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

PubMed Central

2013-01-01

The nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. A strong influence of the polar solvent on the location of the crossing seam, in particular in the bond length alternation (BLA) coordinate, is found. Additionally, inclusion of the polar solvent changes the orientation of the intersection cone from sloped in the gas phase to peaked, thus enhancing considerably its efficiency for deactivation of the molecular system to the ground state. These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent. PMID:23470211

Isomerization, Perturbations, Calculations and the S_{1} State of C_{2}H_{2}

NASA Astrophysics Data System (ADS)

Baraban, J. H.; Changala, P. B.; Berk, J. R. P.; Field, R. W.; Stanton, J. F.; Merer, A. J.

2013-06-01

Preliminary analysis of the energy region of the cis-trans isomerization transition state on the S_{1} surface of C_{2}H_{2} has revealed novel patterns and surprising perturbations, including unusually large (and high-order) anharmonicities, as well as K-staggerings of several vibrational levels. These effects complicate the analysis considerably, and require new models and calculations to account for and predict features of the observed spectra. The ˜{A}-˜{X} spectrum of acetylene has been studied both experimentally and theoretically for almost a century, and this cycle of unexpected phenomena eliciting innovative responses is found throughout its history. Especially in the last ten years, progress in understanding the S_{1} state rovibrational level structure and cis-trans isomerization has been accelerated by combining the information available from both ab initio computation and spectroscopic observations. The resulting dialogue has then frequently suggested fruitful avenues for further experiments and calculations. Current challenges and recent results in understanding the cis-trans isomerization transition state region will be discussed in this context.

Energy gap states and tunneling currents in semiconducting graphene

NASA Astrophysics Data System (ADS)

Szczesniak, Dominik; Hoehn, Ross; Kais, Sabre

It has been predicted that when graphene is supported on a substrate or doped with foreign atom species, the inherent linear electronic dispersion of its pristine form can be strongly altered. Worthy of special attention is the situation when the interactions between graphene and the substrate or dopants lead to an opening of the finite electronic gap in the fermionic spectrum of this nano-material, and strongly influence its transport and optical properties. Herein, the fundamental electronic transport properties of such perturbed graphene are discussed in the framework of the complex band structure analysis, which not only accounts for the propagating but also the evanescent electronic states. Various scenarios responsible for the band gap opening and manipulation of its characteristics are considered, these considerations may entirely account for the aforementioned perturbations to the pristine graphene. It is shown, that the these perturbations are responsible for inducing gap states which allow electrons to directly tunnel between the conduction and valence bands in perturbed graphene. The resulting tunneling states are analyzed in a comprehensive manner, suggesting their great importance for the transport processes across graphene-based semiconducting nanostructures.

Cu doped diamond: Effect of charge state and defect aggregation on spin interactions in a 3d transition metal doped wide band-gap semiconductor

NASA Astrophysics Data System (ADS)

Benecha, E. M.; Lombardi, E. B.

2018-05-01

We present a first principles study of Cu in diamond using DFT+U electronic structure methods, by carefully considering the impact of co-doping, charge state, and Fermi level position on its stability, lattice location, spin states, and electronic properties. We show that the energetic stability and spin states of Cu are strongly dependent on the Fermi level position and the type of diamond co-doping, with Cu being energetically more favorable in n-type or p-type co-doped diamond compared to intrinsic diamond. Since Cu has been predicted to order magnetically in a number of other wide band-gap semiconductors, we have also evaluated this possibility for Cu doped diamond. We show that while Cu exhibits strong spin interactions at specific interatomic separations in diamond, a detailed consideration of the impact of Fermi level position and Cu aggregation precludes magnetic ordering, with Cu forming non-magnetic, antiferromagnetic, or paramagnetic clusters. These results have important implications in the understanding of the properties of transition metal dopants in diamond for device applications.

Comprehensive investigation of the excited-state dynamics of push-pull triphenylamine dyes as models for photonic applications.

PubMed

Ishow, Eléna; Clavier, Gilles; Miomandre, Fabien; Rebarz, Mateusz; Buntinx, Guy; Poizat, Olivier

2013-09-07

A series of emitting push-pull triarylamine derivatives, models of their widely used homologues in photonics and organic electronics, was investigated by steady-state and time-resolved spectroscopy. Their structural originality stems from the sole change of the electron-withdrawing substituent X (-H: 1, -CN: 2, -NO2: 3, -CHC(CN)2: 4), giving rise to efficient emission tuning from blue to red upon increasing the X electron-withdrawing character. All compounds are highly fluorescent in alkanes. The more polar compounds 2-4 undergo considerable Stokes shift and emission quenching in polar solvents. Femtosecond transient absorption data allowed us to identify the nature of the emissive state which varies as a function of the compound and surrounding polarity. A long-lived ππ* excited state with weak charge transfer character was found for 1. This excited state evolves into a long-lived ICT state with red-shifted emission for 2 in polar solvents. For 3 and 4, the ICT state is directly populated in all solvents. Long-lived and emissive in n-hexane, it relaxes in toluene to a new ICT' conformation with stronger charge transfer character and enhanced Stokes shift. In more polar THF, ethanol, and nitrile solvents, ICT relaxes to a dark excited state ICT'' with viscosity-dependent kinetics (<10 ps). The ICT'' state lifetime drops with increasing solvent polarity (150 ps for 3 in THF, 8.5 ps in butyronitrile, 1.9 ps in acetonitrile), denoting an efficient radiationless deactivation to the ground state (back charge transfer). This result reveals a very small S0-S1 energy gap at the relaxed ICT'' geometry, with a possible close-lying S0-S1 conical intersection, which suggests that the ICT → ICT'' process results from a structural change involving a large-amplitude molecular distortion. This fast structural change can account for the strong fluorescence quenching observed for 3 and 4 in polar solvents. Finally, the magnitude of intersystem crossing between the singlet and triplet excited states largely depends on the electron-deficient X unit and the solvent itself. These observations help one conclude on the prevailing role played by the electron-withdrawing groups and the surrounding polarity in the photophysical performances of triphenylamine derivatives, largely employed in numerous emissive solid-state devices.

Solid state sandwich concept: Designs, considerations and issues. [solar power satellite transmission

NASA Technical Reports Server (NTRS)

Maynard, O. E.

1980-01-01

Progress in analysis and design of solid state approaches to the solar power satellite microwave power transmission system is reviewed with special emphasis on the Sandwich concept and the issues of maintenance of low junction temperatures for amplifiers to assure acceptable lifetime. Ten specific issues or considerations are discussed and their resolution or status is presented.

Lumped mass model of a 1D metastructure for vibration suppression with no additional mass

NASA Astrophysics Data System (ADS)

Reichl, Katherine K.; Inman, Daniel J.

2017-09-01

The article examines the effectiveness of metastructures for vibration suppression from a weight standpoint. Metastructures, a metamaterial inspired concept, are structures with distributed vibration absorbers. In automotive and aerospace industries, it is critical to have low levels of vibrations while also using lightweight materials. Previous work has shown that metastructures are effective at mitigating vibrations, but do not consider the effects of mass. This work takes mass into consideration by comparing a structure with vibration absorbers to a structure of equal mass with no absorbers. These structures are modeled as one-dimensional lumped mass models, chosen for simplicity. Results compare both the steady-state and the transient responses. As a quantitative performance measure, the H2 norm, which is related to the area under the frequency response function, is calculated and compared for both the metastructure and the baseline structure. These results show that it is possible to obtain a favorable vibration response without adding additional mass to the structure. Additionally, the performance measure is utilized to optimize the geometry of the structure, determine the optimal ratio of mass in the absorber to mass of the host structure, and determine the frequencies of the absorbers. The dynamic response of this model is verified using a finite element analysis.

The Significance of Interfacial Water Structure in Soluble Salt Flotation Systems.

PubMed

Hancer, M.; Celik, M. S.; Miller, J. D.

2001-03-01

Flotation of soluble salts with dodecyl amine hydrochloride (DAH) and sodium dodecyl sulfate (SDS) collectors has demonstrated that the interfacial water structure and hydration states of soluble salt surfaces together with the precipitation tendency of the corresponding collector salts are of considerable importance in explaining their flotation behavior. In particular, the high concentration of ions in these soluble salt brines and their hydration appear to modify the bulk and interfacial structure of water as revealed by contact angle measurements and this effect is shown to be an important feature in the flotation chemistry of soluble salt minerals including alkali halide and alkali oxyanion salts. Depending on characteristic chemical features (salt type), the salt can serve either as a structure maker, in which intermolecular hydrogen bonding between water molecules is facilitated, or as a structure breaker, in which intermolecular hydrogen bonding between water molecules is disrupted. For structure making salts the brine completely wets the salt surface and no contact angle can be measured. For structure breaking salts the brine does not completely wet the salt surface and a finite contact angle is measured. In this regard it has been found that soluble salt flotation either with the cationic DAH or anionic SDS collector is possible only if the salt is a structure breaker. Copyright 2001 Academic Press.

Biomolecularmodeling and simulation: a field coming of age

PubMed Central

Schlick, Tamar; Collepardo-Guevara, Rosana; Halvorsen, Leif Arthur; Jung, Segun; Xiao, Xia

2013-01-01

We assess the progress in biomolecular modeling and simulation, focusing on structure prediction and dynamics, by presenting the field’s history, metrics for its rise in popularity, early expressed expectations, and current significant applications. The increases in computational power combined with improvements in algorithms and force fields have led to considerable success, especially in protein folding, specificity of ligand/biomolecule interactions, and interpretation of complex experimental phenomena (e.g. NMR relaxation, protein-folding kinetics and multiple conformational states) through the generation of structural hypotheses and pathway mechanisms. Although far from a general automated tool, structure prediction is notable for proteins and RNA that preceded the experiment, especially by knowledge-based approaches. Thus, despite early unrealistic expectations and the realization that computer technology alone will not quickly bridge the gap between experimental and theoretical time frames, ongoing improvements to enhance the accuracy and scope of modeling and simulation are propelling the field onto a productive trajectory to become full partner with experiment and a field on its own right. PMID:21226976

Evidence that a formyl-substituted iron porphyrin is the prosthetic group of myeloperoxidase: magnetic circular dichroism similarity of the peroxidase to Spirographis heme-reconstituted myoglobin.

PubMed Central

Sono, M; Bracete, A M; Huff, A M; Ikeda-Saito, M; Dawson, J H

1991-01-01

To probe the identity of the active site heme-type prosthetic group of myeloperoxidase, whose structure has not been established unambiguously [proposed structures are (i) a chlorin (dihydroporphyrin) or (ii) a formyl-substituted porphyrin such as present in heme a], Spirographis heme (2-formyl-4-vinyldeuteroheme IX) has been incorporated into apo-myoglobin as a possible iron porphyrin model. Comparison of parallel derivatives of these two green proteins with magnetic circular dichroism spectroscopy reveals considerable similarities between several derivatives of these proteins, including the pyridine hemochromogen, the native ferric, ferrous-oxy, and ferrous-CO forms. In contrast, the magnetic circular dichroism spectra of available iron chlorin (octaethylchlorin) model complexes in analogous ligation and oxidation states do not show any significant spectral similarities to myeloperoxidase. This finding provides important evidence in favor of a formyl-substituted porphyrin as the structure of the prosthetic group macrocycle of myeloperoxidase. PMID:1662385

Optimizing structure in nanodiamonds using in-situ strain-sensitive Bragg coherent diffraction imaging.

NASA Astrophysics Data System (ADS)

Hruszkewycz, Stephan; Cha, Wonsuk; Ulvestad, Andrew; Fuoss, Paul; Heremans, F. Joseph; Harder, Ross; Andrich, Paolo; Anderson, Christopher; Awschalom, David

The nitrogen-vacancy center in diamond has attracted considerable attention for nanoscale sensing due to unique optical and spin properties. Many of these applications require diamond nanoparticles which contain large amounts of residual strain due to the detonation or milling process used in their fabrication. Here, we present experimental, in-situ observations of changes in morphology and internal strain state of commercial nanodiamonds during high-temperature annealing using Bragg coherent diffraction imaging to reconstruct a strain-sensitive 3D image of individual sub-micron-sized crystals. We find minimal structural changes to the nanodiamonds at temperatures less than 650 C, and that at higher temperatures up to 750 C, the diamond-structured volume fraction of nanocrystals tend to shrink. The degree of internal lattice distortions within nanodiamond particles also decreases during the anneal. Our findings potentially enable the design of efficient processing of commercial nanodiamonds into viable materials suitable for device design. We acknowledge support from U.S. DOE, Office of Science, BES, MSE.

Bonding and structure in dense multi-component molecular mixtures

DOE PAGES

Meyer, Edmund R.; Ticknor, Christopher; Bethkenhagen, Mandy; ...

2015-10-30

We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH 4:NH 3:H 2O) for various compositions and temperatures (2000 K ≤ T ≤ 10000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the naturemore » of these systems engendered by variations in the concentration ratios. As a result, a basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.« less

Inherent Variability in Short-time Wind Turbine Statistics from Turbulence Structure in the Atmospheric Surface Layer

NASA Astrophysics Data System (ADS)

Lavely, Adam; Vijayakumar, Ganesh; Brasseur, James; Paterson, Eric; Kinzel, Michael

2011-11-01

Using large-eddy simulation (LES) of the neutral and moderately convective atmospheric boundary layers (NBL, MCBL), we analyze the impact of coherent turbulence structure of the atmospheric surface layer on the short-time statistics that are commonly collected from wind turbines. The incoming winds are conditionally sampled with a filtering and thresholding algorithm into high/low horizontal and vertical velocity fluctuation coherent events. The time scales of these events are ~5 - 20 blade rotations and are roughly twice as long in the MCBL as the NBL. Horizontal velocity events are associated with greater variability in rotor power, lift and blade-bending moment than vertical velocity events. The variability in the industry standard 10 minute average for rotor power, sectional lift and wind velocity had a standard deviation of ~ 5% relative to the ``infinite time'' statistics for the NBL and ~10% for the MCBL. We conclude that turbulence structure associated with atmospheric stability state contributes considerable, quantifiable, variability to wind turbine statistics. Supported by NSF and DOE.

Saltwater-barrier line in Florida : concepts, considerations, and site examples

USGS Publications Warehouse

Hughes, Jerry L.

1979-01-01

Construction of canals and enlargement of streams in Florida has been mostly to alleviate impact of floods and to drain wetlands for development. Land drainage and heavy pumpage from coastal water-table aquifers has degraded potable ground and surface water with saltwater. Control of saltwater intrusion is possible through implementation of certain hydrologic principles. State of Florida statute 373.033 provides for a saltwater-barrier line in areas of saltwater intrusion along canals. A saltwater-barrier line is defined as the allowable landward limit that a canal shall be constructed or enlarged or a stream deepened or enlarged without a salinity-control structure seaward of the saltwater-barrier line. The salinity control structure controls saltwater intrusion along a surface-water channel and assists in controlling saltwater intrusion into shallow aquifers. This report briefly reviews the fundamentals of saltwater intrusion in surface-water channels and associated coastal aquifers, describes the effects of established saltwater-barrier lines in Florida, and gives a history of the use and benefits of salinity-control structures. (Woodard-USGS).

Critical joints in large composite aircraft structure

NASA Technical Reports Server (NTRS)

Nelson, W. D.; Bunin, B. L.; Hart-Smith, L. J.

1983-01-01

A program was conducted at Douglas Aircraft Company to develop the technology for critical structural joints of composite wing structure that meets design requirements for a 1990 commercial transport aircraft. The prime objective of the program was to demonstrate the ability to reliably predict the strength of large bolted composite joints. Ancillary testing of 180 specimens generated data on strength and load-deflection characteristics which provided input to the joint analysis. Load-sharing between fasteners in multirow bolted joints was computed by the nonlinear analysis program A4EJ. This program was used to predict strengths of 20 additional large subcomponents representing strips from a wing root chordwise splice. In most cases, the predictions were accurate to within a few percent of the test results. In some cases, the observed mode of failure was different than anticipated. The highlight of the subcomponent testing was the consistent ability to achieve gross-section failure strains close to 0.005. That represents a considerable improvement over the state of the art.

"Stay cool, sell stuff cheap, and smile": Examining how reputational management of dental tourism reinforces structural oppression in Los Algodones, Mexico.

PubMed

Adams, Krystyna; Snyder, Jeremy; Crooks, Valorie A; Berry, Nicole S

2017-10-01

Los Algodones, Mexico is characteristic of other medical border towns whose proximity to the Mexico-United States border enables American and Canadian patients to take advantage of economic asymmetries on either side of the border to access desired health care. Los Algodones is unique, however, in its focus on the provision of dental care and claims by local residents that it has the highest concentration of dentists per capita in the world. In this paper, we present an analysis of interviews with employees working in Los Algodones' dental tourism industry to examine interviewees' participation in practices related to reputational management of the industry site. Drawing on our interview discussions, we argue that many of these reputational management practices reinforce structural injustices and raise concerns for structural exploitation in the industry. This analysis nuances ethical considerations for medical tourism by highlighting structural factors informing unjust practices within the industry, factors which might be relevant to other medical tourism contexts. Copyright © 2017 Elsevier Ltd. All rights reserved.

The preferred conformation of dipeptides in the context of biosynthesis

NASA Astrophysics Data System (ADS)

Bywater, Robert P.; Veryazov, Valera

2013-09-01

Globular proteins are folded polypeptide structures comprising stretches of secondary structures (helical (α- or 310 helix type), polyproline helix or β-strands) interspersed by regions of less well-ordered structure ("random coil"). Protein fold prediction is a very active field impacting inte alia on protein engineering and misfolding studies. Apart from the many studies of protein refolding from the denatured state, there has been considerable interest in studying the initial formation of peptides during biosynthesis, when there are at the outset only a few residues in the emerging polypeptide. Although there have been many studies employing quantum chemical methods of the conformation of dipeptides, these have mostly been carried out in the gas phase or simulated water. None of these conditions really apply in the interior confines of the ribosome. In the present work, we are concerned with the conformation of dipeptides in this low dielectric environment. Furthermore, only the residue types glycine and alanine have been studied by previous authors, but we extend this repertoire to include leucine and isoleucine, position isomers which have very different structural propensities.

Nanomechanics of Carbon and CxByNz Nanotubes: Via a Quantum Molecular Dynamics Method

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, M.; Cho, Kyeong Jae; Saini, Subhash (Technical Monitor)

1999-01-01

Nanomechanics of single-wall C, BN and BC$_3$ and B doped C nanotubes under axial compression and tension are investigated through a generalized tight-binding molecular dynamics (GTBMD) and {\\it ab-initio} electronic structure methods. The dynamic strength of BN, BC$_3$ and B doped C nanotubes for small axial strain are comparable to each other. The main difference is in the critical strain at which structural collapse occurs. For example, even a shallow doping with B lowers the value of critical strain for C nanotubes. The critical strain for BN nanotube is found to be more than that for the similar C nanotube. Once the structural collapse starts to occur we find that carbon nanotubes irreversibly go into plastic deformation regime via the formation of tetrahedral (four-fold coordinated) bonds at the location of sharp pinches or kinks. This finding is considerably different from the classical MD (molecular dynamics) simulation results known so far. The energetics and electronic densities of states of the collapsed structures, investigated with {\\it ab-initio) methods, will also be discussed.

Computational design of RNAs with complex energy landscapes.

PubMed

Höner zu Siederdissen, Christian; Hammer, Stefan; Abfalter, Ingrid; Hofacker, Ivo L; Flamm, Christoph; Stadler, Peter F

2013-12-01

RNA has become an integral building material in synthetic biology. Dominated by their secondary structures, which can be computed efficiently, RNA molecules are amenable not only to in vitro and in vivo selection, but also to rational, computation-based design. While the inverse folding problem of constructing an RNA sequence with a prescribed ground-state structure has received considerable attention for nearly two decades, there have been few efforts to design RNAs that can switch between distinct prescribed conformations. We introduce a user-friendly tool for designing RNA sequences that fold into multiple target structures. The underlying algorithm makes use of a combination of graph coloring and heuristic local optimization to find sequences whose energy landscapes are dominated by the prescribed conformations. A flexible interface allows the specification of a wide range of design goals. We demonstrate that bi- and tri-stable "switches" can be designed easily with moderate computational effort for the vast majority of compatible combinations of desired target structures. RNAdesign is freely available under the GPL-v3 license. Copyright © 2013 Wiley Periodicals, Inc.

32 CFR 643.83 - Consideration.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Easements § 643.83 Consideration. Although the statutes authorizing grants of rights of way or easements do... an exception to this rule, grants to States, counties, municipalities, or political subdivisions...

“Invisible” Conformers of an Antifungal Disulfide Protein Revealed by Constrained Cold and Heat Unfolding, CEST-NMR Experiments, and Molecular Dynamics Calculations

PubMed Central

Fizil, Ádám; Gáspári, Zoltán; Barna, Terézia; Marx, Florentine; Batta, Gyula

2015-01-01

Transition between conformational states in proteins is being recognized as a possible key factor of function. In support of this, hidden dynamic NMR structures were detected in several cases up to populations of a few percent. Here, we show by two- and three-state analysis of thermal unfolding, that the population of hidden states may weight 20–40 % at 298 K in a disulfide-rich protein. In addition, sensitive 15N-CEST NMR experiments identified a low populated (0.15 %) state that was in slow exchange with the folded PAF protein. Remarkably, other techniques failed to identify the rest of the NMR “dark matter”. Comparison of the temperature dependence of chemical shifts from experiments and molecular dynamics calculations suggests that hidden conformers of PAF differ in the loop and terminal regions and are most similar in the evolutionary conserved core. Our observations point to the existence of a complex conformational landscape with multiple conformational states in dynamic equilibrium, with diverse exchange rates presumably responsible for the completely hidden nature of a considerable fraction. PMID:25676351

Quantumness and the role of locality on quantum correlations

NASA Astrophysics Data System (ADS)

Bellomo, G.; Plastino, A.; Plastino, A. R.

2016-06-01

Quantum correlations in a physical system are usually studied with respect to a unique and fixed decomposition of the system into subsystems, without fully exploiting the rich structure of the state space. Here, we show several examples in which the consideration of different ways to decompose a physical system enhances the quantum resources and accounts for a more flexible definition of quantumness measures. Furthermore, we give a different perspective regarding how to reassess the fact that local operations play a key role in general quantumness measures that go beyond entanglement—as discordlike ones. We propose a family of measures to quantify the maximum quantumness of a given state. For the discord-based case, we present some analytical results for 2 ×d -dimensional states. Applying our definition to low-dimensional bipartite states, we show that different behaviors can be reported for separable and entangled states vis-à-vis those corresponding to the usual measures of quantum correlations. We show that there is a close link between our proposal and the criterion to witness quantum correlations based on the rank of the correlation matrix, proposed by Dakić, Vedral, and Brukner [Phys. Rev. Lett. 105, 190502 (2010), 10.1103/PhysRevLett.105.190502].

Nuclear ground-state masses and deformations: FRDM(2012)

DOE PAGES

Moller, P.; Sierk, A. J.; Ichikawa, T.; ...

2016-03-25

Here, we tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A=339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensivemore » and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient LL, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses.« less

International Cognition and Cancer Task Force Recommendations for Neuroimaging Methods in the Study of Cognitive Impairment in Non-CNS Cancer Patients.

PubMed

Deprez, Sabine; Kesler, Shelli R; Saykin, Andrew J; Silverman, Daniel H S; de Ruiter, Michiel B; McDonald, Brenna C

2018-03-01

Cancer- and treatment-related cognitive changes have been a focus of increasing research since the early 1980s, with meta-analyses demonstrating poorer performance in cancer patients in cognitive domains including executive functions, processing speed, and memory. To facilitate collaborative efforts, in 2011 the International Cognition and Cancer Task Force (ICCTF) published consensus recommendations for core neuropsychological tests for studies of cancer populations. Over the past decade, studies have used neuroimaging techniques, including structural and functional magnetic resonance imaging (fMRI) and positron emission tomography, to examine the underlying brain basis for cancer- and treatment-related cognitive declines. As yet, however, there have been no consensus recommendations to guide researchers new to this field or to promote the ability to combine data sets. We first discuss important methodological issues with regard to neuroimaging study design, scanner considerations, and sequence selection, focusing on concerns relevant to cancer populations. We propose a minimum recommended set of sequences, including a high-resolution T1-weighted volume and a resting state fMRI scan. Additional advanced imaging sequences are discussed for consideration when feasible, including task-based fMRI and diffusion tensor imaging. Important image data processing and analytic considerations are also reviewed. These recommendations are offered to facilitate increased use of neuroimaging in studies of cancer- and treatment-related cognitive dysfunction. They are not intended to discourage investigator-initiated efforts to develop cutting-edge techniques, which will be helpful in advancing the state of the knowledge. Use of common imaging protocols will facilitate multicenter and data-pooling initiatives, which are needed to address critical mechanistic research questions.

Optimized effective potential model for the double perovskites Sr2 - xYxVMoO6 and Sr2 - xYxVTcO6

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2011-08-01

In an attempt to explore half-metallic properties of the double perovskites Sr2 - xYxVMoO6 and Sr2 - xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g states of these compounds. All parameters of such a model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model, we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock approach, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows. (i) All ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V and Mo/Tc sites (except Sr2VMoO6). (ii) All ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no half-metallic antiferromagnetism has been found. (iii) Moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of these systems is expected to be more complex. In addition, we discuss several methodological issues related to nonuniqueness of the effective potential for the half-metallic and magnetic insulating states.

Electron Capture in Slow Collisions of Si4+ With Atomic Hydrogen

NASA Astrophysics Data System (ADS)

Joseph, D. C.; Gu, J. P.; Saha, B. C.

2009-10-01

In recent years the charge transfer involving Si4+ and H at low energies has drawn considerable attention both theoretically and experimentally due to its importance not only in astronomical environments but also in modern semiconductor industries. Accurate information regarding its molecular structures and interactions are essential to understand the low energy collision dynamics. Ab initio calculations are performed using the multireference single- and double-excitation configuration-interaction (MRD-CI) method to evaluate potential energies. State selective cross sections are calculate using fully quantum and semi-classical molecular-orbital close coupling (MOCC) methods in the adiabatic representation. Detail results will be presented in the conference.

A Polarization Reconfigurable Slot Antenna with a Novel Switchable Feeding Network

NASA Astrophysics Data System (ADS)

Xie, Peng; Wang, Guang Ming

2017-12-01

A polarization reconfigurable slot antenna is proposed in this paper. The antenna consists of a microstrip line-to-slotline transition structure, two radiation slots and a switchable feeding network. The feeding network is a gradually changed ring slot with six switching diodes on it. By controlling the diodes states, the antenna can generate y-direction polarization, z-direction polarization, left-hand circular polarization and right-hand circular polarization. Detailed design considerations of the proposed antenna, simulated and measured results are presented and discussed. Measured results agree well with simulated. The results proved that the antenna can realize polarization reconfiguration effectively at 5 GHz.

Development of the Second-Generation Oscillating Surge Wave Energy Converter with Variable Geometry

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

Tom, Nathan M; Yu, Yi-Hsiang; Thresher, Robert W

This study investigates the effect of design changes on the hydrodynamics of a novel oscillating surge wave energy converter being developed at the National Renewable Energy Laboratory. The design utilizes controllable geometry features to shed structural loads while maintaining a rated power over a greater number of sea states. The second-generation design will seek to provide a more refined control of performance because the first-generation design demonstrated performance reductions considered too large for smooth power output. Performance is evaluated using frequency domain analysis with consideration of a nonideal power-take-off system, with respect to power absorption, foundation loads, and power-take-off torque.

Variation in psychotropic drug use in nursing homes.

PubMed

Castle, N G

1998-01-01

Numerous studies of health service use reveal considerable variation in the degree of services provided. In this article the variation in psychotropic drug use in nursing homes is examined. First, a descriptive analysis of nursing homes with and without high levels of psychotropic drug use is provided. Second, an analysis of the determinants of high levels of psychotropic drug use in nursing homes is provided. Factors such as ownership, staffing levels, having special care units, case-mix intensity, competitiveness of the nursing home market, and the state Medicaid reimbursement rate structure are examined. The results of these analyses are discussed in terms of their policy issues.

Screening materials for smoke evolution

NASA Technical Reports Server (NTRS)

Hilado, C. J.; Cumming, H. J.; Machado, A. M.

1978-01-01

The density of smoke produced by burning or smoldering materials is a factor that affects the ability of occupants to escape from a burning structure and the effectiveness of firefighters. Accordingly, considerable effort is being spent on developing materials that minimize the amount of smoke without impairing their performance characteristics. In the present paper, laboratory tests on such materials are described and evaluated. It is seen that the National Bureau of Standards smoke test and the Ohio State University release-rate test are the most promising for screening materials for smoke evolution. It is shown that, for plastics, smoke obscuration is a more realistic concern than smoke toxicity.

When your cap matters: structural insights into self vs non-self recognition of 5' RNA by immunomodulatory host proteins

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

Leung, Daisy W.; Amarasinghe, Gaya K.

Cytosolic recognition of viral RNA is important for host innate immune responses. Differential recognition of self vs non-self RNA is a considerable challenge as the inability to differentiate may trigger aberrant immune responses. Recent work identified the composition of the RNA 5', including the 5' cap and its methylation state, as an important determinant of recognition by the host. Recent studies have advanced our understanding of the modified 5' RNA recognition and viral antagonism of RNA receptors. Here, we will discuss RIG-I and IFIT proteins as examples of host proteins that detect dsRNA and ssRNA, respectively.

Implementation of the Interdisciplinary Generalist Curriculum Project: considerations of structure, funding, and design.

PubMed

Wilson, M; Kahn, N; Wartman, S

2001-04-01

Implementation of the Interdisciplinary Generalist Curriculum (IGC) Project involved complex processes that reflect structural, funding, and intervention design considerations. Among structural considerations, the IGC Project benefited from a national structure above the level of the demonstration schools. Governance by committee was highly effective because it harnessed and balanced power. At the national level, governance by committee was enhanced by strong central coordination, and it had a role-modeling effect for governance at the school level. The IGC experience over the seven-year course of the project suggests that it is important to revisit the role of a national advisory committee over time and to revise that role as warranted. Funding considerations, including the importance of funding evaluation for a period of time long enough to measure intended impacts and the length and amount of funding to demonstration schools, are discussed. Prescription of the IGC intervention and the focus on years one and two of medical education are critical design considerations. The authors conclude that the IGC Project used relatively few federal dollars to demonstrate a highly prescribed intervention in a limited number of medical schools toward a clear and limited goal. IGC lessons apply to programs specifically targeting primary care education, but also to other medical school curricular innovations, and perhaps, to a larger framework of multi-site educational interventions.

Competition between protein folding and aggregation: A three-dimensional lattice-model simulation

NASA Astrophysics Data System (ADS)

Bratko, D.; Blanch, H. W.

2001-01-01

Aggregation of protein molecules resulting in the loss of biological activity and the formation of insoluble deposits represents a serious problem for the biotechnology and pharmaceutical industries and in medicine. Considerable experimental and theoretical efforts are being made in order to improve our understanding of, and ability to control, the process. In the present work, we describe a Monte Carlo study of a multichain system of coarse-grained model proteins akin to lattice models developed for simulations of protein folding. The model is designed to examine the competition between intramolecular interactions leading to the native protein structure, and intermolecular association, resulting in the formation of aggregates of misfolded chains. Interactions between the segments are described by a variation of the Go potential [N. Go and H. Abe, Biopolymers 20, 1013 (1981)] that extends the recognition between attracting types of segments to pairs on distinct chains. For the particular model we adopt, the global free energy minimum of a pair of protein molecules corresponds to a dimer of native proteins. When three or more molecules interact, clusters of misfolded chains can be more stable than aggregates of native folds. A considerable fraction of native structure, however, is preserved in these cases. Rates of conformational changes rapidly decrease with the size of the protein cluster. Within the timescale accessible to computer simulations, the folding-aggregation balance is strongly affected by kinetic considerations. Both the native form and aggregates can persist in metastable states, even if conditions such as temperature or concentration favor a transition to an alternative form. Refolding yield can be affected by the presence of an additional polymer species mimicking the function of a molecular chaperone.

Are History Textbooks More "Considerate" after 20 Years?

ERIC Educational Resources Information Center

Berkeley, Sheri; King-Sears, Margaret E.; Hott, Brittany L.; Bradley-Black, Katherine

2014-01-01

Features of eighth-grade history textbooks were examined through replication of a 20-year-old study that investigated "considerateness" of textbooks. Considerate texts provide clear, coherent information and include features that promote students' comprehension, such as explicit use of organizational structures, a range of question types…

Electronic structure and intersubband magnetoabsorption spectra of CdSe/CdS core-shell nanowires

NASA Astrophysics Data System (ADS)

Xiong, Wen

2016-10-01

The electronic structures of CdSe/CdS core-shell nanowires are calculated based on the effective-mass theory, and it is found that the hole states in CdSe/CdS core-shell nanowires are strongly mixed, which are very different from the hole states in CdSe or CdS nanowires. In addition, we find the three highest hole states at the Γ point are almost localized in the CdSe core and the energies of the hole states in CdSe/CdS core-shell nanowires can be enhanced greatly when the core radius Rc increases and the total radius R is fixed. The degenerate hole states are split by the magnetic field, and the split energies will increase when |Jh | increases from 1/2 to 7/2, while they are almost not influenced by the change of the core radius Rc. The absorption spectra of CdSe/CdS core-shell nanowires at the Γ point are also studied in the magnetic field when the temperature T is considered, and we find there are only two peaks will arise if the core radius Rc and the temperature T increase. The intensity of each optical absorption can be considerably enhanced by increasing the core radius Rc when the temperature T is fixed, it is due to the increase of their optical transition matrix element. Meanwhile, the intensity of each optical absorption can be decreased when the temperature T increases and the core radius Rc is fixed, and this is because the Fermi-Dirac distribution function of the corresponding hole states will increase as the increase of the temperature T.

Educational inequalities in self-rated health across US states and European countries.

PubMed

Präg, Patrick; Subramanian, S V

2017-07-01

The US shows a distinct health disadvantage when compared to other high-income nations. A potential lever to reduce this disadvantage is to improve the health situation of lower socioeconomic groups. Our objective is to explore how the considerable within-US variation in health inequalities compares to the health inequalities across other Western countries. Representative survey data from 44 European countries and the US federal states were obtained from the fourth wave of the European Values Study (EVS) and the 2008 wave of the Behavioral Risk Factor Surveillance System. Using binary logistic regression, we analyze different forms of educational inequalities in self-rated health (SRH), adjusted for age and sex. The extent of educational inequalities in SRH varies considerably over European countries and US states; with US states in general showing greater inequality, however, differences between US states and European countries are less clear than commonly assumed. The US has considerable differences in educational inequalities in SRH across geographic locations. To understand the reasons for the US health disadvantage, comparative research has to take into account the vast variation in health inequalities within the US.

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function.

PubMed

Levashov, V A

2017-11-14

We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress auto-correlation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime, the vibrational contribution to viscosity extends over the times that are much larger than the Einstein's vibrational period and much larger than the times that it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2017-11-01

We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress auto-correlation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime, the vibrational contribution to viscosity extends over the times that are much larger than the Einstein's vibrational period and much larger than the times that it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

43 CFR 32.9 - Consideration and criteria for awarding grants.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 43 Public Lands: Interior 1 2014-10-01 2014-10-01 false Consideration and criteria for awarding grants. 32.9 Section 32.9 Public Lands: Interior Office of the Secretary of the Interior GRANTS TO STATES FOR ESTABLISHING YOUNG ADULT CONSERVATION CORPS (YACC) PROGRAM § 32.9 Consideration and criteria for...

43 CFR 32.9 - Consideration and criteria for awarding grants.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Consideration and criteria for awarding grants. 32.9 Section 32.9 Public Lands: Interior Office of the Secretary of the Interior GRANTS TO STATES FOR ESTABLISHING YOUNG ADULT CONSERVATION CORPS (YACC) PROGRAM § 32.9 Consideration and criteria for...

10 CFR 1015.306 - Consideration of tax consequences to the Government.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Consideration of tax consequences to the Government. 1015... UNITED STATES Standards for the Compromise of Claims § 1015.306 Consideration of tax consequences to the Government. In negotiating a compromise, DOE will consider the tax consequences to the Government. In...

22 CFR 193.4 - Consideration and denial of claims: Notification of determinations.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Consideration and denial of claims: Notification of determinations. 193.4 Section 193.4 Foreign Relations DEPARTMENT OF STATE HOSTAGE RELIEF BENEFITS FOR HOSTAGES IN IRAQ, KUWAIT, OR LEBANON § 193.4 Consideration and denial of claims: Notification...

Sorption of chromium with struvite during phosphorus recovery.

PubMed

Rouff, Ashaki A

2012-11-20

Struvite (MgNH(4)PO(4)·6H(2)O; MAP) precipitation is a viable means of phosphorus (P) recovery from animal and human wastes. The behavior of metal contaminants such as chromium (Cr) during struvite precipitation, however, requires consideration. Here the influence of both Cr concentration and oxidation state on sorption is assessed. The Cr content of struvite precipitated in the presence of 1-100 μM Cr as Cr(III) (22.3-3030.1 mg/kg) was higher than that of solids from Cr(VI) (4.5-5.1 mg/kg) solutions. For 1-20 μM Cr(III) solids, scanning electron microscopy (SEM) revealed etch pit formation on struvite crystal surfaces, indicative of a surface interaction. The formation of an adsorbate was confirmed by X-ray absorption fine structure spectroscopy (XAFS). At initial concentrations ≥20 μM Cr(III), XAFS confirmed the formation of a Cr(OH)(3)·nH(2)O(am) precipitate. Fourier transform infrared (FT-IR) spectroscopy revealed that both Cr(III) and Cr(VI) sorption resulted in distortion of the PO(4)(3-) tetrahedra in the mineral structure. This, combined with SEM results revealed that even at low sorbed concentrations, the Cr impurity can affect the mineral surface and structure. Thus, the initial Cr concentration and oxidation state in wastes targeted for P recovery will dictate the final Cr content, the mechanism of sorption, and impact on the struvite structure.

Constraint algebra in Smolin's G →0 limit of 4D Euclidean gravity

NASA Astrophysics Data System (ADS)

Varadarajan, Madhavan

2018-05-01

Smolin's generally covariant GNewton→0 limit of 4d Euclidean gravity is a useful toy model for the study of the constraint algebra in loop quantum gravity (LQG). In particular, the commutator between its Hamiltonian constraints has a metric dependent structure function. While a prior LQG-like construction of nontrivial anomaly free constraint commutators for the model exists, that work suffers from two defects. First, Smolin's remarks on the inability of the quantum dynamics to generate propagation effects apply. Second, the construction only yields the action of a single Hamiltonian constraint together with the action of its commutator through a continuum limit of corresponding discrete approximants; the continuum limit of a product of two or more constraints does not exist. Here, we incorporate changes in the quantum dynamics through structural modifications in the choice of discrete approximants to the quantum Hamiltonian constraint. The new structure is motivated by that responsible for propagation in an LQG-like quantization of paramatrized field theory and significantly alters the space of physical states. We study the off shell constraint algebra of the model in the context of these structural changes and show that the continuum limit action of multiple products of Hamiltonian constraints is (a) supported on an appropriate domain of states, (b) yields anomaly free commutators between pairs of Hamiltonian constraints, and (c) is diffeomorphism covariant. Many of our considerations seem robust enough to be applied to the setting of 4d Euclidean gravity.

Atoll-scale patterns in coral reef community structure: Human signatures on Ulithi Atoll, Micronesia.

PubMed

Crane, Nicole L; Nelson, Peter; Abelson, Avigdor; Precoda, Kristin; Rulmal, John; Bernardi, Giacomo; Paddack, Michelle

2017-01-01

The dynamic relationship between reefs and the people who utilize them at a subsistence level is poorly understood. This paper characterizes atoll-scale patterns in shallow coral reef habitat and fish community structure, and correlates these with environmental characteristics and anthropogenic factors, critical to conservation efforts for the reefs and the people who depend on them. Hierarchical clustering analyses by site for benthic composition and fish community resulted in the same 3 major clusters: cluster 1-oceanic (close proximity to deep water) and uninhabited (low human impact); cluster 2-oceanic and inhabited (high human impact); and cluster 3-lagoonal (facing the inside of the lagoon) and inhabited (highest human impact). Distance from village, reef exposure to deep water and human population size had the greatest effect in predicting the fish and benthic community structure. Our study demonstrates a strong association between benthic and fish community structure and human use across the Ulithi Atoll (Yap State, Federated States of Micronesia) and confirms a pattern observed by local people that an 'opportunistic' scleractinian coral (Montipora sp.) is associated with more highly impacted reefs. Our findings suggest that small human populations (subsistence fishing) can nevertheless have considerable ecological impacts on reefs due, in part, to changes in fishing practices rather than overfishing per se, as well as larger global trends. Findings from this work can assist in building local capacity to manage reef resources across an atoll-wide scale, and illustrates the importance of anthropogenic impact even in small communities.

Effect of oxygen deficiency on electronic properties and local structure of amorphous tantalum oxide thin films

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

Denny, Yus Rama; Firmansyah, Teguh; Oh, Suhk Kun

2016-10-15

Highlights: • The effect of oxygen flow rate on electronic properties and local structure of tantalum oxide thin films was studied. • The oxygen deficiency induced the nonstoichiometric state a-TaOx. • A small peak at 1.97 eV above the valence band side appeared on nonstoichiometric Ta{sub 2}O{sub 5} thin films. • The oxygen flow rate can change the local electronic structure of tantalum oxide thin films. - Abstract: The dependence of electronic properties and local structure of tantalum oxide thin film on oxygen deficiency have been investigated by means of X-ray photoelectron spectroscopy (XPS), Reflection Electron Energy Loss Spectroscopy (REELS),more » and X-ray absorption spectroscopy (XAS). The XPS results showed that the oxygen flow rate change results in the appearance of features in the Ta 4f at the binding energies of 23.2 eV, 24.4 eV, 25.8, and 27.3 eV whose peaks are attributed to Ta{sup 1+}, Ta{sup 2+}, Ta{sup 3+}/Ta{sup 4+}, and Ta{sup 5+}, respectively. The presence of nonstoichiometric state from tantalum oxide (TaOx) thin films could be generated by the oxygen vacancies. In addition, XAS spectra manifested both the increase of coordination number of the first Ta-O shell and a considerable reduction of the Ta-O bond distance with the decrease of oxygen deficiency.« less

Altered Resting Brain Function and Structure in Professional Badminton Players

PubMed Central

Di, Xin; Zhu, Senhua; Wang, Pin; Ye, Zhuoer; Zhou, Ke; Zhuo, Yan

2012-01-01

Abstract Neuroimaging studies of professional athletic or musical training have demonstrated considerable practice-dependent plasticity in various brain structures, which may reflect distinct training demands. In the present study, structural and functional brain alterations were examined in professional badminton players and compared with healthy controls using magnetic resonance imaging (MRI) and resting-state functional MRI. Gray matter concentration (GMC) was assessed using voxel-based morphometry (VBM), and resting-brain functions were measured by amplitude of low-frequency fluctuation (ALFF) and seed-based functional connectivity. Results showed that the athlete group had greater GMC and ALFF in the right and medial cerebellar regions, respectively. The athlete group also demonstrated smaller ALFF in the left superior parietal lobule and altered functional connectivity between the left superior parietal and frontal regions. These findings indicate that badminton expertise is associated with not only plastic structural changes in terms of enlarged gray matter density in the cerebellum, but also functional alterations in fronto-parietal connectivity. Such structural and functional alterations may reflect specific experiences of badminton training and practice, including high-capacity visuo-spatial processing and hand-eye coordination in addition to refined motor skills. PMID:22840241

Masonry Infilling Effect On Seismic Vulnerability and Performance Level of High Ductility RC Frames

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

Ghalehnovi, M.; Shahraki, H.

2008-07-08

In last years researchers preferred behavior-based design of structure to force-based one for designing and construction of the earthquake-resistance structures, this method is named performance based designing. The main goal of this method is designing of structure members for a certain performance or behavior. On the other hand in most of buildings, load bearing frames are infilled with masonry materials which leads to considerable changes in mechanical properties of frames. But usually infilling wall's effect has been ignored in nonlinear analysis of structures because of complication of the problem and lack of simple logical solution. As a result lateral stiffness,more » strength, ductility and performance of the structure will be computed with less accuracy. In this paper by use of Smooth hysteretic model for masonry infillings, some high ductile RC frames (4, 8 stories including 1, 2 and 3 spans) designed according to Iranian code are considered. They have been analyzed by nonlinear dynamic method in two states, with and without infilling. Then their performance has been determined with criteria of ATC 40 and compared with recommended performance in Iranian seismic code (standard No. 2800)« less

The structure of internal stresses in the uncompacted ice cover

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

Sukhorukov, K.K.

1995-12-31

Interactions between engineering structures and sea ice cover are associated with an inhomogeneous space/time field of internal stresses. Field measurements (e.g., Coon, 1989; Tucker, 1992) have revealed considerable local stresses depending on the regional stress field and ice structure. These stresses appear in different time and space scales and depend on rheologic properties of the ice. To estimate properly the stressed state a knowledge of a connection between internal stress components in various regions of the ice cover is necessary. To develop reliable algorithms for estimates of ice action on engineering structures new experimental data are required to take intomore » account both microscale (comparable with local ice inhomogeneities) and small-scale (kilometers) inhomogeneities of the ice cover. Studies of compacted ice (concentration N is nearly 1) are mostly important. This paper deals with the small-scale spatial distribution of internal stresses in the interaction zone between the ice covers of various concentrations and icebergs. The experimental conditions model a situation of the interaction between a wide structure and the ice cover. Field data on a drifting ice were collected during the Russian-US experiment in Antarctica WEDDELL-I in 1992.« less

Medical Image Fusion Based on Feature Extraction and Sparse Representation

PubMed Central

Wei, Gao; Zongxi, Song

2017-01-01

As a novel multiscale geometric analysis tool, sparse representation has shown many advantages over the conventional image representation methods. However, the standard sparse representation does not take intrinsic structure and its time complexity into consideration. In this paper, a new fusion mechanism for multimodal medical images based on sparse representation and decision map is proposed to deal with these problems simultaneously. Three decision maps are designed including structure information map (SM) and energy information map (EM) as well as structure and energy map (SEM) to make the results reserve more energy and edge information. SM contains the local structure feature captured by the Laplacian of a Gaussian (LOG) and EM contains the energy and energy distribution feature detected by the mean square deviation. The decision map is added to the normal sparse representation based method to improve the speed of the algorithm. Proposed approach also improves the quality of the fused results by enhancing the contrast and reserving more structure and energy information from the source images. The experiment results of 36 groups of CT/MR, MR-T1/MR-T2, and CT/PET images demonstrate that the method based on SR and SEM outperforms five state-of-the-art methods. PMID:28321246

The pedagogical potential of drawing and writing in a primary science multimodal unit

NASA Astrophysics Data System (ADS)

Wilson, Rachel E.; Bradbury, Leslie U.

2016-11-01

In consideration of the potential of drawing and writing as assessment and learning tools, we explored how early primary students used these modes to communicate their science understandings. The context for this study was a curricular unit that incorporated multiple modes of representation in both the presentation of information and production of student understanding with a focus on the structure and function of carnivorous plants (CPs). Two science teacher educators and two first-grade teachers in the United States co-planned and co-taught a multimodal science unit on CP structure and function that included multiple representations of Venus flytraps (VFTs): physical specimens, photographs, videos, text, and discussions. Pre- and post-assessment student drawings and writings were statistically compared to note significant changes, and pre- and post-assessment writings were qualitatively analysed to note themes in student ideas. Results indicate that students increased their knowledge of VFT structure and function and synthesised information from multiple modes. While students included more structures of the VFT in their drawings, they were better able to describe the functions of structures in their writings. These results suggest the benefits for student learning and assessment of having early primary students represent their science understandings in multiple modes.

Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations

PubMed Central

Seeliger, Daniel; de Groot, Bert L.

2010-01-01

Biological function of proteins is frequently associated with the formation of complexes with small-molecule ligands. Experimental structure determination of such complexes at atomic resolution, however, can be time-consuming and costly. Computational methods for structure prediction of protein/ligand complexes, particularly docking, are as yet restricted by their limited consideration of receptor flexibility, rendering them not applicable for predicting protein/ligand complexes if large conformational changes of the receptor upon ligand binding are involved. Accurate receptor models in the ligand-bound state (holo structures), however, are a prerequisite for successful structure-based drug design. Hence, if only an unbound (apo) structure is available distinct from the ligand-bound conformation, structure-based drug design is severely limited. We present a method to predict the structure of protein/ligand complexes based solely on the apo structure, the ligand and the radius of gyration of the holo structure. The method is applied to ten cases in which proteins undergo structural rearrangements of up to 7.1 Å backbone RMSD upon ligand binding. In all cases, receptor models within 1.6 Å backbone RMSD to the target were predicted and close-to-native ligand binding poses were obtained for 8 of 10 cases in the top-ranked complex models. A protocol is presented that is expected to enable structure modeling of protein/ligand complexes and structure-based drug design for cases where crystal structures of ligand-bound conformations are not available. PMID:20066034

Tip-of-the-tongue phenomena: an introductory phenomenological analysis.

PubMed

Brown, S R

2000-12-01

The issue of meaningful yet unexpressed background-to language and to our experiences of the body-is one whose exploration is still in its infancy. There are various aspects of "invisible," implicit, or background experiences which have been investigated from the viewpoints of phenomenology, cognitive psychology, and linguistics. I will argue that James's concept of the phenomenon of fringes, as explicated by Gurwitsch, provides a structural framework from which to investigate and better understand ideas and concepts that are indeterminate, particularly those experienced in the sense of being sought-after. Johnson's conception of the image-schematic gestalt (ISG) provides an approach to bridging the descriptive gap between phenomenology and cognitive psychology. Starting from an analysis of the fringes, I will turn to a consideration of the tip-of-tongue (TOT) state, as a kind of feeling-of-knowing (FOK) state, from a variety of approaches, focusing mainly on cognitive psychology and phenomenology. I will then integrate a phenomenological analysis of these experiences, from the James/Gurwitsch structural viewpoint, with a cognitive/phenomenological analysis in terms of ISGs, and further integrate that with a cognitive/functional analysis of the relation between consciousness and retrieval, employing Anderson et al's theory of inhibitory mechanisms in cognition. This synthesis of these viewpoints will be employed to explore the thesis that the TOT state and similar experiences may relate to the gestalt nature of schemas, and that figure/ground and other contrast-enhancing structures may be both explanatory and descriptive characterizations of the field of consciousness. Copyright 2000 Academic Press.

Forgotten but not gone: an examination of fit between leader consideration and initiating structure needed and received.

PubMed

Lambert, Lisa Schurer; Tepper, Bennett J; Carr, Jon C; Holt, Daniel T; Barelka, Alex J

2012-09-01

We examined the effects of fit between leader consideration and initiating structure needed and received on employees' work-related attitudes (i.e., trust in the supervisor, job satisfaction, and affective commitment to the organization). Consistent with predictions that derive from the person-environment fit research tradition, results from Study 1 suggested that deficient amounts of both leadership behaviors were associated with unfavorable attitudinal outcomes. However, while excess levels of consideration were associated with favorable attitudinal outcomes, excess levels of initiating structure were associated with unfavorable attitudes, and for both forms of leadership, higher levels of absolute fit were associated with more favorable outcomes. Results from Study 2 suggested that attitudes generated by the fit between leadership needed and received influence employees' organizational citizenship behavior as reported by their supervisors. The relationship between consideration needed and received and subordinates' organizational citizenship behavior relating to individuals (OCBI) and organizational citizenship behavior relating to the organization itself (OCBO) was partially mediated by employees' trust in the supervisor, while the relationship between initiating structure needed and received and OCBI was fully mediated by trust in the supervisor, and for OCBO was partially mediated.

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

Patients' rights to care under Clinton's Health Security Act: the structure of reform.

PubMed Central

Mariner, W K

1994-01-01

Like most reform proposals, President Clinton's proposed Health Security Act offers universal access to care but does not significantly alter the nature of patients' legal rights to services. The act would create a system of delegated federal regulation in which the states would act like federal administrative agencies to carry out reform. To achieve uniform, universal coverage, the act would establish a form of mandatory health insurance, with federal law controlling the minimum services to which everyone would be entitled. Because there is no constitutionally protected right to health care and no independent constitutional standard for judging what insurance benefits are appropriate, the federal government would retain considerable freedom to decide what services would and would not be covered. If specific benefits are necessary for patients, they will have to be stated in the legislation that produces reform. PMID:8059899

Effects of Packed Structure and Operation Conditions on Liquid Flow Behavior in Blast Furnace Hearth

NASA Astrophysics Data System (ADS)

Zuo, Haibin; Hong, Jun; Zhang, Jianliang; Zheng, Jin

The circulating flow of molten iron is an important reason that results in the erosion of blast furnace hearth. In order to prolong the campaign life of blast furnace, it is necessary to analysis the flow state of molten iron. The three-dimensional mathematical model at steady state which takes the standard k-e and porous zone model into consideration is applied to simulate the flow field under different conditions. The results showed that floating of the deadman did strengthen molten iron circulating flow. Increasing the deadman diameter will increase the erosion of hearth and bottom. Deepen the depth of the taphole and reduce the taphole diameter can reduce the circulating flow. Effect of the taphole angle from 10° to 15° is not significant. The results can be used to provide guidance for protecting the blast furnace hearth.

Superconducting Strings in High Density QCD

NASA Astrophysics Data System (ADS)

Buckley, Kirk B. W.

2003-02-01

Recently it has been argued that the ground state of high density QCD is likely to be a combination of the CFL-phase along with condensation of the K0 field. This state spontaneously breaks a global U(1)Y symmetry, therefore one would expect the formation of U(1)Y global strings. We discuss the core structure of these strings and demonstrate that under some conditions the global U(1)Y symmetry may not be restored inside the string. Instead, K+ condensation occurs inside the core of the string if a relevant parameter \\cos θ {K0 } ≡ {{m{K0 }2 } {/ {{m{K0 }2 } {μ eff2 }}} ; . } {μ eff2 }} is larger than some critical value θK° ≥ θcrit. If this phenomenon happens, the U(1)Y strings become superconducting and may considerably influence the magnetic properties of dense quark matter, in particular in neutron stars.

Rate theories and puzzles of hemeprotein kinetics.

PubMed

Frauenfelder, H; Wolynes, P G

1985-07-26

The binding of dioxygen and carbon monoxide to heme proteins such as myoglobin and hemoglobin has been studied with flash photolysis. At temperatures below 200 K, binding occurs from within the heme pocket and, contrary to expectation, with nearly equal rates for both ligands. This observation has led to a reexamination of the theory of the association reaction taking into account friction, protein structure, and the nature of electronic transitions. The rate coefficients for the limiting cases of large and small friction are found with simple arguments that use characteristic lengths and times. The arguments indicate how transition state theory as well as calculations based on nonadiabatic perturbation theory, which is called the Golden Rule, may fail. For ligand-binding reactions the data suggest the existence of intermediate states not directly observed so far. The general considerations may also apply to other biomolecular processes such as electron transport.

Nonsymmorphic symmetry-protected topological modes in plasmonic nanoribbon lattices

NASA Astrophysics Data System (ADS)

Zhang, Yong-Liang; Wu, Raymond P. H.; Kumar, Anshuman; Si, Tieyan; Fung, Kin Hung

2018-04-01

Using a dynamic eigenresponse theory, we study the topological edge plasmon modes in dispersive plasmonic lattices constructed by unit cells of multiple nanoribbons. In dipole approximation, the bulk-edge correspondence in the lattices made of dimerized unit cell and one of its square-root daughter with nonsymmorphic symmetry are demonstrated. Calculations with consideration of dynamic long-range effects and retardation are compared to those given by nearest-neighbor approximations. It is shown that nonsymmorphic symmetry opens up two symmetric gaps where versatile topological edge plasmon modes are found. Unprecedented spectral shifts of the edge states with respect to the zero modes due to long-range coupling are found. The proposed ribbon structure is favorable to electrical gating and thus could serve as an on-chip platform for electrically controllable subwavelength edge states at optical wavelengths. Our eigenresponse approach provides a powerful tool for the radiative topological mode analysis in strongly coupled plasmonic lattices.

Fundamental tribological properties of ceramics

NASA Technical Reports Server (NTRS)

Buckley, D. H.; Miyoshi, K.

1985-01-01

When a ceramic is brought into contact with itself, another ceramic, or a metal, strong bond forces can develop between the materials. Adhesion between a ceramic and itself or another solid are discussed from a theoretical consideration of the nature of the surfaces and experimentally by relating bond forces to the interface resulting from solid state contact. Elastic, plastic, and fracture behavior of ceramics in solid-state contact are discussed as they relate to friction and wear. The contact load necessary to initiate fracture in ceramics is shown to be appreciably reduced with tangential motion. Both friction and wear of ceramics are anisotropic and relate to crystal structure as with metals. Both free energy of oxide formation and the d valence bond character of metals are related to the friction and wear characteristics for metals in contact with ceramics. Lubrication is found to increase the critical load necessary to initiate fracture of ceramics with sliding or rubbing contact.

Three essays on energy and economic growth

NASA Astrophysics Data System (ADS)

Peach, Nathanael David

2011-12-01

This dissertation explores the relationship between energy and economic growth. Chapter Two, Three, and Four examine the interaction of energy-related measures and economic outcomes by applying different methodologies across various spatial dimensions. Chapter Two shows that increases in energy consumption are necessary for increases in state level economic growth to occur. Chapter Three estimates a simultaneous supply and demand energy market at the state level. This system allows for estimates of structural elasticities to be obtained. Findings indicate that energy supply is considerably more elastic than energy demand. Energy demand is found to be determined by responses to short run shocks rather than long run processes. Chapter Four estimates the impact of changes in various elements of governance and institutional quality impact genuine investment within an economy. Increases in democracy are predicted to decrease genuine investment in energy-rich nations. The dissertation concludes with Chapter Five.

Scandium induced structural transformation and B′:B″ cationic ordering in Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} multiferroic ceramics

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

Mallesham, B.; Ranjith, R., E-mail: ranjith@iith.ac.in; Manivelraja, M.

2014-07-21

The current study explores non-magnetic Sc{sup 3+} induced structural transformation, evolution of local B-site cation ordering and associated effect on ferroelectric phase transition temperature T{sub max} (temperature corresponding to dielectric maxima) on increasing the atom percent of Sc substitution in [Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} (PFN)] ceramics. In this regard, the phase pure Pb[(Fe{sub 0.5−x}Sc{sub x})Nb{sub 0.5}]O{sub 3} ceramics with x varying from 0 to 0.5 were synthesized through solid state reaction route. The detailed structural analysis through Rietveld refinement confirms the room temperature transformation from a monoclinic Cm to rhombohedral R3m structure at x = 0.3 mol. % of Sc. Absorption spectra studies showmore » that there is a considerable increment in the bandgap at higher scandium content. Most interestingly, the T{sub max} exhibited an increment for lower scandium contents (x = 0.1 to 0.25) followed by a drop in T{sub max} (x = 0.3 to 0.5). Such anomalous behavior in T{sub max} is expected to arise due to the onset of B′, B″ local cation ordering beyond Sc content x = 0.25. The B-site cation ordering at and beyond x = 0.3 was also confirmed by the evolution of cation order induced Pb-O coupled vibrational mode in Raman scattering studies. In addition, the Mössbauer spectra of PFN (x = 0) and Pb(Fe{sub 0.4}Sc{sub 0.1}Nb{sub 0.5})O{sub 3} (x = 0.1) are reported to verify the spin state and oxidation state of iron. The lattice distortion due to the radius ratio difference between a Sc{sup 3+} cation and Fe{sup 3+} cation in low spin state is responsible for the structural transformation, which in turn facilitates a B′:B″ cation ordering.« less

Duality constructions from quantum state manifolds

NASA Astrophysics Data System (ADS)

Kriel, J. N.; van Zyl, H. J. R.; Scholtz, F. G.

2015-11-01

The formalism of quantum state space geometry on manifolds of generalised coherent states is proposed as a natural setting for the construction of geometric dual descriptions of non-relativistic quantum systems. These state manifolds are equipped with natural Riemannian and symplectic structures derived from the Hilbert space inner product. This approach allows for the systematic construction of geometries which reflect the dynamical symmetries of the quantum system under consideration. We analyse here in detail the two dimensional case and demonstrate how existing results in the AdS 2 /CF T 1 context can be understood within this framework. We show how the radial/bulk coordinate emerges as an energy scale associated with a regularisation procedure and find that, under quite general conditions, these state manifolds are asymptotically anti-de Sitter solutions of a class of classical dilaton gravity models. For the model of conformal quantum mechanics proposed by de Alfaro et al. [1] the corresponding state manifold is seen to be exactly AdS 2 with a scalar curvature determined by the representation of the symmetry algebra. It is also shown that the dilaton field itself is given by the quantum mechanical expectation values of the dynamical symmetry generators and as a result exhibits dynamics equivalent to that of a conformal mechanical system.

Societal Unity of Effort, a Fork in the Road to Development or Disaster -- Considerations for State Building

DTIC Science & Technology

2006-05-25

This places it somewhere between the Structuralist and Dependency schools. International Political Economy theory balances between the Marxist and...does not portend to provide that explanation, but rather seeks to provide considerations for study in developmental theory and for United States...of globalization. Historic and contemporary developmental theories are insufficient in that they fail to account for societal characteristics in

Thermomechanical Response of Shape Memory Alloy Hybrid Composites. Degree awarded by Virginia Polytechnic Inst. and State Univ., Blackburg, Virginia, Nov. 2000.

NASA Technical Reports Server (NTRS)

Turner, Travis L.

2001-01-01

This study examines the use of embedded shape memory alloy (SMA) actuators for adaptive control of the thermomechanical response of composite structures. A nonlinear thermomechanical model is presented for analyzing shape memory alloy hybrid composite (SMAHC) structures exposed to steady-state thermal and dynamic mechanical loads. Also presented are (1) fabrication procedures for SMAHC specimens, (2) characterization of the constituent materials for model quantification, (3) development of the test apparatus for conducting static and dynamic experiments on specimens with and without SMA, (4) discussion of the experimental results, and (5) validation of the analytical and numerical tools developed in the study. Excellent agreement is achieved between the predicted and measured SAMHC responses including thermal buckling, thermal post-buckling and dynamic response due to inertial loading. The validated model and thermomechanical analysis tools are used to demonstrate a variety of static and dynamic response behaviors including control of static (thermal buckling and post-buckling) and dynamic responses (vibration, sonic fatigue, and acoustic transmission). and SMAHC design considerations for these applications. SMAHCs are shown to have significant advantages over conventional response abatement approaches for vibration, sonic fatigue, and noise control.

Barking and mobbing.

PubMed

Lord, Kathryn; Feinstein, Mark; Coppinger, Raymond

2009-07-01

Barking is most often associated with the domestic dog Canis familiaris, but it is a common mammalian and avian vocalization. Like any vocalization, the acoustic character of the bark is likely to be a product of adaptation as well as an expression of the signaler's internal motivational state. While most authors recognize that the bark is a distinct signal type, no consistent description of its acoustic definition or function is apparent. The bark exhibits considerable variability in its acoustic form and occurs in a wide range of behavioral contexts, particularly in dogs. This has led some authors to suggest that dog barking might be a form of referential signaling, or an adaptation for heightened capability to communicate with humans. In this paper we propose a general 'canonical' acoustic description of the bark. Surveying relevant literature on dogs, wild canids, other mammals and birds, we explore an alternative functional hypothesis, first suggested by [Morton, E.S., 1977. On the occurrence and significance of motivation-structural rules in some bird and mammal sounds. Am. Nat. 111, 855-869] and consistent with his motivational-structural rules theory: that barking in many animals, including the domestic dog, is associated with mobbing behavior and the motivational states that accompany mobbing.

Transfer path analysis: Current practice, trade-offs and consideration of damping

NASA Astrophysics Data System (ADS)

Oktav, Akın; Yılmaz, Çetin; Anlaş, Günay

2017-02-01

Current practice of experimental transfer path analysis is discussed in the context of trade-offs between accuracy and time cost. An overview of methods, which propose solutions for structure borne noise, is given, where assumptions, drawbacks and advantages of methods are stated theoretically. Applicability of methods is also investigated, where an engine induced structure borne noise of an automobile is taken as a reference problem. Depending on this particular problem, sources of measurement errors, processing operations that affect results and physical obstacles faced in the application are analysed. While an operational measurement is common in all stated methods, when it comes to removal of source, or the need for an external excitation, discrepancies are present. Depending on the chosen method, promised outcomes like independent characterisation of the source, or getting information about mounts also differ. Although many aspects of the problem are reported in the literature, damping and its effects are not considered. Damping effect is embedded in the measured complex frequency response functions, and it is needed to be analysed in the post processing step. Effects of damping, reasons and methods to analyse them are discussed in detail. In this regard, a new procedure, which increases the accuracy of results, is also proposed.

Structural Polymer-Based Carbon Nanotube Composite Fibers: Understanding the Processing–Structure–Performance Relationship

PubMed Central

Song, Kenan; Zhang, Yiying; Meng, Jiangsha; Green, Emily C.; Tajaddod, Navid; Li, Heng; Minus, Marilyn L.

2013-01-01

Among the many potential applications of carbon nanotubes (CNT), its usage to strengthen polymers has been paid considerable attention due to the exceptional stiffness, excellent strength, and the low density of CNT. This has provided numerous opportunities for the invention of new material systems for applications requiring high strength and high modulus. Precise control over processing factors, including preserving intact CNT structure, uniform dispersion of CNT within the polymer matrix, effective filler–matrix interfacial interactions, and alignment/orientation of polymer chains/CNT, contribute to the composite fibers’ superior properties. For this reason, fabrication methods play an important role in determining the composite fibers’ microstructure and ultimate mechanical behavior. The current state-of-the-art polymer/CNT high-performance composite fibers, especially in regards to processing–structure–performance, are reviewed in this contribution. Future needs for material by design approaches for processing these nano-composite systems are also discussed. PMID:28809290

Hollow Few-Layer Graphene-Based Structures from Parafilm Waste for Flexible Transparent Supercapacitors and Oil Spill Cleanup.

PubMed

Nguyen, Duc Dung; Hsieh, Ping-Yen; Tsai, Meng-Ting; Lee, Chi-Young; Tai, Nyan-Hwa; To, Bao Dong; Vu, Duc Tu; Hsu, Chia Chen

2017-11-22

We report a versatile strategy to exploit parafilm waste as a carbon precursor for fabrication of freestanding, hollow few-layer graphene fiber mesh (HFGM) structures without use of any gaseous carriers/promoters via an annealing route. The freestanding HFGMs possess good mechanical flexibility, tailorable transparency, and high electrical conductivity, consequently qualifying them as promising electrochemical electrodes. Because of the hollow spaces, electrolyte ions can easily access into and contact with interior surfaces of the graphene fibers, accordingly increasing electrode/electrolyte interfacial area. As expected, solid-state supercapacitors based on the HFGMs exhibit a considerable enhancement in specific capacitance (20-30 fold) as compared to those employing chemical vapor deposition compact graphene films. Moreover, the parafilm waste is found to be beneficial for one-step fabrication of nanocarbon/few-layer graphene composite meshes with superior electrochemical performance, outstanding superhydrophobic property, good self-cleaning ability, and great promise for oil spill cleanup.

A fitting empirical potential for NiTi alloy and its application

NASA Astrophysics Data System (ADS)

Ren, Guowu; Tang, Tiegang; Sehitoglu, Huseyin

Due to its superelastic behavior, NiTi shape memory alloy receives considerable attentions over a wide range of industrial and commercial applications. Limited to its complex structural transformation and multiple variants, semiempirical potentials for performing large-scale molecular dynamics simulations to investigate the atomistic mechanical process, are very few. In this work, we construct a new interatomic potential for the NiTi alloy by fitting to experimental or ab initio data. The fitting potential correctly predicts the lattice parameter, structural stability, equation of state for cubic B2(austenite) and monoclinic B19'(martensite) phases. In particular the elastic properties(three elastic constants for B2 and thirteen ones for B19') are in satisfactory agreement with the experiments or ab initio calculations. Furthermore, we apply this potential to conduct the molecular dynamics simulations of the mechanical behavior for NiTi alloy and the results capture its reversible transformation.

Substrate thermal conductivity controls the ability to manufacture microstructures via laser-induced direct write

DOE PAGES

Tomko, John A.; Olson, David H.; Braun, Jeffrey L.; ...

2018-01-30

In controlling the thermal properties of the surrounding environment, we provide insight into the underlying mechanisms driving the widely used laser direct write method for additive manufacturing. In this study, we find that the onset of silver nitrate reduction for the formation of direct write structures directly corresponds to the calculated steady-state temperature rises associated with both continuous wave and high-repetition rate, ultrafast pulsed laser systems. Furthermore, varying the geometry of the heat affected zone, which is controllable based on in-plane thermal diffusion in the substrate, and laser power, allows for control of the written geometries without any prior substratemore » preparation. In conclusion, these findings allow for the advance of rapid manufacturing of micro- and nanoscale structures with minimal material constraints through consideration of the laser-controllable thermal transport in ionic liquid/substrate media.« less

Numerical Experimentation with Maximum Likelihood Identification in Static Distributed Systems

NASA Technical Reports Server (NTRS)

Scheid, R. E., Jr.; Rodriguez, G.

1985-01-01

Many important issues in the control of large space structures are intimately related to the fundamental problem of parameter identification. One might also ask how well this identification process can be carried out in the presence of noisy data since no sensor system is perfect. With these considerations in mind the algorithms herein are designed to treat both the case of uncertainties in the modeling and uncertainties in the data. The analytical aspects of maximum likelihood identification are considered in some detail in another paper. The questions relevant to the implementation of these schemes are dealt with, particularly as they apply to models of large space structures. The emphasis is on the influence of the infinite dimensional character of the problem on finite dimensional implementations of the algorithms. Those areas of current and future analysis are highlighted which indicate the interplay between error analysis and possible truncations of the state and parameter spaces.

The Design of Akhmat Tower

NASA Astrophysics Data System (ADS)

Beardsley, Sara; Stochetti, Alejandro; Cerone, Marc

2018-03-01

Akhmat Tower is a 435m supertall building designed by Adrian Smith + Gordon Gill Architecture. It is currently under construction in the city of Grozny, in the Chechen Republic, in the North Caucasus region of Russia. The design of the tower was done during a collaborative process by a multi-disciplinary architectural and engineering team, based primarily in the United States and Russia. During this process, the designers considered many factors including, most primarily, the cultural and historical context, the structural requirements given the high seismicity of the region, and the client's programmatic needs. The resulting crystalline-shaped tower is both an aesthetic statement and a performative architectural solution which will be a new landmark for Chechnya. "The Design of Akhmat Tower" describes in detail the design process including structural considerations, exterior wall design, building program, interior design, the tuned mass damper, and the use of building information modeling.

Advanced Durability and Damage Tolerance Design and Analysis Methods for Composite Structures: Lessons Learned from NASA Technology Development Programs

NASA Technical Reports Server (NTRS)

Harris, Charles E.; Starnes, James H., Jr.; Shuart, Mark J.

2003-01-01

Aerospace vehicles are designed to be durable and damage tolerant. Durability is largely an economic life-cycle design consideration whereas damage tolerance directly addresses the structural airworthiness (safety) of the vehicle. However, both durability and damage tolerance design methodologies must address the deleterious effects of changes in material properties and the initiation and growth of microstructural damage that may occur during the service lifetime of the vehicle. Durability and damage tolerance design and certification requirements are addressed for commercial transport aircraft and NASA manned spacecraft systems. The state-of-the-art in advanced design and analysis methods is illustrated by discussing the results of several recently completed NASA technology development programs. These programs include the NASA Advanced Subsonic Technology Program demonstrating technologies for large transport aircraft and the X-33 hypersonic test vehicle demonstrating technologies for a single-stage-to-orbit space launch vehicle.

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

Hendi, S.H.; Bordbar, G.H.; Panah, B. Eslam

Motivated by the recent interests in spin−2 massive gravitons, we study the structure of neutron star in the context of massive gravity. The modifications of TOV equation in the presence of massive gravity are explored in 4 and higher dimensions. Next, by considering the modern equation of state for the neutron star matter (which is extracted by the lowest order constrained variational (LOCV) method with the AV18 potential), different physical properties of the neutron star (such as Le Chatelier's principle, stability and energy conditions) are investigated. It is shown that consideration of the massive gravity has specific contributions into themore » structure of neutron star and introduces new prescriptions for the massive astrophysical objects. The mass-radius relation is examined and the effects of massive gravity on the Schwarzschild radius, average density, compactness, gravitational redshift and dynamical stability are studied. Finally, a relation between mass and radius of neutron star versus the Planck mass is extracted.« less

Deep learning for low-dose CT

NASA Astrophysics Data System (ADS)

Chen, Hu; Zhang, Yi; Zhou, Jiliu; Wang, Ge

2017-09-01

Given the potential risk of X-ray radiation to the patient, low-dose CT has attracted a considerable interest in the medical imaging field. Currently, the main stream low-dose CT methods include vendor-specific sinogram domain filtration and iterative reconstruction algorithms, but they need to access raw data whose formats are not transparent to most users. Due to the difficulty of modeling the statistical characteristics in the image domain, the existing methods for directly processing reconstructed images cannot eliminate image noise very well while keeping structural details. Inspired by the idea of deep learning, here we combine the autoencoder, deconvolution network, and shortcut connections into the residual encoder-decoder convolutional neural network (RED-CNN) for low-dose CT imaging. After patch-based training, the proposed RED-CNN achieves a competitive performance relative to the-state-of-art methods. Especially, our method has been favorably evaluated in terms of noise suppression and structural preservation.

Breast Milk Oligosaccharides: Structure-Function Relationships in the Neonate

PubMed Central

Smilowitz, Jennifer T.; Lebrilla, Carlito B.; Mills, David A.; German, J. Bruce; Freeman, Samara L.

2015-01-01

In addition to providing complete postnatal nutrition, breast milk is a complex biofluid that delivers bioactive components for the growth and development of the intestinal and immune systems. Lactation is a unique opportunity to understand the role of diet in shaping the intestinal environment including the infant microbiome. Of considerable interest is the diversity and abundance of milk glycans that are energetically costly for the mammary gland to produce yet indigestible by infants. Milk glycans comprise free oligosaccharides, glycoproteins, glycopeptides, and glycolipids. Emerging technological advances are enabling more comprehensive, sensitive, and rapid analyses of these different classes of milk glycans. Understanding the impact of inter- and intraindividual glycan diversity on function is an important step toward interventions aimed at improving health and preventing disease. This review discusses the state of technology for glycan analysis and how specific structure-function knowledge is enhancing our understanding of early nutrition in the neonate. PMID:24850388

Substrate thermal conductivity controls the ability to manufacture microstructures via laser-induced direct write

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

Tomko, John A.; Olson, David H.; Braun, Jeffrey L.

In controlling the thermal properties of the surrounding environment, we provide insight into the underlying mechanisms driving the widely used laser direct write method for additive manufacturing. In this study, we find that the onset of silver nitrate reduction for the formation of direct write structures directly corresponds to the calculated steady-state temperature rises associated with both continuous wave and high-repetition rate, ultrafast pulsed laser systems. Furthermore, varying the geometry of the heat affected zone, which is controllable based on in-plane thermal diffusion in the substrate, and laser power, allows for control of the written geometries without any prior substratemore » preparation. In conclusion, these findings allow for the advance of rapid manufacturing of micro- and nanoscale structures with minimal material constraints through consideration of the laser-controllable thermal transport in ionic liquid/substrate media.« less

Chasing the open-state structure of pentameric ligand-gated ion channels

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

Gonzalez-Gutierrez, Giovanni; Wang, Yuhang; Cymes, Gisela D.

Remarkable advances have been made toward the structural characterization of ion channels in the last two decades. However, the unambiguous assignment of well-defined functional states to the obtained structural models has proved challenging. In the case of the superfamily of nicotinic-receptor channels (also referred to as pentameric ligand-gated ion channels [pLGICs]), for example, two different types of model of the open-channel conformation have been proposed on the basis of structures solved to resolutions better than 4.0 Å. At the level of the transmembrane pore, the open-state models of the proton-gated pLGIC fromGloeobacter violaceus(GLIC) and the invertebrate glutamate-gated Cl –channel (GluCl)more » are very similar to each other, but that of the glycine receptor (GlyR) is considerably wider. Indeed, the mean distances between the axis of ion permeation and the Cα atoms at the narrowest constriction of the pore (position -2') differ by ~2 Å in these two classes of model, a large difference when it comes to understanding the physicochemical bases of ion conduction and charge selectivity. Here, we take advantage of the extreme open-channel stabilizing effect of mutations at pore-facing position 9'. We find that the I9'A mutation slows down entry into desensitization of GLIC to the extent that macroscopic currents decay only slightly by the end of pH 4.5 solution applications to the extracellular side for several minutes. We crystallize (at pH 4.5) two variants of GLIC carrying this mutation and solve their structures to resolutions of 3.12 Å and 3.36 Å. Furthermore, we perform all-atom molecular dynamics simulations of ion permeation and picrotoxinin block, using the different open-channel structural models. On the basis of these results, we favor the notion that the open-channel structure of pLGICs from animals is much closer to that of the narrow models (of GLIC and GluCl) than it is to that of the GlyR.« less

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

Milbrandt, Anelia; Booth, Samuel

Carbon fiber (CF), known also as graphite fiber, is a lightweight, strong, and flexible material used in both structural (load-bearing) and non-structural applications (e.g., thermal insulation). The high cost of precursors (the starting material used to make CF, which comes predominately from fossil sources) and manufacturing have kept CF a niche market with applications limited mostly to high-performance structural materials (e.g., aerospace). Alternative precursors to reduce CF cost and dependence on fossil sources have been investigated over the years, including biomass-derived precursors such as rayon, lignin, glycerol, and lignocellulosic sugars. The purpose of this study is to provide a comprehensivemore » overview of CF precursors from biomass and their market potential. We examine the potential CF production from these precursors, the state of technology and applications, and the production cost (when data are available). We discuss their advantages and limitations. We also discuss the physical properties of biomass-based CF, and we compare them to those of polyacrylonitrile (PAN)-based CF. We also discuss manufacturing and end-product considerations for bio-based CF, as well as considerations for plant siting and biomass feedstock logistics, feedstock competition, and risk mitigation strategies. The main contribution of this study is that it provides detailed technical and market information about each bio-based CF precursor in one document while other studies focus on one precursor at a time or a particular topic (e.g., processing). Thus, this publication allows for a comprehensive view of the CF potential from all biomass sources and serves as a reference for both novice and experienced professionals interested in CF production from alternative sources.« less

Preliminary report on geology along Atlantic Continental Margin of northeastern United States

USGS Publications Warehouse

Minard, J.P.; Perry, W.J.; Weed, E.G.A.; Rhodehamel, E.C.; Robbins, E.I.; Mixon, R.B.

1974-01-01

The U.S. Geological Survey is conducting a geologic and geophysical study of the northeastern United States outer continental shelf and the adjacent slope from Georges Bank to Cape Hatteras. The study also includes the adjacent coastal plain because it is a more accessible extension of the shelf. The total study area is about 324,000 sq km, of which the shelf and slope constitute about 181,000 sq km and the coastal plain constitutes 143,000 sq km. The shelf width ranges from about 30 km at Cape Hatteras to about 195 km off Raritan Bay and on Georges Bank. Analyses of bottom samples make it possible to construct a preliminary geologic map of the shelf and slope to a water depth of 2,000 m. The oldest beds cropping out in the submarine canyons and on the slope are of early ate Cretaceous age. Beds of Early Cretaceous and Jurassic age are present in deep wells onshore and probably are present beneath the shelf in the area of this study. Such beds are reported beneath the Scotian shelf on the northeast where they include limestone, salt, and anhydrite. Preliminary conclusions suggest a considerably thicker Mesozoic sedimentary sequence than has been described previously. The region is large; the sedimentary wedge is thick; structures seem favorable; and the hydrocarbon potential may be considerable.

Magnetospheric considerations for solar system ice state

NASA Astrophysics Data System (ADS)

Paranicas, C.; Hibbitts, C. A.; Kollmann, P.; Ligier, N.; Hendrix, A. R.; Nordheim, T. A.; Roussos, E.; Krupp, N.; Blaney, D.; Cassidy, T. A.; Clark, G.

2018-03-01

The current lattice configuration of the water ice on the surfaces of the inner satellites of Jupiter and Saturn is likely shaped by many factors. But laboratory experiments have found that energetic proton irradiation can cause a transition in the structure of pure water ice from crystalline to amorphous. It is not known to what extent this process is competitive with other processes in solar system contexts. For example, surface regions that are rich in water ice may be too warm for this effect to be important, even if the energetic proton bombardment rate is very high. In this paper, we make predictions, based on particle flux levels and other considerations, about where in the magnetospheres of Jupiter and Saturn the ∼MeV proton irradiation mechanism should be most relevant. Our results support the conclusions of Hansen and McCord (2004), who related relative level of radiation on the three outer Galilean satellites to the amorphous ice content within the top 1 mm of surface. We argue here that if magnetospheric effects are considered more carefully, the correlation is even more compelling. Crystalline ice is by far the dominant ice state detected on the inner Saturnian satellites and, as we show here, the flux of bombarding energetic protons onto these bodies is much smaller than at the inner Jovian satellites. Therefore, the ice on the Saturnian satellites also corroborates the correlation.

Effects of service condition on rolling contact fatigue failure mechanism and lifetime of thermal spray coatings—A review

NASA Astrophysics Data System (ADS)

Cui, Huawei; Cui, Xiufang; Wang, Haidou; Xing, Zhiguo; Jin, Guo

2015-01-01

The service condition determines the Rolling Contact Fatigue(RCF) failure mechanism and lifetime under ascertain material structure integrity parameter of thermal spray coating. The available literature on the RCF testing of thermal spray coatings under various condition services is considerable; it is generally difficult to synthesize all of the result to obtain a comprehensive understanding of the parameters which has a great effect on a thermal spray coating's resistance of RCF. The effects of service conditions(lubrication states, contact stresses, revolve speed, and slip ratio) on the changing of thermal spray coatings' contact fatigue lifetime is introduced systematically. The effects of different service condition on RCF failure mechanism of thermal spray coating from the change of material structure integrity are also summarized. Moreover, In order to enhance the RCF performance, the parameter optimal design formula of service condition and material structure integrity is proposed based on the effect of service condition on thermal spray coatings' contact fatigue lifetime and RCF failure mechanism. The shortage of available literature and the forecast focus in future researches are discussed based on available research. The explicit result of RCF lifetime law and parameter optimal design formula in term of lubrication states, contact stresses, revolve speed, and slip ratio, is significant to improve the RCF performance on the engineering application.

Molecules in high spin states: The millimeter and submillimeter spectrum of the MnS radical (X 6Sigma+)

NASA Astrophysics Data System (ADS)

Thompsen, J. M.; Brewster, M. A.; Ziurys, L. M.

2002-06-01

The pure rotational spectrum of MnS (v=0) in its X 6Sigma+ ground state has been recorded using millimeter and submillimeter direct absorption techniques in the range 160-502 GHz. MnS was synthesized in the gas phase by the reaction of manganese vapor and CS2 in a high-temperature Broida-type oven. Fourteen rotational transitions for this radical were measured, each consisting of six fine-structure components. In the lower rotational lines, hyperfine structure, arising from the 55Mn nuclear spin of 5/2, was also resolved in each spin component. These data were analyzed using a case (b) Hamiltonian, and rotational, fine structure, and hyperfine parameters determined for MnS. In the analysis, the third-order correction to the spin-rotation interaction, gammaS, and the fourth-order spin-spin coupling term, theta, were found necessary for an acceptable fit. The hyperfine constants determined suggest that MnS is more covalent than MnO, but more ionic than MnH. There additionally appears to be considerable sdsigma hybridization in molecular orbital formation for this molecule. Bond lengths of the 3d transition-metal sulfides were compared as well, and those of MnS, CuS, and TiS do not follow the trend of their oxide analogs. This result indicates that there are significant bonding differences between transition-metal sulfides and transition-metal oxides.

Cross-population myelination covariance of human cerebral cortex.

PubMed

Ma, Zhiwei; Zhang, Nanyin

2017-09-01

Cross-population covariance of brain morphometric quantities provides a measure of interareal connectivity, as it is believed to be determined by the coordinated neurodevelopment of connected brain regions. Although useful, structural covariance analysis predominantly employed bulky morphological measures with mixed compartments, whereas studies of the structural covariance of any specific subdivisions such as myelin are rare. Characterizing myelination covariance is of interest, as it will reveal connectivity patterns determined by coordinated development of myeloarchitecture between brain regions. Using myelin content MRI maps from the Human Connectome Project, here we showed that the cortical myelination covariance was highly reproducible, and exhibited a brain organization similar to that previously revealed by other connectivity measures. Additionally, the myelination covariance network shared common topological features of human brain networks such as small-worldness. Furthermore, we found that the correlation between myelination covariance and resting-state functional connectivity (RSFC) was uniform within each resting-state network (RSN), but could considerably vary across RSNs. Interestingly, this myelination covariance-RSFC correlation was appreciably stronger in sensory and motor networks than cognitive and polymodal association networks, possibly due to their different circuitry structures. This study has established a new brain connectivity measure specifically related to axons, and this measure can be valuable to investigating coordinated myeloarchitecture development. Hum Brain Mapp 38:4730-4743, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Iridium double perovskite Sr2YIrO6 : A combined structural and specific heat study

NASA Astrophysics Data System (ADS)

Corredor, L. T.; Aslan-Cansever, G.; Sturza, M.; Manna, Kaustuv; Maljuk, A.; Gass, S.; Dey, T.; Wolter, A. U. B.; Kataeva, Olga; Zimmermann, A.; Geyer, M.; Blum, C. G. F.; Wurmehl, S.; Büchner, B.

2017-02-01

Recently, the iridate double perovskite Sr2YIrO6 has attracted considerable attention due to the report of unexpected magnetism in this Ir5 + (5 d4 ) material, in which according to the Jeff model, a nonmagnetic ground state is expected. However, in recent works on polycrystalline samples of the series Ba2 -xSrxYIrO6 no indication of magnetic transitions have been found. We present a structural, magnetic, and thermodynamic characterization of Sr2YIrO6 single crystals, with emphasis on the temperature and magnetic field dependence of the specific heat. As determined by x-ray diffraction, the Sr2YIrO6 single crystals have a cubic structure, with space group F m 3 ¯m . In agreement with the expected nonmagnetic ground state of Ir5 + (5d 4 ) in Sr2YIrO6 , no magnetic transition is observed down to 430 mK. Moreover, our results suggest that the low-temperature anomaly observed in the specific heat is not related to the onset of long-range magnetic order. Instead, it is identified as a Schottky anomaly caused by paramagnetic impurities present in the sample, of the order of n ˜0.5 (2 )% . These impurities lead to non-negligible spin correlations, which nonetheless, are not associated with long-range magnetic ordering.

High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal-organic frameworks, STAM-1 and HKUST-1.

PubMed

Dawson, Daniel M; Jamieson, Lauren E; Mohideen, M Infas H; McKinlay, Alistair C; Smellie, Iain A; Cadou, Romain; Keddie, Neil S; Morris, Russell E; Ashbrook, Sharon E

2013-01-21

Solid-state (13)C magic-angle spinning (MAS) NMR spectroscopy is used to investigate the structure of the Cu(II)-based metal-organic frameworks (MOFs), HKUST-1 and STAM-1, and the structural changes occurring within these MOFs upon activation (dehydration). NMR spectroscopy is an attractive technique for the investigation of these materials, owing to its high sensitivity to local structure, without any requirement for longer-range order. However, interactions between nuclei and unpaired electrons in paramagnetic systems (e.g., Cu(II)-based MOFs) pose a considerable challenge, not only for spectral acquisition, but also in the assignment and interpretation of the spectral resonances. Here, we exploit the rapid T(1) relaxation of these materials to obtain (13)C NMR spectra using a spin-echo pulse sequence at natural abundance levels, and employ frequency-stepped acquisition to ensure uniform excitation of resonances over a wide frequency range. We then utilise selective (13)C isotopic labelling of the organic linker molecules to enable an unambiguous assignment of NMR spectra of both MOFs for the first time. We show that the monomethylated linker can be recovered from STAM-1 intact, demonstrating not only the interesting use of this MOF as a protecting group, but also the ability (for both STAM-1 and HKUST-1) to recover isotopically-enriched linkers, thereby reducing significantly the overall cost of the approach.

Transformational Spaceport and Range Capabilities Roadmap Interim Review to National Research Council External Review Panel

NASA Technical Reports Server (NTRS)

Poniatowski, Karen

2005-01-01

Contents include the following: Overview/Introduction. Roadmap Approach/Considerations. Roadmap Timeline/Spirals. Requirements Development. Spaceport/Range Capabilities. Mixed Range Architecture. User Requirements/Customer Considerations. Manifest Considerations. Emerging Launch User Requirements. Capability Breakdown Structure/Assessment. Roadmap Team Observations. Transformational Range Test Concept. Roadmap Team Conclusions. Next Steps.

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations

PubMed Central

Yoo, Jejoong; Aksimentiev, Aleksei

2013-01-01

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects. PMID:24277840

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations.

PubMed

Yoo, Jejoong; Aksimentiev, Aleksei

2013-12-10

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects.