open shell systems: Topics by Science.gov

Sample records for open shell systems

Discrimination Between Closed and Open Shell (Turkish) Pistachio Nuts Using Undecimated Wavelet Packet Transform

USDA-ARS?s Scientific Manuscript database

Due to low consumer acceptance and the possibility of immature kernels, closed-shell pistachio nuts should be separated from open-shell nuts before reaching the consumer. The feasibility of a system using impact acoustics as a means of classifying closed-shell nuts from open-shell nuts has already b...
Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units.

PubMed

Yoneda, Kyohei; Nakano, Masayoshi; Fukui, Hitoshi; Minami, Takuya; Shigeta, Yasuteru; Kubo, Takashi; Botek, Edith; Champagne, Benoît

2011-06-20

The impact of topology on the open-shell characters and the second hyperpolarizabilities (γ) has been addressed for one-dimensional graphene nanoflakes (GNFs) composed of the smallest trigonal graphene (phenalenyl) units. The main results are: 1) These GNFs show not only diradical but also multiradical characters when increasing the number of linked units. 2) GNFs composed of an equivalent number of units can exhibit a wide range of open-shell characters-from nearly closed-shell to pure multiradical characters-depending on the linking pattern of the trigonal units. 3) This wide variation in open-shell characters is explained by their resonance structures and/or by their (HOMO-i)-(LUMO+i) gaps deduced from the orbital correlations. 4) The change in the linking structure of the units can effectively control their open-shell characters as well as their γ values, of which the longitudinal components are significantly enhanced for the singlet GNFs having intermediate open-shell characters. 5) Singlet alternately linked (AL) systems present intermediate multiradical characters even in the case of a large number of units, which creates a significant enhancement of γ with increasing the size, whereas nonalternately linked (NAL) systems, which present pure multiradical characters, possess much smaller γ values. Finally 6) by switching from the singlet to the highest spin states, the γ values of NAL systems hardly change, whereas those of AL systems exhibit large reductions. These fascinating structure-property relationships between the topology of the GNFs, their open-shell characters, and their γ values not only deepen the understanding of open-shell characters of GNFs but aim also at stimulating further design studies to achieve giant NLO responses based on open-shell graphene-like materials. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Assessing open-system behavior of 14C in terrestrial gastropod shells

USGS Publications Warehouse

Rech, Jason A.; Pigati, Jeffrey S.; Lehmann, Sophie B.; McGimpsey, Chelsea N.; Grimley, David A.; Nekola, Jeffrey C.

2011-01-01

In order to assess open-system behavior of radiocarbon in fossil gastropod shells, we measured the 14C activity on 10 aliquots of shell material recovered from Illinoian (~190-130 ka) and pre-Illinoian (~800 ka) loess and lacustrine deposits in the Midwestern USA. Eight of the 10 aliquots yielded measurable 14C activities that ranged from 0.25 to 0.53 percent modern carbon (pMC), corresponding to apparent 14C ages between 48.2 and 42.1 ka. This small level of open-system behavior is common in many materials that are used for 14C dating (e.g. charcoal), and typically sets the upper practical limit of the technique. Two aliquots of gastropod shells from the Illinoian-aged Petersburg Silt (Petersburg Section) in central Illinois, USA, however, yielded elevated 14C activities of 1.26 and 1.71 pMC, which correspond to apparent 14C ages of 35.1 and 32.7 ka. Together, these results suggest that while many fossil gastropods shells may not suffer from major (>1%) open-system problems, this is not always the case. We then examined the mineralogy, trace element chemistry, and physical characteristics of a suite of fossil and modern gastropod shells to identify the source of contamination in the Petersburg shells and assess the effectiveness of these screening techniques at identifying samples suitable for 14C dating. Mineralogical (XRD) and trace element analyses were inconclusive, which suggests that these techniques are not suitable for assessing open-system behavior in terrestrial gastropod shells. Analysis with scanning electron microscopy (SEM), however, identified secondary mineralization (calcium carbonate) primarily within the inner whorls of the Petersburg shells. This indicates that SEM examination, or possibly standard microscope examination, of the interior of gastropod shells should be used when selecting fossil gastropod shells for 14C dating.
Assessing open-system behavior of 14C in terrestrial gastropod shells

USGS Publications Warehouse

Rech, J.A.; Pigati, J.S.; Lehmann, S.B.; McGimpsey, C.N.; Grimley, D.A.; Nekola, J.C.

2011-01-01

In order to assess open-system behavior of radiocarbon in fossil gastropod shells, we measured the 14C activity on 10 aliquots of shell material recovered from Illinoian (~190-130 ka) and pre-Illinoian (~800 ka) loess and lacustrine deposits in the Midwestern USA. Eight of the 10 aliquots yielded measurable 14C activities that ranged from 0.25 to 0.53 percent modern carbon (pMC), corresponding to apparent 14C ages between 48.2 and 42.1 ka. This small level of open-system behavior is common in many materials that are used for 14C dating (e.g. charcoal), and typically sets the upper practical limit of the technique. Two aliquots of gastropod shells from the Illinoian-aged Petersburg Silt (Petersburg Section) in central Illinois, USA, however, yielded elevated 14C activities of 1.26 and 1.71 pMC, which correspond to apparent 14C ages of 35.1 and 32.7 ka. Together, these results suggest that while many fossil gastropods shells may not suffer from major (>1%) open-system problems, this is not always the case. We then examined the mineralogy, trace element chemistry, and physical characteristics of a suite of fossil and modern gastropod shells to identify the source of contamination in the Petersburg shells and assess the effectiveness of these screening techniques at identifying samples suitable for 14C dating. Mineralogical (XRD) and trace element analyses were inconclusive, which suggests that these techniques are not suitable for assessing open-system behavior in terrestrial gastropod shells. Analysis with scanning electron microscopy (SEM), however, identified secondary mineralization (calcium carbonate) primarily within the inner whorls of the Petersburg shells. This indicates that SEM examination, or possibly standard microscope examination, of the interior of gastropod shells should be used when selecting fossil gastropod shells for 14C dating. ?? 2011 by the Arizona Board of Regents on behalf of the University of Arizona.
Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission.

PubMed

Nakano, Masayoshi

2017-01-01

Open-shell character, e. g., diradical character, is a quantum chemically well-defined quantity in ground-state molecular systems, which is not an observable but can quantify the degree of effective bond weakness in the chemical sense or electron correlation strength in the physical sense. Because this quantity also correlates to specific excited states, physicochemical properties concerned with those states are expected to strongly correlate to the open-shell character. This feature enables us to open a new path to revealing the mechanism of these properties as well as to realizing new design principles for efficient functional molecular systems. This account explains the open-shell-character-based molecular design principles and introduces their applications to the rational design of highly efficient nonlinear optical and singlet fission molecular systems. © 2017 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.
Multiconfigurational short-range density-functional theory for open-shell systems

NASA Astrophysics Data System (ADS)

Hedegârd, Erik Donovan; Toulouse, Julien; Jensen, Hans Jørgen Aagaard

2018-06-01

Many chemical systems cannot be described by quantum chemistry methods based on a single-reference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important configurations (static correlation) and obtaining dynamical correlation efficiently. The former is most naturally done through a multiconfigurational (MC) wave function, whereas the latter can be done by, e.g., perturbation theory. We have employed a different strategy, namely, a hybrid between multiconfigurational wave functions and density-functional theory (DFT) based on range separation. The method is denoted by MC short-range DFT (MC-srDFT) and is more efficient than perturbative approaches as it capitalizes on the efficient treatment of the (short-range) dynamical correlation by DFT approximations. In turn, the method also improves DFT with standard approximations through the ability of multiconfigurational wave functions to recover large parts of the static correlation. Until now, our implementation was restricted to closed-shell systems, and to lift this restriction, we present here the generalization of MC-srDFT to open-shell cases. The additional terms required to treat open-shell systems are derived and implemented in the DALTON program. This new method for open-shell systems is illustrated on dioxygen and [Fe(H2O)6]3+.
The generator coordinate Dirac-Fock method for open-shell atomic systems

NASA Astrophysics Data System (ADS)

Malli, Gulzari L.; Ishikawa, Yasuyuki

1998-11-01

Recently we developed generator coordinate Dirac-Fock and Dirac-Fock-Breit methods for closed-shell systems assuming finite nucleus and have reported Dirac-Fock and Dirac-Fock-Breit energies for the atoms He through Nobelium (Z=102) [see Refs. Reference 10Reference 11Reference 12Reference 13]. In this paper, we generalize our earlier work on closed-shell systems and develop a generator coordinate Dirac-Fock method for open-shell systems. We present results for a number of representative open-shell heavy atoms (with nuclear charge Z>80) including the actinide and superheavy transactinide (with Z>103) atomic systems: Fr (Z=87), Ac (Z=89), and Lr (Z=103) to E113 (eka-thallium, Z=113). The high accuracy obtained in our open-shell Dirac-Fock calculations is similar to that of our closed-shell calculations, and we attribute it to the fact that the representation of the relativistic dynamics of an electron in a spherical ball finite nucleus near the origin in terms of our universal Gaussian basis set is as accurate as that provided by the numerical finite difference method. The DF SCF energies calculated by Desclaux [At. Data. Nucl. Data Tables 12, 311 (1973)] (apart from a typographic error for Fr pointed out here) are higher than those reported here for atoms of some of the superheavy transactinide elements by as much as 5 hartrees (136 eV). We believe that this is due to the use by Desclaux of much larger atomic masses than the currently accepted values for these elements.
Staged depressurization system

DOEpatents

Schulz, T.L.

1993-11-02

A nuclear reactor having a reactor vessel disposed in a containment shell is depressurized in stages using depressurizer valves coupled in fluid communication with the coolant circuit. At least one sparger submerged in the in-containment refueling water storage tank which can be drained into the containment sump communicates between one or more of the valves and an inside of the containment shell. The depressurizer valves are opened in stages, preferably at progressively lower coolant levels and for opening progressively larger flowpaths to effect depressurization through a number of the valves in parallel. The valves can be associated with a pressurizer tank in the containment shell, coupled to a coolant outlet of the reactor. At least one depressurization valve stage openable at a lowest pressure is coupled directly between the coolant circuit and the containment shell. The reactor is disposed in the open sump in the containment shell, and a further valve couples the open sump to a conduit coupling the refueling water storage tank to the coolant circuit for adding water to the coolant circuit, whereby water in the containment shell can be added to the reactor from the open sump. 4 figures.
Staged depressurization system

DOEpatents

Schulz, Terry L.

1993-01-01

A nuclear reactor having a reactor vessel disposed in a containment shell is depressurized in stages using depressurizer valves coupled in fluid communication with the coolant circuit. At least one sparger submerged in the in-containment refueling water storage tank which can be drained into the containment sump communicates between one or more of the valves and an inside of the containment shell. The depressurizer valves are opened in stages, preferably at progressively lower coolant levels and for opening progressively larger flowpaths to effect depressurization through a number of the valves in parallel. The valves can be associated with a pressurizer tank in the containment shell, coupled to a coolant outlet of the reactor. At least one depressurization valve stage openable at a lowest pressure is coupled directly between the coolant circuit and the containment shell. The reactor is disposed in the open sump in the containment shell, and a further valve couples the open sump to a conduit coupling the refueling water storage tank to the coolant circuit for adding water to the coolant circuit, whereby water in the containment shell can be added to the reactor from the open sump.
Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

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

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it

2016-03-14

The present work describes a new method to compute accurate spin densities for open shell systems. The proposed approach follows two steps: first, it provides molecular orbitals which correctly take into account the spin delocalization; second, a proper CI treatment allows to account for the spin polarization effect while keeping a restricted formalism and avoiding spin contamination. The main idea of the optimization procedure is based on the orbital relaxation of the various charge transfer determinants responsible for the spin delocalization. The algorithm is tested and compared to other existing methods on a series of organic and inorganic open shellmore » systems. The results reported here show that the new approach (almost black-box) provides accurate spin densities at a reasonable computational cost making it suitable for a systematic study of open shell systems.« less
Closure system

DOEpatents

Hertelendy, N.A.

1987-04-22

A pressure resistant seal for a metallic container is formed between a cylindrical portion having one end open and a cap which seals the open end of the shell. The cap is in the form of a frusto-conical flange which is inserted narrow end first into the open end of the shell and the container is sealed by means of a capping tool which pulls the flange against a die, deforming the flange and forcing the edge of the flange into the wall of the shell. 6 figs.
Closure system

DOEpatents

Hertelendy, Nicholas A [Kennewick, WA

1989-01-01

A pressure resistant seal for a metallic container is formed between a cylindrical portion having one end open and a cap which seals the open end of the shell. The cap is in the form of a frusto-conical flange which is inserted narrow end first into the open end of the shell and the container is sealed by means of a capping tool which pulls the flange against a die, deforming the flange and forcing the edge of the flange into the wall of the shell.
Closure system

DOEpatents

Hertelendy, Nicholas A.

1989-04-04

A pressure resistant seal for a metallic container is formed between a cylindrical portion having one end open and a cap which seals the open end of the shell. The cap is in the form of a frusto-conical flange which is inserted narrow end first into the open end of the shell and the container is sealed by means of a capping tool which pulls the flange against a die, deforming the flange and forcing the edge of the flange into the wall of the shell.
Singlet-paired coupled cluster theory for open shells

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-06-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.
Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

NASA Astrophysics Data System (ADS)

Wang, Zhifan; Wang, Fan

2018-04-01

The equation-of-motion coupled-cluster method for ionised states at the singles and doubles level (EOM-IP-CCSD) with spin-orbit coupling (SOC) included in post-Hartree-Fock (HF) steps is extended to spatially non-degenerate open-shell systems such as high spin states of s1, p3, σ1 or π2 configuration in this work. Pseudopotentials are employed to treat relativistic effects and spin-unrestricted scalar relativistic HF determinant is adopted as reference in calculations. Symmetry is not exploited in the implementation since both time-reversal and spatial symmetry is broken due to SOC. IPs with the EOM-IP-CCSD approach are those from the 3Σ1- states for high spin state of π2 configuration, while the ground state is the 3Σ0- state. When removing an electron from the high spin state of p3 configuration, only the 3P2 state can be reached. The open-shell EOM-IP-CCSD approach with SOC was employed in calculating IPs of some open-shell atoms with s1 configuration, diatomic molecules with π2 configuration and SOC splitting of the ionised π1 state, as well as IPs of VA atoms with p3 configuration. Our results demonstrate that this approach can be applied to ionised states of spatially non-degenerate open-shell states containing heavy elements with reasonable accuracy.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior formore » strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.« less
Density functional theory for open-shell singlet biradicals

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter

1998-05-01

The description of open-shell singlet (OSS) σ- π biradicals by density functional theory (DFT) requires at least a two-configurational (TC) or, in general, a MC-DFT approach, which bears many unsolved problems. These can be avoided by reformulating the TC description in the spirit of restricted open shell theory for singlets (ROSS) and developing an exchange-correlation functional for ROSS-DFT. ROSS-DFT turns out to lead to reliable descriptions of geometry and vibrational frequencies for OSS biradicals. The relative energies of the OSS states obtained at the ROSS-B3LYP/6-311G(d,p) level are often better than the corresponding ROSS-MP2 results. However, in those cases where spin polarization in a conjugated π systems plays a role, DFT predicts the triplet state related to the OSS state 2-4 kcal/mol too stable.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Eriksen, Janus J., E-mail: janusje@chem.au.dk; Jørgensen, Poul; Matthews, Devin A.

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test setmore » of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.« less

Thesis - keeping the management system {open_quotes}live{close_quotes} and reaching the workforce

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

Primrose, M.J.; Bentley, P.D.; Graaf, G.C. van der

1996-12-31

Previous papers given to SPE conferences have described the Shell Group approach to Safety Management Systems and to Safety Cases. Their extension to HSE MS and to HSE Cases has also been addressed. Since 1984 the Enhanced Safety Management (ESM) programme within Shell companies has led to a significant improvement in the management of safety but it was only when structured management systems (based upon an understanding of the business processes) were introduced that true integration of HSE as a line responsibility became a reality. This paper describes the THESIS software package and the way that management systems have beenmore » made {open_quote}live{close_quote} and how workforce involvement can be demonstrated.« less
Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical

PubMed Central

Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina

2015-01-01

The CCSD(T) model coupled with extrapolation to the complete basis-set limit and additive approaches represents the “golden standard” for the structural and spectroscopic characterization of building blocks of biomolecules and nanosystems. However, when open-shell systems are considered, additional problems related to both specific computational difficulties and the need of obtaining spin-dependent properties appear. In this contribution, we present a comprehensive study of the molecular structure and spectroscopic (IR, Raman, EPR) properties of the phenyl radical with the aim of validating an accurate computational protocol able to deal with conjugated open-shell species. We succeeded in obtaining reliable and accurate results, thus confirming and, partly, extending the available experimental data. The main issue to be pointed out is the need of going beyond the CCSD(T) level by including a full treatment of triple excitations in order to fulfil the accuracy requirements. On the other hand, the reliability of density functional theory in properly treating open-shell systems has been further confirmed. PMID:23802956
Effect of vertebral shell on injection pressure and intravertebral pressure in vertebroplasty.

PubMed

Baroud, Gamal; Vant, Christianne; Giannitsios, Demetri; Bohner, Marc; Steffen, Thomas

2005-01-01

An experimental biomechanical study conducted on osteoporotic cadaveric vertebrae. 1) To measure the intravertebral shell pressure and injection pressure; and 2) to determine the effect of the vertebral shell on the intravertebral shell pressure and on the injection pressure. Forces that govern cement flow are an essential component of the cement injection process in vertebroplasty. The vertebral shell may play a significant role in confining the flow of cement in the vertebral body and thereby affecting the intravertebral pressure and injection pressure. A small fenestration was created in the left lateral vertebral shell of 14 vertebrae. A valve to open and close the fenestration and a sensor to measure the intravertebral pressure were attached to the opening. A closed fenestration simulated an intact shell, whereas an open fenestration represented a vented shell. Injection pressure and intravertebral pressure at the shell were recorded during a controlled injection. A closed fenestration resulted in a significant increase in the intravertebral pressure at the shell. During the injection, the shell pressure increased on average to approximately 3.54 +/- 2.91 kPa. Conversely, an open fenestration resulted in an instant relaxation of the shell pressure to the ambient pressure of 0 kPa. Additionally, the injection pressure was approximately 97 times higher than the shell pressure. The presence of vertebral shell seems to be important for intravertebral pressure. However, the intravertebral shell pressure adds very little to the injection pressure.
Scallop-Inspired Shell Engineering of Microparticles for Stable and High Volumetric Capacity Battery Anodes.

PubMed

Zhang, Xinghao; Guo, Ruiying; Li, Xianglong; Zhi, Linjie

2018-06-01

Building stable and efficient electron and ion transport pathways are critically important for energy storage electrode materials and systems. Herein, a scallop-inspired shell engineering strategy is proposed and demonstrated to confine high volume change silicon microparticles toward the construction of stable and high volumetric capacity binder-free lithium battery anodes. As for each silicon microparticle, the methodology involves an inner sealed but adaptable overlapped graphene shell, and an outer open hollow shell consisting of interconnected reduced graphene oxide, mimicking the scallop structure. The inner closed shell enables simultaneous stabilization of the interfaces of silicon with both carbon and electrolyte, substantially facilitates efficient and rapid transport of both electrons and lithium ions from/to silicon, the outer open hollow shell creates stable and robust transport paths of both electrons and lithium ions throughout the electrode without any sophisticated additives. The resultant self-supported electrode has achieved stable cycling with rapidly increased coulombic efficiency in the early stage, superior rate capability, and remarkably high volumetric capacity upon a facile pressing process. The rational design and engineering of graphene shells of the silicon microparticles developed can provide guidance for the development of a wide range of other high capacity but large volume change electrochemically active materials. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Pancake π–π Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls

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

Tian, Yong-Hui; Sumpter, Bobby G.; Du, Shiyu

Phenalenyl is an important neutral pi-radical due to its capability to form unconventional pancake pi-pi bonding interactions, whereas its analogues with graphitic boron (B) or nitrogen (N)-doping have been regarded as closed-shell systems and therefore received much less attention. By using high-level quantum chemistry calculations, we also show that the B- and N-doped closed-shell phenalenyls unexpectedly form open-shell singlet pi-dimers with diradicaloid character featuring 2e/all-sites double pi-pi bonding. Moreover, by proper substitutions, the doped phenalenyl derivatives can be made open-shell species that form closed shell singlet pi-dimers bound by stronger 4e/all-sites double pi-pi bonding. Moreover, covalent pi-pi bonding overlap ismore » distributed on all of the atomic sites giving robust and genuine pancake-shaped pi-dimers which, depending on the number of electrons available in the bonding interactions, are equally or more stable than the pi-dimers of the pristine phenalenyl.« less
Pancake π–π Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls

DOE PAGES

Tian, Yong-Hui; Sumpter, Bobby G.; Du, Shiyu; ...

2015-06-03

Phenalenyl is an important neutral pi-radical due to its capability to form unconventional pancake pi-pi bonding interactions, whereas its analogues with graphitic boron (B) or nitrogen (N)-doping have been regarded as closed-shell systems and therefore received much less attention. By using high-level quantum chemistry calculations, we also show that the B- and N-doped closed-shell phenalenyls unexpectedly form open-shell singlet pi-dimers with diradicaloid character featuring 2e/all-sites double pi-pi bonding. Moreover, by proper substitutions, the doped phenalenyl derivatives can be made open-shell species that form closed shell singlet pi-dimers bound by stronger 4e/all-sites double pi-pi bonding. Moreover, covalent pi-pi bonding overlap ismore » distributed on all of the atomic sites giving robust and genuine pancake-shaped pi-dimers which, depending on the number of electrons available in the bonding interactions, are equally or more stable than the pi-dimers of the pristine phenalenyl.« less
Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

PubMed

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
7 CFR 51.2542 - U.S. Artificially Opened.

Code of Federal Regulations, 2010 CFR

2010-01-01

... STANDARDS) United States Standards for Grades of Pistachio Nuts in the Shell § 51.2542 U.S. Artificially Opened. “U.S. Artificially Opened” consists of artificially opened pistachio nuts in the shell which meet...
Magnetic response of hybrid ferromagnetic and antiferromagnetic core-shell nanostructures

NASA Astrophysics Data System (ADS)

Khan, U.; Li, W. J.; Adeela, N.; Irfan, M.; Javed, K.; Wan, C. H.; Riaz, S.; Han, X. F.

2016-03-01

The synthesis of FeTiO3-Ni(Ni80Fe20) core-shell nanostructures by a two-step method (sol-gel and DC electrodeposition) has been demonstrated. XRD analysis confirms the rhombohedral crystal structure of FeTiO3(FTO) with space group R3&cmb.macr;. Transmission electron microscopy clearly depicts better morphology of nanostructures with shell thicknesses of ~25 nm. Room temperature magnetic measurements showed significant enhancement of magnetic anisotropy for the permalloy (Ni80Fe20)-FTO over Ni-FTO core-shell nanostructures. Low temperature magnetic measurements of permalloy-FeTiO3 core-shell structure indicated a strong exchange bias mechanism with magnetic coercivity below the antiferromagnetic Neel temperature (TN = 59 K). The exchange bias is attributed to the alignment of magnetic moments in the antiferromagnetic material at low temperature. Our scheme opens a path towards optimum automotive systems and wireless communications wherein broader bandwidths and smaller sizes are required.The synthesis of FeTiO3-Ni(Ni80Fe20) core-shell nanostructures by a two-step method (sol-gel and DC electrodeposition) has been demonstrated. XRD analysis confirms the rhombohedral crystal structure of FeTiO3(FTO) with space group R3&cmb.macr;. Transmission electron microscopy clearly depicts better morphology of nanostructures with shell thicknesses of ~25 nm. Room temperature magnetic measurements showed significant enhancement of magnetic anisotropy for the permalloy (Ni80Fe20)-FTO over Ni-FTO core-shell nanostructures. Low temperature magnetic measurements of permalloy-FeTiO3 core-shell structure indicated a strong exchange bias mechanism with magnetic coercivity below the antiferromagnetic Neel temperature (TN = 59 K). The exchange bias is attributed to the alignment of magnetic moments in the antiferromagnetic material at low temperature. Our scheme opens a path towards optimum automotive systems and wireless communications wherein broader bandwidths and smaller sizes are required. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07946b
An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies.

PubMed

Baker, Jon; Wolinski, Krzysztof

2011-11-30

We present details of our efficient implementation of full accuracy unrestricted open-shell second-order canonical Møller-Plesset (MP2) energies, both serial and parallel. The algorithm is based on our previous restricted closed-shell MP2 code using the Saebo-Almlöf direct integral transformation. Depending on system details, UMP2 energies take from less than 1.5 to about 3.0 times as long as a closed-shell RMP2 energy on a similar system using the same algorithm. Several examples are given including timings for some large stable radicals with 90+ atoms and over 3600 basis functions. Copyright © 2011 Wiley Periodicals, Inc.
Processes in suspensions of nanocomposite microcapsules exposed to external electric fields

NASA Astrophysics Data System (ADS)

Ermakov, A. V.; Lomova, M. V.; Kim, V. P.; Chumakov, A. S.; Gorbachev, I. A.; Gorin, D. A.; Glukhovskoy, E. G.

2016-04-01

Microcapsules with and without magnetite nanoparticles incorporated in the polyelectrolyte shell were prepared. The effect of external electric field on the nanocomposite polyelectrolyte microcapsules containing magnetite nanoparticles in the shell was studied in this work as a function of the electric field strength. Effect of electric fields on polyelectrolyte microcapsules and the control over integrity of polyelectrolyte microcapsules with and without inorganic nanoparticles by constant electric field has been investigated. Beads effect, aggregation and deformations of nanocomposite microcapsule shell in response to electric field were observed by confocal laser scanning microscopy (CLSM). Thus, a new approach for effect on the nanocomposite microcapsule, including opening microcapsule shell by an electric field, was demonstrated. These results can be used for creation of new systems for drug delivery systems with controllable release by external electric field.
Dielectronic recombination of the 4p and 4d open sub-shell tungsten ions

NASA Astrophysics Data System (ADS)

Li, M. J.; Fu, Y. B.; Zhang, G. D.; Zhang, Y. Z.; Dong, C. Z.; Koike, F.

2014-04-01

Dielectronic recombination rate coefficients are given theoretically for several highly charged tungsten ions. As 4p open sub-shell ions, Ga-, Ge-, As-, Br-, Kr-like ions are considered. Rb-like ion is further considered as a 4d open sub-shell ion. Theoretical calculations are carried out using a relativistic atomic code FAC. The effect of configuration interaction is taking into account. Inner-shell electron excitations play a significant role for the dielectronic recombination process. Simple analytical formulae are given for the total rate coefficients by fitting to the presently obtained numerical results.
Stable Radical Materials for Energy Applications.

PubMed

Wilcox, Daniel A; Agarkar, Varad; Mukherjee, Sanjoy; Boudouris, Bryan W

2018-06-07

Although less studied than their closed-shell counterparts, materials containing stable open-shell chemistries have played a key role in many energy storage and energy conversion devices. In particular, the oxidation-reduction (redox) properties of these stable radicals have made them a substantial contributor to the progress of organic batteries. Moreover, the use of radical-based materials in photovoltaic devices and thermoelectric systems has allowed for these emerging molecules to have impacts in the energy conversion realm. Additionally, the unique doublet states of radical-based materials provide access to otherwise inaccessible spin states in optoelectronic devices, offering many new opportunities for efficient usage of energy in light-emitting devices. Here, we review the current state of the art regarding the molecular design, synthesis, and application of stable radicals in these energy-related applications. Finally, we point to fundamental and applied arenas of future promise for these designer open-shell molecules, which have only just begun to be evaluated in full.
Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

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

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less
High performance of PbSe/PbS core/shell quantum dot heterojunction solar cells: short circuit current enhancement without the loss of open circuit voltage by shell thickness control.

PubMed

Choi, Hyekyoung; Song, Jung Hoon; Jang, Jihoon; Mai, Xuan Dung; Kim, Sungwoo; Jeong, Sohee

2015-11-07

We fabricated heterojunction solar cells with PbSe/PbS core shell quantum dots and studied the precisely controlled PbS shell thickness dependency in terms of optical properties, electronic structure, and solar cell performances. When the PbS shell thickness increases, the short circuit current density (JSC) increases from 6.4 to 11.8 mA cm(-2) and the fill factor (FF) enhances from 30 to 49% while the open circuit voltage (VOC) remains unchanged at 0.46 V even with the decreased effective band gap. We found that the Fermi level and the valence band maximum level remain unchanged in both the PbSe core and PbSe/PbS core/shell with a less than 1 nm thick PbS shell as probed via ultraviolet photoelectron spectroscopy (UPS). The PbS shell reduces their surface trap density as confirmed by relative quantum yield measurements. Consequently, PbS shell formation on the PbSe core mitigates the trade-off relationship between the open circuit voltage and the short circuit current density. Finally, under the optimized conditions, the PbSe core with a 0.9 nm thick shell yielded a power conversion efficiency of 6.5% under AM 1.5.
Control Strategies for Zebra Mussel Infestations at Public Facilities

DTIC Science & Technology

1992-07-01

detailed examina- tion of hard -to-reach surfaces or specific components (such as fire protection systems or intake pipes for sensor devices) should...trash racks. Trash racks could become partially clogged with zebra mussels, shells , and other debris. Flow through the openings would be reduced, and... shells to the top of the lock wall. These are now used by Ontario Hydro for removing zebra mussels. At most facilities, the culvert is totally dewatered
Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions

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

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332; Sherrill, C. David

2014-11-28

Orbital-optimized MP2.5 [or simply “optimized MP2.5,” OMP2.5, for short] and its analytic energy gradients are presented. The cost of the presented method is as much as that of coupled-cluster singles and doubles (CCSD) [O(N{sup 6}) scaling] for energy computations. However, for analytic gradient computations the OMP2.5 method is only half as expensive as CCSD because there is no need to solve λ{sub 2}-amplitude equations for OMP2.5. The performance of the OMP2.5 method is compared with that of the standard second-order Møller–Plesset perturbation theory (MP2), MP2.5, CCSD, and coupled-cluster singles and doubles with perturbative triples (CCSD(T)) methods for equilibrium geometries, hydrogenmore » transfer reactions between radicals, and noncovalent interactions. For bond lengths of both closed and open-shell molecules, the OMP2.5 method improves upon MP2.5 and CCSD by 38%–43% and 31%–28%, respectively, with Dunning's cc-pCVQZ basis set. For complete basis set (CBS) predictions of hydrogen transfer reaction energies, the OMP2.5 method exhibits a substantially better performance than MP2.5, providing a mean absolute error of 1.1 kcal mol{sup −1}, which is more than 10 times lower than that of MP2.5 (11.8 kcal mol{sup −1}), and comparing to MP2 (14.6 kcal mol{sup −1}) there is a more than 12-fold reduction in errors. For noncovalent interaction energies (at CBS limits), the OMP2.5 method maintains the very good performance of MP2.5 for closed-shell systems, and for open-shell systems it significantly outperforms MP2.5 and CCSD, and approaches CCSD(T) quality. The MP2.5 errors decrease by a factor of 5 when the optimized orbitals are used for open-shell noncovalent interactions, and comparing to CCSD there is a more than 3-fold reduction in errors. Overall, the present application results indicate that the OMP2.5 method is very promising for open-shell noncovalent interactions and other chemical systems with difficult electronic structures.« less
First-order symmetry-adapted perturbation theory for multiplet splittings.

PubMed

Patkowski, Konrad; Żuchowski, Piotr S; Smith, Daniel G A

2018-04-28

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S 2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S 2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.
First-order symmetry-adapted perturbation theory for multiplet splittings

NASA Astrophysics Data System (ADS)

Patkowski, Konrad; Żuchowski, Piotr S.; Smith, Daniel G. A.

2018-04-01

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.
Exploring Closed-Shell Cationic Phenalenyl: From Catalysis to Spin Electronics.

PubMed

Mukherjee, Arup; Sau, Samaresh Chandra; Mandal, Swadhin K

2017-07-18

The odd alternant hydrocarbon phenalenyl (PLY) can exist in three different forms, a closed-shell cation, an open-shell radical, and a closed-shell anion, using its nonbonding molecular orbital (NBMO). The chemistry of PLY-based molecules began more than five decades ago, and so far, the progress has mainly involved the open-shell neutral radical state. Over the last two decades, we have witnessed the evolution of a range of PLY-based radicals generating an array of multifunctional materials. However, it has been admitted that the practical applications of PLY radicals are greatly challenged by the low stability of the open-shell (radical) state. Recently, we took a different route to establish the utility of these PLY molecules using the closed-shell cationic state. In such a design, the closed-shell unit of PLY can readily accept free electrons, stabilizing in its NBMO upon generation of the open-shell state of the molecule. Thus, one can synthetically avoid the unstable open-shell state but still take advantage of this state by in situ generating the radical through external electron transfer or spin injection into the empty NBMO. It is worth noting that such approaches using closed-shell phenalenyl have been missing in the literature. This Account focuses on our recent developments using the closed-shell cationic state of the PLY molecule and its application in broad multidisciplinary areas spanning from catalysis to spin electronics. We describe how this concept has been utilized to develop a variety of homogeneous catalysts. For example, this concept was used in designing an iron(III) PLY-based electrocatalyst for a single-compartment H 2 O 2 fuel cell, which delivered the best electrocatalytic activity among previously reported iron complexes, organometallic catalysts for various homogeneous organic transformations (hydroamination and polymerization), an organic Lewis acid catalyst for the ring opening of epoxides, and transition-metal-free C-H functionalization catalysts. Moreover, this concept of using the empty NBMO present in the closed-shell cationic state of the PLY moiety to capture electron(s) was further extended to an entirely different area of spin electronics to design a PLY-based spin-memory device, which worked by a spin-filtration mechanism using an organozinc compound based on a PLY backbone deposited over a ferromagnetic substrate. In this Account, we summarize our recent efforts to understand how this unexplored closed-shell state of the phenalenyl molecule, which has been known for over five decades, can be utilized in devising an array of materials that not only are important from an organometallic chemistry or organic chemistry point of view but also provide new understanding for device physics.

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.
Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.

PubMed

Solomon, Gemma C; Reimers, Jeffrey R; Hush, Noel S

2004-10-08

A priori evaluations, using Hartree-Fock self-consistent-field (SCF) theory or density-functional theory (DFT), of the current passing between two electrodes through a single bridging molecule result in predicted conductivities that may be up to one to two orders of magnitude larger than observed ones. We demonstrate that this is, in part, often due to the improper application of the computational methods. Conductivity is shown to arise from tunneling between junction states of the electrodes through the molecule; these states are inherently either quasi two-fold or four-fold degenerate and always comprise the (highest occupied molecular orbital) HOMO band at the Fermi energy of the system. Frequently, in previous cluster based molecular conduction calculations, closed-shell SCF or Kohn-Sham DFT methods have been applied to systems that we demonstrate to be intrinsically open shell in nature. Such calculations are shown to induce artificial HOMO-LUMO (LUMO-lowest unoccupied molecular orbital) band splittings that Landauer-based formalisms for steady-state conduction interpret as arising from extremely rapid through-molecule tunneling at the Fermi energy, hence, overestimating the low-voltage conductivity. It is demonstrated that these shortcomings can be eliminated, dramatically reducing calculated current magnitudes, through the alternate use of electronic-structure calculations based on the spin-restricted open-shell formalism and related multiconfigurational SCF of DFT approaches. Further, we demonstrate that most anomalies arising in DFT implementations arise through the use of hybrid density functionals such as B3LYP. While the enhanced band-gap properties of these functionals have made them the defacto standard in molecular conductivity calculations, we demonstrate that it also makes them particularly susceptible to open-shell anomalies.
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.
Magnetic response of hybrid ferromagnetic and antiferromagnetic core-shell nanostructures.

PubMed

Khan, U; Li, W J; Adeela, N; Irfan, M; Javed, K; Wan, C H; Riaz, S; Han, X F

2016-03-21

The synthesis of FeTiO3-Ni(Ni80Fe20) core-shell nanostructures by a two-step method (sol-gel and DC electrodeposition) has been demonstrated. XRD analysis confirms the rhombohedral crystal structure of FeTiO3(FTO) with space group R3[combining macron]. Transmission electron microscopy clearly depicts better morphology of nanostructures with shell thicknesses of ∼25 nm. Room temperature magnetic measurements showed significant enhancement of magnetic anisotropy for the permalloy (Ni80Fe20)-FTO over Ni-FTO core-shell nanostructures. Low temperature magnetic measurements of permalloy-FeTiO3 core-shell structure indicated a strong exchange bias mechanism with magnetic coercivity below the antiferromagnetic Neel temperature (TN = 59 K). The exchange bias is attributed to the alignment of magnetic moments in the antiferromagnetic material at low temperature. Our scheme opens a path towards optimum automotive systems and wireless communications wherein broader bandwidths and smaller sizes are required.
First and second energy derivative analyses for open-shell self-consistent field wavefunctions

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III; Frenking, Gernot

A study of first and second derivatives of the orbital, electronic, nuclear and total energies for the self-consistent field (SCF) wavefunction has been applied to general open-shell SCF systems. The diagonal elements of the Lagrangian matrix for the general open-shell SCF wavefunction are adapted as the 'oŕbital' energies. The first and second derivatives of the orbital energies in terms of the normal coordinates are determined via the finite difference method, while those of the electronic, nuclear and total energies are obtained by analytical techniques. Using three low lying states of the CH2 and H2CO molecules as examples, it is demonstrated that the derivatives of the SCF energetic quantities with respect to the normal coordinates provide useful chemical information concerning the respective molecular structures and reactivities. The conventional concept of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been extended to the molecular vibrational motion, and the terminology of vibrationally active MOs (va-MOs), va-HOMO and va-LUMO has been introduced for each normal coordinate. The energy derivative analysis method may be used as a powerful semi-quantitative modelin understanding and interpreting various chemical phenomena.
Molecular and isotopic composition of lipids in modern and fossil bivalve shells: Records of paleoenvironmental change?

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

CoBabe, E.A.

1995-12-31

Suites of lipids residing in situ in modern and fossil bivalve shells offer new possibilities for the study of paleoecology and paleoclimatology. Distributions of carbon isotopic compositions of modem shell lipids suggests that many of these compounds, including alkanes, sterols, fatty acids, ketones and phytadienes, are derived from the bivalves and not directly from the surrounding environment. The occurrence of fatty acids in modem and fossil shell material opens up the possibility that saturation levels of these compounds may be used as paleothermometers. To date, the utility of fatty acids in paleoclimate studies has been limited because of the swiftmore » breakdown of these compounds in sediment. However, initial results indicate that fatty acids in bivalve shells retain their original structure for at least several million years. Comparison of modem bivalve shell fatty acids from tropical, temperate and polar nearshore marine systems will be presented, along with analogous fossil data.« less
Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

DOE PAGES

Signoracci, Angelo J.; Duguet, Thomas; Hagen, Gaute; ...

2015-06-29

Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed withinmore » the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an N max=6 spherical harmonic oscillator basis for 16,18O and 18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20O and 20Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively constant for all five nuclei, in both the Hartree-Fock-Bogoliubov and BCCD approximations. Conclusions: The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e., potentially to reach several hundred additional midmass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei. Short-term goals include the implementation of three-nucleon forces at the normal-ordered two-body level. Midterm extensions include the approximate treatment of triples corrections and the development of the equation-of-motion methodology to treat both excited states and odd nuclei. Long-term extensions include exact restoration of U(1) and SU(2) symmetries.« less
Potential energy curves of the Na2+ molecular ion from all-electron ab initio relativistic calculations

NASA Astrophysics Data System (ADS)

Bewicz, Anna; Musiał, Monika; Kucharski, Stanisław A.

2017-11-01

The equation-of-motion coupled-cluster method for electron affinity calculations has been used to study potential energy curves (PECs) for the Na+2 molecular ion. Although the studied molecule represents the open shell system the applied approach employs the closed shell Na+ 22 ion as the reference. In addition the Na+ 22 system dissociates into the closed shell fragments; hence, the restricted Hartree-Fock scheme can be used within the whole range of interatomic distances, from 2 to 45 Å. We used large basis set engaging 268 basis functions with all 21 electrons correlated. The relativistic effects are included via second-order Douglas-Kroll method. The computed PECs, spectroscopic molecular constants and vibrational energy levels agree well with experimental values if the latter are available or with other theoretical data.
A 100 au Wide Bipolar Rotating Shell Emanating from the HH 212 Protostellar Disk: A Disk Wind?

NASA Astrophysics Data System (ADS)

Lee, Chin-Fei; Li, Zhi-Yun; Codella, Claudio; Ho, Paul T. P.; Podio, Linda; Hirano, Naomi; Shang, Hsien; Turner, Neal J.; Zhang, Qizhou

2018-03-01

HH 212 is a Class 0 protostellar system found to host a “hamburger”-shaped dusty disk with a rotating disk atmosphere and a collimated SiO jet at a distance of ∼400 pc. Recently, a compact rotating outflow has been detected in SO and SO2 toward the center along the jet axis at ∼52 au (0.″13) resolution. Here we resolve the compact outflow into a small-scale wide-opening rotating outflow shell and a collimated jet, with the observations in the same S-bearing molecules at ∼16 au (0.″04) resolution. The collimated jet is aligned with the SiO jet, tracing the shock interactions in the jet. The wide-opening outflow shell is seen extending out from the inner disk around the SiO jet and has a width of ∼100 au. It is not only expanding away from the center, but also rotating around the jet axis. The specific angular momentum of the outflow shell is ∼40 au km s‑1. Simple modeling of the observed kinematics suggests that the rotating outflow shell can trace either a disk wind or disk material pushed away by an unseen wind from the inner disk or protostar. We also resolve the disk atmosphere in the same S-bearing molecules, confirming the Keplerian rotation there.
Liquid level controller

DOEpatents

Mangus, J.D.; Redding, A.H.

1975-07-15

A system for maintaining two distinct sodium levels within the shell of a heat exchanger having a plurality of J-shaped modular tube bundles each enclosed in a separate shell which extends from a common base portion. A lower liquid level is maintained in the base portion and an upper liquid level is maintained in the shell enwrapping the long stem of the J-shaped tube bundles by utilizing standpipes with a notch at the lower end which decreases in open area the distance from the end of the stand pipe increases and a supply of inert gas fed at a constant rate to produce liquid levels, which will remain generally constant as the flow of liquid through the vessel varies. (auth)
Domain model for Ca2(+)-inactivation of Ca2+ channels at low channel density.

PubMed Central

Sherman, A; Keizer, J; Rinzel, J

1990-01-01

The "shell" model for Ca2(+)-inactivation of Ca2+ channels is based on the accumulation of Ca2+ in a macroscopic shell beneath the plasma membrane. The shell is filled by Ca2+ entering through open channels, with the elevated Ca2+ concentration inactivating both open and closed channels at a rate determined by how fast the shell is filled. In cells with low channel density, the high concentration Ca2+ "shell" degenerates into a collection of nonoverlapping "domains" localized near open channels. These domains form rapidly when channels open and disappear rapidly when channels close. We use this idea to develop a "domain" model for Ca2(+)-inactivation of Ca2+ channels. In this model the kinetics of formation of an inactivated state resulting from Ca2+ binding to open channels determines the inactivation rate, a mechanism identical with that which explains single-channel recordings on rabbit-mesenteric artery Ca2+ channels (Huang Y., J. M. Quayle, J. F. Worley, N. B. Standen, and M. T. Nelson. 1989. Biophys. J. 56:1023-1028). We show that the model correctly predicts five important features of the whole-cell Ca2(+)-inactivation for mouse pancreatic beta-cells (Plants, T. D. 1988. J. Physiol. 404:731-747) and that Ca2(+)-inactivation has only minor effects on the bursting electrical activity of these cells. PMID:2174274
Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).

PubMed

Daul, Claude

2014-09-01

Despite the important growth of ab initio and computational techniques, ligand field theory in molecular science or crystal field theory in condensed matter offers the most intuitive way to calculate multiplet energy levels arising from systems with open shells d and/or f electrons. Over the past decade we have developed a ligand field treatment of inorganic molecular modelling taking advantage of the dominant localization of the frontier orbitals within the metal-sphere. This feature, which is observed in any inorganic coordination compound, especially if treated by Density Functional Theory calculation, allows the determination of the electronic structure and properties with a surprising good accuracy. In ligand field theory, the theoretical concepts consider only a single atom center; and treat its interaction with the chemical environment essentially as a perturbation. Therefore success in the simple ligand field theory is no longer questionable, while the more accurate molecular orbital theory does in general over-estimate the metal-ligand covalence, thus yields wave functions that are too delocalized. Although LF theory has always been popular as a semi-empirical method when dealing with molecules of high symmetry e.g. cubic symmetry where the number of parameters needed is reasonably small (3 or 5), this is no more the case for molecules without symmetry and involving both an open d- and f-shell (# parameters ∼90). However, the combination of LF theory and Density Functional (DF) theory that we introduced twenty years ago can easily deal with complex molecules of any symmetry with two and more open shells. The accuracy of these predictions from 1(st) principles achieves quite a high accuracy (<5%) in terms of states energies. Hence, this approach is well suited to predict the magnetic and photo-physical properties arbitrary molecules and materials prior to their synthesis, which is the ultimate goal of each computational chemist. We will illustrate the performance of LFDFT for the design of phosphors that produces light similar to our sun and predict the magnetic anisotropy energy of single ion magnets.
Vibration and bending behavior of functionally graded nanocomposite doubly-curved shallow shells reinforced by graphene nanoplatelets

NASA Astrophysics Data System (ADS)

Wang, Aiwen; Chen, Hongyan; Hao, Yuxin; Zhang, Wei

2018-06-01

Free vibration and static bending of functionally graded (FG) graphene nanoplatelet (GPL) reinforced composite doubly-curved shallow shells with three distinguished distributions are analyzed. Material properties with gradient variation in the thickness aspect are evaluated by the modified Halpin-Tsai model. Mathematical model of the simply supported doubly-curved shallow shells rests upon Hamilton Principle and a higher order shear deformation theory (HSDT). The free vibration frequencies and bending deflections are gained by taking into account Navier technique. The agreement between the obtained results and ANSYS as well as the prior results in the open literature verifies the accuracy of the theory in this article. Further, parametric studies are accomplished to highlight the significant influence of GPL distribution patterns and weight fraction, stratification number, dimensions of GPLs and shells on the mechanical behavior of the system.
Why Do Silver Trimers Intercalated in DNA Exhibit Unique Nonlinear Properties That Are Promising for Applications?

PubMed

Bonačić-Koutecký, Vlasta; Perić, Martina; Sanader, Željka

2018-05-17

Our investigation of one-photon absorption (OPA) and nonlinear optical (NLO) properties such as two-photon absorption (TPA) of silver trimer intercalated in DNA based on TDDFT approach allowed us to propose a mechanism responsible for large TPA cross sections of such NLO-phores. We present a concept that illustrates the key role of quantum cluster as well as of nucleotide bases from the immediate neighborhood. For this purpose, different surroundings consisting of guanine-cytosine and adenine-thymine such as (GCGC) and (ATAT) have been investigated that are exhibiting substantially different values of TPA cross sections. This has been confirmed by extending the immediate surroundings as well as using the two-layer quantum mechanics/molecular mechanics (QM/MM) approach. We focus on the cationic closed-shell system and illustrate that the neutral open-shell system shifts OPA spectra into the NIR regime, which is suitable for applications. Thus, in this contribution, we propose novel NLO-phores inducing large TPA cross sections, opening the route for multiphoton imaging.
Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR Observables.

PubMed

Soncini, Alessandro

2007-11-01

The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin-orbit coupling (e.g., for organic radicals) is analyzed in terms of spin and charge current density vector fields. The ab initio calculation of the spin and charge current density response has been implemented at the Restricted Open-Shell Hartree-Fock, Unrestricted Hartree-Fock, and unrestricted GGA-DFT level of theory. On the basis of this formalism, we introduce the definition of nuclear hyperfine coupling density, a scalar function of position providing a partition of the EPR observable over the molecular domain. Ab initio maps of spin and charge current density and hyperfine coupling density for small radicals are presented and discussed in order to illustrate the interpretative advantages of the newly introduced approach. Recent NMR experiments providing evidence for the existence of diatropic ring currents in the open-shell singlet pancake-bonded dimer of the neutral phenalenyl radical are directly assessed via the visualization of the induced current density.
Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, Alex Blair; Ballas, Gary J.

1998-01-01

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening.
Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, A.B.; Ballas, G.J.

1998-02-24

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening. 5 figs.
Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene.

PubMed

Huang, Rui; Phan, Hoa; Herng, Tun Seng; Hu, Pan; Zeng, Wangdong; Dong, Shao-Qiang; Das, Soumyajit; Shen, Yongjia; Ding, Jun; Casanova, David; Wu, Jishan

2016-08-17

Higher order acenes (i.e., acenes longer than pentacene) and extended zethrenes (i.e., zethrenes longer than zethrene) are theoretically predicted to have an open-shell singlet ground state, and the radical character is supposed to increase with extension of molecular size. The increasing radical character makes the synthesis of long zethrenes and acenes very challenging, and so far, the longest reported zethrene and acene derivatives are octazethrene and nonacene, respectively. In addition, there is a lack of fundamental understanding of the differences between these two closely related open-shell singlet systems. In this work, we report the first synthesis of a challenging nonazethrene derivative, HR-NZ, and its full structural and physical characterizations including variable temperature NMR, ESR, SQUID, UV-vis-NIR absorption and electrochemical measurements. Compound HR-NZ has an open-shell singlet ground state with a moderate diradical character (y0 = 0.48 based on UCAM-B3LYP calculation) and a small singlet-triplet gap (ΔES-T = -5.2 kcal/mol based on SQUID data), thus showing magnetic activity at room temperature. It also shows amphoteric redox behavior, with a small electrochemical energy gap (1.33 eV). Its electronic structure and physical properties are compared with those of Anthony's nonacene derivative JA-NA and other zethrene derivatives. A more general comparison between higher order acenes and extended zethrenes was also conducted on the basis of ab initio electronic structure calculations, and it was found that zethrenes and acenes have very different spatial localization of the unpaired electrons. As a result, a faster decrease of singlet-triplet energy gap and a faster increase of radical character with increase of the number of benzenoid rings were observed in zethrene series. Our studies reveal that spatial localization of the frontier molecular orbitals play a very important role on the nature of radical character as well as the excitation energy.
Dynamic model of open shell structures buried in poroelastic soils

NASA Astrophysics Data System (ADS)

Bordón, J. D. R.; Aznárez, J. J.; Maeso, O.

2017-08-01

This paper is concerned with a three-dimensional time harmonic model of open shell structures buried in poroelastic soils. It combines the dual boundary element method (DBEM) for treating the soil and shell finite elements for modelling the structure, leading to a simple and efficient representation of buried open shell structures. A new fully regularised hypersingular boundary integral equation (HBIE) has been developed to this aim, which is then used to build the pair of dual BIEs necessary to formulate the DBEM for Biot poroelasticity. The new regularised HBIE is validated against a problem with analytical solution. The model is used in a wave diffraction problem in order to show its effectiveness. It offers excellent agreement for length to thickness ratios greater than 10, and relatively coarse meshes. The model is also applied to the calculation of impedances of bucket foundations. It is found that all impedances except the torsional one depend considerably on hydraulic conductivity within the typical frequency range of interest of offshore wind turbines.
Inner shell radial pin geometry and mounting arrangement

DOEpatents

Leach, David; Bergendahl, Peter Allen

2002-01-01

Circumferentially spaced arrays of support pins are disposed through access openings in an outer turbine shell and have projections received in recesses in forward and aft sections of an inner turbine shell supported from the outer shell. The projections have arcuate sides in a circumferential direction affording line contacts with the side walls of the recesses and are spaced from end faces of the recesses, enabling radial and axial expansion and contraction of the inner shell relative to the outer shell. All loads are taken up in a tangential direction by the outer shell with the support pins taking no radial loadings.

Self-Assembled Core-Shell CdTe/Poly(3-hexylthiophene) Nanoensembles as Novel Donor-Acceptor Light-Harvesting Systems.

PubMed

Istif, Emin; Kagkoura, Antonia; Hernandez-Ferrer, Javier; Stergiou, Anastasios; Skaltsas, Theodosis; Arenal, Raul; Benito, Ana M; Maser, Wolfgang K; Tagmatarchis, Nikos

2017-12-27

The self-assembly of novel core-shell nanoensembles consisting of regioregular poly(3-hexylthiophene) nanoparticles (P3HT NPs ) of 100 nm as core and semiconducting CdTe quantum dots (CdTe QDs ) as shell with a thickness of a few tens of nanometers was accomplished by employing a reprecipitation approach. The structure, morphology, and composition of CdTe QDs /P3HT NPs nanoensembles were confirmed by high-resolution scanning transmission microscopy and dynamic light-scattering studies. Intimate interface contact between the CdTe QDs shell and the P3HT NPs core leads to the stabilization of the CdTe QDs /P3HT NPs nanoensemble as probed by the steady-state absorption spectroscopy. Effective quenching of the characteristic photoluminescence of CdTe QDs at 555 nm, accompanied by simultaneous increase in emission of P3HT NPs at 660 and 720 nm, reveals photoinduced charge-transfer processes. Probing the redox properties of films of CdTe QDs /P3HT NPs further proves the formation of a stabilized core-shell system in the solid state. Photoelectrochemical assays on CdTe QDs /P3HT NPs films show a reversible on-off photoresponse at a bias voltage of +0.8 V with a 3 times increased photocurrent compared to CdTe QDs . The improved charge separation is directly related to the unique core-shell configuration, in which the outer CdTe QDs shell forces the P3HT NPs core to effectively act as electron acceptor. The creation of novel donor-acceptor core-shell hybrid materials via self-assembly is transferable to other types of conjugated polymers and semiconducting nanoparticles. This work, therefore, opens new pathways for the design of improved optoelectronic devices.
Ecophenotypic plasticity leads to extraordinary gastropod shells found on the “Roof of the World”

PubMed Central

Clewing, Catharina; Riedel, Frank; Wilke, Thomas; Albrecht, Christian

2015-01-01

The often extraordinary shell forms and shapes of gastropods found in palaeolakes, such as the highly diverse Gyraulus fauna of the famous Steinheim Basin, have been puzzling evolutionary biologists for centuries, and there is an ongoing debate whether these aberrant shell forms are indicative of true species (or subspecies) or ecophenotypic morphs. Interestingly, one of the Steinheim Gyraulus morphs – a corkscrew-like open-coiled shell – has a recent analogue in the Lake Bangong drainage system on the western Tibetan Plateau. Therefore, a combination of morphological, molecular, palaeolimnological, and ecological analyses was used in this study to assess whether the extraordinary shell shape in Gyraulus sp. from this drainage system represents a (young) ecophenotypic phenomenon or if it has been genetically fixed over an extended period of time. Our morphological, ecological, and palaeolimnological data suggest that the corkscrew-like specimens remain restricted to a small pond near Lake Bangong with an elevated pH value and that the colonization may have occurred recently. The phylogenetic reconstruction based on two gene fragments shows that these nonplanispiral specimens cluster within the previous described Tibetan Plateau Gyraulus clade N2. A network analysis indicates that some haplotypes are even shared by planispiral and nonplanispiral specimens. Given the ephemerality of the phenomenon, the compact network patterns inferred, the likely young phylogenetic age of the aberrant Gyraulus shells studied, and the ecological peculiarities of the study site, we suggest that the evolution of the aberrant shell forms on the Tibetan Plateau could likely be considered as a rapid ecophenotypic response, possibly induced by ecological stress. This finding may thus have implications for the ongoing debate about the processes that have caused the extraordinary shell diversity in palaeolakes such as the Steinheim Basin. PMID:26306180
Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

NASA Astrophysics Data System (ADS)

Nagai, Hiroshi; Nakano, Masayoshi; Yoneda, Kyohei; Fukui, Hitoshi; Minami, Takuya; Bonness, Sean; Kishi, Ryohei; Takahashi, Hideaki; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith

2009-08-01

Using hybrid density functional theory methods, we investigate the second hyperpolarizabilities ( γ) of hexagonal shaped finite graphene fragments, which are referred to as hexagonal graphene nanoflakes (HGNFs), with two types of edge shapes: zigzag (Z) and armchair (A) edges. It is found that Z-HGNF, which gives intermediate diradical characters ( y), exhibits about 3.3 times larger orthogonal components of γ ( γ xxxx = γ yyyy in this case) than A-HGNF, which gives zero y value (closed-shell system). The γ density analysis reveals that this enhancement originates in the significant contribution of γ densities on edge regions in Z-HGNF. These observations strongly indicate that Z-HGNF is a promising candidate of open-shell singlet NLO systems.
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

NASA Astrophysics Data System (ADS)

Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank

2011-12-01

A production level implementation of the high-spin open-shell (spin unrestricted) single reference coupled pair, quadratic configuration interaction and coupled cluster methods with up to doubly excited determinants in the framework of the local pair natural orbital (LPNO) concept is reported. This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009), 10.1063/1.3086717; F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009), 10.1063/1.3173827]. The internal space is spanned by localized orbitals, while the external space for each electron pair is represented by a truncated PNO expansion. The laborious integral transformation associated with the large number of PNOs becomes feasible through the extensive use of density fitting (resolution of the identity (RI)) techniques. Technical complications arising for the open-shell case and the use of quasi-restricted orbitals for the construction of the reference determinant are discussed in detail. As in the closed-shell case, only three cutoff parameters control the average number of PNOs per electron pair, the size of the significant pair list, and the number of contributing auxiliary basis functions per PNO. The chosen threshold default values ensure robustness and the results of the parent canonical methods are reproduced to high accuracy. Comprehensive numerical tests on absolute and relative energies as well as timings consistently show that the outstanding performance of the LPNO methods carries over to the open-shell case with minor modifications. Finally, hyperfine couplings calculated with the variational LPNO-CEPA/1 method, for which a well-defined expectation value type density exists, indicate the great potential of the LPNO approach for the efficient calculation of molecular properties.
49 CFR 177.837 - Class 3 materials.

Code of Federal Regulations, 2011 CFR

2011-10-01

... through an open filling hole, one end of a bond wire shall be connected to the stationary system piping or integrally connected steel framing, and the other end to the shell of the cargo tank to provide a continuous... after the last filling hole has been closed. Additional bond wires are not needed around All-Metal...
49 CFR 177.837 - Class 3 materials.

Code of Federal Regulations, 2010 CFR

2010-10-01

... through an open filling hole, one end of a bond wire shall be connected to the stationary system piping or integrally connected steel framing, and the other end to the shell of the cargo tank to provide a continuous... after the last filling hole has been closed. Additional bond wires are not needed around All-Metal...
Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

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

Pathak, Himadri, E-mail: hmdrpthk@gmail.com; Sasmal, Sudip, E-mail: sudipsasmal.chem@gmail.com; Vaval, Nayana

2016-08-21

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximationsmore » in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations.« less
An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

PubMed

Datta, Dipayan; Mukherjee, Debashis

2009-07-28

In this paper, we present a comprehensive account of an explicitly spin-free compact state-universal multireference coupled cluster (CC) formalism for computing the state energies of simple open-shell systems, e.g., doublets and biradicals, where the target open-shell states can be described by a few configuration state functions spanning a model space. The cluster operators in this formalism are defined in terms of the spin-free unitary generators with respect to the common closed-shell component of all model functions (core) as vacuum. The spin-free cluster operators are either closed-shell-like n hole-n particle excitations (denoted by T(mu)) or involve excitations from the doubly occupied (nonvalence) orbitals to the singly occupied (valence) orbitals (denoted by S(e)(mu)). In addition, there are cluster operators with exchange spectator scatterings involving the valence orbitals (denoted by S(re)(mu)). We propose a new multireference cluster expansion ansatz for the wave operator with the above generally noncommuting cluster operators which essentially has the same physical content as the Jeziorski-Monkhorst ansatz with the commuting cluster operators defined in the spin-orbital basis. The T(mu) operators in our ansatz are taken to commute with all other operators, while the S(e)(mu) and S(re)(mu) operators are allowed to contract among themselves through the spectator valence orbitals. An important innovation of this ansatz is the choice of an appropriate automorphic factor accompanying each contracted composite of cluster operators in order to ensure that each distinct excitation generated by this composite appears only once in the wave operator. The resulting CC equations consist of two types of terms: a "direct" term and a "normalization" term containing the effective Hamiltonian operator. It is emphasized that the direct term is almost quartic in the cluster amplitudes, barring only a handful of terms and termination of the normalization term depends on the valence rank of the effective Hamiltonian operator and the excitation rank of the cluster operators at which the theory is truncated. Illustrative applications are presented by computing the state energies of neutral doublet radicals and doublet molecular cations and ionization energies of neutral molecules and comparing our results with the other open-shell CC theories, benchmark full CI results (when available) in the same basis, and the experimental results. Highly encouraging results show the efficacy of the method.
Switchable Opening and Closing of a Liquid Marble via Ultrasonic Levitation.

PubMed

Zang, Duyang; Li, Jun; Chen, Zhen; Zhai, Zhicong; Geng, Xingguo; Binks, Bernard P

2015-10-27

Liquid marbles have promising applications in the field of microreactors, where the opening and closing of their surfaces plays a central role. We have levitated liquid water marbles using an acoustic levitator and, thereby, achieved the manipulation of the particle shell in a controlled manner. Upon increasing the sound intensity, the stable levitated liquid marble changes from a quasi-sphere to a flattened ellipsoid. Interestingly, a cavity on the particle shell can be produced on the polar areas, which can be completely healed when decreasing the sound intensity, allowing it to serve as a microreactor. The integral of the acoustic radiation pressure on the part of the particle surface protruding into air is responsible for particle migration from the center of the liquid marble to the edge. Our results demonstrate that the opening and closing of the liquid marble particle shell can be conveniently achieved via acoustic levitation, opening up a new possibility to manipulate liquid marbles coated with non-ferromagnetic particles.
Molecular Electronic Terms and Molecular Orbital Configurations.

ERIC Educational Resources Information Center

Mazo, R. M.

1990-01-01

Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)
Koopmans' theorem in the Hartree-Fock method. General formulation

NASA Astrophysics Data System (ADS)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
Apparatus and methods for installing, removing and adjusting an inner turbine shell section relative to an outer turbine shell section

DOEpatents

Leach, David; Bergendahl, Peter Allen; Waldo, Stuart Forrest; Smith, Robert Leroy; Phelps, Robert Kim

2001-01-01

A turbine includes upper and lower inner shell sections mounting the nozzles and shrouds and which inner shell is supported by pins secured to a surrounding outer shell. To disassemble the turbine for access to the inner shell sections and rotor, an alignment fixture is secured to the lower outer shell section and has pins engaging the inner shell section. To disassemble the turbine, the inner shell weight is transferred to the lower outer shell section via the alignment fixture and cradle pins. Roller assemblies are inserted through access openings vacated by support pins to permit rotation of the lower inner shell section out of and into the lower outer shell section during disassembly and assembly. The alignment fixture includes adjusting rods for adjusting the inner shell axially, vertically, laterally and about a lateral axis. A roller over-cage is provided to rotate the inner shell and a dummy shell to facilitate assembly and disassembly in the field.
7 CFR 51.2123 - Foreign material.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Standards for Grades of Shelled Almonds Definitions § 51.2123 Foreign material. Foreign material means pieces of shell, hulls or other foreign matter which will not pass through a round opening 8/64 of an...
Rigid removable cover for dorsal wound protection and tube fixation in pigs.

PubMed

Stynes, G D; Kiroff, G K; Morrison, W A; Edwards, G A; Page, R S; Kirkland, M A

2016-04-01

To report the design and benefits of a rigid polyethylene cover 'shell' for the protection of dorsal torso wounds and tube fixation in pigs. Open C-shaped polyethylene shells were designed to protect wounds and dressings on the dorsum of pigs used in research into negative pressure dressing-assisted wound healing. The shells were designed to resist trauma and contamination, to be comfortable and expansible, and to facilitate tube fixation and management. Strap fixation was optimised during experimentation. Efficacy was assessed by direct observation of dressing and wound protection, tube integrity and by macroscopic and microscopic assessments of wound healing. The shells effectively protected the wounds against blunt and sharp trauma, were simple to remove and reapply, were well tolerated and allowed for growth of the pigs. Circumferential neck straps attached by lateral straps to the shells proved critical. There was no wound infection or inflammation underlying the shells. Porting tubing via mid-dorsal holes in the shells and affixing the tubing just cranial to these holes prevented tube damage and traction, permitted tube management from outside the cages and allowed the pigs to move freely without becoming entangled. These shells effectively protected dorsal skin wounds and dressings, prevented tube damage and facilitated tube management in pigs. Similar systems may be useful for other production animals for wound management and for tube management with negative pressure wound healing, drain tubes or the delivery of nutrition, fluids or medications. © 2016 Australian Veterinary Association.
Electrochemical Properties of Boron-Doped Fullerene Derivatives for Lithium-Ion Battery Applications.

PubMed

Sood, Parveen; Kim, Ki Chul; Jang, Seung Soon

2018-03-19

The high electron affinity of fullerene C 60 coupled with the rich chemistry of carbon makes it a promising material for cathode applications in lithium-ion batteries. Since boron has one electron less than carbon, the presence of boron on C 60 cages is expected to generate electron deficiency in C 60 , and thereby to enhance its electron affinity. By using density functional theory (DFT), we studied the redox potentials and electronic properties of C 60 and C 59 B. We have found that doping C 60 with one boron atom results in a substantial increase in redox potential from 2.462 V to 3.709 V, which was attributed to the formation of an open shell system. We also investigated the redox and electronic properties of C 59 B functionalized with various redox-active oxygen containing functional groups (OCFGs). For the combination of functionalization with OCFGs and boron doping, it is found that the enhancement of redox potential is reduced, which is mainly attributed to the open shell structure being changed to a closed-shell one. Nevertheless, the redox potentials are still higher than that of pristine C 60 . From the observation that the lowest unoccupied molecular orbital of closed-shell OCFG- functionalized C 59 B is correlated well with the redox potential, it was confirmed that the spin state is crucial to be considered to understand the relationship between electronic structure and redox properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
An unusual occurrence of Nautilus macromphalus in a cenote in the Loyalty Islands (New Caledonia).

PubMed

Landman, Neil H; Mapes, Royal H; Cochran, J Kirk; Lignier, Vincent; Hembree, Daniel I; Goiran, Claire; Folcher, Eric; Brunet, Philippe

2014-01-01

Exploration of a landlocked cenote on Lifou (Loyalty Islands) revealed 37 shells of the cephalopod Nautilus macromphalus Sowerby, 1849, in saltwater on the cenote floor, approximately 40 m below the water surface. The occurrence of these shells is unusual because N. macromphalus is restricted to the open marine waters surrounding the island. All of the shells are mature, and nearly all of them are unbroken, with faded red-brown color stripes. We analyzed seven shells to determine their age. Radiocarbon dating yielded ages of 6380±30 to 7095±30 y BP. The 238U-series radionuclides 210Pb (half-life = 22.3 y) and 226Ra (half-life = 1600 y) also were measured. Two of the samples showed radioactive equilibrium between the nuclides, consistent with the old radiocarbon dates, but the other five samples showed excess 210Pb. When corrected for radioactive decay, the 226Ra activities were much greater than those found in living Nautilus. We conclude that exposure to high activities of 222Rn and 226Ra in the salty groundwater of the cenote altered the activities originally incorporated into the shells. Human placement of the shells in the cavity is rejected based on their radiocarbon age and the geometry of the cenote. The most probable explanation is that the animals entered the flooded karstic system through a connection on the seaward side at approximately 7,000 y BP, during an interval of slowly rising sea level. Unable to find an exit and/or due to anoxic bottom waters, the animals were trapped and died inside. The open connection with the sea persisted for ∼700 y, but after ∼6400 y BP, the connection was lost, probably due to a roof collapse. This is a rare example of Nautilus in a karstic coastal basin and provides a minimum age for the appearance of N. macromphalus in the Loyalty Islands.
An Unusual Occurrence of Nautilus macromphalus in a Cenote in the Loyalty Islands (New Caledonia)

PubMed Central

Landman, Neil H.; Mapes, Royal H.; Cochran, J. Kirk; Lignier, Vincent; Hembree, Daniel I.; Goiran, Claire; Folcher, Eric; Brunet, Philippe

2014-01-01

Exploration of a landlocked cenote on Lifou (Loyalty Islands) revealed 37 shells of the cephalopod Nautilus macromphalus Sowerby, 1849, in saltwater on the cenote floor, approximately 40 m below the water surface. The occurrence of these shells is unusual because N. macromphalus is restricted to the open marine waters surrounding the island. All of the shells are mature, and nearly all of them are unbroken, with faded red-brown color stripes. We analyzed seven shells to determine their age. Radiocarbon dating yielded ages of 6380±30 to 7095±30 y BP. The 238U-series radionuclides 210Pb (half-life = 22.3 y) and 226Ra (half-life = 1600 y) also were measured. Two of the samples showed radioactive equilibrium between the nuclides, consistent with the old radiocarbon dates, but the other five samples showed excess 210Pb. When corrected for radioactive decay, the 226Ra activities were much greater than those found in living Nautilus. We conclude that exposure to high activities of 222Rn and 226Ra in the salty groundwater of the cenote altered the activities originally incorporated into the shells. Human placement of the shells in the cavity is rejected based on their radiocarbon age and the geometry of the cenote. The most probable explanation is that the animals entered the flooded karstic system through a connection on the seaward side at approximately 7,000 y BP, during an interval of slowly rising sea level. Unable to find an exit and/or due to anoxic bottom waters, the animals were trapped and died inside. The open connection with the sea persisted for ∼700 y, but after ∼6400 y BP, the connection was lost, probably due to a roof collapse. This is a rare example of Nautilus in a karstic coastal basin and provides a minimum age for the appearance of N. macromphalus in the Loyalty Islands. PMID:25470257
Recombination of open-f-shell tungsten ions

NASA Astrophysics Data System (ADS)

Krantz, C.; Badnell, N. R.; Müller, A.; Schippers, S.; Wolf, A.

2017-03-01

We review experimental and theoretical efforts aimed at a detailed understanding of the recombination of electrons with highly charged tungsten ions characterised by an open 4f sub-shell. Highly charged tungsten occurs as a plasma contaminant in ITER-like tokamak experiments, where it acts as an unwanted cooling agent. Modelling of the charge state populations in a plasma requires reliable thermal rate coefficients for charge-changing electron collisions. The electron recombination of medium-charged tungsten species with open 4f sub-shells is especially challenging to compute reliably. Storage-ring experiments have been conducted that yielded recombination rate coefficients at high energy resolution and well-understood systematics. Significant deviations compared to simplified, but prevalent, computational models have been found. A new class of ab initio numerical calculations has been developed that provides reliable predictions of the total plasma recombination rate coefficients for these ions.
rPM6 parameters for phosphorous and sulphur-containing open-shell molecules

NASA Astrophysics Data System (ADS)

Saito, Toru; Takano, Yu

2018-03-01

In this article, we have introduced a reparameterisation of PM6 (rPM6) for phosphorus and sulphur to achieve a better description of open-shell species containing the two elements. Two sets of the parameters have been optimised separately using our training sets. The performance of the spin-unrestricted rPM6 (UrPM6) method with the optimised parameters is evaluated against 14 radical species, which contain either phosphorus or sulphur atom, comparing with the original UPM6 and the spin-unrestricted density functional theory (UDFT) methods. The standard UPM6 calculations fail to describe the adiabatic singlet-triplet energy gaps correctly, and may cause significant structural mismatches with UDFT-optimised geometries. Leaving aside three difficult cases, tests on 11 open-shell molecules strongly indicate the superior performance of UrPM6, which provides much better agreement with the results of UDFT methods for geometric and electronic properties.
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. III. Systems of noninteracting electrons.

PubMed

Kutzelnigg, Werner; Mukherjee, Debashis

2004-04-22

We analyze the structure and the solutions of the irreducible k-particle Brillouin conditions (IBCk) and the irreducible contracted Schrödinger equations (ICSEk) for an n-electron system without electron interaction. This exercise is very instructive in that it gives one both the perspective and the strategies to be followed in applying the IBC and ICSE to physically realistic systems with electron interaction. The IBC1 leads to a Liouville equation for the one-particle density matrix gamma1=gamma, consistent with our earlier analysis that the IBC1 holds both for a pure and an ensemble state. The IBC1 or the ICSE1 must be solved subject to the constraints imposed by the n-representability condition, which is particularly simple for gamma. For a closed-shell state gamma is idempotent, i.e., all natural spin orbitals (NSO's) have occupation numbers 0 or 1, and all cumulants lambdak with k> or =2 vanish. For open-shell states there are NSO's with fractional occupation number, and at the same time nonvanishing elements of lambda2, which are related to spin and symmetry coupling. It is often useful to describe an open-shell state by a totally symmetric ensemble state. If one wants to treat a one-particle perturbation by means of perturbation theory, this mainly as a run-up for the study of a two-particle perturbation, one is faced with the problem that the perturbation expansion of the Liouville equation gives information only on the nondiagonal elements (in a basis of the unperturbed states) of gamma. There are essentially three possibilities to construct the diagonal elements of gamma: (i) to consider the perturbation expansion of the characteristic polynomial of gamma, especially the idempotency for closed-shell states, (ii) to rely on the ICSE1, which (at variance with the IBC1) also gives information on the diagonal elements, though not in a very efficient manner, and (iii) to formulate the perturbation theory in terms of a unitary transformation in Fock space. The latter is particularly powerful, especially, when one wishes to study realistic Hamiltonians with a two-body interaction. (c) 2004 American Institute of Physics

Flexible configuration-interaction shell-model many-body solver

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

Johnson, Calvin W.; Ormand, W. Erich; McElvain, Kenneth S.

BIGSTICK Is a flexible configuration-Interaction open-source shell-model code for the many-fermion problem In a shell model (occupation representation) framework. BIGSTICK can generate energy spectra, static and transition one-body densities, and expectation values of scalar operators. Using the built-in Lanczos algorithm one can compute transition probabflity distributions and decompose wave functions into components defined by group theory.
76 FR 18684 - Endangered and Threatened Wildlife and Plants; 12-Month Finding on a Petition To List the...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-05

... shell spire, degree of carination (i.e., presence and size of a keel or ridge around the outside whorl of the shell), width of umbilicus (i.e., the ventral opening formed in the center of the whorls), and color (Pilsbry 1939, p. 415). Shell morphology is plastic (variable in response to environmental...
Open source integrated modeling environment Delta Shell

NASA Astrophysics Data System (ADS)

Donchyts, G.; Baart, F.; Jagers, B.; van Putten, H.

2012-04-01

In the last decade, integrated modelling has become a very popular topic in environmental modelling since it helps solving problems, which is difficult to model using a single model. However, managing complexity of integrated models and minimizing time required for their setup remains a challenging task. The integrated modelling environment Delta Shell simplifies this task. The software components of Delta Shell are easy to reuse separately from each other as well as a part of integrated environment that can run in a command-line or a graphical user interface mode. The most components of the Delta Shell are developed using C# programming language and include libraries used to define, save and visualize various scientific data structures as well as coupled model configurations. Here we present two examples showing how Delta Shell simplifies process of setting up integrated models from the end user and developer perspectives. The first example shows coupling of a rainfall-runoff, a river flow and a run-time control models. The second example shows how coastal morphological database integrates with the coastal morphological model (XBeach) and a custom nourishment designer. Delta Shell is also available as open-source software released under LGPL license and accessible via http://oss.deltares.nl.
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.
Multiple piece turbine airfoil

DOEpatents

Kimmel, Keith D; Wilson, Jr., Jack W.

2010-11-02

A turbine airfoil, such as a rotor blade or a stator vane, for a gas turbine engine, the airfoil formed as a shell and spar construction with a plurality of dog bone struts each mounted within openings formed within the shell and spar to allow for relative motion between the spar and shell in the airfoil chordwise direction while also forming a seal between adjacent cooling channels. The struts provide the seal as well as prevent bulging of the shell from the spar due to the cooling air pressure.
On the Stark effect in open shell complexes exhibiting partially quenched electronic angular momentum: Infrared laser Stark spectroscopy of OH–C 2H 2, OH–C 2H 4, and OH–H 2O

DOE PAGES

Moradi, Christopher P.; Douberly, Gary E.

2015-06-22

The Stark effect is considered for polyatomic open shell complexes that exhibit partially quenched electronic angular momentum. Matrix elements of the Stark Hamiltonian represented in a parity conserving Hund's case (a) basis are derived for the most general case, in which the permanent dipole moment has projections on all three inertial axes of the system. Transition intensities are derived, again for the most general case, in which the laser polarization has projections onto axes parallel and perpendicular to the Stark electric field, and the transition dipole moment vector is projected onto all three inertial axes in the molecular frame. Asmore » a result, simulations derived from this model are compared to experimental rovibrational Stark spectra of OH-C 2H 2, OH-C 2H 4, and OH-H 2O complexes formed in helium nanodroplets.« less
Core/multishell nanowire heterostructures as multicolor, high-efficiency light-emitting diodes.

PubMed

Qian, Fang; Gradecak, Silvija; Li, Yat; Wen, Cheng-Yen; Lieber, Charles M

2005-11-01

We report the growth and characterization of core/multishell nanowire radial heterostructures, and their implementation as efficient and synthetically tunable multicolor nanophotonic sources. Core/multishell nanowires were prepared by metal-organic chemical vapor deposition with an n-GaN core and InxGa1-xN/GaN/p-AlGaN/p-GaN shells, where variation of indium mole fraction is used to tune emission wavelength. Cross-sectional transmission electron microscopy studies reveal that the core/multishell nanowires are dislocation-free single crystals with a triangular morphology. Energy-dispersive X-ray spectroscopy clearly shows shells with distinct chemical compositions, and quantitatively confirms that the thickness and composition of individual shells can be well controlled during synthesis. Electrical measurements show that the p-AlGaN/p-GaN shell structure yields reproducible hole conduction, and electroluminescence measurements demonstrate that in forward bias the core/multishell nanowires function as light-emitting diodes, with tunable emission from 365 to 600 nm and high quantum efficiencies. The ability to synthesize rationally III-nitride core/multishell nanowire heterostructures opens up significant potential for integrated nanoscale photonic systems, including multicolor lasers.
Theory and practice of uncommon molecular electronic configurations.

PubMed

Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

2015-01-01

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.
First-principle interaction potentials for metastable He(3S) and Ne(3P) with closed-shell molecules: Application to Penning-ionizing systems

NASA Astrophysics Data System (ADS)

Hapka, Michał; Chałasiński, Grzegorz; Kłos, Jacek; Żuchowski, Piotr S.

2013-07-01

We present new interaction potential curves, calculated from first-principles, for the He(3S, 1s12s1)⋯H2 and He(3S)⋯Ar systems, relevant in recent Penning ionization experiments of Henson et al. [Science 338, 234 (2012), 10.1126/science.1229141]. Two different approaches were applied: supermolecular using coupled cluster (CC) theory and perturbational within symmetry-adapted perturbation theory (SAPT). Both methods gave consistent results, and the potentials were used to study the elastic scattering and determine the positions of shape resonances for low kinetic energy (up to 1 meV). We found a good agreement with the experiment. In addition, we investigated two other dimers composed of metastable Ne (3P, 2p53s1) and ground state He and Ar atoms. For the Ne(3P)⋯He system, a good agreement between CC and SAPT approaches was obtained. The Ne(3P)⋯Ar dimer was described only with SAPT, as CC gave divergent results. Ne* systems exhibit extremely small electronic orbital angular momentum anisotropy of the potentials. We attribute this effect to screening of an open 2p shell by a singly occupied 3s shell.
Site-resolved imaging of a bosonic Mott insulator using ytterbium atoms

NASA Astrophysics Data System (ADS)

Miranda, Martin; Inoue, Ryotaro; Tambo, Naoki; Kozuma, Mikio

2017-10-01

We demonstrate site-resolved imaging of a strongly correlated quantum system without relying on laser cooling techniques during fluorescence imaging. We observe the formation of Mott shells in the insulating regime and realize thermometry in an atomic cloud. This work proves the feasibility of the noncooled approach and opens the door to extending the detection technology to new atomic species.
Open sd-shell nuclei from first principles

DOE PAGES

Jansen, Gustav R.; Signoracci, Angelo J.; Hagen, Gaute; ...

2016-07-05

We extend the ab initio coupled-cluster effective interaction (CCEI) method to open-shell nuclei with protons and neutrons in the valence space, and compute binding energies and excited states of isotopes of neon and magnesium. We employ a nucleon-nucleon and three-nucleon interaction from chiral effective field theory evolved to a lower cutoff via a similarity renormalization group transformation. We find good agreement with experiment for binding energies and spectra, while charge radii of neon isotopes are underestimated. For the deformed nuclei 20Ne and 24Mg we reproduce rotational bands and electric quadrupole transitions within uncertainties estimated from an effective field theory formore » deformed nuclei, thereby demonstrating that collective phenomena in sd-shell nuclei emerge from complex ab initio calculations.« less
Open sd-shell nuclei from first principles

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

Jansen, Gustav R.; Signoracci, Angelo J.; Hagen, Gaute

We extend the ab initio coupled-cluster effective interaction (CCEI) method to open-shell nuclei with protons and neutrons in the valence space, and compute binding energies and excited states of isotopes of neon and magnesium. We employ a nucleon-nucleon and three-nucleon interaction from chiral effective field theory evolved to a lower cutoff via a similarity renormalization group transformation. We find good agreement with experiment for binding energies and spectra, while charge radii of neon isotopes are underestimated. For the deformed nuclei 20Ne and 24Mg we reproduce rotational bands and electric quadrupole transitions within uncertainties estimated from an effective field theory formore » deformed nuclei, thereby demonstrating that collective phenomena in sd-shell nuclei emerge from complex ab initio calculations.« less
Photoionization cross sections for atomic chlorine using an open-shell random phase approximation

NASA Technical Reports Server (NTRS)

Starace, A. F.; Armstrong, L., Jr.

1975-01-01

The use of the Random Phase Approximation with Exchange (RPAE) for calculating partial and total photoionization cross sections and photoelectron angular distributions for open shell atoms is examined for atomic chlorine. Whereas the RPAE corrections in argon (Z=18) are large, it is found that those in chlorine (Z=17) are much smaller due to geometric factors. Hartree-Fock calculations with and without core relaxation are also presented. Sizable deviations from the close coupling results of Conneely are also found.
Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Bozkaya, Uǧur

2013-09-01

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)], 10.1063/1.3665134 are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ _{ab}^{ij(1)} = t_{ij}^{ab(1)} and λ _{ab}^{ij(2)} = t_{ij}^{ab(2)}. Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ˜4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.
Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

PubMed

Bozkaya, Uğur

2013-09-14

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ(ab)(ij(1))=t(ij)(ab(1)) and λ(ab)(ij(2))=t(ij)(ab(2)). Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ~4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.
Enceladus's crust as a non-uniform thin shell: I tidal deformations

NASA Astrophysics Data System (ADS)

Beuthe, Mikael

2018-03-01

The geologic activity at Enceladus's south pole remains unexplained, though tidal deformations are probably the ultimate cause. Recent gravity and libration data indicate that Enceladus's icy crust floats on a global ocean, is rather thin, and has a strongly non-uniform thickness. Tidal effects are enhanced by crustal thinning at the south pole, so that realistic models of tidal tectonics and dissipation should take into account the lateral variations of shell structure. I construct here the theory of non-uniform viscoelastic thin shells, allowing for depth-dependent rheology and large lateral variations of shell thickness and rheology. Coupling to tides yields two 2D linear partial differential equations of the fourth order on the sphere which take into account self-gravity, density stratification below the shell, and core viscoelasticity. If the shell is laterally uniform, the solution agrees with analytical formulas for tidal Love numbers; errors on displacements and stresses are less than 5% and 15%, respectively, if the thickness is less than 10% of the radius. If the shell is non-uniform, the tidal thin shell equations are solved as a system of coupled linear equations in a spherical harmonic basis. Compared to finite element models, thin shell predictions are similar for the deformations due to Enceladus's pressurized ocean, but differ for the tides of Ganymede. If Enceladus's shell is conductive with isostatic thickness variations, surface stresses are approximately inversely proportional to the local shell thickness. The radial tide is only moderately enhanced at the south pole. The combination of crustal thinning and convection below the poles can amplify south polar stresses by a factor of 10, but it cannot explain the apparent time lag between the maximum plume brightness and the opening of tiger stripes. In a second paper, I will study the impact of a non-uniform crust on tidal dissipation.
Discussion on Microwave-Matter Interaction Mechanisms by In Situ Observation of "Core-Shell" Microstructure during Microwave Sintering.

PubMed

Liu, Wenchao; Xu, Feng; Li, Yongcun; Hu, Xiaofang; Dong, Bo; Xiao, Yu

2016-02-23

This research aims to deepen the understanding of the interaction mechanisms between microwave and matter in a metal-ceramic system based on in situ synchrotron radiation computed tomography. A special internal "core-shell" microstructure was discovered for the first time and used as an indicator for the interaction mechanisms between microwave and matter. Firstly, it was proved that the microwave magnetic field acted on metal particles by way of inducing an eddy current in the surface of the metal particles, which led to the formation of a "core-shell" microstructure in the metal particles. On this basis, it was proposed that the ceramic particles could change the microwave field and open a way for the microwave, thereby leading to selective heating in the region around the ceramic particles, which was verified by the fact that all the "core-shell" microstructure was located around ceramic particles. Furthermore, it was indicated that the ceramic particles would gather the microwaves, and might lead to local heating in the metal-ceramic contact region. The focusing of the microwave was proved by the quantitative analysis of the evolution rate of the "core-shell" microstructure in a different region. This study will help to reveal the microwave-matter interaction mechanisms during microwave sintering.
Transition-Metal Nitride Core@Noble-Metal Shell Nanoparticles as Highly CO Tolerant Catalysts

DOE PAGES

Garg, Aaron; Milina, Maria; Ball, Madelyn; ...

2017-05-25

Core–shell architectures offer an effective way to tune and enhance the properties of noble-metal catalysts. Herein, we demonstrate the synthesis of Pt shell on titanium tungsten nitride core nanoparticles (Pt/TiWN) by high temperature ammonia nitridation of a parent core–shell carbide material (Pt/TiWC). X-ray photoelectron spectroscopy revealed significant core-level shifts for Pt shells supported on TiWN cores, corresponding to increased stabilization of the Pt valence d-states. The modulation of the electronic structure of the Pt shell by the nitride core translated into enhanced CO tolerance during hydrogen electrooxidation in the presence of CO. In conclusion, the ability to control shell coveragemore » and vary the heterometallic composition of the shell and nitride core opens up attractive opportunities to synthesize a broad range of new materials with tunable catalytic properties.« less
Transition-Metal Nitride Core@Noble-Metal Shell Nanoparticles as Highly CO Tolerant Catalysts

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

Garg, Aaron; Milina, Maria; Ball, Madelyn

Core–shell architectures offer an effective way to tune and enhance the properties of noble-metal catalysts. Herein, we demonstrate the synthesis of Pt shell on titanium tungsten nitride core nanoparticles (Pt/TiWN) by high temperature ammonia nitridation of a parent core–shell carbide material (Pt/TiWC). X-ray photoelectron spectroscopy revealed significant core-level shifts for Pt shells supported on TiWN cores, corresponding to increased stabilization of the Pt valence d-states. The modulation of the electronic structure of the Pt shell by the nitride core translated into enhanced CO tolerance during hydrogen electrooxidation in the presence of CO. In conclusion, the ability to control shell coveragemore » and vary the heterometallic composition of the shell and nitride core opens up attractive opportunities to synthesize a broad range of new materials with tunable catalytic properties.« less
Free vibration of laminated composite stiffened hyperbolic paraboloid shell panel with cutout

NASA Astrophysics Data System (ADS)

Sahoo, Sarmila

2016-08-01

Composite shell structures are extensively used in aerospace, civil, marine and other engineering applications. In practical civil engineering applications, the necessity of covering large column free open areas is often an issue and hyperbolic paraboloid shells are used as roofing units. Quite often, to save weight and also to provide a facility for inspection, cutouts are provided in shell panels. The paper considers free vibration characteristics of stiffened composite hyperbolic paraboloid shell panel with cutout in terms of natural frequency and mode shapes. A finite element code is developed for the purpose by combining an eight noded curved shell element with a three noded curved beam element. The size of the cutouts and their positions with respect to the shell centre are varied for different edge conditions to arrive at a set of inferences of practical engineering significances.

Improved open-circuit voltage in polymer/oxide-nanoarray hybrid solar cells by formation of homogeneous metal oxide core/shell structures.

PubMed

Wu, Fan; Cui, Qi; Qiu, Zeliang; Liu, Changwen; Zhang, Hui; Shen, Wei; Wang, Mingtai

2013-04-24

Incorporation of vertically aligned nanorod/nanowire arrays of metal oxide (oxide-NAs) with a polymer can produce efficient hybrid solar cells with an ideal bulk-heterojunction architecture. However, polymer/oxide-NAs solar cells still suffer from a rather low (normally, < 0.4 V) open-circuit voltage (Voc). Here we demonstrate, for the first time, a novel strategy to improve the Voc in polymer/oxide-NAs solar cells by formation of homogeneous core/shell structures and reveal the intrinsic principles involved therein. A feasible hydrothermal-solvothermal combined method is developed for preparing homogeneous core/shell nanoarrays of metal oxides with a single-crystalline nanorod as core and the aggregation layer of corresponding metal oxide quantum dots (QDs) as shell, and the shell thickness (L) is easily controlled by the solvothermal reaction time for growing QDs on the nanorod. The core/shell formation dramatically improves the device Voc up to ca. 0.7-0.8 V depending on L. Based on steady-state and dynamic measurements, as well as modeling by space-charge-limited current method, it is found that the improved Voc originates from the up-shifted conduction band edge in the core by the interfacial dipole field resulting from the decreased mobility difference between photogenerated electrons and holes after the shell growth, which increases the energy difference between the quasi-Fermi levels of photogenerated electrons in the core and holes in the polymer for a higher Voc. Our results indicate that increasing Voc by the core/shell strategy seems not to be dependent on the kinds of metal oxides.
Effect of the tiger stripes on the tidal deformation of Enceladus

NASA Astrophysics Data System (ADS)

Soucek, Ondrej; Hron, Jaroslav; Behounkova, Marie; Cadek, Ondrej

2016-10-01

The south polar region of Saturn's moon Enceladus has been subjected to a thorough scientific scrutiny since the Cassini mission discovery of an enigmatic system of fractures informally known as "tiger stripes". This fault system is possibly connected to the internal water ocean and exhibits a striking geological activity manifesting itself in the form of active water geysers on the moon's surface.The effect of the faults on periodic tidal deformation of the moon has so far been neglected because of the difficulties associated with the implementation of fractures in continuum mechanics models. Employing an open source finite element FEniCS package, we provide a numerical estimate of the maximum possible impact of the tiger stripes on the tidal deformation and the heat production in Enceladus's ice shell by representing the faults as narrow zones with negligible frictional and bulk resistance passing vertically through the whole shell.For a uniform ice shell thickness of 25 km, consistent with the recent estimate of libration, and for linear elastic rheology, we demonstrate that the faults can dramatically change the distribution of stress and strain in Enceladus's south polar region, leading to a significant increase of the heat flux and to a complex deformation pattern in this area. We also present preliminary results studying the effects of (i) variable ice-shell thickness, based on the recent topography, gravity and libration inversion model by Čadek et al. (2016) and (ii) Maxwell viscoelastic rheology on the global tidal deformation of the ice shell.O.S. acknowledges support by the Grant Agency of the Czech Republic through the project 15-14263Y.
Bis(aminoaryl) Carbon-Bridged Oligo(phenylenevinylene)s Expand the Limits of Electronic Couplings.

PubMed

Burrezo, Paula Mayorga; Lin, Nai-Ti; Nakabayashi, Koji; Ohkoshi, Shin-Ichi; Calzado, Eva M; Boj, Pedro G; Díaz García, María A; Franco, Carlos; Rovira, Concepciò; Veciana, Jaume; Moos, Michael; Lambert, Christoph; López Navarrete, Juan T; Tsuji, Hayato; Nakamura, Eiichi; Casado, Juan

2017-03-06

Carbon-bridged bis(aminoaryl) oligo(para-phenylenevinylene)s have been prepared and their optical, electrochemical, and structural properties analyzed. Their radical cations are class III and class II mixed-valence systems, depending on the molecular size, and they show electronic couplings which are among the largest for the self-exchange reaction of purely organic molecules. In their dication states, the antiferromagnetic coupling is progressively tuned with size from quinoidal closed-shell to open-shell biradicals. The data prove that the electronic coupling in the radical cations and the singlet-triplet gap in the dications show similar small attenuation factors, thus allowing charge/spin transfer over rather large distances. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Forming H-shaped and barrel-shaped nebulae with interacting jets

NASA Astrophysics Data System (ADS)

Akashi, Muhammad; Bear, Ealeal; Soker, Noam

2018-04-01

We conduct three-dimensional hydrodynamical simulations of two opposite jets with large opening angles launched from a binary stellar system into a previously ejected shell and show that the interaction can form barrel-like and H-like shapes in the descendant nebula. Such features are observed in planetary nebulae (PNe) and supernova remnants. Under our assumption, the dense shell is formed by a short instability phase of the giant star as it interacts with a stellar companion, and the jets are then launched by the companion as it accretes mass through an accretion disc from the giant star. We find that the H-shaped and barrel-shaped morphological features that the jets form evolve with time, and that there are complicated flow patterns, such as vortices, instabilities, and caps moving ahead along the symmetry axis. We compare our numerical results with images of 12 PNe, and show that jet-shell interaction that we simulate can account for the barrel-like or H-like morphologies that are observed in these PNe.
Electromagnetic diagnostic system for the Keda Torus eXperiment

NASA Astrophysics Data System (ADS)

Tu, Cui; Liu, Adi; Li, Zichao; Tan, Mingsheng; Luo, Bing; You, Wei; Li, Chenguang; Bai, Wei; Fu, Chenshuo; Huang, Fangcheng; Xiao, Bingjia; Shen, Biao; Shi, Tonghui; Chen, Dalong; Mao, Wenzhe; Li, Hong; Xie, Jinglin; Lan, Tao; Ding, Weixing; Xiao, Chijin; Liu, Wandong

2017-09-01

A system for electromagnetic measurements was designed and installed on the Keda Torus eXperiment (KTX) reversed field pinch device last year. Although the unique double-C structure of the KTX, which allows the machine to be opened easily without disassembling the poloidal field windings, makes the convenient replacement and modification of the internal inductive coils possible, it can present difficulties in the design of flux coils and magnetic probes at the two vertical gaps. Moreover, the KTX has a composite shell consisting of a 6 mm stainless steel vacuum chamber and a 1.5 mm copper shell, which results in limited space for the installation of saddle sensors. Therefore, the double-C structure and composite shell should be considered, especially during the design and installation of the electromagnetic diagnostic system (EDS). The inner surface of the vacuum vessel includes two types of probes. One type is for the measurement of the global plasma parameters, and the other type is for studying the local behavior of the plasma and operating the new saddle coils. In addition, the probes on the outer surface of the composite shell are used for measurements of eddy currents. Finally, saddle sensors for radial field measurements for feedback control were installed between the conducting shell and the vacuum vessel. The entire system includes approximately 1100 magnetic probes, 14 flux coils, 4 ×26 ×2 saddle sensors, and 16 Rogowski coils. Considering the large number of probes and limited space available in the vacuum vessel, the miniaturization of the probes and optimization of the probe distribution are necessary. In addition, accurate calibration and careful mounting of the probes are also required. The frequency response of the designed magnetic probes is up to 200 kHz, and the resolution is 1 G. The EDS, being spherical and of high precision, is one of the most basic and effective diagnostic tools of the KTX and meets the demands imposed by requirements on basic machine operating information and future studies.
Opposite roles for neuropeptide S in the nucleus accumbens and bed nucleus of the stria terminalis in learned helplessness rats.

PubMed

Shirayama, Yukihiko; Ishima, Tamaki; Oda, Yasunori; Okamura, Naoe; Iyo, Masaomi; Hashimoto, Kenji

2015-09-15

The role of neuropeptide S (NPS) in depression remains unclear. We examined the antidepressant-like effects of NPS infusions into the shell or core regions of the nucleus accumbens (NAc) and into the bed nucleus of the stria terminalis (BNST) of learned helplessness (LH) rats (an animal model of depression). Infusions of NPS (10 pmol/side) into the NAc shell, but not the NAc core and BNST, exerted antidepressant-like effects in the LH paradigm. Implying that behavioral deficits could be improved in the conditioned avoidance test. Coinfusion of SHA68 (an NPS receptor antagonist, 100 pmol/side) with NPS into the NAc shell blocked these effects. In contrast, NPS receptor antagonism by SHA68 in the BNST induced antidepressant-like effects. Infusions of NPS into the NAc shell or SHA68 into the BNST did not produce memory deficits or locomotor activation in the passive avoidance and open field tests. These results suggest that excitatory and inhibitory actions by the NPS system are integral to the depression in LH animals. Copyright © 2015 Elsevier B.V. All rights reserved.
ZnO/ZnSxSe1-x core/shell nanowire arrays as photoelectrodes with efficient visible light absorption

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Zhan, Xueying; Wang, Yajun; Safdar, Muhammad; Niu, Mutong; Zhang, Jinping; Huang, Ying; He, Jun

2012-08-01

ZnO/ZnSxSe1-x core/shell nanowires have been synthesized on n+-type silicon substrate via a two-step chemical vapor deposition method. Transmission electron microscopy reveals that ZnSxSe1-x can be deposited on the entire surface of ZnO nanowire, forming coaxial heterojunction along ZnO nanowire with very smooth shell surface and high shell thickness uniformity. The photoelectrode after deposition of the ternary alloy shell significantly improves visible light absorption efficiency. Electrochemical impedance spectroscopy results explicitly indicate that the introduction of ZnSxSe1-x shell to ZnO nanowires effectively improves the photogenerated charge separation process. Our finding opens up an efficient means for achieving high efficient energy conversion devices.
Tuning the Thermoelectric Properties of a Conducting Polymer through Blending with Open-Shell Molecular Dopants.

PubMed

Tomlinson, Edward P; Willmore, Matthew J; Zhu, Xiaoqin; Hilsmier, Stuart W A; Boudouris, Bryan W

2015-08-26

Polymer thermoelectric devices are emerging as promising platforms by which to convert thermal gradients into electricity directly, and poly(3,4-ethylene dioxythiophene) doped with poly(styrenesulfonate) ( PSS) is a leading candidate in a number of these thermoelectric modules. Here, we implement the stable radical-bearing small molecule 4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl (TEMPO-OH) as an intermolecular dopant in order to tune the electrical conductivity, thermopower, and power factor of PSS thin films. Specifically, we demonstrate that, at moderate loadings (∼2%, by weight) of the open-shell TEMPO-OH molecule, the thermopower of PSS thin films is increased without a marked decline in the electrical conductivity of the material. This effect, in turn, allows for an optimization of the power factor in the composite organic materials, which is a factor of 2 greater than the pristine PSS thin films. Furthermore, because the loading of TEMPO-OH is relatively low, we observe that there is little change in either the crystalline nature or surface topography of the composite films relative to the pristine PSS films. Instead, we determine that the increase in the thermopower is due to the presence of stable radical sites within the PSS that persist despite the highly acidic environment that occurs due to the presence of the poly(styrenesulfonate) moiety. Additionally, the oxidation-reduction-active (redox-active) nature of the TEMPO-OH small molecules provides a means by which to filter charges of different energy values. Therefore, these results demonstrate that a synergistic combination of an open-shell species and a conjugated polymer allows for enhanced thermoelectric properties in macromolecular systems, and as such, it offers the promise of a new design pathway in polymer thermoelectric materials.
Excimers from stable and persistent supramolecular radical-pairs in red/NIR-emitting organic nanoparticles and polymeric films.

PubMed

Blasi, Davide; Nikolaidou, Domna M; Terenziani, Francesca; Ratera, Imma; Veciana, Jaume

2017-03-29

In this work, the luminescence properties of new materials based on open-shell molecular systems are studied. In particular, we prepared polymeric films and organic nanoparticles (ONPs) doped with triphenylmethyl radical molecules. ONPs exhibit a uniform size distribution, spherical morphology and high colloidal stability. The emission spectrum of low-doped ONP suspensions and low-doped films is very similar to the emission spectrum of TTM in solution, while the luminescence lifetime and the luminescence quantum yield (LQY) are highly increased. Increasing the radical doping leads to a progressive decrease of the LQY and the appearance of a new broad excimeric band at longer wavelengths, both for ONPs and films. Thus, not only the luminescence properties were improved, but also the formation of excimers from stable and persistent supramolecular radical-pairs was observed for the first time. The good stability and luminescence properties with emission in the red-NIR region (650-800 nm), together with the open-shell nature of the emitter, make these free-radical excimer-forming materials promising candidates for optoelectronic and bioimaging applications.
In-medium similarity renormalization group for closed and open-shell nuclei

NASA Astrophysics Data System (ADS)

Hergert, H.

2017-02-01

We present a pedagogical introduction to the in-medium similarity renormalization group (IMSRG) framework for ab initio calculations of nuclei. The IMSRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in second-quantized form, which can be implemented with polynomial computational effort. Through suitably chosen generators, it is possible to extract eigenvalues of the Hamiltonian in a given nucleus, or drive the Hamiltonian matrix in configuration space to specific structures, e.g., band- or block-diagonal form. Exploiting this flexibility, we describe two complementary approaches for the description of closed- and open-shell nuclei: the first is the multireference IMSRG (MR-IMSRG), which is designed for the efficient calculation of nuclear ground-state properties. The second is the derivation of non-empirical valence-space interactions that can be used as input for nuclear shell model (i.e., configuration interaction (CI)) calculations. This IMSRG+shell model approach provides immediate access to excitation spectra, transitions, etc, but is limited in applicability by the factorial cost of the CI calculations. We review applications of the MR-IMSRG and IMSRG+shell model approaches to the calculation of ground-state properties for the oxygen, calcium, and nickel isotopic chains or the spectroscopy of nuclei in the lower sd shell, respectively, and present selected new results, e.g., for the ground- and excited state properties of neon isotopes.
Properties of Kilonovae from Dynamical and Post-merger Ejecta of Neutron Star Mergers

NASA Astrophysics Data System (ADS)

Tanaka, Masaomi; Kato, Daiji; Gaigalas, Gediminas; Rynkun, Pavel; Radžiūtė, Laima; Wanajo, Shinya; Sekiguchi, Yuichiro; Nakamura, Nobuyuki; Tanuma, Hajime; Murakami, Izumi; Sakaue, Hiroyuki A.

2018-01-01

Ejected material from neutron star mergers gives rise to electromagnetic emission powered by radioactive decays of r-process nuclei, the so-called kilonova or macronova. While properties of the emission are largely affected by opacities in the ejected material, available atomic data for r-process elements are still limited. We perform atomic structure calculations for r-process elements: Se (Z = 34), Ru (Z = 44), Te (Z = 52), Ba (Z = 56), Nd (Z = 60), and Er (Z = 68). We confirm that the opacities from bound–bound transitions of open f-shell, lanthanide elements (Nd and Er) are higher than those of the other elements over a wide wavelength range. The opacities of open s-shell (Ba), p-shell (Se and Te), and d-shell (Ru) elements are lower than those of open f-shell elements, and their transitions are concentrated in the ultraviolet and optical wavelengths. We show that the optical brightness can be different by > 2 mag depending on the element abundances in the ejecta such that post-merger, lanthanide-free ejecta produce brighter and bluer optical emission. Such blue emission from post-merger ejecta can be observed from the polar directions if the mass of the preceding dynamical ejecta in these regions is small. For the ejecta mass of 0.01 {M}ȯ , observed magnitudes of the blue emission will reach 21.0 mag (100 Mpc) and 22.5 mag (200 Mpc) in the g and r bands within a few days after the merger, which are detectable with 1 m or 2 m class telescopes.
Expanding relativistic shells and gamma-ray burst temporal structure

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

Fenimore, E.E.; Madras, C.D.; Nayakshin, S.

1996-12-01

Many models of gamma-ray bursts (GRBs) involve a shell expanding at extreme relativistic speeds. The shell of material expands in a photon-quiet phase for a period {ital t}{sub 0} and then becomes gamma-ray active, perhaps due to inhomogeneities in the interstellar medium or the generation of shocks. Based on kinematics, we relate the envelope of the emission of the event to the characteristics of the photon-quiet and photon-active phases. We initially assume local spherical symmetry wherein, on average, the same conditions prevail over the shell`s surface within angles the order of {Gamma}{sup {minus}1}, where {Gamma} is the Lorentz factor formore » the bulk motion. The contribution of the curvature to the temporal structure is comparable to the contribution from the overall expansion. As a result, GRB time histories from a shell should have an envelope similar to {open_quotes}FRED{close_quotes} (fast rise, exponential decay) events in which the rise time is related to the duration of the photon-active phase and the fall time is related to the duration of the photon-quiet phase. This result depends only on local spherical symmetry and, since most GRBs do not have such envelopes, we introduce the {open_quotes}shell symmetry{close_quotes} problem: the observed time history envelopes of most GRBs do not agree with that expected for a relativistic expanding shell. Although FREDs have the signature of a relativistic shell, they may not be due to a single shell, as required by some cosmological models. Some FREDs have precursors in which the peaks are separated by more than the expansion time required to explain FRED shape. Such a burst is most likely explained by a central engine; that is, the separation of the multiple peaks occurs because the central site produced multiple releases of energy on timescales comparable to the duration of the event. (Abstract Truncated)« less
Large-Scale Trade in Legally Protected Marine Mollusc Shells from Java and Bali, Indonesia.

PubMed

Nijman, Vincent; Spaan, Denise; Nekaris, K Anne-Isola

2015-01-01

Tropical marine molluscs are traded globally. Larger species with slow life histories are under threat from over-exploitation. We report on the trade in protected marine mollusc shells in and from Java and Bali, Indonesia. Since 1987 twelve species of marine molluscs are protected under Indonesian law to shield them from overexploitation. Despite this protection they are traded openly in large volumes. We collected data on species composition, origins, volumes and prices at two large open markets (2013), collected data from wholesale traders (2013), and compiled seizure data by the Indonesian authorities (2008-2013). All twelve protected species were observed in trade. Smaller species were traded for 32,000 shells valued at USD500,000), chambered nautilus (Nautilus pompilius) (>3,000 shells, USD60,000) and giant clams (Tridacna spp.) (>2,000 shells, USD45,000) were traded in largest volumes. Two-thirds of this trade was destined for international markets, including in the USA and Asia-Pacific region. We demonstrated that the trade in protected marine mollusc shells in Indonesia is not controlled nor monitored, that it involves large volumes, and that networks of shell collectors, traders, middlemen and exporters span the globe. This impedes protection of these species on the ground and calls into question the effectiveness of protected species management in Indonesia; solutions are unlikely to be found only in Indonesia and must involve the cooperation of importing countries.
DNA bases ring-expanded with a cyclopentadiene free radical: a theoretical investigation of building blocks with diradical character.

PubMed

Zhao, Peiwen; Bu, Yuxiang

2016-01-14

In this work, we computationally design radical nucleobases which possess improved electronic properties, especially diradical properties through introducing a cyclopentadiene radical. We predict that the detailed electromagnetic features of base assemblies are based on the orientation of the extra five-membered cyclopentadiene ring. Broken symmetry DFT calculations take into account the relevant structures and properties. Our results reveal that both the radicalized DNA bases and the base pairs formed when they combine with their counterparts remain stable and display larger spin delocalization. The mode of embedding the cyclopentadiene free radical in the structures has some influence on the degree of π-conjugation, which results in various diradical characteristics. Single-layered radical base pairs all have an open-shell singlet ground state, but the energy difference between singlet and triplet is not significant. For two-layered radical base pairs, the situation is more complex. All of them have an open-shell state as their ground state, including an open-shell singlet state and an open-shell triplet state. That is, the majority of radical base pairs possess anti-ferromagnetic or ferromagnetic characteristics. We present here a more in-depth discussion and analyses to study the magnetic characteristics of radical bases and base pairs. As an important factor, two-layered radical base pairs also have been carefully analyzed. We hope that all the measurements and results presented here will stimulate further detailed insights into the related mechanisms in modified DNA bases and the design of better ring-expanded DNA magnetic materials.
Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation.

PubMed

Si, Dejun; Li, Hui

2011-10-14

The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculations are derived and implemented for spin-restricted closed shell (RMP2), Z-averaged spin-restricted open shell (ZAPT2), and spin-unrestricted open shell (UMP2) cases. Using these methods, the geometries of the S(0) ground state and the T(1) state of three nucleobase pairs (guanine-cytosine, adenine-thymine, and adenine-uracil) in the gas phase and aqueous solution phase are optimized. It is found that in both the gas phase and the aqueous solution phase the hydrogen bonds in the T(1) state pairs are weakened by ~1 kcal/mol as compared to those in the S(0) state pairs. © 2011 American Institute of Physics
Heat resistant protective hand covering

NASA Technical Reports Server (NTRS)

Sidman, K. R.; Arons, I. J. (Inventor)

1984-01-01

The heat resistant, protective glove is made up of first and second shell sections which define a palm side and a backside, respectively. The first shell section is made of a twill wave fabric of a temperature-resistant aromatic polyamide fiber. The second shell section is made of a knitted fabric of a temperature-resistant aromatic polyamide fiber. The first and second shell sections are secured to one another, e.g., by sewing, to provide the desired glove configuration and an opening for insertion of the wearer's hand. The protective glove also includes a first liner section which is secured to and overlies the inner surface of the first shell section and is made of a felt fabric of a temperature-resistant aromatic polyamide fiber and has a flame resistant, elastomenic coating on the surface facing and overlying the inner surface of the first shell section.
Dielectric properties of almond shells in the development of radio frequency and microwave pasteurization

USDA-ARS?s Scientific Manuscript database

To develop pasteurization treatments based on radio frequency (RF) or microwave energy, dielectric properties of almond shells were determined using an open-ended coaxial-probe with an impedance analyzer over a frequency range of 10 to 1800 MHz. Both the dielectric constant and loss factor of almond...
Hexakis(3,6-di-tert-butyl-4-oxo-2,5-cyclohexadien-1-ylidene)cyclohexane: Closed-shell [6]Radialene or Open-shell Hexa-radicaloid?

PubMed

Wu, Jishan; Feng, Jiaqi; Gopalakrishna, Tullimilli Y; Phan, Hoa

2018-04-19

We report a star-shaped hexaquinocyclohexane molecule 4c, which turns out to be a closed-shell extended [6]radialene with a twisted-boat conformation according to X-ray crystallographic analysis. It was formed by an unusually slow decay of its in situ generated open-shell valence isomer, the hexa-radicaloid 4o, with a half-life time of about 156 min at room temperature. Reaction progress kinetic analysis revealed a large energy barrier of about 95.5 ± 4.3 kJ/mol at room temperature from the hexa-radical form 4o to the contorted [6]radialene form 4c, because the transformation need overcome large steric repulsion between the neighbouring phenoxyl units. Compound 4c can be chemically reduced to radical anion and dianion, and the dianion is actually a diradical dianion, with a calculated diradical character of 71.9%. This study demonstrated the unique chemical bonding nature of contorted quinoidal π-conjugated molecules and a very unusual valence isomerization process. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Fluoxetine Alleviates Behavioral Depression while Decreasing Acetylcholine Release in the Nucleus Accumbens Shell

PubMed Central

Chau, David T; Rada, Pedro V; Kim, Kay; Kosloff, Rebecca A; Hoebel, Bartley G

2011-01-01

Selective serotonin reuptake inhibitors, such as fluoxetine, have demonstrated the ability to alleviate behavioral depression in the forced swim test; however, the sites and mechanisms of their actions remain to be further elucidated. Previous studies have suggested that behavioral depression in the swim test is mediated in part by acetylcholine (ACh) stimulating the cholinergic M1 receptors in the nucleus accumbens (NAc) shell. The current study tested whether acute, local, and chronic, subcutaneous fluoxetine treatments increase escape motivation during the swim test while simultaneously lowering extracellular ACh in the NAc shell. Experiment 1: Fluoxetine (1.0 mM) infused unilaterally in the NAc shell for 40 min reduced extracellular ACh while simultaneously increasing swimming time. Experiment 2: Fluoxetine (0.2, 0.5, and 0.75 mM) infused bilaterally in the NAc shell on day 3 dose-dependently decreased immobility and increased the total escape attempts (swimming and climbing) compared with Ringer given on day 2. Experiment 3: Fluoxetine (0.5 mM) infused bilaterally in the NAc for 40 min did not affect activities in an open field. Experiment 4: Chronic systemic fluoxetine treatment decreased immobility scores and increased total escape attempt scores compared with control saline treatment. In all, 14 days after the initial swim test, basal extracellular ACh in the shell was still elevated in the saline-treated group, but not in the fluoxetine-treated group. In summary, these data suggest that one of the potential mechanisms by which fluoxetine alleviates behavioral depression in the forced swim test may be to suppress cholinergic activities in the NAc shell. PMID:21525864
Effects of scallop shell extract on scopolamine-induced memory impairment and MK801-induced locomotor activity.

PubMed

Hasegawa, Yasushi; Inoue, Tatsuro; Kawaminami, Satoshi; Fujita, Miho

2016-07-01

To evaluate the neuroprotective effects of the organic components of scallop shells (scallop shell extract) on memory impairment and locomotor activity induced by scopolamine or 5-methyl-10,11-dihydro-5H-dibenzo (a,d) cyclohepten-5,10-imine (MK801). Effect of the scallop shell extract on memory impairment and locomotor activity was investigated using the Y-maze test, the Morris water maze test, and the open field test. Scallop shell extract significantly reduced scopolamine-induced short-term memory impairment and partially reduced scopolamine-induced spatial memory impairment in the Morris water maze test. Scallop shell extract suppressed scopolamine-induced elevation of acetylcholine esterase activity in the cerebral cortex. Treatment with scallop shell extract reversed the increase in locomotor activity induced by scopolamine. Scallop shell extract also suppressed the increase in locomotor activity induced by MK801. Our results provide initial evidence that scallop shell extract reduces scopolamine-induced memory impairment and suppresses MK-801-induced hyperlocomotion. Copyright © 2016 Hainan Medical College. Production and hosting by Elsevier B.V. All rights reserved.

Monodisperse MnO2@NiCo2O4 core/shell nanospheres with highly opened structures as electrode materials for good-performance supercapacitors

NASA Astrophysics Data System (ADS)

Zhou, You; Ma, Li; Gan, Mengyu; Ye, Menghan; Li, Xiurong; Zhai, Yanfang; Yan, Fabing; Cao, Feifei

2018-06-01

The monodisperse MnO2@NiCo2O4 core/shell nanospheres for good-performance supercapacitors are designed and synthesized by a two-step solution-based method and a simple post annealing process. In the composite, both MnO2 (the "core") and NiCo2O4 (the "shell") are formed by the accumulation of nanoflakes. Thus, nearly all the core/shell nanoflakes are highly opened and accessible to electrolyte, making them give full play to the Faradaic reaction. Our results demonstrate that the composite electrode exhibits desirable pseudocapacitive behaviors with higher specific capacitance (1127.27 F g-1 at a current density of 1 A g-1), better rate capability (81.0% from 1 to 16 A g-1) and superior cycling stability (actually 126.8% capacitance retention after 1000 cycles and only 3.7% loss after 10,000 cycles at 10 A g-1) in 3 M KOH aqueous solution. Moreover, it offers the excellent specific energy density of 26.6 Wh kg-1 at specific power density of 800 W kg-1. The present MnO2@NiCo2O4 core/shell nanospheres with remarkable electrochemical properties are considered as potential electrode materials for the next generation supercapacitors.
Dye-Sensitized Core/Active Shell Upconversion Nanoparticles for Optogenetics and Bioimaging Applications

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

Wu, Xiang; Zhang, Yuanwei; Takle, Kendra

2016-01-26

Near Infrared (NIR) dye-sensitized upconversion nanoparticles (UCNPs) have recently been proposed in order to broaden the absorption range and to boost upconversion efficiency. However, implementing this strategy has been limited only to bare core UCNP structures that are faintly luminescent. Herein, we report on an approach to achieve significantly enhanced upconversion luminescence in dye-sensitized core-active shell UCNPs with a broadened absorption range via the doping of ytterbium ions in the UCNP shell in order to bridge the energy transfer from the dye to the UCNP core. As a result, we have been able to synergize the two most practical upconversionmore » booster effectors (dye-sensitizing and core/shell enhancement). The absolute quantum yield of our dye-sensitized core/active shell UCNPs at 800 nm was determined to be ~6% at 2 W/cm2, about 33 times larger than the highest value reported to date for existing 800 nm excitable UCNPs. Moreover, for the first time, by using dye-sensitized core/active shell UCNP embedded poly(methyl methacrylate) polymer implantable systems, we successfully shifted the optogenetic neuron excitation window to a wavelength that is compatible with deep tissue penetrable near the infrared wavelength at 800 nm. Finally, amphiphilic triblock copolymer, Pluronic F127 coatings permit the transfer of hydrophobic UCNPs into water, resulting in water-soluble nanoparticles with well-preserved optical property in aqueous solution. We believe that this research offers a new solution to enhance upconversion efficiency for photonic and biophotonic purposes and opens up new opportunities to use UCNPs as a NIR relay for optogenetic applications.« less
Experimental investigation of mode I fracture for brittle tube-shaped particles

NASA Astrophysics Data System (ADS)

Stasiak, Marta; Combe, Gaël; Desrues, Jacques; Richefeu, Vincent; Villard, Pascal; Armand, Gilles; Zghondi, Jad

2017-06-01

We focus herein on the mechanical behavior of highly crushable grains. The object of our interest, named shell, is a hollow cylinder grain with ring cross-section, made of baked clay. The objective is to model the fragmentation of such shells, by means of discrete element (DE) approach. To this end, fracture modes I (opening fracture) and II (in-plane shear fracture) have to be investigated experimentally. This paper is essentially dedicated to mode I fracture. Therefore, a campaign of Brazilian-like compression tests, that result in crack opening, has been performed. The distribution of the occurrence of tensile strength is shown to obey a Weibull distribution for the studied shells, and Weibull's modulus was quantified. Finally, an estimate of the numerical/physical parameters required in a DE model (local strength), is proposed on the basis of the energy required to fracture through a given surface in mode I or II.
Self-assembly of core-shell structure PtO2@Pt nanodots and their formation evolution

NASA Astrophysics Data System (ADS)

Yang, Weijia; Liu, Junjie; Liu, Mingquan; Zhao, Zhicheng; Song, Yapeng; Tang, Xiufeng; Luo, Jianyi; Zeng, Qingguang; He, Xin

2018-05-01

Core-shell structure PtO2@Pt nanodots have been self-assembly by vacuum sputtering and high temperature annealing. First, Pt thin films with a small amount of PtO2 are grown on the sapphire substrates by vacuum sputtering. And then high temperature annealing on the thin films is carried out at 800 °C for 2 min to form Pt nanodots. During the cooling process, the atmosphere is deployed to supplant the nitrogen. Finally, even distributed core-shell structure PtO2@Pt nanodots with a diameter from 100 to 300 nm are achieved. Furthermore, the formation evolution of core-shell structure PtO2@Pt nanodots is also proposed. This work open up a new approach for fabricating core-shell structure nanodots.
Nano Titanium Monoxide Crystals and Unusual Superconductivity at 11 K.

PubMed

Xu, Jijian; Wang, Dong; Yao, Heliang; Bu, Kejun; Pan, Jie; He, Jianqiao; Xu, Fangfang; Hong, Zhanglian; Chen, Xiaobo; Huang, Fuqiang

2018-03-01

Nano TiO 2 is investigated intensely due to extraordinary photoelectric performances in photocatalysis, new-type solar cells, etc., but only very few synthesis and physical properties have been reported on nanostructured TiO or other low valent titanium-containing oxides. Here, a core-shell nanoparticle made of TiO core covered with a ≈5 nm shell of amorphous TiO 1+ x is newly constructed via a controllable reduction method to synthesize nano TiO core and subsequent soft oxidation to form the shell (TiO 1+ x ). The physical properties measurements of electrical transport and magnetism indicate these TiO@TiO 1+ x nanocrystals are a type-ІІ superconductor of a recorded T c onset = 11 K in the binary Ti-O system. This unusual superconductivity could be attributed to the interfacial effect due to the nearly linear gradient of O/Ti ratio across the outer amorphous layer. This novel synthetic method and enhanced superconductivity could open up possibilities in interface superconductivity of nanostructured composites with well-controlled interfaces. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Tuning the magnetism of ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Viñas, S. Liébana; Simeonidis, K.; Li, Z.-A.; Ma, Z.; Myrovali, E.; Makridis, A.; Sakellari, D.; Angelakeris, M.; Wiedwald, U.; Spasova, M.; Farle, M.

2016-10-01

The importance of magnetic interactions within an individual nanoparticle or between adjacent ones is crucial not only for the macroscopic collective magnetic behavior but for the AC magnetic heating efficiency as well. On this concept, single-(MFe2O4 where M=Fe, Co, Mn) and core-shell ferrite nanoparticles consisting of a magnetically softer (MnFe2O4) or magnetically harder (CoFe2O4) core and a magnetite (Fe3O4) shell with an overall size in the 10 nm range were synthesized and studied for their magnetic particle hyperthermia efficiency. Magnetic measurements indicate that the coating of the hard magnetic phase (CoFe2O4) by Fe3O4 provides a significant enhancement of hysteresis losses over the corresponding single-phase counterpart response, and thus results in a multiplication of the magnetic hyperthermia efficiency opening a novel pathway for high-performance, magnetic hyperthermia agents. At the same time, the existence of a biocompatible Fe3O4 outer shell, toxicologically renders these systems similar to iron-oxide ones with significantly milder side-effects.
A Theoretical Investigation of the Infrared Spectroscopic Properties of Closed-Shell Polycyclic Aromatic Hydrocarbon Cations

NASA Technical Reports Server (NTRS)

Hudgins, Douglas M.; Bauschlicher, Charles W., Jr.; Allamandola, Louis J.; DeVincenzi, Donald L. (Technical Monitor)

2000-01-01

Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of PAH cations which explore both size and electronic structure effects on the infrared spectroscopic of these species. The sample extends the size range of PAH species considered to more than 50 carbon atoms and includes several representatives from each of two heretofore unexplored categories of PAH cations: (1) fully benzenoid PAH cations whose carbon skeleton is composed of an odd number of carbon atoms and (2) protonated PAH cations. Unlike the radical electronic structures of the PAH cations that have been the subject of previous theoretical and experimental work, the species in these two classes have a closed-shell electronic configuration. The calculated spectra of circumcoronene, C54H18, in both neutral and (radical) cationic form are also reported and compared to those of the other species. Closed-shell species are inherently less reactive than radical (or open-shell) cations and are known to play a role in combustion chemistry. Since interstellar PAHs are typically exposed to abundant atomic hydrogen and are thought to originate under pseudo-combustion conditions in carbon-rich circumstellar shells, such species may represent an important component of the interstellar PAH population. Furthermore, species larger than 50 carbon atoms are more representative of the size of the typical interstellar PAH. Overall, as has been the case for previous studies of PAH radical cations, the general pattern of band positions and intensities are consistent with that of the interstellar infrared emission spectrum. In addition, the spectra of closed-shell and open-shell cations are found to converge with increasing molecular size and are found to be relatively similar for species containing about 50 carbon atoms.
Building an Open Source Framework for Integrated Catchment Modeling

NASA Astrophysics Data System (ADS)

Jagers, B.; Meijers, E.; Villars, M.

2015-12-01

In order to develop effective strategies and associated policies for environmental management, we need to understand the dynamics of the natural system as a whole and the human role therein. This understanding is gained by comparing our mental model of the world with observations from the field. However, to properly understand the system we should look at dynamics of water, sediments, water quality, and ecology throughout the whole system from catchment to coast both at the surface and in the subsurface. Numerical models are indispensable in helping us understand the interactions of the overall system, but we need to be able to update and adjust them to improve our understanding and test our hypotheses. To support researchers around the world with this challenging task we started a few years ago with the development of a new open source modeling environment DeltaShell that integrates distributed hydrological models with 1D, 2D, and 3D hydraulic models including generic components for the tracking of sediment, water quality, and ecological quantities throughout the hydrological cycle composed of the aforementioned components. The open source approach combined with a modular approach based on open standards, which allow for easy adjustment and expansion as demands and knowledge grow, provides an ideal starting point for addressing challenging integrated environmental questions.
Large-Scale Trade in Legally Protected Marine Mollusc Shells from Java and Bali, Indonesia

PubMed Central

Nijman, Vincent; Spaan, Denise; Nekaris, K. Anne-Isola

2015-01-01

Background Tropical marine molluscs are traded globally. Larger species with slow life histories are under threat from over-exploitation. We report on the trade in protected marine mollusc shells in and from Java and Bali, Indonesia. Since 1987 twelve species of marine molluscs are protected under Indonesian law to shield them from overexploitation. Despite this protection they are traded openly in large volumes. Methodology/Principal Findings We collected data on species composition, origins, volumes and prices at two large open markets (2013), collected data from wholesale traders (2013), and compiled seizure data by the Indonesian authorities (2008–2013). All twelve protected species were observed in trade. Smaller species were traded for 32,000 shells valued at USD500,000), chambered nautilus (Nautilus pompilius) (>3,000 shells, USD60,000) and giant clams (Tridacna spp.) (>2,000 shells, USD45,000) were traded in largest volumes. Two-thirds of this trade was destined for international markets, including in the USA and Asia-Pacific region. Conclusions/Significance We demonstrated that the trade in protected marine mollusc shells in Indonesia is not controlled nor monitored, that it involves large volumes, and that networks of shell collectors, traders, middlemen and exporters span the globe. This impedes protection of these species on the ground and calls into question the effectiveness of protected species management in Indonesia; solutions are unlikely to be found only in Indonesia and must involve the cooperation of importing countries. PMID:26717021
Mechanism and Safety at the Threshold of the Blood-Brain Barrier Opening In Vivo

NASA Astrophysics Data System (ADS)

Konofagou, Elisa E.; Choi, James; Baseri, Babak; Selert, Kirsten; Tung, Yao-Sheng

2010-03-01

Current treatments of neurological and neurodegenerative diseases are limited due to the blood-brain barrier (BBB). In this paper, the threshold of BBB opening and its dependence on the microbubble diameter as well as the associated mechanism and safety are identified in vivo. In vivo BBB opening in mice (n = 13) was achieved by systemically injecting microbubbles (Definity and 1-2 and 4-5-μm lipid-shelled, gas-filled) and applying pulsed FUS (frequency: 1.525 MHz, peak-rarefactional pressure: 150-600 kPa) to the left hippocampus through the intact skin and skull. Systemically administered, BBB-impermeable, fluorescent-tagged dextrans at 3 kDa were injected to confirm BBB opening. H&E histology was also performed to determine any associated vascular or neuronal damage. Detection of stable and inertial cavitation was performed using a passive cavitation device (PCD) in a blood vessel phantom at the same pressure amplitudes as those used in vivo. Larger microbubbles (4-5 μm) resulted in a lower threshold of BBB opening. Cavitation studies confirmed that stable cavitation occurs at the threshold of BBB opening. The mechanism of BBB opening at the threshold was identified to be mainly related to stable cavitation. Histological studies indicated that, at the BBB opening threshold, no red-blood cell extravasation or neuronal damage was noted.
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

PubMed

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.
Tuning the Rectification Ratio by Changing the Electronic Nature (Open-Shell and Closed-Shell) in Donor-Acceptor Self-Assembled Monolayers.

PubMed

Souto, Manuel; Yuan, Li; Morales, Dayana C; Jiang, Li; Ratera, Imma; Nijhuis, Christian A; Veciana, Jaume

2017-03-29

This Communication describes the mechanism of charge transport across self-assembled monolayers (SAMs) of two donor-acceptor systems consisting of a polychlorotriphenylmethyl (PTM) electron-acceptor moiety linked to an electron-donor ferrocene (Fc) unit supported by ultraflat template-stripped Au and contacted by a eutectic alloy of gallium and indium top contacts. The electronic and supramolecular structures of these SAMs were well characterized. The PTM unit can be switched between the nonradical and radical forms, which influences the rectification behavior of the junction. Junctions with nonradical units rectify currents via the highest occupied molecular orbital (HOMO) with a rectification ratio R = 99, but junctions with radical units have a new accessible state, a single-unoccupied molecular orbital (SUMO), which turns rectification off and drops R to 6.
Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

PubMed

Linares, Mathieu; Stafström, Sven; Rinkevicius, Zilvinas; Ågren, Hans; Norman, Patrick

2011-05-12

A presentation of the complex polarization propagator in the restricted open-shell self-consistent field approximation is given. It rests on a formulation of a resonant-convergent, first-order polarization propagator approach that makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted X-ray spectra relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects. The method is applied to the calculation of the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. Comparison is made between the spectra of the radicals and those of the corresponding cations and anions to assess the effect of the increase of electron charge in the frontier orbital. The method offers the possibility for unique assignment of symmetry-independent atoms. The overall excellent spectral agreement motivates the application of the method as a routine precise tool for analyzing X-ray absorption of large systems of technological interest.
Theoretical study of the H2 reaction with a Pt4 (111) cluster

NASA Astrophysics Data System (ADS)

Cruz, A.; Bertin, V.; Poulain, E.; Benitez, J. I.; Castillo, S.

2004-04-01

The Cs symmetry reaction of the H2 molecule on a Pt4 (111) clusters, has been studied using ab initio multiconfiguration self-consistent field plus extensive multireference configuration interaction variational and perturbative calculations. The H2 interaction by the vertex and by the base of a tetrahedral Pt4 cluster were studied in ground and excited triplet and singlet states (closed and open shells), where the reaction curves are obtained through many avoided crossings. The Pt4 cluster captures and activates the hydrogen molecule; it shows a similar behavior compared with other Ptn (n=1,2,3) systems. The Pt4 cluster in their lowest five open and closed shell electronic states: 3B2, 1B2, 1A1 3A1, 1A1, respectively, may capture and dissociate the H2 molecule without activation barriers for the hydrogen molecule vertex approach. For the threefolded site reaction, i.e., by the base, the situation is different, the hydrogen adsorption presents some barriers. The potential energy minima occur outside and inside the cluster, with strong activation of the H-H bond. In all cases studied, the Pt4 cluster does not absorb the hydrogen molecule.
A contact algorithm for shell problems via Delaunay-based meshing of the contact domain

NASA Astrophysics Data System (ADS)

Kamran, K.; Rossi, R.; Oñate, E.

2013-07-01

The simulation of the contact within shells, with all of its different facets, represents still an open challenge in Computational Mechanics. Despite the effort spent in the development of techniques for the simulation of general contact problems, an all-seasons algorithm applicable to complex shell contact problems is yet to be developed. This work focuses on the solution of the contact between thin shells by using a technique derived from the particle finite element method together with a rotation-free shell triangle. The key concept is to define a discretization of the contact domain (CD) by constructing a finite element mesh of four-noded tetrahedra that describes the potential contact volume. The problem is completed by using an assumed-strain approach to define an elastic contact strain over the CD.
High-value utilization of egg shell to synthesize Silver and Gold-Silver core shell nanoparticles and their application for the degradation of hazardous dyes from aqueous phase-A green approach.

PubMed

Sinha, Tanur; Ahmaruzzaman, M

2015-09-01

The common household material, egg shell of Anas platyrhynchos is utilized for the synthesis of Silver and Gold-Silver core shell nanoparticles using greener, environment friendly and economic way. The egg shell extracts were acting as a stabilizing and reducing agents. This method avoids the use of external reducing and stabilizing agents, templates and solvents. The effects of various reaction parameters, such as reaction temperature, concentration in the formation of nanoparticles have also been investigated. The compositional abundance of gelatin may be envisaged for the effective reductive as well as stabilizing potency. The mechanisms for the formation of NPs have also been presented. The synthesized Ag NPs formed were predominantly spherical in nature with an average size of particles in the range of 6-26 nm. While, Au-Ag core shell nanoparticles formed were spherical and oval shaped, within a narrow size spectrum of 9-18 nm. Both the Ag NPs Au-and Ag core shell nanoparticles showed characteristic Bragg's reflection planes of fcc structure and surface plasmon resonance at 430 nm and 365 nm, respectively. The NPs were utilized for the removal of toxic and hazardous dyes, such as Rose Bengal, Methyl Violet 6 B and Methylene Blue from aqueous phase. Approximately 98.2%, 98.4% and 97% degradations of Rose Bengal, Methyl Violet 6 B, and Methylene Blue were observed with Ag NPs, while the percentage degradation of these dyes was 97.3%, 97.6% and 96% with Au-Ag NPs, respectively. Therefore, the present study has opened up an innovative way for synthesizing Ag NPs and Au-Ag bimetallic nanostructures of different morphologies and sizes involving the utilization of egg shell extract. The high efficiency of the NPs as photocatalysts has opened a promising application for the removal of hazardous dyes from the industrial effluents. Copyright © 2015 Elsevier Inc. All rights reserved.
Avians as a Model System of Vascular Development

PubMed Central

Bressan, Michael; Mikawa, Takashi

2015-01-01

Summary For more then 2000 years philosophers and scientists have turned to the avian embryo with questions of how life begins (Aristotle; Needham, 1959). Then, as now, the unique accessibility of the embryo both in terms of acquisition of eggs from domesticated fowl, and ease at which the embryo can be visualized by simply opening the shell, have made avians an appealing and powerful model system for the study of development. Thus, as the field of embryology has evolved through observational, comparative, and experimental embryology, into its current iteration as the cellular and molecular biology of development, avians have remained a useful and practical system of study. PMID:25468608
Soft particles at fluid interfaces: wetting, structure, and rheology

NASA Astrophysics Data System (ADS)

Isa, Lucio

Most of our current knowledge concerning the behavior of colloidal particles at fluid interfaces is limited to model spherical, hard and uniform objects. Introducing additional complexity, in terms of shape, composition or surface chemistry or by introducing particle softness, opens up a vast range of possibilities to address new fundamental and applied questions in soft matter systems at fluid interfaces. In this talk I will focus on the role of particle softness, taking the case of core-shell microgels as a paradigmatic example. Microgels are highly swollen and cross-linked hydrogel particles that, in parallel with their practical applications, e.g. for emulsion stabilization and surface patterning, are increasingly used as model systems to capture fundamental properties of bulk materials. Most microgel particles develop a core-shell morphology during synthesis, with a more cross-linked core surrounded by a corona of loosely linked and dangling polymer chains. I will first discuss the difference between the wetting of a hard spherical colloid and a core-shell microgel at an oil-water interface, pinpointing the interplay between adsorption at the interface and particle deformation. I will then move on to discuss the interplay between particle morphology and the microstructure and rheological properties of the interface. In particular, I will demonstrate that synchronizing the compression of a core-shell microgel-laden fluid interface with the deposition of the interfacial monolayer makes it possible to transfer the 2D phase diagram of the particles onto a solid substrate, where different positions correspond to different values of the surface pressure and the specific area. Using atomic force microscopy, we analyzed the microstructure of the monolayer and discovered a phase transition between two crystalline phases with the same hexagonal symmetry, but with two different lattice constants. The two phases correspond to shell-shell or core-core inter-particle contacts, respectively, where with increasing surface pressure the former mechanically fail enabling the particle cores to come into contact. In the phase-transition region, clusters of particles in core-core contacts nucleate, melting the surrounding shell-shell crystal, until the whole monolayer moves into the second phase. We furthermore extended our analysis to measure the interfacial rheology of the monolayers as a function of the surface pressure using an interfacial microdisk rheometer; the interfaces always show a strong elastic response, with a dip in the elastic modulus in correspondence of the melting of the shell-shell phase, followed by a steep increase upon formation of a percolating network of the core-core contacts. The presented results highlight the complex interplay between the wetting and deformation of individual soft particles at fluid interfaces and the overall interface microstructure and mechanics. They show strong connections to fundamental studies on phase transitions in two-dimensional systems and pave the way for novel nanoscale surface patterning routes. The author acknowledges financial support from the Swiss National Science Foundation Grant PP00P2-144646/1.
Thermal annealing dynamics of carbon-coated LiFePO4 nanoparticles studied by in-situ analysis

NASA Astrophysics Data System (ADS)

Krumeich, Frank; Waser, Oliver; Pratsinis, Sotiris E.

2016-10-01

The thermal behavior of core-shell carbon-coated lithium iron phosphate (LiFePO4-C) nanoparticles made by flame spray pyrolysis (FSP) during annealing was investigated by in-situ transmission electron microscopy (TEM), in-situ X-ray powder diffraction (XRD) as well as ex-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Crystallization of the initially glassy LiFePO4-C nanoparticles starts at quite low temperatures (T=400 °C), forming single crystals inside the confinement of the carbon shell. Upon increasing the temperature to T≥700 °C, LiFePO4 starts to diffuse through the carbon shell resulting in cavities inside the mostly intact carbon shell. By increasing the temperature further to T≥800 °C, the initial core-shell morphology converts into open carbon shells (flakes and cenospheres) and bulky LiFePO4 particles (diameter in the range 300-400 nm), in agreement with ex-situ experiments.
Shell-Isolated Tip-Enhanced Raman and Fluorescence Spectroscopy.

PubMed

Huang, Ya-Ping; Huang, Sheng-Chao; Wang, Xiang-Jie; Bodappa, Nataraju; Li, Chao-Yu; Yin, Hao; Su, Hai-Sheng; Meng, Meng; Zhang, Hua; Ren, Bin; Yang, Zhi-Lin; Zenobi, Renato; Tian, Zhong-Qun; Li, Jian-Feng

2018-06-18

Tip-enhanced Raman spectroscopy can provide molecular fingerprint information with ultrahigh spatial resolution, but the tip will be easily contaminated, thus leading to artifacts. It also remains a great challenge to establish tip-enhanced fluorescence because of the quenching resulting from the proximity of the metal tip. Herein, we report shell-isolated tip-enhanced Raman and fluorescence spectroscopies by employing ultrathin shell-isolated tips fabricated by atomic layer deposition. Such shell-isolated tips not only show outstanding electromagnetic field enhancement in TERS but also exclude interference by contaminants, thus greatly promoting applications in solution. Tip-enhanced fluorescence has also been achieved using these shell-isolated tips, with enhancement factors of up to 1.7×10 3 , consistent with theoretical simulations. Furthermore, tip-enhanced Raman and fluorescence signals are acquired simultaneously, and their relative intensities can be manipulated by changing the shell thickness. This work opens a new avenue for ultrahigh resolution surface analysis using plasmon-enhanced spectroscopies. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Open Architecture Data System for NASA Langley Combined Loads Test System

NASA Technical Reports Server (NTRS)

Lightfoot, Michael C.; Ambur, Damodar R.

1998-01-01

The Combined Loads Test System (COLTS) is a new structures test complex that is being developed at NASA Langley Research Center (LaRC) to test large curved panels and cylindrical shell structures. These structural components are representative of aircraft fuselage sections of subsonic and supersonic transport aircraft and cryogenic tank structures of reusable launch vehicles. Test structures are subjected to combined loading conditions that simulate realistic flight load conditions. The facility consists of two pressure-box test machines and one combined loads test machine. Each test machine possesses a unique set of requirements or research data acquisition and real-time data display. Given the complex nature of the mechanical and thermal loads to be applied to the various research test articles, each data system has been designed with connectivity attributes that support both data acquisition and data management functions. This paper addresses the research driven data acquisition requirements for each test machine and demonstrates how an open architecture data system design not only meets those needs but provides robust data sharing between data systems including the various control systems which apply spectra of mechanical and thermal loading profiles.
DOE Zero Energy Ready Home Case Study: Transformations, Inc., Custom House, Devens, Massachusetts

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

none,

2013-09-01

This single-family home features a superinsulated shell with 12-inch double walls filled with open cell spray foam, as well as R-5 triple-pane windows. The 18.33 kW photovoltaic system can produce all the electricity the home can use in a year with enough left over to power an electric car for 30,000 miles.These features helped the builder to win a 2013 Housing Innovation Award in the custom home category.
Better Finite-Element Analysis of Composite Shell Structures

NASA Technical Reports Server (NTRS)

Clarke, Gregory

2007-01-01

A computer program implements a finite-element-based method of predicting the deformations of thin aerospace structures made of isotropic materials or anisotropic fiber-reinforced composite materials. The technique and corresponding software are applicable to thin shell structures in general and are particularly useful for analysis of thin beamlike members having open cross-sections (e.g. I-beams and C-channels) in which significant warping can occur.
A Variational Method for Calculating the Natural Frequencies and Mode Shapes of a Cantilevered Open Cylindrical Shell.

DTIC Science & Technology

1983-12-01

A + f( (n xNxx Nx)6u + (nxNx 9 Nee)Sv )ds (19) s w1 where n are defined as the direction cosines between the normal and the y direction. To integrate...of a specific shell shape. Thus far, Eq (27) applies to all cylindrical shells with the only assumption being the thickness, h, is small as com - pared...results. For instance, after solving Eq (32) for its eight roots, one of them must be established as X1. While this choice is com - pletely arbitrary at
Structural Assessment of Advanced Composite Tow-Steered Shells

NASA Technical Reports Server (NTRS)

Wu, K. Chauncey; Stanford, Bret K.; Hrinda, Glenn A.; Wang, Zhuosong; Martin, Robert a.; Kim, H. Alicia

2013-01-01

The structural performance of two advanced composite tow-steered shells, manufactured using a fiber placement system, is assessed using both experimental and analytical methods. The fiber orientation angles vary continuously around the shell circumference from 10 degrees on the shell crown and keel, to 45 degrees on the shell sides. The two shells differ in that one shell has the full 24-tow course applied during each pass of the fiber placement system, while the second shell uses the fiber placement system s tow drop/add capability to achieve a more uniform shell wall thickness. The shells are tested in axial compression, and estimates of their prebuckling axial stiffnesses and bifurcation buckling loads are predicted using linear finite element analyses. These preliminary predictions compare well with the test results, with an average agreement of approximately 10 percent.
Design of an Ada expert system shell for the VHSIC avionic modular flight processor

NASA Technical Reports Server (NTRS)

Fanning, F. Jesse

1992-01-01

The Embedded Computer System Expert System Shell (ES Shell) is an Ada-based expert system shell developed at the Avionics Laboratory for use on the VHSIC Avionic Modular Processor (VAMP) running under the Ada Avionics Real-Time Software (AARTS) Operating System. The ES Shell provides the interface between the expert system and the avionics environment, and controls execution of the expert system. Testing of the ES Shell in the Avionics Laboratory's Integrated Test Bed (ITB) has demonstrated its ability to control a non-deterministic software application executing on the VAMP's which can control the ITB's real-time closed-loop aircraft simulation. The results of these tests and the conclusions reached in the design and development of the ES Shell have played an important role in the formulation of the requirements for a production-quality expert system inference engine, an ingredient necessary for the successful use of expert systems on the VAMP embedded avionic flight processor.
Enhanced exchange bias and improved ferromagnetic properties in Permalloy-BiFe0.95Co0.05O3 core-shell nanostructures.

PubMed

Javed, K; Li, W J; Ali, S S; Shi, D W; Khan, U; Riaz, S; Han, X F

2015-12-14

Hybrid core-shell nanostructures consisting of permalloy (Ni80Fe20) and multiferroic(BiFeO3, BFO/BiFe0.95Co0.05O3, BFC) materials were synthesized by a two-step method, based on wet chemical impregnation and subsequent electrodeposition within porous alumina membranes. Structural and magnetic characterizations have been done to investigate doping effect on magnetic properties and exchange bias. The magnetometry analysis revealed significant enhancements of the exchange bias and coercivity in NiFe-BFC core-shell nanostructures as compared with NiFe-BFO core-shell nanostructures. The enhancements can be attributed to the effective reduction of ferromagnet domain sizes between adjacent layers of core-shell structure. It indicates that it is possible to improve properties of multiferroic composites by site-engineering method. Our approach opens a pathway to obtain optimized nanostructured multiferroic composites exhibiting tunable magnetic properties.
Enhanced exchange bias and improved ferromagnetic properties in Permalloy–BiFe0.95Co0.05O3 core–shell nanostructures

PubMed Central

Javed, K.; Li, W. J.; Ali, S. S.; Shi, D. W.; Khan, U.; Riaz, S.; Han, X. F.

2015-01-01

Hybrid core–shell nanostructures consisting of permalloy (Ni80Fe20) and multiferroic(BiFeO3, BFO/BiFe0.95Co0.05O3, BFC) materials were synthesized by a two-step method, based on wet chemical impregnation and subsequent electrodeposition within porous alumina membranes. Structural and magnetic characterizations have been done to investigate doping effect on magnetic properties and exchange bias. The magnetometry analysis revealed significant enhancements of the exchange bias and coercivity in NiFe-BFC core-shell nanostructures as compared with NiFe-BFO core-shell nanostructures. The enhancements can be attributed to the effective reduction of ferromagnet domain sizes between adjacent layers of core-shell structure. It indicates that it is possible to improve properties of multiferroic composites by site-engineering method. Our approach opens a pathway to obtain optimized nanostructured multiferroic composites exhibiting tunable magnetic properties. PMID:26658956
A pathway for the growth of core-shell Pt-Pd nanoparticles

DOE PAGES

Narula, Chaitanya Kumar; Yang, Xiaofan; Li, Chen; ...

2015-10-12

In this study, the aging of both Pt-Pd nanoparticles and core-shell Pt-Pd nanoparticles has been reported to result in alloying of Pt with Pd. In comparison to monometallic Pt catalysts, the growth of Pd-Pt bimetallics is slower; however, the mechanism of growth of particles and the mechanism by which Pd improves the hydrothermal durability of bimetallic Pd-Pt particles remains uncertain. In our work on hydrothermal aging of core-shell Pt-Pd nanoparticles, synthesized by solution methods, with varying Pd:Pt ratio of 1:4, 1:1, and 4:1, we compare the growth of core-shell Pt-Pd nanoparticles and find that particles grow by migrating and joiningmore » together. The unique feature of the observed growth is that Pd shells from both particles open up and join, allowing the cores to merge. At high temperatures, alloying occurs in good agreement with reports by other workers.« less
Generalized Stone-Wales transformation as the possible origin of ferromagnetism in polymeric C60: a density-functional theory study.

PubMed

Ribas-Ariño, J; Novoa, Juan J

2006-11-07

Recently, there has been a proposal [Y.-H. Kim et al., Phys. Rev. B 68, 125420 (2003)] suggesting that ferromagnetic interactions in compressed and heated polymeric-C(60) solids could be due to the existence of triplet open cages resulting from successive generalized Stone-Wales transformations within the C(60) cage. Here, by performing B3LYP3-21G and B3LYP6-31G(d) optimizations, we carried out a systematic investigation of the thermodynamics and kinetics of the mechanism of generation of these open cages in their closed-shell singlet, open-shell singlet, and triplet states. We also computed the magnetic interactions induced by the open cages presenting a triplet ground state. Our results indicate that this mechanism is not appropriate to explain the ferromagnetism found in compressed and heated polymeric C(60) for the following reasons: (a) the formation of the only open cage presenting a triplet ground state requires overpassing a highest energy point of 318 kcal/mol, well above other competitive mechanisms reported in the literature; the triplet open cages formed are not stable against their transformation into a diamagnetic intermediate; (c) the magnetic interactions between two adjacent triplet open cages are antiferromagnetic.
Potentiometric surfaces of the intermediate aquifer system, west-central Florida, September 2000

USGS Publications Warehouse

Duerr, A.D.

2001-01-01

The intermediate aquifer system underlies a 5,000-square-mile area within the Southwest Florida Water Management District including De Soto, Sarasota, Hardee, Manatee, and parts of Charlotte, Hillsborough, Highlands, Polk, and Lee Counties. The intermediate aquifer system is overlain by the surficial aquifer system and is underlain by the Floridan aquifer system. The intermediate aquifer system consists of layers of sand, shell, clay, calcareous clay, limestone, and dolomite of the Tamiami Formation and Hawthorn Group of Oligocene to Pleistocene age (Wingard and others, 1995). The intermediate aquifer system contains one or more water-bearing units separated by discontinuous confining units. The intermediate aquifer system is the principal source of potable water in the southwestern part of the study area and is widely used as a source of water where wells are open to the intermediate aquifer system or to both the intermediate and Floridan aquifer systems. Yields of individual wells open to the intermediate aquifer system vary from a few gallons to several hundred gallons per minute. The volume of water withdrawn from the intermediate aquifer system is considerably less than that withdrawn from the Floridan aquifer system in the study area (Duerr and others, 1988).
Theoretical investigation of gas-surface interactions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1992-01-01

The investigation into the appearance of intruder states from the negative continuum when some of the two-electron integrals were omitted was completed. The work shows that, provided all integrals involving core contracted functions in an atomic general contraction are included, or that the core functions are radially localized, meaningful results are obtained and intruder states do not appear. In the area of program development, the Dirac-Hartree-Fock (DHF) program for closed-shell polyatomic molecules was extended to permit Kramers-restricted open-shell DHF calculations with one electron in an open shell or one hole in a closed shell, or state-averaged DHF calculations over several particle or hole doublet states. One application of the open-shell code was to the KO molecule. Another major area of program development is the transformation of integrals from the scalar basis in which they are generated to the 2-spinor basis employed in parts of the DHF program, and hence to supermatrix form. Particularly concerning the omission of small component integrals, and with increase in availability of disk space, it is now possible to consider transforming the integrals. The use of ordered integrals, either in the scalar basis or in the 2-spinor basis, would considerably speed up the construction of the Fock matrix, and even more so if supermatrices were constructed. A considerable amount of effort was spent on analyzing the integral ordering and tranformation for the DHF program. The work of assessing the reliability of the relativistic effective core potentials (RECPs) was continued with calculation of the group IV monoxides. The perturbation of the metal atom provided by oxygen is expected to be larger than that provided by hydrogen and thus provide a better test of the qualification of the RECPs. Calculations on some platinum hydrides were carried out at nonrelativistic (NR), perturbation theory (PT) and DHF levels. Reprints of four papers describing this work are included.
Growth of juvenile Arctica islandica under experimental conditions

NASA Astrophysics Data System (ADS)

Witbaard, R.; Franken, R.; Visser, B.

1998-02-01

In two laboratory experiments, the effects of temperature and food availability on the growth of 10- to 23-mm high specimens of the bivalve Arctica islandica were estimated. Each experimental set-up consisted of 5 treatments in which either the food supply or the temperature differed. It was demonstrated that Arctica is able to grow at temperatures as low as 1°C. A tenfold increase of shell growth was observed at temperatures between 1° and 12°C. The greatest change in growth rate took place between 1° and 6°C. Average instantaneous shell growth varies between 0.0003 at 1°C to 0.0032/day at 12°C. The results suggest that temperature hardly affects the time spent in filtration, whereas particle density strongly influences that response. Starved animals at 9°C have their siphons open during only 12% of the time, whereas the siphons of optimally fed animals were open on average during 76% of the observations. Increased siphon activity corresponded to high shell and tissue growth. At 9°C, average shell growth at the optimum cell density of 20×106 cell/l was 3.1 mm corresponding to an instantaneous rate of 0.0026/day. An algal cell density ( Isochrysis galbana, Dunaliella marina) ranging between 5 and 7×106 cell/l is just enough to keep shells alive at 9°C. Carbon conversion efficiency at 9°C is estimated to vary between 11 and 14%.
Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

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

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less
Electrical properties study under radiation of the 3D-open-shell-electrode detector

NASA Astrophysics Data System (ADS)

Liu, Manwen; Li, Zheng

2018-05-01

Since the 3D-Open-Shell-Electrode Detector (3DOSED) is proposed and the structure is optimized, it is important to study 3DOSED's electrical properties to determine the detector's working performance, especially in the heavy radiation environments, like the Large Hadron Collider (LHC) and it's upgrade, the High Luminosity (HL-LHC) at CERN. In this work, full 3D technology computer-aided design (TCAD) simulations have been done on this novel silicon detector structure. Simulated detector properties include the electric field distribution, the electric potential distribution, current-voltage (I-V) characteristics, capacitance-voltage (C-V) characteristics, charge collection property, and full depletion voltage. Through the analysis of calculations and simulation results, we find that the 3DOSED's electric field and potential distributions are very uniform, even in the tiny region near the shell openings with little perturbations. The novel detector fits the designing purpose of collecting charges generated by particle/light in a good fashion with a well defined funnel shape of electric potential distribution that makes these charges drifting towards the center collection electrode. Furthermore, by analyzing the I-V, C-V, charge collection property and full depletion voltage, we can expect that the novel detector will perform well, even in the heavy radiation environments.
Compressibility of the protein-water interface

NASA Astrophysics Data System (ADS)

Persson, Filip; Halle, Bertil

2018-06-01

The compressibility of a protein relates to its stability, flexibility, and hydrophobic interactions, but the measurement, interpretation, and computation of this important thermodynamic parameter present technical and conceptual challenges. Here, we present a theoretical analysis of protein compressibility and apply it to molecular dynamics simulations of four globular proteins. Using additively weighted Voronoi tessellation, we decompose the solution compressibility into contributions from the protein and its hydration shells. We find that positively cross-correlated protein-water volume fluctuations account for more than half of the protein compressibility that governs the protein's pressure response, while the self correlations correspond to small (˜0.7%) fluctuations of the protein volume. The self compressibility is nearly the same as for ice, whereas the total protein compressibility, including cross correlations, is ˜45% of the bulk-water value. Taking the inhomogeneous solvent density into account, we decompose the experimentally accessible protein partial compressibility into intrinsic, hydration, and molecular exchange contributions and show how they can be computed with good statistical accuracy despite the dominant bulk-water contribution. The exchange contribution describes how the protein solution responds to an applied pressure by redistributing water molecules from lower to higher density; it is negligibly small for native proteins, but potentially important for non-native states. Because the hydration shell is an open system, the conventional closed-system compressibility definitions yield a pseudo-compressibility. We define an intrinsic shell compressibility, unaffected by occupation number fluctuations, and show that it approaches the bulk-water value exponentially with a decay "length" of one shell, less than the bulk-water compressibility correlation length. In the first hydration shell, the intrinsic compressibility is 25%-30% lower than in bulk water, whereas its self part is 15%-20% lower. These large reductions are caused mainly by the proximity to the more rigid protein and are not a consequence of the perturbed water structure.
Compressibility of the protein-water interface.

PubMed

Persson, Filip; Halle, Bertil

2018-06-07

The compressibility of a protein relates to its stability, flexibility, and hydrophobic interactions, but the measurement, interpretation, and computation of this important thermodynamic parameter present technical and conceptual challenges. Here, we present a theoretical analysis of protein compressibility and apply it to molecular dynamics simulations of four globular proteins. Using additively weighted Voronoi tessellation, we decompose the solution compressibility into contributions from the protein and its hydration shells. We find that positively cross-correlated protein-water volume fluctuations account for more than half of the protein compressibility that governs the protein's pressure response, while the self correlations correspond to small (∼0.7%) fluctuations of the protein volume. The self compressibility is nearly the same as for ice, whereas the total protein compressibility, including cross correlations, is ∼45% of the bulk-water value. Taking the inhomogeneous solvent density into account, we decompose the experimentally accessible protein partial compressibility into intrinsic, hydration, and molecular exchange contributions and show how they can be computed with good statistical accuracy despite the dominant bulk-water contribution. The exchange contribution describes how the protein solution responds to an applied pressure by redistributing water molecules from lower to higher density; it is negligibly small for native proteins, but potentially important for non-native states. Because the hydration shell is an open system, the conventional closed-system compressibility definitions yield a pseudo-compressibility. We define an intrinsic shell compressibility, unaffected by occupation number fluctuations, and show that it approaches the bulk-water value exponentially with a decay "length" of one shell, less than the bulk-water compressibility correlation length. In the first hydration shell, the intrinsic compressibility is 25%-30% lower than in bulk water, whereas its self part is 15%-20% lower. These large reductions are caused mainly by the proximity to the more rigid protein and are not a consequence of the perturbed water structure.
Quantified Gamow shell model interaction for p s d -shell nuclei

NASA Astrophysics Data System (ADS)

Jaganathen, Y.; Betan, R. M. Id; Michel, N.; Nazarewicz, W.; Płoszajczak, M.

2017-11-01

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In this study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the p s d f -shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤A ≲12 at the p -s d -shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon-4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A =9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. Conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the p s d region of the nuclear chart.
Quantified Gamow shell model interaction for p s d -shell nuclei

DOE PAGES

Jaganathen, Y.; Betan, R. M. Id; Michel, N.; ...

2017-11-20

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In thismore » study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the psdf-shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤ A ≲ 12 at the p-sd-shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ 2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon- 4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A = 9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. In conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the psd region of the nuclear chart.« less
Blockade of mGluR5 in the nucleus accumbens shell but not core attenuates heroin seeking behavior in rats

PubMed Central

Lou, Zhong-ze; Chen, Ling-hong; Liu, Hui-feng; Ruan, Lie-min; Zhou, Wen-hua

2014-01-01

Aim: Glutamatergic neurotransmission in the nucleus accumbens (NAc) is crucial for the relapse to heroin seeking. The aim of this study was to determine whether mGluR5 in the NAc core or shell involved in heroin seeking behavior in rats. Methods: Male SD rats were self-administered heroin under a fixed-ratio 1 (FR1) reinforcement schedule for 14 d, and subsequently withdrawn for 2 weeks. The selective mGluR5 antagonist 2-methyl-6-phenylethynyl-pyridine (MPEP, 5, 15 and 50 nmol per side) was then microinjected into the NAc core or shell 10 min before a heroin-seeking test induced by context, cues or heroin priming. Results: Microinjection of MPEP into the NAc shell dose-dependently decreased the heroin seeking induced by context, cues or heroin priming. In contrast, microinjection of MPEP into the NAc core did not alter the heroin seeking induced by cues or heroin priming. In addition, microinjection with MPEP (15 nmol per side) in the NAc shell reversed both the percentage of open arms entries (OE%) and the percentage of time spent in open arms (OT%) after heroin withdrawal. Microinjection of MPEP (50 nmol per side) in the striatum as a control location did not affect the heroin seeking behavior. Microinjection of MPEP in the 3 locations did not change the locomotion activities. Conclusion: Blockade of mGluR5 in NAc shell in rats specifically suppresses the relapse to heroin-seeking and anxiety-like behavior, suggesting that mGluR5 antagonists may be a potential candidate for the therapy of heroin addiction. PMID:25399651

Scrape on Endeavour's robotic arm during oxygen leak repairs

NASA Technical Reports Server (NTRS)

2002-01-01

KENNEDY SPACE CENTER, FLA. -- The opening shown here is the site where the honeycomb shell around Endeavour's robotic arm has been cut to inspect the arm. A scrape of the shell occurred while work platforms were being installed to gain access to repair the oxygen leak in the Shuttle's mid-body. Launch of Endeavour on mission STS-113 has been postponed until no earlier than Nov. 22.
Study of clusters using negative ion photodetachment spectroscopy

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

Zhao, Yuexing

1995-12-01

The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs -. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.
Valve assembly for use with high temperature and high pressure fluids

DOEpatents

De Feo, Angelo

1982-01-01

The valve assembly for use with high temperature and high pressure fluids has inner and outer spaced shells and a valve actuator support of inner and outer spaced members which are connected at their end portions to the inner and outer shells, respectively, to extend substantially normal to the longitudinal axis of the inner shell. A layer of resilient heat insulating material covers the outer surfaces of the inner shell and the inner actuator support member and is of a thickness to only occupy part of the spaces between the inner and outer shells and inner and outer actuator support members. The remaining portion of the space between the inner and outer shells and the space between the inner and outer members is substantially filled with a body of castable, rigid refractory material. A movable valve member is disposed in the inner shell. A valve actuator assembly is supported in the valve actuator support to extend into the inner shell for connection with the movable valve member for movement of the movable valve member to positions from a fully open to a fully closed position to control flow of fluid through the inner shell. An anchor mneans is disposed adjacent opposite sides of the axis of the valve actuator support and attached to the inner shell so that relative radial movement between the inner and outer shell is permitted by the layer of resilient heat insulating material and relative longitudinal movement of the inner shell to the outer shell is permitted in opposite directions from the anchor means to thereby maintain the functional integrity of the movable valve member by providing an area of the inner shell surrounding the movable valve member longitdinally stationary, but at the same time allowing radial movement.
Single-particle and collective motion in unbound deformed 39Mg

NASA Astrophysics Data System (ADS)

Fossez, K.; Rotureau, J.; Michel, N.; Liu, Quan; Nazarewicz, W.

2016-11-01

Background: Deformed neutron-rich magnesium isotopes constitute a fascinating territory where the interplay between collective rotation and single-particle motion is strongly affected by the neutron continuum. The unbound f p -shell nucleus 39Mg is an ideal candidate to study this interplay. Purpose: In this work, we predict the properties of low-lying resonant states of 39Mg, using a suite of realistic theoretical approaches rooted in the open quantum system framework. Method: To describe the spectrum and decay modes of 39Mg we use the conventional shell model, Gamow shell model, resonating group method, density matrix renormalization group method, and the nonadiabatic particle-plus-rotor model formulated in the Berggren basis. Results: The unbound ground state of 39Mg is predicted to be either a Jπ=7/2 - state or a 3/2 - state. A narrow Jπ=7/2 - ground-state candidate exhibits a resonant structure reminiscent of that of its one-neutron halo neighbor 37Mg, which is dominated by the f7 /2 partial wave at short distances and a p3 /2 component at large distances. A Jπ=3/2 - ground-state candidate is favored by the large deformation of the system. It can be associated with the 1/2 -[321 ] Nilsson orbital dominated by the ℓ =1 wave; hence its predicted width is large. The excited Jπ=1/2 - and 5 /2- states are expected to be broad resonances, while the Jπ=9/2 - and 11/2 - members of the ground-state rotational band are predicted to have very small neutron decay widths. Conclusion: We demonstrate that the subtle interplay between deformation, shell structure, and continuum coupling can result in a variety of excitations in an unbound nucleus just outside the neutron drip line.
Terminological reference of a knowledge-based system: the data dictionary.

PubMed

Stausberg, J; Wormek, A; Kraut, U

1995-01-01

The development of open and integrated knowledge bases makes new demands on the definition of the used terminology. The definition should be realized in a data dictionary separated from the knowledge base. Within the works done at a reference model of medical knowledge, a data dictionary has been developed and used in different applications: a term definition shell, a documentation tool and a knowledge base. The data dictionary includes that part of terminology, which is largely independent of a certain knowledge model. For that reason, the data dictionary can be used as a basis for integrating knowledge bases into information systems, for knowledge sharing and reuse and for modular development of knowledge-based systems.
Eco-friendly synthesis of core-shell structured (TiO2/Li2CO3) nanomaterials for low cost dye-sensitized solar cells.

PubMed

Karuppuchamy, S; Brundha, C

2016-12-01

Core-shell structured TiO 2 /Li 2 CO 3 electrode was successfully synthesized by eco-friendly solution growth technique. TiO 2 /Li 2 CO 3 electrodes were characterized using X-ray Diffractometer (XRD), Scanning electron microscopy (SEM) and photocurrent-voltage measurements. The synthesized core-shell electrode material was sensitized with tetrabutylammonium cis-di(thiocyanato)-N,N'-bis(4-carboxylato-4'-carboxylic acid-2,2'-bipyridine)ruthenate(II) (N-719). The performance of dye-sensitized solar cells (DSCs) based on N719 dye modified TiO 2 /Li 2 CO 3 electrodes was investigated. The effect of various shell thickness on the photovoltaic performance of the core-shell structured electrode is also investigated. We found that Li 2 CO 3 shells of all thicknesses perform as inert barriers which improve open-circuit voltage (V oc ) of the DSCs. The energy conversion efficiency was greatly dependent on the thickness of Li 2 CO 3 on TiO 2 film, and the highest efficiency of 3.7% was achieved at the optimum Li 2 CO 3 shell layer. Copyright © 2015 Elsevier Inc. All rights reserved.
Design and Fabrication of a Ring-Stiffened Graphite-Epoxy Corrugated Cylindrical Shell

NASA Technical Reports Server (NTRS)

Johnson, R., Jr.

1978-01-01

Design and fabrication of supplement test panels that represent key portions of the cylinder are described, as are supporting tests of coupons, sample joints, and stiffening ring elements. The cylindrical shell is a ring-stiffened, open corrugation design that uses T300/5208 graphite-epoxy tape as the basic material for the shell wall and stiffening rings. The test cylinder is designed to withstand bending loads producing the relatively low maximum load intensity in the shell wall of 1,576 N/cm. The resulting shell wall weight, including stiffening rings and fasteners, is 0.0156 kg/m. The shell weight achieved in the graphite-epoxy cylinder represents a weight saving of approximately 23 percent, compared to a comparable aluminum shell. A unique fabrication approach was used in which the cylinder wall was built in three flat segments, which were then wrapped to the cylindrical shape. Such an approach, made possible by the flexibility of the thin corrugated wall in a radial direction, proved to be a simple approach to building the test cylinder. Based on tooling and fabrication methods in this program, the projected costs of a production run of 100 units are reported.
Stratigraphic implications of trace element and strontium-isotope analyses of Kimmeridgian shell calcite from the Lower Saxony Basin, Germany

NASA Astrophysics Data System (ADS)

Zuo, Fanfan; Heimhofer, Ulrich; Huck, Stefan; Erbacher, Jochen; Bodin, Stephane

2017-04-01

Stratigraphic uncertainties due to the lack of open marine marker fossils (e.g. ammonites) hamper the precise age assignment and stratigraphic correlation of Kimmeridgian strata found in the Lower Saxony Basin of Northern Germany. Correlation of these deposits with the Jurassic standard ammonite zonation is still difficult, since the existing ostracod biostratigraphy is facies-controlled and of only limited stratigraphic precision. In this study, a chemostratigraphic approach has been chosen and biogenic shell material produced by brachiopods, oysters and lithiotids is evaluated for its reliability to act as proxy of the original Jurassic seawater strontium isotope composition. Low-Mg calcite shells have been collected from three stratigraphic sections accessible in open-cast quarries located in the Lower Saxony Basin of Northern Germany. In order to identify diagenetically altered shell calcite, trace element and stable isotope analysis of 227 calcite samples (oysters=101; brachiopods=60; Trichites=52) has been carried out. The geochemical results reveal that (1) concentration of different trace elements varies between the different groups of shell-forming organisms, which may be related to vital effects and (2) high strontium contents, low Mn and Fe contents and the lack of correlation between these elements indicate near-pristine calcite shells, and therefore shells are supposed to record the ambient sea water composition during the Late Jurassic. Strontium-isotope (87Sr/86Sr) analysis of diagenetically screened samples indicates an Early Kimmeridgian age of the studied deposits, which is in accordance with ostracod biostratigraphic data. An increasing trend in 87Sr/86Sr with stratigraphic height fits well with the global strontium-isotope curve. Besides, similar 87Sr/86Sr ratios derived from different organisms from a single stratigraphic level highlight the suitability of the shells for strontium-isotope stratigraphy. Despite the shallow-marine character of the studied deposits, no evidence for significant riverine influence on the strontium-isotope signature is observed. The new chemostratigraphic data will provide a more precise age assignment for Kimmeridgian strata in the Lower Saxony Basin and thus enable the establishment of a solid integrated stratigraphic scheme that can be used for correlation on both regional and global scale.
OpenSim: A Flexible Distributed Neural Network Simulator with Automatic Interactive Graphics.

PubMed

Jarosch, Andreas; Leber, Jean Francois

1997-06-01

An object-oriented simulator called OpenSim is presented that achieves a high degree of flexibility by relying on a small set of building blocks. The state variables and algorithms put in this framework can easily be accessed through a command shell. This allows one to distribute a large-scale simulation over several workstations and to generate the interactive graphics automatically. OpenSim opens new possibilities for cooperation among Neural Network researchers. Copyright 1997 Elsevier Science Ltd.
The chemical composition of the egg shells of the potato cyst-nematode, Heterodera rostochiensis Woll

PubMed Central

Clarke, A. J.; Cox, Patricia M.; Shepherd, Audrey M.

1967-01-01

1. Eggs of the potato cyst-nematode (Heterodera rostochiensis Woll.) were isolated by sieving a suspension of crushed cysts. Eggs were broken open by ultrasonic vibration and the egg shells separated from the released larvae by centrifuging in a potassium tartrate density gradient. About 1 mg. of dried egg shells was obtained from 1000 cysts. 2. The major constituent of the egg shells was protein (59%, calculated from nitrogen content). About 80% of the egg shells went into solution on acid hydrolysis. Of the 18 amino acids determined with the Technicon Auto-Analyser, proline was most abundant and, with aspartic acid, glycine and serine, made up about 64% by weight of the total amino acids. The small amounts of aromatic and sulphur-containing amino acids, and the presence of hydroxy-proline, indicate a collagen-like protein. 3. The egg shells gave a positive van Wisselingh colour test for chitin, and glucosamine was detected in their acid hydrolysate by chromatography. The glucosamine content of the egg shells, determined by the Elson–Morgan colorimetric method, was 7%, corresponding to about 9% chitin. 4. Dried egg shells contained about 7% of lipid, 6% of carbohydrate and 3% of ash. Polyphenols (3% by weight of the egg shells) were detected in the acid hydrolysates. 5. Neither the collagen nor the chitin showed evidence of crystallinity when examined by X-ray diffraction. PMID:6069200
Proposal for a CLIPS software library

NASA Technical Reports Server (NTRS)

Porter, Ken

1991-01-01

This paper is a proposal to create a software library for the C Language Integrated Production System (CLIPS) expert system shell developed by NASA. Many innovative ideas for extending CLIPS were presented at the First CLIPS Users Conference, including useful user and database interfaces. CLIPS developers would benefit from a software library of reusable code. The CLIPS Users Group should establish a software library-- a course of action to make that happen is proposed. Open discussion to revise this library concept is essential, since only a group effort is likely to succeed. A response form intended to solicit opinions and support from the CLIPS community is included.
Dye-sensitized solar cells employing a SnO2-TiO2 core-shell structure made by atomic layer deposition.

PubMed

Karlsson, Martin; Jõgi, Indrek; Eriksson, Susanna K; Rensmo, Håkan; Boman, Mats; Boschloo, Gerrit; Hagfeldt, Anders

2013-01-01

This paper describes the synthesis and characterization of core-shell structures, based on SnO2 and TiO2, for use in dye-sensitized solar cells (DSC). Atomic layer deposition is employed to control and vary the thickness of the TiO2 shell. Increasing the TiO2 shell thickness to 2 nm improved the device performance of liquid electrolyte-based DSC from 0.7% to 3.5%. The increase in efficiency originates from a higher open-circuit potential and a higher short-circuit current, as well as from an improvement in the electron lifetime. SnO2-TiO2 core-shell DSC devices retain their photovoltage in darkness for longer than 500 seconds, demonstrating that the electrons are contained in the core material. Finally core-shell structures were used for solid-state DSC applications using the hole transporting material 2,2',7,7',-tetrakis(N, N-di-p-methoxyphenyl-amine)-9,9',-spirofluorene. Similar improvements in device performance were obtained for solid-state DSC devices.
Multibody dynamic analysis using a rotation-free shell element with corotational frame

NASA Astrophysics Data System (ADS)

Shi, Jiabei; Liu, Zhuyong; Hong, Jiazhen

2018-03-01

Rotation-free shell formulation is a simple and effective method to model a shell with large deformation. Moreover, it can be compatible with the existing theories of finite element method. However, a rotation-free shell is seldom employed in multibody systems. Using a derivative of rigid body motion, an efficient nonlinear shell model is proposed based on the rotation-free shell element and corotational frame. The bending and membrane strains of the shell have been simplified by isolating deformational displacements from the detailed description of rigid body motion. The consistent stiffness matrix can be obtained easily in this form of shell model. To model the multibody system consisting of the presented shells, joint kinematic constraints including translational and rotational constraints are deduced in the context of geometric nonlinear rotation-free element. A simple node-to-surface contact discretization and penalty method are adopted for contacts between shells. A series of analyses for multibody system dynamics are presented to validate the proposed formulation. Furthermore, the deployment of a large scaled solar array is presented to verify the comprehensive performance of the nonlinear shell model.
Pyrolaser Operating System

NASA Technical Reports Server (NTRS)

Roberts, Floyd E., III

1994-01-01

Software provides for control and acquisition of data from optical pyrometer. There are six individual programs in PYROLASER package. Provides quick and easy way to set up, control, and program standard Pyrolaser. Temperature and emisivity measurements either collected as if Pyrolaser in manual operating mode or displayed on real-time strip charts and stored in standard spreadsheet format for posttest analysis. Shell supplied to allow macros, which are test-specific, added to system easily. Written using Labview software for use on Macintosh-series computers running System 6.0.3 or later, Sun Sparc-series computers running Open-Windows 3.0 or MIT's X Window System (X11R4 or X11R5), and IBM PC or compatible computers running Microsoft Windows 3.1 or later.
Ray Solutions to Sound Scattering by Complex Bodies: Application to Zooplankton.

DTIC Science & Technology

2000-02-14

marine snail that swims (elastic shelled body), and (c) siphonophore , a gas- bearing animal (fluid-like tissue containing gas). From Ref. 1...1- LU -100 ^/Vyvv -100 EUPHAUSIID GASTROPOD SIPHONOPHORE 400 500 600 700 800 400 500 600 700 800 FREQUENCY (kHz) FIGURE 2 Target...whose bodies consist of an irregular elastic shell with an opening, and a siphonophore whose body is mostly a fluid-like tissue that contains a
Temporal and local variations in biochemical composition of Crassostrea gigas shells

NASA Astrophysics Data System (ADS)

Almeida, Maria J.; Machado, Jorge; Moura, Gabriela; Azevedo, Manuela; Coimbra, João

1998-12-01

The objective of this work was to find relations between organic and inorganic shell components. Crassostrea gigas shells were analysed from live specimens collected at five different stations: the Lima estuary (1), the Ria de Aveiro (2, 3), and the Mondego estuary (4, 5), Portugal. About 30% of the oysters, from stations 1, 2 and 3 had shell-thickness-index values ≤10, indicating a severe thickening. Oysters from the Mondego estuary contained mud blisters due to Polydora infestations. Oysters from station 3 had thicker shells and showed a higher Pb content in shell and tissues than oysters from the other stations. Amino-acid composition changed mainly according to the modified protein (jelly-like substance) probably produced by the presence of TBT (tributyltin) in the water; in particular, we observed an increase in glutamic acid and threonine and a decrease in major amino acids such as aspartic acid, serine and glycine. Elemental shell composition was mainly associated with environmental conditions: shells from stations in open areas had higher Li, Cd, Cr and Ca and lower Mn levels than those from semi-enclosed areas (fish farms). Discriminant analyses against the three kinds of shell observed (normal, thick and infested), using chemical elements and amino acids as discriminant variables, showed the infested group to have the biggest differences. There was no correlation between amino-acid and chemical-element patterns in shell composition. Observed changes in amino-acid pattern, probably due to TBT, did not imply a simultaneous change of elemental composition.
Controllable synthesis of ZnxCd1-xS@ZnO core-shell nanorods with enhanced photocatalytic activity.

PubMed

Xie, Shilei; Lu, Xihong; Zhai, Teng; Gan, Jiayong; Li, Wei; Xu, Ming; Yu, Minghao; Zhang, Yuan-Ming; Tong, Yexiang

2012-07-17

We report the synthesis of Zn(x)Cd(1-x)S@ZnO nanorod arrays via a facile two-step process and the implementation of these core-shell nanorods as an environmental friendly and recyclable photocatalyst for methyl orange degradation. The band gap of Zn(x)Cd(1-x)S@ZnO core-shell nanorods can be readily tunable by adjusting the ratio of Zn/Cd during the synthesis. These Zn(x)Cd(1-x)S@ZnO core-shell nanorods exhibit a high photocatalytic activity and good stability in the degradation of the methyl orange. Moreover, these films grown on FTO substrates make the collection and recycle of the photocatalyst easier. These findings may open new opportunities for the design of effective, stable, and easy-recyclable photocatalytic materials.
Bioactive compounds in cashew nut (Anacardium occidentale L.) kernels: effect of different shelling methods.

PubMed

Trox, Jennifer; Vadivel, Vellingiri; Vetter, Walter; Stuetz, Wolfgang; Scherbaum, Veronika; Gola, Ute; Nohr, Donatus; Biesalski, Hans Konrad

2010-05-12

In the present study, the effects of various conventional shelling methods (oil-bath roasting, direct steam roasting, drying, and open pan roasting) as well as a novel "Flores" hand-cracking method on the levels of bioactive compounds of cashew nut kernels were investigated. The raw cashew nut kernels were found to possess appreciable levels of certain bioactive compounds such as beta-carotene (9.57 microg/100 g of DM), lutein (30.29 microg/100 g of DM), zeaxanthin (0.56 microg/100 g of DM), alpha-tocopherol (0.29 mg/100 g of DM), gamma-tocopherol (1.10 mg/100 g of DM), thiamin (1.08 mg/100 g of DM), stearic acid (4.96 g/100 g of DM), oleic acid (21.87 g/100 g of DM), and linoleic acid (5.55 g/100 g of DM). All of the conventional shelling methods including oil-bath roasting, steam roasting, drying, and open pan roasting revealed a significant reduction, whereas the Flores hand-cracking method exhibited similar levels of carotenoids, thiamin, and unsaturated fatty acids in cashew nuts when compared to raw unprocessed samples.
A thermoresponsive nanorattle containing two different catalysts for controllable one-pot tandem catalysis

NASA Astrophysics Data System (ADS)

Niu, Chengrong; Hu, Jie; Li, Yinfeng; Leng, Jinghang; Li, Songjun

2018-03-01

In the present work, a thermoresponsive nanorattle with a Ag nanoparticle (NP) core (one catalyst in the nanorattle), and a poly(N-isopropylacrylamide) shell was developed. An imidazole group was grafted on the polymer shell by copolymerization as the other catalyst. Owing to the catalytic activities of the imidazole group and Ag NP with regards to hydrolysis and reduction, respectively, this nanorattle exhibited tandem-reaction catalytic abilities. In addition, because of the shrinkage of the poly(N-isopropylacrylamide) shell at high temperatures, the tandem reaction could be controlled to stop at the first reaction step. That is to say, only the hydrolysis reaction was catalyzed by the imidazole group being grafted on the surface of the shell. The reduction step in the tandem reaction catalyzed by the Ag particle, however, was switched off by the shrinkage of the poly(N-isopropylacrylamide) shell. This protocol opens up an opportunity to develop controllable catalysts for complicated chemical processes.
Heat transfer and thermal management of electric vehicle batteries with phase change materials

NASA Astrophysics Data System (ADS)

Ramandi, M. Y.; Dincer, I.; Naterer, G. F.

2011-07-01

This paper examines a passive thermal management system for electric vehicle batteries, consisting of encapsulated phase change material (PCM) which melts during a process to absorb the heat generated by a battery. A new configuration for the thermal management system, using double series PCM shells, is analyzed with finite volume simulations. A combination of computational fluid dynamics (CFD) and second law analysis is used to evaluate and compare the new system against the single PCM shells. Using a finite volume method, heat transfer in the battery pack is examined and the results are used to analyse the exergy losses. The simulations provide design guidelines for the thermal management system to minimize the size and cost of the system. The thermal conductivity and melting temperature are studied as two important parameters in the configuration of the shells. Heat transfer from the surroundings to the PCM shell in a non-insulated case is found to be infeasible. For a single PCM system, the exergy efficiency is below 50%. For the second case for other combinations, the exergy efficiencies ranged from 30-40%. The second shell content did not have significant influence on the exergy efficiencies. The double PCM shell system showed higher exergy efficiencies than the single PCM shell system (except a case for type PCM-1). With respect to the reference environment, it is found that in all cases the exergy efficiencies decreased, when the dead-state temperatures rises, and the destroyed exergy content increases gradually. For the double shell systems for all dead-state temperatures, the efficiencies were very similar. Except for a dead-state temperature of 302 K, with the other temperatures, the exergy efficiencies for different combinations are well over 50%. The range of exergy efficiencies vary widely between 15 and 85% for a single shell system, and between 30-80% for double shell systems.

Synthesis of the RGO/Al2O3 core-shell nanocomposite flakes and characterization of their unique electrostatic properties using zeta potential measurements

NASA Astrophysics Data System (ADS)

Jastrzębska, A. M.; Karcz, J.; Letmanowski, R.; Zabost, D.; Ciecierska, E.; Zdunek, J.; Karwowska, E.; Siekierski, M.; Olszyna, A.; Kunicki, A.

2016-01-01

The aim of this study was to describe the influence of the modification of electrostatic properties of RGO/Al2O3 core-shell nanocomposite flakes. The amount of crystalline form of aluminum oxide was very small. It existed mostly in amorphous phase in the form of covalently bonded to GO surface. The morphological, structural and physicochemical investigations results showed that spherical Al2O3 nanoparticles (ca. 41 nm) in gamma phase completely covered the surface of curly-shaped RGO flakes and acted as a spreader between individual flakes. The high BET specific surface area of the analyzed composite (119.71 m2/g) together with very low open porosity (0.479 cm3/g) indicated that RGO/Al2O3 nanocomposite flakes showed low tendency to agglomeration. The zeta potential curves obtained for RGO/Al2O3 core-shell nanocomposite flakes were differing from curves obtained for GO and Al2O3 suspensions in distilled water and neutral environment. The specific electrostatic properties of the core-shell system of RGO/Al2O3 flakes had an influence on its surface charge (zeta potential) which was measured by applying an external electric field. The FTIR and Raman investigations results also confirmed that the Cdbnd O species were not taking part in the surface amphoteric reactions resulting in the formation of electrostatic surface charge.
Molecularly Tuning the Radicaloid N-H···O═C Hydrogen Bond.

PubMed

Lu, Norman; Chung, Wei-Cheng; Ley, Rebecca M; Lin, Kwan-Yu; Francisco, Joseph S; Negishi, Ei-Ichi

2016-03-03

Substituent effects on the open shell N-H···O═C hydrogen-bond has never been reported. This study examines how 12 functional groups composed of electron donating groups (EDG), halogen atoms and electron withdrawing groups (EWG) affect the N-H···O═C hydrogen-bond properties in a six-membered cyclic model system of O═C(Y)-CH═C(X)N-H. It is found that group effects on this open shell H-bonding system are significant and have predictive trends when X = H and Y is varied. When Y is an EDG, the N-H···O═C hydrogen-bond is strengthened; and when Y is an EWG, the bond is weakened; whereas the variation in electronic properties of X group do not exhibit a significant impact upon the hydrogen bond strength. The structural impact of the stronger N-H···O═C hydrogen-bond are (1) shorter H and O distance, r(H···O) and (2) a longer N-H bond length, r(NH). The stronger N-H···O═C hydrogen-bond also acts to pull the H and O in toward one another which has an effect on the bond angles. Our findings show that there is a linear relationship between hydrogen-bond angle and N-H···O═C hydrogen-bond energy in this unusual H-bonding system. In addition, there is a linear correlation of the r(H···O) and the hydrogen bond energy. A short r(H···O) distance corresponds to a large hydrogen bond energy when Y is varied. The observed trends and findings have been validated using three different methods (UB3LYP, M06-2X, and UMP2) with two different basis sets.
Nanoconfinement Effects in Catalysis

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

Kung, Harold H.

In this investigation, the unique properties that stem from the constrained environment and enforced proximity of functional groups at the active site were demonstrated for a number of systems. The first system is a nanocage structure with silicon-based, atom-thick shells and molecular-size cavities. The shell imparts the expected size exclusion for access to the interior cavity, and the confined space together with the hydrophobic shell strongly influences the stability of charged groups. One consequence is that the interior amine groups in a siloxane nanocage exhibit a shift in their protonation ability that is equivalent to about 4 pH units. Inmore » another nanocage structure designed to possess a core-shell structure in which the core periphery is decorated with carboxylic acid groups and the shell interior is populated with silanol groups, the restricted motion of the core results in limiting the stoichiometry of reaction between carboxylic acid and a Co 2CO 8 complex, which leads to formation and stabilization of Co(I) ions in the nanocage. The second designed catalytic structure is a supported, isolated, Lewis acid Sn-oxide unit derived from a (POSS)-Sn-(POSS) molecular complex (POSS = incompletely condensed silsesquioxane). The Sn center in the (POSS)-Sn-(POSS) complex is present in a tetrahedral coordination, as confirmed by single crystal x-ray crystallography and Sn NMR, and its Lewis acid character is demonstrated with its binding to amines. The retention of the tetrahedral coordination of Sn after heterogenization and mild oxidative treatment is confirmed by characterization using EXAFS, NMR, UV-vis, and DRIFT, and its Lewis acid character is confirmed by stoichiometric binding with pyridine. This Sn-catalyst is active in hydride transfer reactions as a typical solid Lewis acid. In addition, the Sn centers can also create Brønsted acidity with alcohol by binding the alcohol strongly as alkoxide and transferring the hydroxyl H to the neighboring Sn-O-Si bond. The resulting acidic silanol is active in epoxide ring opening and acetalization reactions. The open structure of the Sn center makes it accessible to larger molecules, including cellobiose which can be converted to 5-(hydroxymethyl)-furfural. The third structure is a support planted with functional group pairing of a known separation distance. Using a precursor molecule that contains a hydrolysable silyl ester bond, and making use of known chemistry to convert silanol groups into amino/pyridyl and phosphinyl groups, silica surfaces with carboxylic acid/silanol, carboxylic acid/amine, carboxylic acid/pyridine, and carboxylic acid/phosphine pairs can be constructed. The amino groups paired with carboxylic acid on such a surface is more active in the Henry reaction of 4-nitobenzaldehyde with nitromethane.« less
GAUSSIAN 76: An ab initio Molecular Orbital Program

DOE R&D Accomplishments Database

Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

1978-01-01

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.
User document for computer programs for ring-stiffened shells of revolution

NASA Technical Reports Server (NTRS)

Cohen, G. A.

1973-01-01

A user manual and related program documentation is presented for six compatible computer programs for structural analysis of axisymmetric shell structures. The programs apply to a common structural model but analyze different modes of structural response. In particular, they are: (1) Linear static response under asymmetric loads; (2) Buckling of linear states under asymmetric loads; (3) Nonlinear static response under axisymmetric loads; (4) Buckling nonlinear states under axisymmetric (5) Imperfection sensitivity of buckling modes under axisymmetric loads; and (6) Vibrations about nonlinear states under axisymmetric loads. These programs treat branched shells of revolution with an arbitrary arrangement of a large number of open branches but with at most one closed branch.
Novel core-shell (TiO2@Silica) nanoparticles for scattering medium in a random laser: higher efficiency, lower laser threshold and lower photodegradation.

PubMed

Jimenez-Villar, Ernesto; Mestre, Valdeci; de Oliveira, Paulo C; de Sá, Gilberto F

2013-12-21

There has been growing interest in scattering media in recent years, due to their potential applications as solar collectors, photocatalyzers, random lasers and other novel optical devices. Here, we have introduced a novel core-shell scattering medium for a random laser composed of TiO2@Silica nanoparticles. Higher efficiency, lower laser threshold and long photobleaching lifetime in random lasers were demonstrated. This has introduced a new method or parameter (fraction of absorbed pumping), which opens a new avenue to characterize and study the scattering media. Optical chemical and colloidal stabilities were combined by coating a suitable silica shell onto TiO2 nanoparticles.
Shoulder replacement

MedlinePlus

... the opening at the end of the shoulder blade, called the socket. This type of joint allows ... head. The socket part (glenoid) of your shoulder blade will be replaced with a smooth plastic shell ( ...
Latitudinal distributions and composition of radiation on open drift shells in the altitude range 200 to 400 km

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

Tsaplin, V.S.; Shavrin, P.I.; Savun, O.I.

1973-01-01

S>Translated from Kosm. Issled.; 11: No. 4, 563-573(1973). An account of ihe results of measurements made on the satellites Kosmos 138, Kosmos 137, and Kosmos 219 in 1966-1967 is given. The latitudinal distributions of radiation in different energy ranges in the region with h/sub min/< 0 were obtained. A relationship between the intensity of the soft component and the geomagnetic activity was found. Information regarding the composition of the rsdiation on open drift shells in a wide range of latitudes is derived from a comparison of the data of various detectors. The paper concludes with a brief review of ihemore » results of measurement of local radiation on different vehicles. (auth)« less
Porous Core-Shell Nanostructures for Catalytic Applications

NASA Astrophysics Data System (ADS)

Ewers, Trevor David

Porous core-shell nanostructures have recently received much attention for their enhanced thermal stability. They show great potential in the field of catalysis, as reactant gases can diffuse in and out of the porous shell while the core particle is protected from sintering, a process in which particles coalesce to form larger particles. Sintering is a large problem in industry and is the primary cause of irreversible deactivation. Despite the obvious advantages of high thermal stability, porous core-shell nanoparticles can be developed to have additional interactive properties from the combination of the core and shell together, rather than just the core particle alone. This dissertation focuses on developing new porous core-shell systems in which both the core and shell take part in catalysis. Two types of systems are explored; (1) yolk-shell nanostructures with reducible oxide shells formed using the Kirkendall effect and (2) ceramic-based porous oxide shells formed using sol-gel chemistry. Of the Kirkendall-based systems, Au FexOy and Cu CoO were synthesized and studied for catalytic applications. Additionally, ZnO was explored as a potential shelling material. Sol-gel work focused on optimizing synthetic methods to allow for coating of small gold particles, which remains a challenge today. Mixed metal oxides were explored as a shelling material to make dual catalysts in which the product of a reaction on the core particle becomes a reactant within the shell.
Shell architecture: a novel proxy for paleotemperature reconstructions?

NASA Astrophysics Data System (ADS)

Milano, Stefania; Nehrke, Gernot; Wanamaker, Alan D., Jr.; Witbaard, Rob; Schöne, Bernd R.

2017-04-01

Mollusk shells are unique high-resolution paleoenvironmental archives. Their geochemical properties, such as oxygen isotope composition (δ18Oshell) and element-to-calcium ratios, are routinely used to estimate past environmental conditions. However, the existing proxies have certain drawbacks that can affect paleoreconstruction robustness. For instance, the estimation of water temperature of brackish and near-shore environments can be biased by the interdependency of δ18Oshell from multiple environmental variables (water temperature and δ18Owater). Likely, the environmental signature can be masked by physiological processes responsible for the incorporation of trace elements into the shell. The present study evaluated the use of shell structural properties as alternative environmental proxies. The sensitivity of shell architecture at µm and nm-scale to the environment was tested. In particular, the relationship between water temperature and microstructure formation was investigated. To enable the detection of potential structural changes, the shells of the marine bivalves Cerastoderma edule and Arctica islandica were analyzed with Scanning Electron Microscopy (SEM), nanoindentation and Confocal Raman Microscopy (CRM). These techniques allow a quantitative approach to the microstructural analysis. Our results show that water temperature induces a clear response in shell microstructure. A significant alteration in the morphometric characteristics and crystallographic orientation of the structural units was observed. Our pilot study suggests that shell architecture records environmental information and it has potential to be used as novel temperature proxy in near-shore and open ocean habitats.
Containers and systems for the measurement of radioactive gases and related methods

DOEpatents

Mann, Nicholas R; Watrous, Matthew G; Oertel, Christopher P; McGrath, Christopher A

2017-06-20

Containers for a fluid sample containing a radionuclide for measurement of radiation from the radionuclide include an outer shell having one or more ports between an interior and an exterior of the outer shell, and an inner shell secured to the outer shell. The inner shell includes a detector receptacle sized for at least partial insertion into the outer shell. The inner shell and outer shell together at least partially define a fluid sample space. The outer shell and inner shell are configured for maintaining an operating pressure within the fluid sample space of at least about 1000 psi. Systems for measuring radioactivity in a fluid include such a container and a radiation detector received at least partially within the detector receptacle. Methods of measuring radioactivity in a fluid sample include maintaining a pressure of a fluid sample within a Marinelli-type container at least at about 1000 psi.
Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

NASA Astrophysics Data System (ADS)

Lique, François; Jiménez-Serra, Izaskun; Viti, Serena; Marinakis, Sarantos

2018-01-01

We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.
Stable Tearing and Buckling Responses of Unstiffened Aluminum Shells with Long Cracks

NASA Technical Reports Server (NTRS)

Starnes, James H., Jr.; Rose, Cheryl A.

1999-01-01

The results of an analytical and experimental study of the nonlinear response of thin, unstiffened, aluminum cylindrical shells with a long longitudinal crack are presented. The shells are analyzed with a nonlinear shell analysis code that accurately accounts for global and local structural response phenomena. Results are presented for internal pressure and for axial compression loads. The effect of initial crack length on the initiation of stable crack growth and unstable crack growth in typical shells subjected to internal pressure loads is predicted using geometrically nonlinear elastic-plastic finite element analyses and the crack-tip-opening angle (CTOA) fracture criterion. The results of these analyses and of the experiments indicate that the pressure required to initiate stable crack growth and unstable crack growth in a shell subjected to internal pressure loads decreases as the initial crack length increases. The effects of crack length on the prebuckling, buckling and postbuckling responses of typical shells subjected to axial compression loads are also described. For this loading condition, the crack length was not allowed to increase as the load was increased. The results of the analyses and of the experiments indicate that the initial buckling load and collapse load for a shell subjected to axial compression loads decrease as the initial crack length increases. Initial buckling causes general instability or collapse of a shell for shorter initial crack lengths. Initial buckling is a stable local response mode for longer initial crack lengths. This stable local buckling response is followed by a stable postbuckling response, which is followed by general or overall instability of the shell.
Stable Tearing and Buckling Responses of Unstiffened Aluminum Shells with Long Cracks

NASA Technical Reports Server (NTRS)

Starnes, James H., Jr.; Rose, Cheryl A.

1998-01-01

The results of an analytical and experimental study of the nonlinear response of thin, unstiffened, aluminum cylindrical shells with a long longitudinal crack are presented. The shells are analyzed with a nonlinear shell analysis code that accurately accounts for global and local structural response phenomena. Results are presented for internal pressure and for axial compression loads. The effect of initial crack length on the initiation of stable crack growth and unstable crack growth in typical shells subjected to internal pressure loads is predicted using geometrically nonlinear elastic-plastic finite element analyses and the crack-tip-opening angle (CTOA) fracture criterion. The results of these analyses and of the experiments indicate that the pressure required to initiate stable crack growth and unstable crack growth in a shell subjected to internal pressure loads decreases as the initial crack length increases. The effects of crack length on the prebuckling, buckling and postbuckling responses of typical shells subjected to axial compression loads are also described. For this loading condition, the crack length was not allowed to increase as the load was increased. The results of the analyses and of the experiments indicate that the initial buckling load and collapse load for a shell subjected to axial compression loads decrease as the initial crack length increases. Initial buckling causes general instability or collapse of a shell for shorter initial crack lengths. Initial buckling is a stable local response mode for longer initial crack lengths. This stable local buckling response is followed by a stable postbuckling response, which is followed by general or overall instability of the shell.
Free Vibration Characteristics of Functionally Graded Pre-twisted Conical Shells under Rotation

NASA Astrophysics Data System (ADS)

Das, Apurba; Karmakar, Amit

2017-06-01

This article deals with effect of rotation and pretwist angle on free vibration characteristics of functionally graded conical shells. The dynamic equilibrium equation is derived from Lagrange's equation neglecting the Coriolis effect for moderate rotational speeds. The materials properties of conical shell are varied with a power-law distribution of the volume fractions of their constituents through its thickness. Convergence studies are performed in respect of mesh sizes, and comparisons of the present solutions and those reported in open literature are provided to substantiate the accuracy of the proposed method. Computer codes developed to obtain the numerical results for the combined effects of twist angle and rotational speed on the natural frequencies of functionally graded conical shells. The mode shapes for a typical laminate configuration under different conditions are also illustrated. Numerical results are obtained for the non-dimensional fundamental (NDFF) and second frequencies (NDSF).
Synthesis of Various Metal/TiO2 Core/shell Nanorod Arrays

NASA Astrophysics Data System (ADS)

Zhu, Wei; Wang, Guan-zhong; Hong, Xun; Shen, Xiao-shuang

2011-02-01

We present a general approach to fabricate metal/TiO2 core/shell nanorod structures by two-step electrodeposition. Firstly, TiO2 nanotubes with uniform wall thickness are prepared in anodic aluminum oxide (AAO) membranes by electrodeposition. The wall thickness of the nanotubes could be easily controlled by modulating the deposition time, and their outer diameter and length are only limited by the channel diameter and the thickness of the AAO membranes, respectively. The nanotubes' tops prepared by this method are open, while the bottoms are connected directly with the Au film at the back of the AAO membranes. Secondly, Pd, Cu, and Fe elements are filled into the TiO2 nanotubes to form core/shell structures. The core/shell nanorods prepared by this two-step process are high density and free-standing, and their length is dependent on the deposition time.
The stresses in stiffener openings

NASA Technical Reports Server (NTRS)

Marguerre, K

1942-01-01

The present study treats as a typical example a ring the center line of which is produced by the intersection of two circular cylinders of different diameter. Three load cases are analyzed: (1) Axial and circumferential stresses in both cylinders, the cylinder stresses themselves to be in the ratio conformal to the cylinders loaded under internal pressure. (2) Pure longitudinal tension in the large cylinder. (3) Pure shear (torsion) in the large cylinder. To simplify the calculation, it is assumed that the ring, compared to the shell, is very strong, so that its deformations have no perceptible effect on the stress condition in the shell. This provides an upper limit for the ring stresses actually produced in a shell design, for, according to the theory of stressed skin statics the shells, by elastic flexibility of the ring, regroup the forces deposited on it in such a manner that the ring is relieved.
Ab initio results for intermediate-mass, open-shell nuclei

NASA Astrophysics Data System (ADS)

Baker, Robert B.; Dytrych, Tomas; Launey, Kristina D.; Draayer, Jerry P.

2017-01-01

A theoretical understanding of nuclei in the intermediate-mass region is vital to astrophysical models, especially for nucleosynthesis. Here, we employ the ab initio symmetry-adapted no-core shell model (SA-NCSM) in an effort to push first-principle calculations across the sd-shell region. The ab initio SA-NCSM's advantages come from its ability to control the growth of model spaces by including only physically relevant subspaces, which allows us to explore ultra-large model spaces beyond the reach of other methods. We report on calculations for 19Ne and 20Ne up through 13 harmonic oscillator shells using realistic interactions and discuss the underlying structure as well as implications for various astrophysical reactions. This work was supported by the U.S. NSF (OCI-0904874 and ACI -1516338) and the U.S. DOE (DE-SC0005248), and also benefitted from the Blue Waters sustained-petascale computing project and high performance computing resources provided by LSU.
Helmet of a laminate construction of polycarbonate and polysulfone polymeric material

NASA Technical Reports Server (NTRS)

Kosmo, Joseph J. (Inventor); Dawn, Frederic S. (Inventor)

1991-01-01

An article of laminate construction is disclosed which is comprised of an underlayer of polycarbonate polymer material to which is applied a chemically resistant outer layer of polysulfone. The layers which are joined by compression-heat molding, are molded to form the shape of a body protective shell such as a space helmet comprising a shell of polycarbonate, polysulfone laminate construction attached at its open end to a sealing ring adapted for connection to a space suit. The front portion of the shell provides a transparent visor for the helmet. An outer visor of polycarbonate polysulfone laminate construction is pivotally mounted to the sealing ring for covering the transparent visor portion of the shell during extravehicular activities. The polycarbonate under layer of the outer visor is coated on its inner surface with a vacuum deposit of gold to provide additional thermal radiation resistance.
Nonpolar InGaN/GaN Core-Shell Single Nanowire Lasers.

PubMed

Li, Changyi; Wright, Jeremy B; Liu, Sheng; Lu, Ping; Figiel, Jeffrey J; Leung, Benjamin; Chow, Weng W; Brener, Igal; Koleske, Daniel D; Luk, Ting-Shan; Feezell, Daniel F; Brueck, S R J; Wang, George T

2017-02-08

We report lasing from nonpolar p-i-n InGaN/GaN multi-quantum well core-shell single-nanowire lasers by optical pumping at room temperature. The nanowire lasers were fabricated using a hybrid approach consisting of a top-down two-step etch process followed by a bottom-up regrowth process, enabling precise geometrical control and high material gain and optical confinement. The modal gain spectra and the gain curves of the core-shell nanowire lasers were measured using micro-photoluminescence and analyzed using the Hakki-Paoli method. Significantly lower lasing thresholds due to high optical gain were measured compared to previously reported semipolar InGaN/GaN core-shell nanowires, despite significantly shorter cavity lengths and reduced active region volume. Mode simulations show that due to the core-shell architecture, annular-shaped modes have higher optical confinement than solid transverse modes. The results show the viability of this p-i-n nonpolar core-shell nanowire architecture, previously investigated for next-generation light-emitting diodes, as low-threshold, coherent UV-visible nanoscale light emitters, and open a route toward monolithic, integrable, electrically injected single-nanowire lasers operating at room temperature.

Nonpolar InGaN/GaN core–shell single nanowire lasers

DOE PAGES

Li, Changyi; Wright, Jeremy Benjamin; Liu, Sheng; ...

2017-01-24

We report lasing from nonpolar p-i-n InGaN/GaN multi-quantum well core–shell single-nanowire lasers by optical pumping at room temperature. The nanowire lasers were fabricated using a hybrid approach consisting of a top-down two-step etch process followed by a bottom-up regrowth process, enabling precise geometrical control and high material gain and optical confinement. The modal gain spectra and the gain curves of the core–shell nanowire lasers were measured using micro-photoluminescence and analyzed using the Hakki-Paoli method. Significantly lower lasing thresholds due to high optical gain were measured compared to previously reported semipolar InGaN/GaN core–shell nanowires, despite significantly shorter cavity lengths and reducedmore » active region volume. Mode simulations show that due to the core–shell architecture, annular-shaped modes have higher optical confinement than solid transverse modes. Furthermore, the results show the viability of this p-i-n nonpolar core–shell nanowire architecture, previously investigated for next-generation light-emitting diodes, as low-threshold, coherent UV–visible nanoscale light emitters, and open a route toward monolithic, integrable, electrically injected single-nanowire lasers operating at room temperature.« less
Bessel Fourier orientation reconstruction: an analytical EAP reconstruction using multiple shell acquisitions in diffusion MRI.

PubMed

Hosseinbor, Ameer Pasha; Chung, Moo K; Wu, Yu-Chien; Alexander, Andrew L

2011-01-01

The estimation of the ensemble average propagator (EAP) directly from q-space DWI signals is an open problem in diffusion MRI. Diffusion spectrum imaging (DSI) is one common technique to compute the EAP directly from the diffusion signal, but it is burdened by the large sampling required. Recently, several analytical EAP reconstruction schemes for multiple q-shell acquisitions have been proposed. One, in particular, is Diffusion Propagator Imaging (DPI) which is based on the Laplace's equation estimation of diffusion signal for each shell acquisition. Viewed intuitively in terms of the heat equation, the DPI solution is obtained when the heat distribution between temperatuere measurements at each shell is at steady state. We propose a generalized extension of DPI, Bessel Fourier Orientation Reconstruction (BFOR), whose solution is based on heat equation estimation of the diffusion signal for each shell acquisition. That is, the heat distribution between shell measurements is no longer at steady state. In addition to being analytical, the BFOR solution also includes an intrinsic exponential smootheing term. We illustrate the effectiveness of the proposed method by showing results on both synthetic and real MR datasets.
The argonaut shell: gas-mediated buoyancy control in a pelagic octopus.

PubMed

Finn, Julian K; Norman, Mark D

2010-10-07

Argonauts (Cephalopoda: Argonautidae) are a group of rarely encountered open-ocean pelagic octopuses with benthic ancestry. Female argonauts inhabit a brittle 'paper nautilus' shell, the role of which has puzzled naturalists for millennia. The primary role attributed to the shell has been as a receptacle for egg deposition and brooding. Our observations of wild argonauts have revealed that the thin calcareous shell also functions as a hydrostatic structure, employed by the female argonaut to precisely control buoyancy at varying depths. Female argonauts use the shell to 'gulp' a measured volume of air at the sea surface, seal off the captured gas using flanged arms and forcefully dive to a depth where the compressed gas buoyancy counteracts body weight. This process allows the female argonaut to attain neutral buoyancy at depth and potentially adjust buoyancy to counter the increased (and significant) weight of eggs during reproductive periods. Evolution of this air-capture strategy enables this negatively buoyant octopus to survive free of the sea floor. This major shift in life mode from benthic to pelagic shows strong evolutionary parallels with the origins of all cephalopods, which attained gas-mediated buoyancy via the closed-chambered shells of the true nautiluses and their relatives.
Modeling of batch sorber system: kinetic, mechanistic, and thermodynamic modeling

NASA Astrophysics Data System (ADS)

Mishra, Vishal

2017-10-01

The present investigation has dealt with the biosorption of copper and zinc ions on the surface of egg-shell particles in the liquid phase. Various rate models were evaluated to elucidate the kinetics of copper and zinc biosorptions, and the results indicated that the pseudo-second-order model was more appropriate than the pseudo-first-order model. The curve of the initial sorption rate versus the initial concentration of copper and zinc ions also complemented the results of the pseudo-second-order model. Models used for the mechanistic modeling were the intra-particle model of pore diffusion and Bangham's model of film diffusion. The results of the mechanistic modeling together with the values of pore and film diffusivities indicated that the preferential mode of the biosorption of copper and zinc ions on the surface of egg-shell particles in the liquid phase was film diffusion. The results of the intra-particle model showed that the biosorption of the copper and zinc ions was not dominated by the pore diffusion, which was due to macro-pores with open-void spaces present on the surface of egg-shell particles. The thermodynamic modeling reproduced the fact that the sorption of copper and zinc was spontaneous, exothermic with the increased order of the randomness at the solid-liquid interface.
Heat exchanger

DOEpatents

Brackenbury, Phillip J.

1986-01-01

A heat exchanger comparising a shell attached at its open end to one side of a tube sheet and a detachable head connected to the other side of said tube sheet. The head is divided into a first and second chamber in fluid communication with a nozzle inlet and nozzle outlet, respectively, formed in said tube sheet. A tube bundle is mounted within said shell and is provided with inlets and outlets formed in said tube sheet in communication with said first and second chambers, respectively.
Heat exchanger

DOEpatents

Brackenbury, P.J.

1983-12-08

A heat exchanger comparising a shell attached at its open end to one side of a tube sheet and a detachable head connected to the other side of said tube sheet. The head is divided into a first and second chamber in fluid communication with a nozzle inlet and nozzle outlet, respectively, formed in said tube sheet. A tube bundle is mounted within said shell and is provided with inlets and outlets formed in said tube sheet in communication with said first and second chambers, respectively.
Ultrasonic Device Would Open Pipe Bombs

NASA Technical Reports Server (NTRS)

El-Raheb, Michael S.; Adams, Marc A.; Zwissler, James G.

1991-01-01

Piezoelectric ultrasonic transducer, energized by frequency generator and power supply, vibrates shell of pipe bomb while hardly disturbing explosive inner material. Frequency-control circuitry senses resonance in shell and holds generator at that frequency to induce fatigue cracking in threads of end cap. In addition to disarming bombs, ultrasonically induced fatigue may have other applications. In manufacturing, replaces some machining and cutting operations. In repair of equipment, cleanly and quickly disassembles corroded parts. In demolition of buildings used to dismember steel framework safely and controllably.
Heat exchanger

DOEpatents

Brackenbury, Phillip J.

1986-04-01

A heat exchanger comparising a shell attached at its open end to one side of a tube sheet and a detachable head connected to the other side of said tube sheet. The head is divided into a first and second chamber in fluid communication with a nozzle inlet and nozzle outlet, respectively, formed in said tube sheet. A tube bundle is mounted within said shell and is provided with inlets and outlets formed in said tube sheet in communication with said first and second chambers, respectively.
6. VIEW TO THE NORTHEAST OF WEST BOILER ROOM LUDOWICI ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

6. VIEW TO THE NORTHEAST OF WEST BOILER ROOM LUDOWICI TILE ROOF. THE ROOF OVER THE TURBINE HALL IN THE RIGHT FOREGROUND WAS REPLACED JUST PRIOR TO THE PLANT'S SHUTDOWN IN 1986. SEAGULLS DROP SHELLFISH ON THE HARD LUDOWICI TILE ROOF TO BREAK THEM OPEN. THE WHITE PARTICLES ON THE TILE ROOF ARE SHELL FRAGMENTS. NOTE THE RELATIVE LACK OF SHELLS ON THE SOFTER ASPHALT COMPOSITION ROOF. - New York, New Haven & Hartford Railroad, Cos Cob Power Plant, Sound Shore Drive, Greenwich, Fairfield County, CT
Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments

PubMed Central

He, Didi; Hughes, Sam; Vanden-Hehir, Sally; Georgiev, Atanas; Altenbach, Kirsten; Tarrant, Emma; Mackay, C Logan; Waldron, Kevin J; Clarke, David J; Marles-Wright, Jon

2016-01-01

Ferritins are ubiquitous proteins that oxidise and store iron within a protein shell to protect cells from oxidative damage. We have characterized the structure and function of a new member of the ferritin superfamily that is sequestered within an encapsulin capsid. We show that this encapsulated ferritin (EncFtn) has two main alpha helices, which assemble in a metal dependent manner to form a ferroxidase center at a dimer interface. EncFtn adopts an open decameric structure that is topologically distinct from other ferritins. While EncFtn acts as a ferroxidase, it cannot mineralize iron. Conversely, the encapsulin shell associates with iron, but is not enzymatically active, and we demonstrate that EncFtn must be housed within the encapsulin for iron storage. This encapsulin nanocompartment is widely distributed in bacteria and archaea and represents a distinct class of iron storage system, where the oxidation and mineralization of iron are distributed between two proteins. DOI: http://dx.doi.org/10.7554/eLife.18972.001 PMID:27529188
Gas turbine engine adapted for use in combination with an apparatus for separating a portion of oxygen from compressed air

DOEpatents

Bland, Robert J [Oviedo, FL; Horazak, Dennis A [Orlando, FL

2012-03-06

A gas turbine engine is provided comprising an outer shell, a compressor assembly, at least one combustor assembly, a turbine assembly and duct structure. The outer shell includes a compressor section, a combustor section, an intermediate section and a turbine section. The intermediate section includes at least one first opening and at least one second opening. The compressor assembly is located in the compressor section to define with the compressor section a compressor apparatus to compress air. The at least one combustor assembly is coupled to the combustor section to define with the combustor section a combustor apparatus. The turbine assembly is located in the turbine section to define with the turbine section a turbine apparatus. The duct structure is coupled to the intermediate section to receive at least a portion of the compressed air from the compressor apparatus through the at least one first opening in the intermediate section, pass the compressed air to an apparatus for separating a portion of oxygen from the compressed air to produced vitiated compressed air and return the vitiated compressed air to the intermediate section via the at least one second opening in the intermediate section.
Nineteenth-century collapse of a benthic marine ecosystem on the open continental shelf

PubMed Central

Tomašových, Adam; Kidwell, Susan M.

2017-01-01

The soft-sediment seafloor of the open continental shelf is among the least-known biomes on Earth, despite its high diversity and importance to fisheries and biogeochemical cycling. Abundant dead shells of epifaunal suspension-feeding terebratulid brachiopods (Laqueus) and scallops on the now-muddy mainland continental shelf of southern California reveal the recent, previously unsuspected extirpation of an extensive offshore shell-gravel ecosystem, evidently driven by anthropogenic siltation. Living populations of attached epifauna, which formerly existed in a middle- and outer-shelf mosaic with patches of trophically diverse muds, are restricted today to rocky seafloor along the shelf edge and to the sandier shelves of offshore islands. Geological age-dating of 190 dead brachiopod shells shows that (i) no shells have been produced on the mainland shelf within the last 100 years, (ii) their shell production declined steeply during the nineteenth century, and (iii) they had formerly been present continuously for at least 4 kyr. This loss, sufficiently rapid (less than or equal to 100 years) and thorough to represent an ecosystem collapse, coincides with intensification of alluvial-plain land use in the nineteenth century, particularly livestock grazing. Extirpation was complete by the start of twentieth-century urbanization, warming, bottom fishing and scientific surveys. The loss of this filter-feeding fauna and the new spatial homogeneity and dominance of deposit- and detritus-feeders would have altered ecosystem functioning by reducing habitat heterogeneity and seawater filtering. This discovery, attesting to the power of this geological approach to recent ecological transitions, also strongly increases the spatial scope attributable to the negative effects of siltation, and suggests that it has been under-recognized on continental shelves elsewhere as a legacy of coastal land use. PMID:28592668
Nineteenth-century collapse of a benthic marine ecosystem on the open continental shelf.

PubMed

Tomašových, Adam; Kidwell, Susan M

2017-06-14

The soft-sediment seafloor of the open continental shelf is among the least-known biomes on Earth, despite its high diversity and importance to fisheries and biogeochemical cycling. Abundant dead shells of epifaunal suspension-feeding terebratulid brachiopods ( Laqueus ) and scallops on the now-muddy mainland continental shelf of southern California reveal the recent, previously unsuspected extirpation of an extensive offshore shell-gravel ecosystem, evidently driven by anthropogenic siltation. Living populations of attached epifauna, which formerly existed in a middle- and outer-shelf mosaic with patches of trophically diverse muds, are restricted today to rocky seafloor along the shelf edge and to the sandier shelves of offshore islands. Geological age-dating of 190 dead brachiopod shells shows that (i) no shells have been produced on the mainland shelf within the last 100 years, (ii) their shell production declined steeply during the nineteenth century, and (iii) they had formerly been present continuously for at least 4 kyr. This loss, sufficiently rapid (less than or equal to 100 years) and thorough to represent an ecosystem collapse, coincides with intensification of alluvial-plain land use in the nineteenth century, particularly livestock grazing. Extirpation was complete by the start of twentieth-century urbanization, warming, bottom fishing and scientific surveys. The loss of this filter-feeding fauna and the new spatial homogeneity and dominance of deposit- and detritus-feeders would have altered ecosystem functioning by reducing habitat heterogeneity and seawater filtering. This discovery, attesting to the power of this geological approach to recent ecological transitions, also strongly increases the spatial scope attributable to the negative effects of siltation, and suggests that it has been under-recognized on continental shelves elsewhere as a legacy of coastal land use. © 2017 The Author(s).
Chydorid Ephippia - a Promising Tool for Climate Reconstruction

NASA Astrophysics Data System (ADS)

Kultti, S.; Sarmaja-Korjonen, K.; Nevalainen, L.

2007-12-01

Ephippium analysis, a recent palaeolimnological method, uses the two reproduction strategies of littoral water fleas of the family Chydoridae (chydorids) to estimate the past length of open-water season in cold-temperate lakes. In northern lakes chydorids reproduce asexually during most of the open-water season until the oncoming winter triggers sexual reproduction. This results in the appearance of males and sexual females, and after fertilization, the formation of a modified female shell (carapace), the ephippium, which protects the resting eggs. Chitinous chydorid remains, including ephippia, preserve well in lake sediments and can be identified to species level. In a mild climate (long open-water season) the period of asexual reproduction is long compared to the period of sexual reproduction, resulting in a higher proportion of shells of asexual females being deposited in sediments than in cold climates where the proportion of ephippia (shells of sexual females) increases. Surface sediment samples were collected from 90 Finnish lakes. The lakes are situated along a transect across Finland where the average open-water season varies from 213 days in the south to 137 days in the north and where annual temperatures vary from +5° C to -2° C, respectively. We tested with statistical methods the relationship between the present ephippium proportions and the present climate normals (1970 - 2000). The preliminary results indicate a clear increase of ephippium proportions from N 60º to N 70º. The linear correlation is highest between ephippium proportion and June temperature (-0.84***). The aim of the study is to provide a model for climate reconstructions on the basis of the analysed data to be applied on past sediments
Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy

DOE PAGES

Lackner, Florian; Chatterley, Adam S.; Pemmaraju, C. D.; ...

2016-12-21

Femtosecond extreme ultraviolet transient absorption spectroscopy is used to explore strong-field ionization induced dynamics in selenophene (C 4H 4Se). The dynamics are monitored in real-time from the viewpoint of the Se atom by recording the temporal evolution of element-specific spectral features near the Se 3d inner-shell absorption edge (~58 eV). The interpretation of the experimental results is supported by first-principles time-dependent density functional theory calculations. The experiments simultaneously capture the instantaneous population of stable molecular ions, the emergence and decay of excited cation states, and the appearance of atomic fragments. The experiments reveal, in particular, insight into the strong-field inducedmore » ring-opening dynamics in the selenophene cation, which are traced by the emergence of non-cyclic molecules as well as the liberation of Se + ions within an overall time scale of approximately 170 fs. In this study, we propose that both products may be associated with dynamics on the same electronic surfaces but with different degrees of vibrational excitation. The time-dependent inner-shell absorption features provide direct evidence for a complex relaxation mechanism that may be approximated by a two-step model, whereby the initially prepared, excited cyclic cation decays within τ 1 = 80 ± 30 fs into a transient molecular species, which then gives rise to the emergence of bare Se + and ring-open cations within an additional τ 2 = 80 ± 30 fs. The combined experimental and theoretical results suggest a close relationship between σ* excited cation states and the observed ring-opening reactions. In conclusion, the findings demonstrate that the combination of femtosecond time-resolved core-level spectroscopy with ab initio estimates of spectroscopic signatures provide new insights into complex, ultrafast photochemical reactions such as ring-opening dynamics in organic molecules in real-time and with simultaneous sensitivity for electronic and structural rearrangements.« less
Inverse design of multicomponent assemblies

NASA Astrophysics Data System (ADS)

Piñeros, William D.; Lindquist, Beth A.; Jadrich, Ryan B.; Truskett, Thomas M.

2018-03-01

Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology—relative entropy optimization—to determine isotropic interactions that promote assembly of targeted multicomponent phases, and we apply this extension to design interactions for a variety of binary crystals ranging from compact triangular and square architectures to highly open structures with dodecagonal and octadecagonal motifs. We compare the resulting optimized (self- and cross) interactions for the binary assemblies to those obtained from optimization of analogous single-component systems. This comparison reveals that self-interactions act as a "primer" to position particles at approximately correct coordination shell distances, while cross interactions act as the "binder" that refines and locks the system into the desired configuration. For simpler binary targets, it is possible to successfully design self-assembling systems while restricting one of these interaction types to be a hard-core-like potential. However, optimization of both self- and cross interaction types appears necessary to design for assembly of more complex or open structures.
Target electron ionization in Li2+-Li collisions: A multi-electron perspective

NASA Astrophysics Data System (ADS)

Śpiewanowski, M. D.; Gulyás, L.; Horbatsch, M.; Kirchner, T.

2015-05-01

The recent development of the magneto-optical trap reaction-microscope has opened a new chapter for detailed investigations of charged-particle collisions from alkali atoms. It was shown that energy-differential cross sections for ionization from the outer-shell in O8+-Li collisions at 1500 keV/amu can be readily explained with the single-active-electron approximation. Understanding of K-shell ionization, however, requires incorporating many-electron effects. An ionization-excitation process was found to play an important role. We present a theoretical study of target electron removal in Li2+-Li collisions at 2290 keV/amu. The results indicate that in outer-shell ionization a single-electron process plays the dominant part. However, the K-shell ionization results are more difficult to interpret. On one hand, we find only weak contributions from multi-electron processes. On the other hand, a large discrepancy between experimental and single-particle theoretical results indicate that multi-electron processes involving ionization from the outer shell may be important for a complete understanding of the process. Work supported by NSERC, Canada and the Hungarian Scientific Research Fund.
Merging of Kirkendall Growth and Ostwald Ripening: CuO@MnO2 Core-shell Architectures for Asymmetric Supercapacitors

PubMed Central

Huang, Ming; Zhang, Yuxin; Li, Fei; Wang, Zhongchang; Alamusi; Hu, Ning; Wen, Zhiyu; Liu, Qing

2014-01-01

Fabricating hierarchical core-shell nanostructures is currently the subject of intensive research in the electrochemical field owing to the hopes it raises for making efficient electrodes for high-performance supercapacitors. Here, we develop a simple and cost-effective approach to prepare CuO@MnO2 core-shell nanostructures without any surfactants and report their applications as electrodes for supercapacitors. An asymmetric supercapacitor with CuO@MnO2 core-shell nanostructure as the positive electrode and activated microwave exfoliated graphite oxide (MEGO) as the negative electrode yields an energy density of 22.1 Wh kg−1 and a maximum power density of 85.6 kW kg−1; the device shows a long-term cycling stability which retains 101.5% of its initial capacitance even after 10000 cycles. Such a facile strategy to fabricate the hierarchical CuO@MnO2 core-shell nanostructure with significantly improved functionalities opens up a novel avenue to design electrode materials on demand for high-performance supercapacitor applications. PMID:24682149
Two-photon decay of K-shell vacancies in silver atoms

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

Mokler, P.H.; University of Giessen, Giessen; Schaeffer, H.W.

2004-09-01

The spectral distributions for the two-photon decay modes of singly K-shell ionized silver atoms are determined by x-ray-x-ray coincidence measurements. Ag K-shell vacancies were induced by nuclear electron capture decay of radioactive cadmium isotopes {sup 109}Cd and two-photon coincidences were taken back to back (180 deg.) and at a 90 deg. opening angle for the emission. Each of the two-photon transitions from the 2s, 3s, and 3d states exhibits unique angular and spectral distributions. The measurements agree nicely with relativistic self-consistent field calculations of Tong et al. Our results also confirm and extend the earlier experimental data of Ilakovac andmore » co-workers with improved accuracy.« less
Desert Tortoise Head-start Program at Twentynine Palms Marine Base

DTIC Science & Technology

2013-04-02

Hillard. Shell hardness measurement in juvenile desert tortoises, Gopherus agassizii, Herpetological Review, (09 2011): 0. doi: 07/23/2012 2.00...yearlings released to the open desert. Herpetological Conservation and Biology.

Cylindrical Shells Made of Stainless Steel - Investigation of Postbuckling

NASA Astrophysics Data System (ADS)

Stehr, Sebastian; Stranghöner, Natalie

2017-06-01

The relevant load case of open thin-walled shells is often wind loading during construction. Because of the missing stabilization effect of the roof they show a very high sensitivity to buckling which results into higher wall thicknesses. As part of the European RFCS research project BiogaSS the Institute for Metal and Lightweight Structures of the University of Duisburg-Essen carried out investigations on open thin-walled tanks made of austenitic and duplex stainless steels under wind load to study a possible economic advantage which might be gained from the consideration of the elastic postbuckling behaviour. This contribution presents not only experimental and numerical results but also first recommendations regarding the range of possible buckling reduction factors which might be incorporated in future revisions of EN 1993-1-6 and EN 1993-4-2.
Radial direct bandgap p-i-n GaNP microwire solar cells with enhanced short circuit current

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

Sukrittanon, Supanee; Liu, Ren; Pan, Janet L.

2016-08-07

We report the demonstration of dilute nitride heterostructure core/shell microwire solar cells utilizing the combination of top-down reactive-ion etching to create the cores (GaP) and molecular beam epitaxy to create the shells (GaNP). Systematic studies of cell performance over a series of microwire lengths, array periods, and microwire sidewall morphologies examined by transmission electron microscopy were conducted to shed light on performance-limiting factors and to optimize the cell efficiency. We show by microscopy and correlated external quantum efficiency characterization that the open circuit voltage is degraded primarily due to the presence of defects at the GaP/GaNP interface and in themore » GaNP shells, and is not limited by surface recombination. Compared to thin film solar cells in the same growth run, the microwire solar cells exhibit greater short circuit current but poorer open circuit voltage due to greater light absorption and number of defects in the microwire structure, respectively. The comprehensive understanding presented in this work suggests that performance benefits of dilute nitride microwire solar cells can be achieved by further tuning of the epitaxial quality of the underlying materials.« less
Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

PubMed

Boisdenghien, Zino; Fias, Stijn; Van Alsenoy, Christian; De Proft, Frank; Geerlings, Paul

2014-07-28

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J. Chem. Theory Comput., 2013, 9, 1007] was the first effort to truly focus on the non-condensed form of this function for closed (sub)shell atoms in a systematic fashion. In this work, we extend our method to the open shell case. To simplify the plotting of our results, we average our results to a symmetrical quantity χ(r,r'). This allows us to plot the linear response kernel for all elements up to and including argon and to investigate the periodicity throughout the first three rows in the periodic table and in the different representations of χ(r,r'). Within the context of Spin Polarized Conceptual Density Functional Theory, the first two-dimensional plots of spin polarized linear response functions are presented and commented on for some selected cases on the basis of the atomic ground state electronic configurations. Using the relation between the linear response kernel and the polarizability we compare the values of the polarizability tensor calculated using our method to high-level values.
Radial direct bandgap p-i-n GaNP microwire solar cells with enhanced short circuit current

NASA Astrophysics Data System (ADS)

Sukrittanon, Supanee; Liu, Ren; Breeden, Michael C.; Pan, Janet L.; Jungjohann, K. L.; Tu, Charles W.; Dayeh, Shadi A.

2016-08-01

We report the demonstration of dilute nitride heterostructure core/shell microwire solar cells utilizing the combination of top-down reactive-ion etching to create the cores (GaP) and molecular beam epitaxy to create the shells (GaNP). Systematic studies of cell performance over a series of microwire lengths, array periods, and microwire sidewall morphologies examined by transmission electron microscopy were conducted to shed light on performance-limiting factors and to optimize the cell efficiency. We show by microscopy and correlated external quantum efficiency characterization that the open circuit voltage is degraded primarily due to the presence of defects at the GaP/GaNP interface and in the GaNP shells, and is not limited by surface recombination. Compared to thin film solar cells in the same growth run, the microwire solar cells exhibit greater short circuit current but poorer open circuit voltage due to greater light absorption and number of defects in the microwire structure, respectively. The comprehensive understanding presented in this work suggests that performance benefits of dilute nitride microwire solar cells can be achieved by further tuning of the epitaxial quality of the underlying materials.
Radial direct bandgap p-i-n GaNP microwire solar cells with enhanced short circuit current

DOE PAGES

Sukrittanon, Supanee; Liu, Ren; Breeden, Michael C.; ...

2016-08-07

Here, we report the demonstration of dilute nitride heterostructure core/shell microwire solar cells utilizing the combination of top-down reactive-ion etching to create the cores (GaP) and molecular beam epitaxy to create the shells (GaNP). Systematic studies of cell performance over a series of microwire lengths, array periods, and microwire sidewall morphologies examined by transmission electron microscopy were conducted to shed light on performance-limiting factors and to optimize the cell efficiency. We also show by microscopy and correlated external quantum efficiency characterization that the open circuit voltage is degraded primarily due to the presence of defects at the GaP/GaNP interface andmore » in the GaNP shells, and is not limited by surface recombination. Compared to thin film solar cells in the same growth run, the microwire solar cells exhibit greater short circuit current but poorer open circuit voltage due to greater light absorption and number of defects in the microwire structure, respectively. Finally, we present performance benefits of dilute nitride microwire solar cells and show that it can be achieved by further tuning of the epitaxial quality of the underlying materials.« less
Structural fluctuation governed dynamic diradical character in pentacene.

PubMed

Yang, Hongfang; Chen, Mengzhen; Song, Xinyu; Bu, Yuxiang

2015-06-07

We unravel intriguing dynamical diradical behavior governed by structural fluctuation in pentacene using ab initio molecular dynamics simulation. In contrast to static equilibrium configuration of pentacene with a closed-shell ground state without diradical character, due to structural fluctuation, some of its dynamical snapshot configurations exhibit an open-shell broken-symmetry singlet ground state with diradical character, and such diradical character presents irregular pulsing behavior in time evolution. Not all structural changes can lead to diradical character, only those involving the shortening of cross-linking C-C bonds and variations of the C-C bonds in polyacetylene chains are the main contributors. This scenario about diradicalization is distinctly different from that in long acenes. The essence is that structural distortion cooperatively raises the HOMO and lowers the LUMO, efficiently reducing the HOMO-LUMO and singlet-triplet energy gaps, which facilitate the formation of a broken-symmetry open-shell singlet state. The irregular pulsing behavior originates from the mixing of normal vibrations in pentacene. This fascinating behavior suggests the potential application of pentacene as a suitable building block in the design of new electronic devices due to its magnetism-controllability through energy induction. This work provides new insight into inherent electronic property fluctuation in acenes.
Ancient DNA analysis identifies marine mollusc shells as new metagenomic archives of the past.

PubMed

Der Sarkissian, Clio; Pichereau, Vianney; Dupont, Catherine; Ilsøe, Peter C; Perrigault, Mickael; Butler, Paul; Chauvaud, Laurent; Eiríksson, Jón; Scourse, James; Paillard, Christine; Orlando, Ludovic

2017-09-01

Marine mollusc shells enclose a wealth of information on coastal organisms and their environment. Their life history traits as well as (palaeo-) environmental conditions, including temperature, food availability, salinity and pollution, can be traced through the analysis of their shell (micro-) structure and biogeochemical composition. Adding to this list, the DNA entrapped in shell carbonate biominerals potentially offers a novel and complementary proxy both for reconstructing palaeoenvironments and tracking mollusc evolutionary trajectories. Here, we assess this potential by applying DNA extraction, high-throughput shotgun DNA sequencing and metagenomic analyses to marine mollusc shells spanning the last ~7,000 years. We report successful DNA extraction from shells, including a variety of ancient specimens, and find that DNA recovery is highly dependent on their biomineral structure, carbonate layer preservation and disease state. We demonstrate positive taxonomic identification of mollusc species using a combination of mitochondrial DNA genomes, barcodes, genome-scale data and metagenomic approaches. We also find shell biominerals to contain a diversity of microbial DNA from the marine environment. Finally, we reconstruct genomic sequences of organisms closely related to the Vibrio tapetis bacteria from Manila clam shells previously diagnosed with Brown Ring Disease. Our results reveal marine mollusc shells as novel genetic archives of the past, which opens new perspectives in ancient DNA research, with the potential to reconstruct the evolutionary history of molluscs, microbial communities and pathogens in the face of environmental changes. Other future applications include conservation of endangered mollusc species and aquaculture management. © 2017 John Wiley & Sons Ltd.
Structural Performance of Advanced Composite Tow-Steered Shells With Cutouts

NASA Technical Reports Server (NTRS)

Wu, K. Chauncey; Turpin, Jason D.; Stanford, Bret K.; Martin, Robert A.

2014-01-01

The structural performance of two advanced composite tow-steered shells with cutouts, manufactured using an automated fiber placement system, is assessed using both experimental and analytical methods. The shells' fiber orientation angles vary continuously around their circumference from +/-10 degrees on the crown and keel, to +/-45 degrees on the sides. The raised surface features on one shell result from application of all 24 tows during each fiber placement system pass, while the second shell uses the system's tow drop/add capability to achieve a more uniform wall thickness. These unstiffened shells were previously tested in axial compression and buckled elastically. A single cutout, scaled to represent a passenger door on a commercial aircraft, is then machined into one side of each shell. The prebuckling axial stiffnesses and bifurcation buckling loads of the shells with cutouts are also computed using linear finite element structural analyses for initial comparisons with test data. When retested, large deflections were observed around the cutouts, but the shells carried an average of 92 percent of the axial stiffness, and 86 percent of the buckling loads, of the shells without cutouts. These relatively small reductions in performance demonstrate the potential for using tow steering to mitigate the adverse effects of typical design features on the overall structural performance.
Shell tile thermal protection system

NASA Technical Reports Server (NTRS)

Macconochie, I. O.; Lawson, A. G.; Kelly, H. N. (Inventor)

1984-01-01

A reusable, externally applied thermal protection system for use on aerospace vehicles subject to high thermal and mechanical stresses utilizes a shell tile structure which effectively separates its primary functions as an insulator and load absorber. The tile consists of structurally strong upper and lower metallic shells manufactured from materials meeting the thermal and structural requirements incident to tile placement on the spacecraft. A lightweight, high temperature package of insulation is utilized in the upper shell while a lightweight, low temperature insulation is utilized in the lower shell. Assembly of the tile which is facilitated by a self-locking mechanism, may occur subsequent to installation of the lower shell on the spacecraft structural skin.
Modular heat exchanger

DOEpatents

Giardina, A.R.

1981-03-03

A shell and tube heat exchanger is described having a plurality of individually removable tube bundle modules. A lattice of structural steel forming rectangular openings therein is placed at each end of a cylindrical shell. Longitudinal structural members are placed in the shell between corners of the rectangular openings situated on opposite ends of the shell. Intermediate support members interconnect the longitudinal supports so as to increase the longitudinal supports rigidity. Rectangular parallelepiped tube bundle modules occupy the space defined by the longitudinal supports and end supports and each include a rectangular tube sheet situated on each end of a plurality of tubes extending there through, a plurality of rectangular tube supports located between the tube sheets, and a tube bundle module stiffening structure disposed about the bundle's periphery and being attached to the tube sheets and tube supports. The corners of each tube bundle module have longitudinal framework members which are mateable with and supported by the longitudinal support members. Intermediate support members constitute several lattices, each of which is situated in a plane between the end support members. The intermediate support members constituting the several lattices extend horizontally and vertically between longitudinal supports of adjacent tube module voids. An alternative embodiment for intermediate support members constitute a series of structural plates situated at the corners of the module voids and having recesses therein for receiving the respective longitudinal support members adjacent thereto, protrusions separating the recesses, and a plurality of struts situated between protrusions of adjacent structural plates. 12 figs.
Modular heat exchanger

DOEpatents

Giardina, Angelo R. [Marple Township, Delaware County, PA

1981-03-03

A shell and tube heat exchanger having a plurality of individually removable tube bundle modules. A lattice of structural steel forming rectangular openings therein is placed at each end of a cylindrical shell. Longitudinal structural members are placed in the shell between corners of the rectangular openings situated on opposite ends of the shell. Intermediate support members interconnect the longitudinal supports so as to increase the longitudinal supports rigidity. Rectangular parallelpiped tube bundle moldules occupy the space defined by the longitudinal supports and end supports and each include a rectangular tube sheet situated on each end of a plurality of tubes extending therethrough, a plurality of rectangular tube supports located between the tube sheets, and a tube bundle module stiffening structure disposed about the bundle's periphery and being attached to the tube sheets and tube supports. The corners of each tube bundle module have longitudinal framework members which are mateable with and supported by the longitudinal support members. Intermediate support members constitute several lattice, each of which is situate d in a plane between the end support members. The intermediate support members constituting the several lattice extend horizontally and vertically between longitudinal supports of adjacent tube module voids. An alternative embodiment for intermediate support members constitute a series of structural plates situated at the corners of the module voids and having recesses therein for receiving the respective longitudinal support members adjacent thereto, protrusions separating the recesses, and a plurality of struts situated between protrusions of adjacent structural plates.
Potentiometric surface of the intermediate aquifer system, west- central Florida, May 1987

USGS Publications Warehouse

Lewelling, B.R.

1988-01-01

The intermediate aquifer system within the Southwest Florida Water Management District underlies a 5,000 sq mi area of De Soto, Sarasota, Hardee, Manatee, and parts of Charlotte, Hillsborough, Highlands, and Polk Counties. The intermediate aquifer system occurs between the overlying surficial aquifer system and the underlying Floridan aquifer system, and consists of layers of sand, shell, clay, marl, limestone, and dolom of the Tamiami, Hawthorn, and Tampa Formations of late Tertiary age. The intermediate aquifer system contains one or more water-bearing units separated by discontinuous confining units. This aquifer system is the principal source of potable water in the southwestern part of the study area and is widely used as a source of water in other parts where wells are open to the intermediate aquifer system or to both the intermediate and Floridan aquifer systems. Yields of individual wells open to the intermediate aquifer system range from a few gallons to several hundred gallons per minute. The volume of water withdrawn from the intermediate aquifer system is considerably less than that withdrawn from the Floridan aquifer system in the study area. The surface was mapped by determining the altitude of water levels in a network of wells and is represented on maps by contours that connect points of equal altitude. The compos potentiometric surface of all water-bearing units within the intermediate aquifer system is shown. In areas where multiple aquifers exist, wells open to all aquifers were selected for water level measurements whenever possible. In the southwestern and lower coastal region of the study area, two aquifers and confining units are described for the intermediate aquifer system: the Tamiami-upper Hawthorn aquifer and the underlying lower Hawthorn-upper Tampa aquifer. The potentiometric surface of the Tamiami-upper Hawthorn aquifer is also shown. Water levels are from wells drilled and open exclusively to that aquifer. The exact boundary for the Tamiami-upper Hawthorn aquifer is undetermined because of limd geohydrologic data available from wells. (Lantz-PTT)
Nonlinear saturation of wave packets excited by low-energy electron horseshoe distributions.

PubMed

Krafft, C; Volokitin, A

2013-05-01

Horseshoe distributions are shell-like particle distributions that can arise in space and laboratory plasmas when particle beams propagate into increasing magnetic fields. The present paper studies the stability and the dynamics of wave packets interacting resonantly with electrons presenting low-energy horseshoe or shell-type velocity distributions in a magnetized plasma. The linear instability growth rates are determined as a function of the ratio of the plasma to the cyclotron frequencies, of the velocity and the opening angle of the horseshoe, and of the relative thickness of the shell. The nonlinear stage of the instability is investigated numerically using a symplectic code based on a three-dimensional Hamiltonian model. Simulation results show that the dynamics of the system is mainly governed by wave-particle interactions at Landau and normal cyclotron resonances and that the high-order normal cyclotron resonances play an essential role. Specific features of the dynamics of particles interacting simultaneously with two or more waves at resonances of different natures and orders are discussed, showing that such complex processes determine the main characteristics of the wave spectrum's evolution. Simulations with wave packets presenting quasicontinuous spectra provide a full picture of the relaxation of the horseshoe distribution, revealing two main phases of the evolution: an initial stage of wave energy growth, characterized by a fast filling of the shell, and a second phase of slow damping of the wave energy, accompanied by final adjustments of the electron distribution. The influence of the density inhomogeneity along the horseshoe on the wave-particle dynamics is also discussed.
Planetary Ice-Oceans: Numerical Modeling Study of Ice-Shell Growth in Convecting Two-Phase Systems

NASA Astrophysics Data System (ADS)

Allu Peddinti, Divya; McNamara, Allen

2017-04-01

Several icy bodies in the Solar system such as the icy moons Europa and Enceladus exhibit signs of subsurface oceans underneath an ice-shell. For Europa, the geologically young surface, the presence of surface features and the aligned surface chemistry pose interesting questions about formation of the ice-shell and its interaction with the ocean below. This also ties in with its astrobiological potential and implications for similar ice-ocean systems elsewhere in the cosmos. The overall thickness of the H2O layer on Europa is estimated to be 100-150 km while the thickness of the ice-shell is debated. Additionally, Europa is subject to tidal heating due to interaction with Jupiter's immense gravity field. It is of interest to understand how the ice-shell thickness varies in the presence of tidal internal heating and the localization of heating in different regions of the ice-shell. Thus this study aims to determine the effect of tidal internal heating on the growth rate of the ice-shell over time. We perform geodynamic modeling of the ice-ocean system in order to understand how the ice-shell thickness changes with time. The convection code employs the ice Ih-water phase diagram in order to model the two-phase convecting ice-ocean system. All the models begin from an initial warm thick ocean that cools from the top. The numerical experiments analyze three cases: case 1 with no tidal internal heating in the system, case 2 with constant tidal internal heating in the ice and case 3 with viscosity-dependent tidal internal heating in the ice. We track the ice-shell thickness as a function of time as the system cools. Modeling results so far have identified that the shell growth rate changes substantially at a point in time that coincides with a change in the planform of ice-convection cells. Additionally, the velocity vs depth plots indicate a shift from a conduction dominant to a convection dominant ice regime. We compare the three different cases to provide a comprehensive understanding of the temporal variation in the ice-shell thickness due to the addition of heating in the ice.
The Cam Shell: An Innovative Design With Materials and Manufacturing

NASA Technical Reports Server (NTRS)

Chung, W. Richard; Larsen, Frank M.; Kornienko, Rob

2003-01-01

Most of the personal audio and video recording devices currently sold on the open market all require hands to operate. Little consideration was given to designing a hands-free unit. Such a system once designed and made available to the public could greatly benefit mobile police officers, bicyclists, adventurers, street and dirt motorcyclists, horseback riders and many others. With a few design changes water sports and skiing activities could be another large area of application. The cam shell is an innovative design in which an audio and video recording device (such as palm camcorder) is housed in a body-mounted protection system. This system is based on the concept of viewing and recording at the same time. A view cam is attached to a helmet wired to a recording unit encased in a transparent body-mounted protection system. The helmet can also be controlled by remote. The operator will have full control in recording everything. However, the recording unit will be operated completely hands-free. This project will address the design considerations and their effects on material selection and manufacturing. It will enhance the understanding of the structure of materials, and how the structure affects the behavior of the material, and the role that processing play in linking the relationship between structure and properties. A systematic approach to design feasibility study, cost analysis and problem solving will also be discussed.
Magnetite and magnetite/silver core/shell nanoparticles with diluted magnet-like behavior

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

Garza-Navarro, Marco; Torres-Castro, Alejandro, E-mail: alejandro.torrescs@uanl.edu.m; Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia, Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon 66600

2010-01-15

In the present work is reported the use of the biopolymer chitosan as template for the preparation of magnetite and magnetite/silver core/shell nanoparticles systems, following a two step procedure of magnetite nanoparticles in situ precipitation and subsequent silver ions reduction. The crystalline and morphological characteristics of both magnetite and magnetite/silver core/shell nanoparticles systems were analyzed by high resolution transmission electron microscopy (HRTEM) and nanobeam diffraction patterns (NBD). The results of these studies corroborate the core/shell morphology and the crystalline structure of the magnetite core and the silver shell. Moreover, magnetization temperature dependent, M(T), measurements show an unusual diluted magnetic behaviormore » attributed to the dilution of the magnetic ordering in the magnetite and magnetite/silver core/shell nanoparticles systems. - Graphical abstract: Biopolymer chitosan was used as stabilization media to synthesize both magnetite and magnetite/silver core/shell nanoparticles. Results of HRTEM and NBD patterns confirm core/shell morphology of the obtained nanoparticles. It was found that the composites show diluted magnet-like behavior.« less
Effects of the microbubble shell physicochemical properties on ultrasound-mediated drug delivery to the brain.

PubMed

Wu, Shih-Ying; Chen, Cherry C; Tung, Yao-Sheng; Olumolade, Oluyemi O; Konofagou, Elisa E

2015-08-28

Lipid-shelled microbubbles have been used in ultrasound-mediated drug delivery. The physicochemical properties of the microbubble shell could affect the delivery efficiency since they determine the microbubble mechanical properties, circulation persistence, and dissolution behavior during cavitation. Therefore, the aim of this study was to investigate the shell effects on drug delivery efficiency in the brain via blood-brain barrier (BBB) opening in vivo using monodisperse microbubbles with different phospholipid shell components. The physicochemical properties of the monolayer were varied by using phospholipids with different hydrophobic chain lengths (C16, C18, and C24). The dependence on the molecular size and acoustic energy (both pressure and pulse length) were investigated. Our results showed that a relatively small increase in the microbubble shell rigidity resulted in a significant increase in the delivery of 40-kDa dextran, especially at higher pressures. Smaller (3kDa) dextran did not show significant difference in the delivery amount, suggesting that the observed shell effect was molecular size-dependent. In studying the impact of acoustic energy on the shell effects, it was found that they occurred most significantly at pressures causing microbubble destruction (450kPa and 600kPa); by increasing the pulse length to deliver the 40-kDa dextran, the difference between C16 and C18 disappeared while C24 still achieved the highest delivery efficiency. These indicated that the acoustic energy could be used to modulate the shell effects. The acoustic cavitation emission revealed the physical mechanisms associated with different shells. Overall, lipid-shelled microbubbles with long hydrophobic chain length could achieve high delivery efficiency for larger molecules especially with high acoustic energy. Our study, for the first time, offered evidence directly linking the microbubble monolayer shell with their efficacy for drug delivery in vivo. Copyright © 2015 Elsevier B.V. All rights reserved.
Shell effects in a multinucleon transfer process

NASA Astrophysics Data System (ADS)

Zhu, Long; Wen, Pei-Wei; Lin, Cheng-Jian; Bao, Xiao-Jun; Su, Jun; Li, Cheng; Guo, Chen-Chen

2018-04-01

The shell effects in multinucleon transfer process are investigated in the systems 136Xe + 198Pt and 136Xe + 208Pb within the dinuclear system (DNS) model. The temperature dependence of shell corrections on potential energy surface is taken into account in the DNS model and remarkable improvement for description of experimental data is noticed. The reactions 136Xe + 186W and 150Nd + 186W are also studied. It is found that due to shell effects the projectile 150Nd is more promising for producing transtarget nuclei rather than 136Xe with neutron shell closure.
7 CFR 51.1442 - Piece.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Standards for Grades of Shelled Pecans Definitions § 51.1442 Piece. Piece means a portion of a kernel which is less than seven-eighths of a half-kernel, but which will not pass through a round opening two...
24. Historic American Buildings Survey E. W. Russell, Photographer, May ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

24. Historic American Buildings Survey E. W. Russell, Photographer, May 7, 1936 N. DOOR OPENING ON PORTICO (OR ARCADE) - Spring Hill College, Main Building, Old Shell Road, Spring Hill, Mobile County, AL

A Qualitative Approach to the Evaluation of Expert Systems Shells.

ERIC Educational Resources Information Center

Slawson, Dean A.; And Others

This study explores an approach to the evaluation of expert system shells using case studies. The methodology and some of the results of an evaluation of the prototype development of an expert system using the shell "M1" are detailed, including a description of the participants and the project, the data collection process and materials,…
Experimental investigation of a new method for advanced fast reactor shutdown cooling

NASA Astrophysics Data System (ADS)

Pakholkov, V. V.; Kandaurov, A. A.; Potseluev, A. I.; Rogozhkin, S. A.; Sergeev, D. A.; Troitskaya, Yu. I.; Shepelev, S. F.

2017-07-01

We consider a new method for fast reactor shutdown cooling using a decay heat removal system (DHRS) with a check valve. In this method, a coolant from the decay heat exchanger (DHX) immersed into the reactor upper plenum is supplied to the high-pressure plenum and, then, inside the fuel subassemblies (SAs). A check valve installed at the DHX outlet opens by the force of gravity after primary pumps (PP-1) are shut down. Experimental studies of the new and alternative methods of shutdown cooling were performed at the TISEY test facility at OKBM. The velocity fields in the upper plenum of the reactor model were obtained using the optical particle image velocimetry developed at the Institute of Applied Physics (Russian Academy of Sciences). The study considers the process of development of natural circulation in the reactor and the DHRS models and the corresponding evolution of the temperature and velocity fields. A considerable influence of the valve position in the displacer of the primary pump on the natural circulation of water in the reactor through the DHX was discovered (in some modes, circulation reversal through the DHX was obtained). Alternative DHRS designs without a shell at the DHX outlet with open and closed check valve are also studied. For an open check valve, in spite of the absence of a shell, part of the flow is supplied through the DHX pipeline and then inside the SA simulators. When simulating power modes of the reactor operation, temperature stratification of the liquid was observed, which increased in the cooling mode via the DHRS. These data qualitatively agree with the results of tests at BN-600 and BN-800 reactors.
How effective is intermittent chlorination to control adult mussel fouling in cooling water systems?

PubMed

Rajagopal, Sanjeevi; Van der Velde, Gerard; Van der Gaag, Marinus; Jenner, Henk A

2003-01-01

Mussel control in cooling water systems is generally achieved by means of chlorination. Chlorine is applied continuously or intermittently, depending on cost and discharge criteria. In this paper, we examined whether mussels will be able to survive intermittent chlorination because of their ability to close their valves during periods of chlorination. Experiments were carried out using three common species of mussels: a freshwater mussel, Dreissena polymorpha, a brackish water mussel, Mytilopsis leucophaeata and a marine mussel, Mytilus edulis. The mussels were subjected to continuous or intermittent (4 h chlorination followed by 4 h no chlorination) chlorination at concentrations varying from 1 to 3 mg l(-1) and their responses (lethal and sublethal) were compared to those of control mussels. In addition, shell valve activity of mussels was monitored using a Mussel-monitor. Data clearly indicate that mussels shut their valves as soon as chlorine is detected in the environment and open only after chlorine dosing is stopped. However, under continuous chlorination mussels are constrained to keep the shell valves shut continuously. The mussels subjected to continuous chlorination at 1 mg l(-1) showed 100% mortality after 588 h (D. polymorpha), 966 h (Mytilus edulis) and 1104 h (Mytilopsis leucophaeata), while those subjected to intermittent chlorination at 1 mg l(-1) showed very little or no mortality during the same periods. Filtration rate, foot activity index and shell valve movement of D. polymorpha, Mytilopsis leucophaeata and Mytilus edulis decreased more than 90% at 1 mg l(-1) chlorine residual when compared to control. However, mussels subjected to intermittent chlorination showed a similar reduction (about 90%) in filtration rate, foot activity index and shell valve movement during chlorination and 3% during breaks in chlorination. The data indicate that intermittent chlorination between 1 and 3 mg l(-1) applied at 4 h on and 4 h off cycle is unlikely to control biofouling if mussels are the dominant fouling organisms.
Avians as a model system of vascular development.

PubMed

Bressan, Michael; Mikawa, Takashi

2015-01-01

For more than 2,000 years, philosophers and scientists have turned to the avian embryo with questions of how life begins (Aristotle and Peck Generations of Animals. Loeb Classics, vol. XIII. Harvard University Press, Cambridge, 1943; Needham, A history of embryology. Abelard-Schuman, New York, 1959). Then, as now, the unique accessibility of the embryo both in terms of acquisition of eggs from domesticated fowl and ease at which the embryo can be visualized by simply opening the shell has made avians an appealing and powerful model system for the study of development. Thus, as the field of embryology has evolved through observational, comparative, and experimental embryology into its current iteration as the cellular and molecular biology of development, avians have remained a useful and practical system of study.
New Tooling System for Forming Aluminum Beverage Can End Shell

NASA Astrophysics Data System (ADS)

Yamazaki, Koetsu; Otsuka, Takayasu; Han, Jing; Hasegawa, Takashi; Shirasawa, Taketo

2011-08-01

This paper proposes a new tooling system for forming shells of aluminum beverage can ends. At first, forming process of a conversional tooling system has been simulated using three-dimensional finite element models. Simulation results have been confirmed to be consistent with those of axisymmetric models, so simulations for further study have been performed using axisymmetric models to save computational time. A comparison shows that thinning of the shell formed by the proposed tooling system has been improved about 3.6%. Influences of the tool upmost surface profiles and tool initial positions in the new tooling system have been investigated and the design optimization method based on the numerical simulations has been then applied to search optimum design points, in order to minimize thinning subjected to the constraints of the geometrical dimensions of the shell. At last, the performance of the shell subjected to internal pressure has been confirmed to meet design requirements.
A facile in situ self-assembly strategy for large-scale fabrication of CHS@MOF yolk/shell structure and its catalytic application in a flow system.

PubMed

Gao, Hongyi; Luan, Yi; Chaikittikul, Kullapat; Dong, Wenjun; Li, Jie; Zhang, Xiaowei; Jia, Dandan; Yang, Mu; Wang, Ge

2015-03-04

A hierarchical yolk/shell copper hydroxysulfates@MOF (CHS@MOF, where MOF = metal-organic frameworks) structure was fabricated from a homogeneous yolk/shell CHS template composed of an active shell and a stabilized core via a facile self-template strategy at room temperature. The active shell of the template served as the source of metal ion and was in situ transformed into a well-defined MOF crystal shell, and the relatively stabilized core retained its own nature during the formation of the MOF shell. The strategy of in situ transformation of CHS shell to MOF shell avoided the self-nucleation of MOF in the solution and complex multistep procedures. Furthermore, a flow reaction system using CHS@MOF as self-supported stationary-phase catalyst was developed, which demonstrated excellent catalytic performance for aldehyde acetalization with ethanol, and high yields and selectivities were achieved under mild conditions.
Monte Carlo simulation of dynamic phase transitions and frequency dispersions of hysteresis curves in core/shell ferrimagnetic cubic nanoparticle

NASA Astrophysics Data System (ADS)

Vatansever, Erol

2017-05-01

By means of Monte Carlo simulation method with Metropolis algorithm, we elucidate the thermal and magnetic phase transition behaviors of a ferrimagnetic core/shell nanocubic system driven by a time dependent magnetic field. The particle core is composed of ferromagnetic spins, and it is surrounded by an antiferromagnetic shell. At the interface of the core/shell particle, we use antiferromagnetic spin-spin coupling. We simulate the nanoparticle using classical Heisenberg spins. After a detailed analysis, our Monte Carlo simulation results suggest that present system exhibits unusual and interesting magnetic behaviors. For example, at the relatively lower temperature regions, an increment in the amplitude of the external field destroys the antiferromagnetism in the shell part of the nanoparticle, leading to a ground state with ferromagnetic character. Moreover, particular attention has been dedicated to the hysteresis behaviors of the system. For the first time, we show that frequency dispersions can be categorized into three groups for a fixed temperature for finite core/shell systems, as in the case of the conventional bulk systems under the influence of an oscillating magnetic field.
High-Performance Core–Shell Catalyst with Nitride Nanoparticles as a Core: Well-Defined Titanium Copper Nitride Coated with an Atomic Pt Layer for the Oxygen Reduction Reaction

DOE PAGES

Tian, Xinlong; Tang, Haibo; Luo, Junming; ...

2017-04-25

A class of core–shell structured low-platinum catalysts with well-dispersed inexpensive titanium copper nitride nanoparticles as cores and atomic platinum layers as shells exhibiting high activity and stability for the oxygen reduction reaction is successfully developed. In using nitrided carbon nanotubes (NCNTs) as the support greatly improved the morphology and dispersion of the nitride nanoparticles, resulting in significant enhancement of the performance of the catalyst. The optimized catalyst, Ti 0.9Cu 0.1N@Pt/NCNTs, has a Pt mass activity 5 times higher than that of commercial Pt/C, comparable to that of core–shell catalysts with precious metal nanoparticles as the core, and much higher thanmore » that the latter if we take into account the mass activity of all platinum group metals. Furthermore, only a minimal loss of activity can be observed after 10000 potential cycles, demonstrating the catalyst’s high stability. After durability testing, atomic-scale elemental mapping confirmed that the core–shell structure of the catalyst remained intact. This approach may open a pathway for the design and preparation of high-performance inexpensive core–shell catalysts for a wide range of applications in energy conversion processes.« less
The argonaut shell: gas-mediated buoyancy control in a pelagic octopus

PubMed Central

Finn, Julian K.; Norman, Mark D.

2010-01-01

Argonauts (Cephalopoda: Argonautidae) are a group of rarely encountered open-ocean pelagic octopuses with benthic ancestry. Female argonauts inhabit a brittle ‘paper nautilus’ shell, the role of which has puzzled naturalists for millennia. The primary role attributed to the shell has been as a receptacle for egg deposition and brooding. Our observations of wild argonauts have revealed that the thin calcareous shell also functions as a hydrostatic structure, employed by the female argonaut to precisely control buoyancy at varying depths. Female argonauts use the shell to ‘gulp’ a measured volume of air at the sea surface, seal off the captured gas using flanged arms and forcefully dive to a depth where the compressed gas buoyancy counteracts body weight. This process allows the female argonaut to attain neutral buoyancy at depth and potentially adjust buoyancy to counter the increased (and significant) weight of eggs during reproductive periods. Evolution of this air-capture strategy enables this negatively buoyant octopus to survive free of the sea floor. This major shift in life mode from benthic to pelagic shows strong evolutionary parallels with the origins of all cephalopods, which attained gas-mediated buoyancy via the closed-chambered shells of the true nautiluses and their relatives. PMID:20484241
High-Performance Core–Shell Catalyst with Nitride Nanoparticles as a Core: Well-Defined Titanium Copper Nitride Coated with an Atomic Pt Layer for the Oxygen Reduction Reaction

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

Tian, Xinlong; Tang, Haibo; Luo, Junming

A class of core–shell structured low-platinum catalysts with well-dispersed inexpensive titanium copper nitride nanoparticles as cores and atomic platinum layers as shells exhibiting high activity and stability for the oxygen reduction reaction is successfully developed. In using nitrided carbon nanotubes (NCNTs) as the support greatly improved the morphology and dispersion of the nitride nanoparticles, resulting in significant enhancement of the performance of the catalyst. The optimized catalyst, Ti 0.9Cu 0.1N@Pt/NCNTs, has a Pt mass activity 5 times higher than that of commercial Pt/C, comparable to that of core–shell catalysts with precious metal nanoparticles as the core, and much higher thanmore » that the latter if we take into account the mass activity of all platinum group metals. Furthermore, only a minimal loss of activity can be observed after 10000 potential cycles, demonstrating the catalyst’s high stability. After durability testing, atomic-scale elemental mapping confirmed that the core–shell structure of the catalyst remained intact. This approach may open a pathway for the design and preparation of high-performance inexpensive core–shell catalysts for a wide range of applications in energy conversion processes.« less
Fabrication of core-shell micro/nanoparticles for programmable dual drug release by emulsion electrospraying

NASA Astrophysics Data System (ADS)

Wang, Yazhou; Zhang, Yiqiong; Wang, Bochu; Cao, Yang; Yu, Qingsong; Yin, Tieying

2013-06-01

The study aimed at constructing a novel drug delivery system for programmable multiple drug release controlled with core-shell structure. The core-shell structure consisted of chitosan nanoparticles as core and polyvinylpyrrolidone micro/nanocoating as shell to form core-shell micro/nanoparticles, which was fabricated by ionic gelation and emulsion electrospray methods. As model drug agents, Naproxen and rhodamine B were encapsulated in the core and shell regions, respectively. The core-shell micro/nanoparticles thus fabricated were characterized and confirmed by scanning electron microscope, transmission electron microscope, and fluorescence optical microscope. The core-shell micro/nanoparticles showed good release controllability through drug release experiment in vitro. It was noted that a programmable release pattern for dual drug agents was also achieved by adjusting their loading regions in the core-shell structures. The results indicate that emulsion electrospraying technology is a promising approach in fabrication of core-shell micro/nanoparticles for programmable dual drug release. Such a novel multi-drug delivery system has a potential application for the clinical treatment of cancer, tuberculosis, and tissue engineering.
Applying a Qualitative Modeling Shell to Process Diagnosis: The Caster System.

DTIC Science & Technology

1986-03-01

Process Diagnosis: The Caster System by Timothy F. Thompson and William J. Clancey Department of Computer Science Stanford University Stanford, CA 94303...MODELING SHELL TO PROCESS DIAGNOSIS: THE CASTER SYSTEM 12 PERSONAL AUTHOR(S) TIMOTHY F. THOMPSON. WESTINGHOUSE R&D CENTER, WILLIAM CLANCEY, STANFORD...editions are obsolete. Applying a Qualitative Modeling Shell to Process Diagnosis: The Caster System by Timothy F. Thompson, Westinghouse R&D Center
Structural Characterization of Advanced Composite Tow-Steered Shells with Large Cutouts

NASA Technical Reports Server (NTRS)

Wu, K. Chauncey; Turpin, Jason D.; Gardner, Nathaniel W.; Stanford, Bret K.; Martin, Robert A.

2015-01-01

The structural performance of two advanced composite tow-steered shells with large cutouts, manufactured using an automated fiber placement system, is assessed using both experimental and analytical methods. The fiber orientation angles of the shells vary continuously around their circumference from +/- 10 degrees on the crown and keel, to +/- 45 degrees on the sides. The raised surface features on one shell result from application of all 24 tows during each fiber placement system pass, while the second shell uses the tow drop/add capability of the system to achieve a more uniform wall thickness. These unstiffened shells, both without and with small cutouts, were previously tested in axial compression and buckled elastically. In this study, a single unreinforced cutout, scaled to represent a cargo door on a commercial aircraft, is machined into one side of each shell. The prebuckling axial stiffnesses and bifurcation buckling loads of these shells with large cutouts are also computed using linear finite element structural analyses for preliminary comparisons with test data. During testing, large displacements are observed around the large cutouts, but the shells maintain an average of 91 percent of the axial stiffness, and also carry 85 percent of the buckling loads, when compared to the pristine shells without cutouts. These relatively small reductions indicate that there is great potential for using tow steering to mitigate the adverse effects of large cutouts on the overall structural performance.
The Operator Shell: A means of privilege distribution under Unix

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

Neuman, M.; Christoph, G.

1994-03-01

The Operator Shell (Osh) is a setuid root, security enhanced, restricted shell for providing fine-grain distribution of system privileges for a wide range of usages and requirements. Osh offers a marked improvement over other Unix privilege distribution systems in its ability to specify access to both commands and files, auditing features, and familiar interface. This paper describes the design, features, security considerations, internals, and applications of the Operator Shell.
Florida snapping turtle

NASA Image and Video Library

2007-10-22

A rare photo of a Florida snapping turtle out in the open on Beach Road, near NASA's Kennedy Space Center. Found only in Florida and Georgia, this species is related to the common snapping turtle. It is considered a dangerous turtle because it can snap very quickly with its extremely strong jaws. Its tail, which is almost as long as its shell, has saw-edges along the top. The shell also has rough points down the middle. The shell is tan to dark brown and may have green algae growing on it. It can grow to 17 inches long and weigh 45 pounds. Snapping turtles usually live in ponds under the shadows and don’t like to rest in the sun like most turtles. They eat almost anything: water bugs, fish, lizards, small birds, mice, plants and even dead animals.
Florida snapping turtle

NASA Image and Video Library

2007-10-22

A rare photo of a Florida snapping turtle out in the open on Beach Road, near NASA's Kennedy Space Center. Found only in Florida and Georgia, this species is related to the common snapping turtle. It is considered a dangerous turtle because it can snap very quickly with its extremely strong jaws. Its tail, which is almost as long as its shell, has saw-edges along the top. The shell also has rough points down the middle. The shell is tan to dark brown and may have green algae growing on it. It can grow to 17 inches long and weigh 45 pounds. Snapping turtles usually live in ponds under the shadows and don’t like to rest in the sun like most turtles. They eat almost anything: water bugs, fish, lizards, small birds, mice, plants and even dead animals
Real-Time Intracellular Measurements of ROS and RNS in Living Cells with Single Core-Shell Nanowire Electrodes.

PubMed

Zhang, Xin-Wei; Qiu, Quan-Fa; Jiang, Hong; Zhang, Fu-Li; Liu, Yan-Lin; Amatore, Christian; Huang, Wei-Hua

2017-10-09

Nanoelectrodes allow precise and quantitative measurements of important biological processes at the single living-cell level in real time. Cylindrical nanowire electrodes (NWEs) required for intracellular measurements create a great challenge for achieving excellent electrochemical and mechanical performances. Herein, we present a facile and robust solution to this problem based on a unique SiC-core-shell design to produce cylindrical NWEs with superior mechanical toughness provided by the SiC nano-core and an excellent electrochemical performance provided by the ultrathin carbon shell that can be used as such or platinized. The use of such NWEs for biological applications is illustrated by the first quantitative measurements of ROS/RNS in individual phagolysosomes of living macrophages. As the shell material can be varied to meet any specific detection purpose, this work opens up new opportunities to monitor quantitatively biological functions occurring inside cells and their organelles. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Size-selective breaking of the core-shell structure of gallium nanoparticles.

PubMed

Catalán Gómez, Sergio; Redondo-Cubero, Andres; Palomares Simon, Francisco Javier; Vazquez Burgos, Luis; Nogales, Emilio; Nucciarelli, Flavio; Mendez, Bianchi; Gordillo, Nuria; Pau, Jose Luis

2018-06-11

Core-shell gallium nanoparticles (Ga NPs) have recently been proposed as an ultraviolet plasmonic material for different applications but only at room temperature. Here, the thermal stability as a function of the size of the NPs is reported over a wide range of temperatures. We analyse the chemical and structural properties of the oxide shell by x-ray photoelectron spectroscopy and atomic force microscopy. We demonstrate the inverse dependence of the shell breaking temperature with the size of the NPs. Spectroscopic ellipsometry is used for tracking the rupture and its mechanism is systematically investigated by scanning electron microscopy, grazing incidence x-ray diffraction and cathodoluminescence. Taking advantage of the thermal stability of the NPs, we perform complete oxidations that lead to homogenous gallium oxide NPs. Thus, this study set the physical limits of Ga NPs to last at high temperatures, and opens up the possibility to achieve totally oxidized NPs while keeping their sphericity. © 2018 IOP Publishing Ltd.
a-Si:H/SiNW shell/core for SiNW solar cell applications

PubMed Central

2013-01-01

Vertically aligned silicon nanowires have been synthesized by the chemical etching of silicon wafers. The influence of a hydrogenated amorphous silicon (a-Si:H) layer (shell) on top of a silicon nanowire (SiNW) solar cell has been investigated. The optical properties of a-Si:H/SiNWs and SiNWs are examined in terms of optical reflection and absorption properties. In the presence of the a-Si:H shell, 5.2% reflection ratio in the spectral range (250 to 1,000 nm) is achieved with a superior absorption property with an average over 87% of the incident light. In addition, the characteristics of the solar cell have been significantly improved, which exhibits higher open-circuit voltage, short-circuit current, and efficiency by more than 15%, 12%, and 37%, respectively, compared with planar SiNW solar cells. Based on the current–voltage measurements and morphology results, we show that the a-Si:H shell can passivate the defects generated by wet etching processes. PMID:24195734
Controllable Fabrication of Au Nanocups by Confined-Space Thermal Dewetting for OCT Imaging.

PubMed

Gao, Aiqin; Xu, Wenjing; Ponce de León, Yenisey; Bai, Yaocai; Gong, Mingfu; Xie, Kongliang; Park, Boris Hyle; Yin, Yadong

2017-07-01

Here, this study reports a novel confined-space thermal dewetting strategy for the fabrication of Au nanocups with tunable diameter, height, and size of cup opening. The nanocup morphology is defined by the cup-shaped void space created by a yolk-shell silica template that spontaneously takes an eccentric configuration during annealing. Thermal dewetting of Au, which is sandwiched between the yolk and shell, leads to the desired nanocup morphology. With strong scattering in near infrared, the Au nanocups exhibit superior efficiency as contrast agents for spectral-domain optical coherence tomography imaging. This confined-space thermal dewetting strategy is scalable and general, and can be potentially extended to the synthesis of novel anisotropic nanostructures of various compositions that are difficult to produce by conventional wet chemical or physical methods, thus opening up opportunities for many new applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing molecular orientation of P3HT nanofibers in fiber-based organic solar cells

NASA Astrophysics Data System (ADS)

Yoon, Sangcheol; Han, Yaeeun; Hwang, Inchan

2018-01-01

Molecular orientation of conjugated polymers plays a key role in exciton generation/separation and charge transport, and thus significantly influence photovoltaic devices. Herein, we fabricated fiber-based organic solar cells and investigated the photovoltaic parameters with different diameters of fibers and PCBM diffusion. The open-circuit voltage that varies with molecular orientation whether it is face-on or edge-on was observed to differ. The investigation of the open-circuit voltage dependence reveals that thick fibers have core/shell like structures with different orientations. Thick fibers have face-on in the core and edge-on orientations in the shell. The face-on orientations are not preferentially formed in thin fibers, but the PCBM diffusion can induce face-on orientations that exist within the intermixed phase. Our results may shed a light on better understanding on fiber-based solar cells and suggest a way toward improving photovoltaic efficiency. [Figure not available: see fulltext.
Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.
Electronic spectrum of the UO and UO(+) molecules.

PubMed

Tyagi, Rajni; Zhang, Zhiyong; Pitzer, Russell M

2014-12-18

Electronic theory calculations are applied to the study of the UO molecule and the UO(+) ion. Relativistic effective core potentials are used along with the accompanying valence spin-orbit operators. Polarized double-ς and triple-ς basis sets are used. Molecular orbitals are obtained from state-averaged multiconfiguration self-consistent field calculations and then used in multireference spin-orbit configuration interaction calculations with a number of millions of terms. The ground state of UO has open shells of 5f(3)7s(1), angular momentum Ω = 4, and a spin-orbit-induced avoided crossing near the equilibrium internuclear distance. Many UO excited states are studied with rotational constants, intensities, and experimental comparisons. The ground state of UO(+) is of 5f(3) nature with Ω = 9/2. Many UO(+) excited states are also studied. The open-shell nature of both UO and UO(+) leads to many low-lying excited states.
Scalable Synthesis of Triple-Core-Shell Nanostructures of TiO2 @MnO2 @C for High Performance Supercapacitors Using Structure-Guided Combustion Waves.

PubMed

Shin, Dongjoon; Shin, Jungho; Yeo, Taehan; Hwang, Hayoung; Park, Seonghyun; Choi, Wonjoon

2018-03-01

Core-shell nanostructures of metal oxides and carbon-based materials have emerged as outstanding electrode materials for supercapacitors and batteries. However, their synthesis requires complex procedures that incur high costs and long processing times. Herein, a new route is proposed for synthesizing triple-core-shell nanoparticles of TiO 2 @MnO 2 @C using structure-guided combustion waves (SGCWs), which originate from incomplete combustion inside chemical-fuel-wrapped nanostructures, and their application in supercapacitor electrodes. SGCWs transform TiO 2 to TiO 2 @C and TiO 2 @MnO 2 to TiO 2 @MnO 2 @C via the incompletely combusted carbonaceous fuels under an open-air atmosphere, in seconds. The synthesized carbon layers act as templates for MnO 2 shells in TiO 2 @C and organic shells of TiO 2 @MnO 2 @C. The TiO 2 @MnO 2 @C-based electrodes exhibit a greater specific capacitance (488 F g -1 at 5 mV s -1 ) and capacitance retention (97.4% after 10 000 cycles at 1.0 V s -1 ), while the absence of MnO 2 and carbon shells reveals a severe degradation in the specific capacitance and capacitance retention. Because the core-TiO 2 nanoparticles and carbon shell prevent the deformation of the inner and outer sides of the MnO 2 shell, the nanostructures of the TiO 2 @MnO 2 @C are preserved despite the long-term cycling, giving the superior performance. This SGCW-driven fabrication enables the scalable synthesis of multiple-core-shell structures applicable to diverse electrochemical applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Enhance the photoluminescence and radioluminescence of La2Zr2O7:Eu3+ core nanoparticles by coating with a thin Y2O3 shell

NASA Astrophysics Data System (ADS)

Pokhrel, Madhab; Burger, Arnold; Groza, Michael; Mao, Yuanbing

2017-06-01

We report the generation of La2Zr2O7:5%Eu3+@Y2O3 (LZO5E@YO) core@shell crystalline inorganic-inorganic heterogeneous nanoparticles (NPs). The Y2O3 (YO) shell coating process based on a chemical sol-gel method led to the growth of a thin YO shell on the ordered pyrochlore La2Zr2O7:5%Eu3+ (LZO5E) core NPs. Photoluminescence (PL) analyses demonstrated a blue shift of 15 nm on charge transfer (CT) excitation band of the core@shell NPs from that of the core NPs. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) along x-ray diffraction (XRD), Fourier-transform Infrared spectroscopy (FTIR) and x-ray photoelectron spectroscopy (XPS) studies confirmed the formation of the thin YO layer over the LZO5E core NPs. The PL intensity of the LZO5E@YO core@shell NPs was enhanced by three fold compared to that of the LZO5E core NPs, and higher quantum yield (QY) was observed for the former compared to the original NPs by more than 70%. Higher radioluminescence (RL) emission was also observed for the core@shell NPs compared to the core NPs. Our ability of obtaining near-perfect core@shell heterostructure with enhanced luminescence performance opens the door for the development of efficient La2Zr2O7:5%Eu3+@Y2O3 NPs for both optical and x-ray scintillation applications.
Test methods for textile composites

NASA Technical Reports Server (NTRS)

Minguet, Pierre J.; Fedro, Mark J.; Gunther, Christian K.

1994-01-01

Various test methods commonly used for measuring properties of tape laminate composites were evaluated to determine their suitability for the testing of textile composites. Three different types of textile composites were utilized in this investigation: two-dimensional (2-D) triaxial braids, stitched uniweave fabric, and three-dimensional (3-D) interlock woven fabric. Four 2-D braid architectures, five stitched laminates, and six 3-D woven architectures were tested. All preforms used AS4 fibers and were resin-transfer-molded with Shell RSL-1895 epoxy resin. Ten categories of material properties were investigated: tension, open-hole tension, compression, open-hole compression, in-plane shear, filled-hole tension, bolt bearing, interlaminar tension, interlaminar shear, and interlaminar fracture toughness. Different test methods and specimen sizes were considered for each category of test. Strength and stiffness properties obtained with each of these methods are documented in this report for all the material systems mentioned above.
Biodegradable Core-shell Dual-Metal-Organic-Frameworks Nanotheranostic Agent for Multiple Imaging Guided Combination Cancer Therapy

PubMed Central

Wang, Dongdong; Zhou, Jiajia; Shi, Ruohong; Wu, Huihui; Chen, Ruhui; Duan, Beichen; Xia, Guoliang; Xu, Pengping; Wang, Hui; Zhou, Shu; Wang, Chengming; Wang, Haibao; Guo, Zhen; Chen, Qianwang

2017-01-01

Metal-organic-frameworks (MOFs) possess high porosity, large surface area, and tunable functionality are promising candidates for synchronous diagnosis and therapy in cancer treatment. Although large number of MOFs has been discovered, conventional MOF-based nanoplatforms are mainly limited to the sole MOF source with sole functionality. In this study, surfactant modified Prussian blue (PB) core coated by compact ZIF-8 shell (core-shell dual-MOFs, CSD-MOFs) has been reported through a versatile stepwise approach. With Prussian blue as core, CSD-MOFs are able to serve as both magnetic resonance imaging (MRI) and fluorescence optical imaging (FOI) agents. We show that CSD-MOFs crystals loading the anticancer drug doxorubicin (DOX) are efficient pH and near-infrared (NIR) dual-stimuli responsive drug delivery vehicles. After the degradation of ZIF-8, simultaneous NIR irradiation to the inner PB MOFs continuously generate heat that kill cancer cells. Their efficacy on HeLa cancer cell lines is higher compared with the respective single treatment modality, achieving synergistic chemo-thermal therapy efficacy. In vivo results indicate that the anti-tumor efficacy of CSD-MOFs@DOX+NIR was 7.16 and 5.07 times enhanced compared to single chemo-therapy and single thermal-therapy respectively. Our strategy opens new possibilities to construct multifunctional theranostic systems through integration of two different MOFs. PMID:29158848
A comparative study on effects of heterotrophic microbial activity on the stability of bivalve and coral carbonate during early diagenesis.

NASA Astrophysics Data System (ADS)

Lange, Skadi M.; Krause, Stefan; Immenhauser, Adrian; Ritter, Ann-Christin; Gorb, Stanislav N.; Kleinteich, Thomas; Treude, Tina

2016-04-01

Following deposition and shallow burial, marine biogenic carbonates are exposed to an environment that is geochemically affected by a manifold of bacterial metabolic redox processes. To allow for comparison of potential microbe-mediated alteration effects on carbonates, we used aragonitic bivalve shell samples and porous aragonitic coral fragments for incubation experiments in oxic- and anoxic seawater media. The media contained marine sediment slurries or bacterial cultures to mimic the natural processes in vitro. The results for anoxic experimental media containing bivalve shell samples or coral fragments displayed considerable changes in carbonate-system parameters (pH, AT, CA, DIC) and divalent-cation ratios (Mg/Ca, Mg/Sr, Sr/Ca) over time. Furthermore, incubated bivalve shell samples were altered in morphology, elemental composition and isotopic signature. Coral-fragment bearing oxic incubations were run at two temperature regimes and divalent-cation ratios of the high-temperature bacterial medium displayed withdrawal of Ca2+ and Sr2+ from the medium, thus indicating microbe-induced secondary aragonite precipitation. Analyses of coral fragments include electron-microprobe mapping and X-ray microtomography to resolve elemental sample composition and pore-space alteration features, respectively. Up to this point our results indicate that heterotrophic bacterial activity has the potential to affect surficial or open pore space in carbonate archives by increasing rates of alteration relative to sterile environments.
Ambient Stable Radical Cations, Diradicaloid π-Dimeric Dications, Closed-Shell Dications, and Diradical Dications of Methylthio-Capped Rylenes.

PubMed

Qi, Qingbiao; Burrezo, Paula Mayorga; Phan, Hoa; Herng, Tun Seng; Gopalakrishna, Tullimilli Y; Zeng, Wangdong; Ding, Jun; Casado, Juan; Wu, Jishan

2017-06-01

Radical cations and dications of π-conjugated systems play vital roles in organic electronic devices, organic conductors, and conducting polymers. Their structures, charge and spin distribution, and mechanism of charge transport are of great interest. In this article, radical cations and dications of a series of newly synthesized methylthio-capped rylenes were synthesized and isolated. Their ground-state structures, physical properties, and solid-state packing were systematically investigated by various experimental methods, such as X-ray crystallographic analysis, UV/Vis/NIR absorption spectroscopy, (spectro-)electrochemistry, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, superconducting quantum interference device, and Raman spectroscopy, assisted by DFT calculations. It was found that all the charged species show an exceptional stability under ambient air and light conditions due to the efficient spin and charge delocalization over the whole rylene backbone. The dication of hexarylene turned out to have an unusual open-shell singlet rather than closed-shell ground state, thus it can be described as a diradical dication. Dimerization was observed for the radical cations and even the dications in crystals due to the strong intermolecular antiferromagnetic spin-spin interaction and π-π interaction, which result in unique magnetic properties. Such intermolecular association was also observed in solution. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Removal of Protein Capping Enhances the Antibacterial Efficiency of Biosynthesized Silver Nanoparticles

PubMed Central

Jain, Navin; Bhargava, Arpit; Rathi, Mohit; Dilip, R. Venkataramana; Panwar, Jitendra

2015-01-01

The present study demonstrates an economical and environmental affable approach for the synthesis of “protein-capped” silver nanoparticles in aqueous solvent system. A variety of standard techniques viz. UV-visible spectroscopy, transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD) measurements were employed to characterize the shape, size and composition of nanoparticles. The synthesized nanoparticles were found to be homogenous, spherical, mono-dispersed and covered with multi-layered protein shell. In order to prepare bare silver nanoparticles, the protein shell was removed from biogenic nanoparticles as confirmed by UV-visible spectroscopy, FTIR and photoluminescence analysis. Subsequently, the antibacterial efficacy of protein-capped and bare silver nanoparticles was compared by bacterial growth rate and minimum inhibitory concentration assay. The results revealed that bare nanoparticles were more effective as compared to the protein-capped silver nanoparticles with varying antibacterial potential against the tested Gram positive and negative bacterial species. Mechanistic studies based on ROS generation and membrane damage suggested that protein-capped and bare silver nanoparticles demonstrate distinct mode of action. These findings were strengthened by the TEM imaging along with silver ion release measurements using inductively coupled plasma atomic emission spectroscopy (ICP-AES). In conclusion, our results illustrate that presence of protein shell on silver nanoparticles can decrease their bactericidal effects. These findings open new avenues for surface modifications of nanoparticles to modulate and enhance their functional properties. PMID:26226385
Gold core/Ceria shell-based redox active nanozyme mimicking the biological multienzyme complex phenomenon

DOE PAGES

Bhagat, Stuti; Srikanth Vallabani, NV; Shutthanandan, Vaithiyalingam; ...

2017-12-02

Catalytically active individual gold (Au) and cerium oxide (CeO 2) nanoparticles (NPs) are well known to exhibit specific enzyme-like activities, such as natural catalase, oxidase, superoxide dismutase, and peroxidase enzymes. Our activities have been maneuvered to design several biological applications such as immunoassays, glucose detection, radiation and free radical protection and tissue engineering. In biological systems, multienzyme complexes are involved in catalyzing important reactions of essential metabolic processes such as respiration, biomolecule synthesis, and photosynthesis. It is well known that metabolic processes linked with multienzyme complexes offer several advantages over reactions catalyzed by individual enzymes. A functional nanozyme depicting multienzymemore » like properties has eluded the researchers in the nanoscience community for the past few decades. Here, we have designed a functional multienzyme in the form of Gold (core)-CeO 2 (shell) nanoparticles (Au/CeO 2 CSNPs) exhibiting excellent peroxidase, catalase, and superoxide dismutase enzyme-like activities that are controlled simply by tuning the pH. The reaction kinetic parameters reveal that the peroxidase-like activity of this core-shell nanozyme is comparable to natural horseradish peroxidase (HRP) enzyme. Unlike peroxidase-like activity exhibited by other nanomaterials, Au/CeO 2 CSNPs showed a decrease in hydroxyl radical formation, suggesting that the biocatalytic reactions are performed by efficient electron transfers. A significant enzyme-like activity of this core-shell nanoparticle was conserved at extreme pH (2 – 11) and temperatures (up to 90 °C), clearly suggesting the superiority over natural enzymes. Further, the utility of peroxidase-like activity of this core-shell nanoparticles was extended for the detection of glucose, which showed a linear range of detection between (100 µM – 1 mM). It is hypothesized that the proximity of the redox potentials of Au+/Au and Ce (III)/Ce (IV) may result in a redox couple promoting the multienzyme activity of core-shell nanoparticles. Au/CeO 2 CSNPs may open new directions for development of single platform sensors in multiple biosensing applications.« less
Gold core/Ceria shell-based redox active nanozyme mimicking the biological multienzyme complex phenomenon

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

Bhagat, Stuti; Srikanth Vallabani, NV; Shutthanandan, Vaithiyalingam

Catalytically active individual gold (Au) and cerium oxide (CeO 2) nanoparticles (NPs) are well known to exhibit specific enzyme-like activities, such as natural catalase, oxidase, superoxide dismutase, and peroxidase enzymes. Our activities have been maneuvered to design several biological applications such as immunoassays, glucose detection, radiation and free radical protection and tissue engineering. In biological systems, multienzyme complexes are involved in catalyzing important reactions of essential metabolic processes such as respiration, biomolecule synthesis, and photosynthesis. It is well known that metabolic processes linked with multienzyme complexes offer several advantages over reactions catalyzed by individual enzymes. A functional nanozyme depicting multienzymemore » like properties has eluded the researchers in the nanoscience community for the past few decades. Here, we have designed a functional multienzyme in the form of Gold (core)-CeO 2 (shell) nanoparticles (Au/CeO 2 CSNPs) exhibiting excellent peroxidase, catalase, and superoxide dismutase enzyme-like activities that are controlled simply by tuning the pH. The reaction kinetic parameters reveal that the peroxidase-like activity of this core-shell nanozyme is comparable to natural horseradish peroxidase (HRP) enzyme. Unlike peroxidase-like activity exhibited by other nanomaterials, Au/CeO 2 CSNPs showed a decrease in hydroxyl radical formation, suggesting that the biocatalytic reactions are performed by efficient electron transfers. A significant enzyme-like activity of this core-shell nanoparticle was conserved at extreme pH (2 – 11) and temperatures (up to 90 °C), clearly suggesting the superiority over natural enzymes. Further, the utility of peroxidase-like activity of this core-shell nanoparticles was extended for the detection of glucose, which showed a linear range of detection between (100 µM – 1 mM). It is hypothesized that the proximity of the redox potentials of Au+/Au and Ce (III)/Ce (IV) may result in a redox couple promoting the multienzyme activity of core-shell nanoparticles. Au/CeO 2 CSNPs may open new directions for development of single platform sensors in multiple biosensing applications.« less
Inner-shell photodetachment of transition metal negative ions

NASA Astrophysics Data System (ADS)

Dumitriu, Ileana

This thesis focuses on the study of inner-shell photodetachment of transition metal negative ions, specifically Fe- and Ru- . Experimental investigations have been performed with the aim of gaining new insights into the physics of negative atomic ions and providing valuable absolute cross section data for astrophysics. The experiments were performed using the X-ray radiation from the Advanced Light Source, Lawrence Berkeley National Laboratory, and the merged-beam technique for photoion spectroscopy. Negative ions are a special class of atomic systems very different from neutral atoms and positive ions. The fundamental physics of the interaction of transition metal negative ions with photons is interesting but difficult to analyze in detail because the angular momentum coupling generates a large number of possible terms resulting from the open d shell. Our work reports on the first inner-shell photodetachment studies and absolute cross section measurements for Fe- and Ru -. In the case of Fe-, an important astrophysical abundant element, the inner-shell photodetachment cross section was obtained by measuring the Fe+ and Fe2+ ion production over the photon energy range of 48--72 eV. The absolute cross sections for the production of Fe+ and Fe2+ were measured at four photon energies. Strong shape resonances due to the 3p→3d photoexcitation were measured above the 3p detachment threshold. The production of Ru+, Ru2+, and Ru3+ from Ru- was measured over 30--90 eV photon energy range The absolute photodetachment cross sections of Ru - ([Kr] 4d75s 2) leading to Ru+, Ru2+, and Ru 3+ ion production were measured at three photon energies. Resonance effects were observed due to interference between transitions of the 4 p-electrons to the quasi-bound 4p54d85s 2 states and the 4d→epsilonf continuum. The role of many-particle effects, intershell interaction, and polarization seems much more significant in Ru- than in Fe- photodetachment.
Charge and spin control of ultrafast electron and hole dynamics in single CdSe/ZnSe quantum dots

NASA Astrophysics Data System (ADS)

Hinz, C.; Gumbsheimer, P.; Traum, C.; Holtkemper, M.; Bauer, B.; Haase, J.; Mahapatra, S.; Frey, A.; Brunner, K.; Reiter, D. E.; Kuhn, T.; Seletskiy, D. V.; Leitenstorfer, A.

2018-01-01

We study the dynamics of photoexcited electrons and holes in single negatively charged CdSe/ZnSe quantum dots with two-color femtosecond pump-probe spectroscopy. An initial characterization of the energy level structure is performed at low temperatures and magnetic fields of up to 5 T. Emission and absorption resonances are assigned to specific transitions between few-fermion states by a theoretical model based on a configuration interaction approach. To analyze the dynamics of individual charge carriers, we initialize the quantum system into excited trion states with defined energy and spin. Subsequently, the time-dependent occupation of the trion ground state is monitored by spectrally resolved differential transmission measurements. We observe subpicosecond dynamics for a hole excited to the D shell. The energy dependence of this D -to-S shell intraband transition is investigated in quantum dots of varying size. Excitation of an electron-hole pair in the respective p shells leads to the formation of singlet and triplet spin configurations. Relaxation of the p -shell singlet is observed to occur on a time scale of a few picoseconds. Pumping of p -shell triplet transitions opens up two pathways with distinctly different scattering times. These processes are shown to be governed by the mixing of singlet and triplet states due to exchange interactions enabling simultaneous electron and hole spin flips. To isolate the relaxation channels, we align the spin of the residual electron by a magnetic field and employ laser pulses of defined helicity. This step provides ultrafast preparation of a fully inverted trion ground state of the quantum dot with near unity probability, enabling deterministic addition of a single photon to the probe pulse. Therefore our experiments represent a significant step towards using single quantum emitters with well-controled inversion to manipulate the photon statistics of ultrafast light pulses.
Deriving the nuclear shell model from first principles

NASA Astrophysics Data System (ADS)

Barrett, Bruce R.; Dikmen, Erdal; Vary, James P.; Maris, Pieter; Shirokov, Andrey M.; Lisetskiy, Alexander F.

2014-09-01

The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. Supported by the US NSF under Grant No. 0854912, the US DOE under Grants Nos. DESC0008485 and DE-FG02-87ER40371, the Higher Education Council of Turkey(YOK), and the Ministry of Education and Science of Russian Fed. under contracts P521 and 14.v37.21.1297.
Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Dupuy, Nicolas; Casula, Michele

2018-04-01

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Vakili, Hajar; Rahvar, Sohrab; Kroupa, Pavel, E-mail: vakili@physics.sharif.edu

Shell galaxies are understood to form through the collision of a dwarf galaxy with an elliptical galaxy. Shell structures and kinematics have been noted to be independent tools to measure the gravitational potential of the shell galaxies. We compare theoretically the formation of shells in Type I shell galaxies in different gravity theories in this work because this is so far missing in the literature. We include Newtonian plus dark halo gravity, and two non-Newtonian gravity models, MOG and MOND, in identical initial systems. We investigate the effect of dynamical friction, which by slowing down the dwarf galaxy in themore » dark halo models limits the range of shell radii to low values. Under the same initial conditions, shells appear on a shorter timescale and over a smaller range of distances in the presence of dark matter than in the corresponding non-Newtonian gravity models. If galaxies are embedded in a dark matter halo, then the merging time may be too rapid to allow multi-generation shell formation as required by observed systems because of the large dynamical friction effect. Starting from the same initial state, the observation of small bright shells in the dark halo model should be accompanied by large faint ones, while for the case of MOG, the next shell generation patterns iterate with a specific time delay. The first shell generation pattern shows a degeneracy with the age of the shells and in different theories, but the relative distance of the shells and the shell expansion velocity can break this degeneracy.« less
One-Pot Synthesis of Tunable Crystalline Ni3 S4 @Amorphous MoS2 Core/Shell Nanospheres for High-Performance Supercapacitors.

PubMed

Zhang, Yu; Sun, Wenping; Rui, Xianhong; Li, Bing; Tan, Hui Teng; Guo, Guilue; Madhavi, Srinivasan; Zong, Yun; Yan, Qingyu

2015-08-12

Transition metal sulfides gain much attention as electrode materials for supercapacitors due to their rich redox chemistry and high electrical conductivity. Designing hierarchical nanostructures is an efficient approach to fully utilize merits of each component. In this work, amorphous MoS(2) is firstly demonstrated to show specific capacitance 1.6 times as that of the crystalline counterpart. Then, crystalline core@amorphous shell (Ni(3)S(4)@MoS(2)) is prepared by a facile one-pot process. The diameter of the core and the thickness of the shell can be independently tuned. Taking advantages of flexible protection of amorphous shell and high capacitance of the conductive core, Ni(3)S(4) @amorphous MoS(2) nanospheres are tested as supercapacitor electrodes, which exhibit high specific capacitance of 1440.9 F g(-1) at 2 A g(-1) and a good capacitance retention of 90.7% after 3000 cycles at 10 A g(-1). This design of crystalline core@amorphous shell architecture may open up new strategies for synthesizing promising electrode materials for supercapacitors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Core-shell silk hydrogels with spatially tuned conformations as drug-delivery system.

PubMed

Yan, Le-Ping; Oliveira, Joaquim M; Oliveira, Ana L; Reis, Rui L

2017-11-01

Hydrogels of spatially controlled physicochemical properties are appealing platforms for tissue engineering and drug delivery. In this study, core-shell silk fibroin (SF) hydrogels of spatially controlled conformation were developed. The core-shell structure in the hydrogels was formed by means of soaking the preformed (enzymatically crosslinked) random coil SF hydrogels in methanol. When increasing the methanol treatment time from 1 to 10 min, the thickness of the shell layer can be tuned from about 200 to about 850 μm as measured in wet status. After lyophilization of the rehydrated core-shell hydrogels, the shell layer displayed compact morphology and the core layer presented porous structure, when observed by scanning electron microscopy. The conformation of the hydrogels was evaluated by Fourier transform infrared spectroscopy in wet status. The results revealed that the shell layer possessed dominant β-sheet conformation and the core layer maintained mainly random coil conformation. Enzymatic degradation data showed that the shell layers presented superior stability to the core layer. The mechanical analysis displayed that the compressive modulus of the core-shell hydrogels ranged from about 25 kPa to about 1.1 MPa by increasing the immersion time in methanol. When incorporated with albumin, the core-shell SF hydrogels demonstrated slower and more controllable release profiles compared with the non-treated hydrogel. These core-shell SF hydrogels of highly tuned properties are useful systems as drug-delivery system and may be applied as cartilage substitute. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.
Coordinated scheduling for dynamic real-time systems

NASA Technical Reports Server (NTRS)

Natarajan, Swaminathan; Zhao, Wei

1994-01-01

In this project, we addressed issues in coordinated scheduling for dynamic real-time systems. In particular, we concentrated on design and implementation of a new distributed real-time system called R-Shell. The design objective of R-Shell is to provide computing support for space programs that have large, complex, fault-tolerant distributed real-time applications. In R-shell, the approach is based on the concept of scheduling agents, which reside in the application run-time environment, and are customized to provide just those resource management functions which are needed by the specific application. With this approach, we avoid the need for a sophisticated OS which provides a variety of generalized functionality, while still not burdening application programmers with heavy responsibility for resource management. In this report, we discuss the R-Shell approach, summarize the achievement of the project, and describe a preliminary prototype of R-Shell system.

Amphiphilic Block Copolymers Directed Interface Coassembly to Construct Multifunctional Microspheres with Magnetic Core and Monolayer Mesoporous Aluminosilicate Shell.

PubMed

Zhang, Yu; Yue, Qin; Yu, Lei; Yang, Xuanyu; Hou, Xiu-Feng; Zhao, Dongyuan; Cheng, Xiaowei; Deng, Yonghui

2018-05-11

Core-shell magnetic porous microspheres have wide applications in drug delivery, catalysis and bioseparation, and so on. However, it is great challenge to controllably synthesize magnetic porous microspheres with uniform well-aligned accessible large mesopores (>10 nm) which are highly desired for applications involving immobilization or adsorption of large guest molecules or nanoobjects. In this study, a facile and general amphiphilic block copolymer directed interfacial coassembly strategy is developed to synthesize core-shell magnetic mesoporous microspheres with a monolayer of mesoporous shell of different composition, such as core-shell magnetic mesoporous aluminosilicate (CS-MMAS), silica (CS-MMS), and zirconia-silica (CS-MMZS), open and large pores by employing polystyrene-block-poly (4-vinylpyridine) (PS-b-P4VP) as an interface structure directing agent and aluminum acetylacetonate (Al(acac) 3 ), zirconium acetylacetonate, and tetraethyl orthosilicate as shell precursors. The obtained CS-MMAS microspheres possess magnetic core, perpendicular mesopores (20-32 nm) in the shell, high surface area (244.7 m 2 g -1 ), and abundant acid sites (0.44 mmol g -1 ), and as a result, they exhibit superior performance in removal of organophosphorus pesticides (fenthion) with a fast adsorption dynamics and high adsorption capacity. CS-MMAS microspheres loaded with Au nanoparticles (≈3.5 nm) behavior as a highly active heterogeneous nanocatalyst for N-alkylation reaction for producing N-phenylbenzylamine with a selectivity and yields of over 90% and good magnetic recyclability. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
ControlShell: A real-time software framework

NASA Technical Reports Server (NTRS)

Schneider, Stanley A.; Chen, Vincent W.; Pardo-Castellote, Gerardo

1994-01-01

The ControlShell system is a programming environment that enables the development and implementation of complex real-time software. It includes many building tools for complex systems, such as a graphical finite state machine (FSM) tool to provide strategic control. ControlShell has a component-based design, providing interface definitions and mechanisms for building real-time code modules along with providing basic data management. Some of the system-building tools incorporated in ControlShell are a graphical data flow editor, a component data requirement editor, and a state-machine editor. It also includes a distributed data flow package, an execution configuration manager, a matrix package, and an object database and dynamic binding facility. This paper presents an overview of ControlShell's architecture and examines the functions of several of its tools.
77 FR 45596 - Shell Energy North America (US), L.P. v. California Independent System Operator Corporation...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-01

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. EL12-88 -000] Shell Energy North America (US), L.P. v. California Independent System Operator Corporation; Notice of Complaint Take... (Commission) Rules of Practice and Procedure, 18 CFR 385.206, Shell Energy North America (US), L.P...
Vibration Power Flow In A Constrained Layer Damping Cylindrical Shell

NASA Astrophysics Data System (ADS)

Wang, Yun; Zheng, Gangtie

2012-07-01

In this paper, the vibration power flow in a constrained layer damping (CLD) cylindrical shell using wave propagation approach is investigated. The dynamic equations of the shell are derived with the Hamilton principle in conjunction with the Donnell shell assumption. With these equations, the dynamic responses of the system under a line circumferential cosine harmonic exciting force is obtained by employing the Fourier transform and the residue theorem. The vibration power flows inputted to the system and transmitted along the shell axial direction are both studied. The results show that input power flow varies with driving frequency and circumferential mode order, and the constrained damping layer can obviously restrict the exciting force from inputting power flow into the base shell especially for a thicker viscoelastic layer, a thicker or stiffer constraining layer (CL), and a higher circumferential mode order, can rapidly attenuate the vibration power flow transmitted along the base shell axial direction.
Multiple shell fusion targets

DOEpatents

Lindl, J.D.; Bangerter, R.O.

1975-10-31

Multiple shell fusion targets for use with electron beam and ion beam implosion systems are described. The multiple shell targets are of the low-power type and use a separate relatively low Z, low density ablator at large radius for the outer shell, which reduces the focusing and power requirements of the implosion system while maintaining reasonable aspect ratios. The targets use a high Z, high density pusher shell placed at a much smaller radius in order to obtain an aspect ratio small enough to protect against fluid instability. Velocity multiplication between these shells further lowers the power requirements. Careful tuning of the power profile and intershell density results in a low entropy implosion which allows breakeven at low powers. For example, with ion beams as a power source, breakeven at 10-20 Terrawatts with 10 MeV alpha particles for imploding a multiple shell target can be accomplished.
Interacting shells in AdS spacetime and chaos

NASA Astrophysics Data System (ADS)

Brito, Richard; Cardoso, Vitor; Rocha, Jorge V.

2016-07-01

We study the simplest two-body problem in asymptotically anti-de Sitter spacetime: two, infinitely thin, concentric spherical shells of matter. We include only gravitational interaction between the two shells, but we show that the dynamics of this system is highly nontrivial. We observe prompt collapse to a black hole, delayed collapse and even perpetual oscillatory motion, depending on the initial location of the shells (or their energy content). The system exhibits critical behavior, and we show strong hints that it is also chaotic.
Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

PubMed

Reimers, Jeffrey R; Sajid, A; Kobayashi, Rika; Ford, Michael J

2018-03-13

Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V N C B defect in hexagonal boron nitride (h-BN). Studied include: (i) potentially catastrophic effects for computational methods arising from the multireference nature of the closed-shell and open-shell states of the defect, which intrinsically involves broken chemical bonds, (ii) differing results from DFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of cluster models to periodic-slab models of the defect, (iv) the starkly differing effects of nuclear relaxation on the various electronic states that control the widths of photoabsorption and photoemission spectra as broken bonds try to heal, (v) the effect of zero-point energy and entropy on free-energy differences, (vi) defect-localized and conduction/valence-band transition natures, and (vii) strategies needed to ensure that the lowest-energy state of a defect can be computationally identified. Averaged state-energy differences of 0.3 eV are found between CCSD(T) and MRCI energies, with thermal effects on free energies sometimes also being of this order. However, DFT-based methods can perform very poorly. Simple generalized-gradient functionals like PBE fail at the most basic level and should never be applied to defect states. Hybrid functionals like HSE06 work very well for excitations within the triplet manifold of the defect, with an accuracy equivalent to or perhaps exceeding the accuracy of the ab initio methods used. However, HSE06 underestimates triplet-state energies by on average of 0.7 eV compared to closed-shell singlet states, while open-shell singlet states are predicted to be too low in energy by 1.0 eV. This leads to misassignment of the ground state of the V N C B defect. Long-range corrected functionals like CAM-B3LYP are shown to work much better and to represent the current entry level for DFT calculations on defects. As significant differences between cluster and periodic-slab models are also found, the widespread implementation of such functionals in periodic codes is in urgent need.
Power recovery system for coal liquefaction process

DOEpatents

Horton, J.R.; Eissenberg, D.M.

A flow work exchanger for use in feeding a reactant material to a high-pressure reactor vessel comprises an outer shell, an inner shell concentrically disposed within said outer shell, means for conducting said reactant into the lower end of said lower shell and thence to said reactor vessel, and means for conducting a hotter product effluent from said reactor vessel into the upper end of said inner shell and out of the annulus between said inner and outer shells.
Power recovery system for coal liquefaction process

DOEpatents

Horton, Joel R.; Eissenberg, David M.

1985-01-01

A flow work exchanger for use in feeding a reactant material to a high-pressure reactor vessel comprises an outer shell, an inner shell concentrically disposed within said outer shell, means for conducting said reactant into the lower end of said lower shell and then to said reactor vessel, and means for conducting a hotter product effluent from said reactor vessel into the upper end of said inner shell and out of the annulus between said inner and outer shells.
Challenges and Recent Developments in Hearing Aids: Part II. Feedback and Occlusion Effect Reduction Strategies, Laser Shell Manufacturing Processes, and Other Signal Processing Technologies

PubMed Central

Chung, King

2004-01-01

This is the second part of a review on the challenges and recent developments in hearing aids. Feedback and the occlusion effect pose great challenges in hearing aid design and usage. Yet, conventional solutions to feedback and the occlusion effect often create a dilemma: the solution to one often leads to the other. This review discusses the advanced signal processing strategies to reduce feedback and some new approaches to reduce the occlusion effect. Specifically, the causes of three types of feedback (acoustic, mechanical, and electromagnetic) are discussed. The strategies currently used to reduce acoustic feedback (i.e., adaptive feedback reduction algorithms using adaptive gain reduction, notch filtering, and phase cancellation strategies) and the design of new receivers that are built to reduce mechanical and electromagnetic feedback are explained. In addition, various new strategies (i.e., redesigned sound delivery devices and receiver-in-the-ear-canal hearing aid configuration) to reduce the occlusion effect are reviewed. Many manufacturers have recently adopted laser shell-manufacturing technologies to overcome problems associated with manufacturing custom hearing aid shells. The mechanisms of selected laser sintering and stereo lithographic apparatus and the properties of custom shells produced by these two processes are reviewed. Further, various new developments in hearing aid transducers, telecoils, channel-free amplification, open-platform programming options, rechargeable hearing aids, ear-level frequency modulated (FM) receivers, wireless Bluetooth FM systems, and wireless programming options are briefly explained and discussed. Finally, the applications of advanced hearing aid technologies to enhance other devices such as cochlear implants, hearing protectors, and cellular phones are discussed. PMID:15735871
An Analysis of the Computer Security Ramifications of Weakened Asymmetric Cryptographic Algorithms

DTIC Science & Technology

2012-06-01

OpenVPN (Yonan). TLS (and by extension SSL) obviously rely on encryption to provide the confidentiality, integrity and authentication services it...Secure Shell (SSH) Transport Layer Protocol.” IETF, Jan. 2006. <tools.ietf.org/html/rfc4253> Yonan, James, and Mattock. " OpenVPN ." SourceForge...11 May 2012. <http://sourceforge.net/projects/ openvpn /> 92 REPORT DOCUMENTATION PAGE Form Approved OMB No. 074-0188 The public reporting
Experimental and theoretical study of the B(2)2Σ+ → X(1)2Σ+ system in the KSr molecule

NASA Astrophysics Data System (ADS)

Szczepkowski, Jacek; Grochola, Anna; Kowalczyk, Paweł; Dulieu, Olivier; Guérout, Romain; Żuchowski, Piotr S.; Jastrzebski, Włodzimierz

2018-05-01

Spectral bands for the B(2)2Σ+ → X(1)2Σ+ electronic transition in the doubly-polar open-shell KSr molecule are recorded at moderate resolution using the thermoluminescence technique. The spectra are simulated using three kinds of advanced electronic structure calculations, allowing for an assessment of their accuracy on one hand, and for the derivation of fundamental spectroscopic constants of the X(1)2Σ+ KSr ground state and the excited electronic state B(2)2Σ+ , on the other hand. These results should facilitate further studies aiming at creating ultracold bosonic or fermionic KSr molecules.
Development of ultrasound bioprobe for biological imaging

PubMed Central

Shekhawat, Gajendra S.; Dudek, Steven M.; Dravid, Vinayak P.

2017-01-01

We report the development of an ultrasound bioprobe for in vitro molecular imaging. In this method, the phase of the scattered ultrasound wave is mapped to provide in vitro and intracellular imaging with nanometer-scale resolution under physiological conditions. We demonstrated the technique by successfully imaging a magnetic core in silica core shells and the stiffness image of intracellular fibers in endothelial cells that were stimulated with thrombin. The findings demonstrate a significant advancement in high-resolution ultrasound imaging of biological systems with acoustics under physiological conditions. These will open up various applications in biomedical and molecular imaging with subsurface resolution down to the nanometer scale. PMID:29075667
Architecturing hierarchical function layers on self-assembled viral templates as 3D nano-array electrodes for integrated Li-ion microbatteries.

PubMed

Liu, Yihang; Zhang, Wei; Zhu, Yujie; Luo, Yanting; Xu, Yunhua; Brown, Adam; Culver, James N; Lundgren, Cynthia A; Xu, Kang; Wang, Yuan; Wang, Chunsheng

2013-01-09

This work enables an elegant bottom-up solution to engineer 3D microbattery arrays as integral power sources for microelectronics. Thus, multilayers of functional materials were hierarchically architectured over tobacco mosaic virus (TMV) templates that were genetically modified to self-assemble in a vertical manner on current-collectors, so that optimum power and energy densities accompanied with excellent cycle-life could be achieved on a minimum footprint. The resultant microbattery based on self-aligned LiFePO(4) nanoforests of shell-core-shell structure, with precise arrangement of various auxiliary material layers including a central nanometric metal core as direct electronic pathway to current collector, delivers excellent energy density and stable cycling stability only rivaled by the best Li-ion batteries of conventional configurations, while providing rate performance per foot-print and on-site manufacturability unavailable from the latter. This approach could open a new avenue for microelectromechanical systems (MEMS) applications, which would significantly benefit from the concept that electrochemically active components be directly engineered and fabricated as an integral part of the integrated circuit (IC).
Modulation of biogenic amines content by poly(propylene imine) dendrimers in rats.

PubMed

Ciepluch, Karol; Ziemba, Barbara; Janaszewska, Anna; Appelhans, Dietmar; Klajnert, Barbara; Bryszewska, Maria; Fogel, Wiesława Agnieszka

2012-09-01

Biogenic amines and polyamines participate in all vital organism functions, their levels being important function determinants. Studies were performed to check whether repeated administration of poly(propylene imine) (PPI) dendrimers, synthetic macromolecules with diaminobutane core, and peripheral primary amine groups, may influence the endogenous level of amines, as represented by the two of them: spermidine, a natural derivative of diaminobutane, and histamine. The experiment was carried out on Wistar rats. Fourth generation PPI dendrimer, as well as maltotriose-modified fourth generation PPI dendrimers with (a) cationic open sugar shell and (b) neutral dense sugar shell that possess a higher biocompatibility, was used. Applying the combination of column chromatography on Cellex P and spectrofluorimetric assays of o-phthaldialdehyde, the final amine condensation products were employed to analyze tissue spermidine and histamine outside the central nervous system. Furthermore, radioenzymatic assay was used to measure histamine levels in the brain. The obtained results indicate that in some tissues, the endogenous concentrations of histamine and spermidine may be affected by dendrimers depending on their dose and type of dendrimers.
Probing the structural flexibility of MOFs by constructing metal oxide@MOF-based heterostructures for size-selective photoelectrochemical response

NASA Astrophysics Data System (ADS)

Zhan, Wenwen; He, Yue; Guo, Jiangbin; Chen, Luning; Kong, Xiangjian; Zhao, Haixia; Kuang, Qin; Xie, Zhaoxiong; Zheng, Lansun

2016-07-01

It is becoming a challenge to achieve simpler characterization and wider application of flexible metal organic frameworks (MOFs) exhibiting the gate-opening or breathing behavior. Herein, we designed an intelligent MOF-based system where the gate-opening or breathing behavior of MOFs can be facially visualized in solution. Two types of metal oxide@MOF core-shell heterostructures, ZnO@ZIF-7 and ZnO@ZIF-71, were prepared using ZnO nanorods as self-sacrificial templates. The structural flexibility of both the MOFs can be easily judged from the distinct molecular-size-related formation modes and photoelectrochemical performances between the two ZnO@ZIF heterostructures. Moreover, the rotational dynamics of the flexible parts of ZIF-7 were studied by analyzing the intrinsic physical properties, such as dielectric constants, of the structure. The present work reminds us to pay particular attention to the influences of the structural flexibility of MOFs on the structure and properties of MOF-involved heterostructures in future studies.It is becoming a challenge to achieve simpler characterization and wider application of flexible metal organic frameworks (MOFs) exhibiting the gate-opening or breathing behavior. Herein, we designed an intelligent MOF-based system where the gate-opening or breathing behavior of MOFs can be facially visualized in solution. Two types of metal oxide@MOF core-shell heterostructures, ZnO@ZIF-7 and ZnO@ZIF-71, were prepared using ZnO nanorods as self-sacrificial templates. The structural flexibility of both the MOFs can be easily judged from the distinct molecular-size-related formation modes and photoelectrochemical performances between the two ZnO@ZIF heterostructures. Moreover, the rotational dynamics of the flexible parts of ZIF-7 were studied by analyzing the intrinsic physical properties, such as dielectric constants, of the structure. The present work reminds us to pay particular attention to the influences of the structural flexibility of MOFs on the structure and properties of MOF-involved heterostructures in future studies. Electronic supplementary information (ESI) available: Experimental details, XRD patterns and SEM images of products in other reactions, concentration-dependent photocurrent responses, and supplementary data of dielectric measurements. See DOI: 10.1039/c6nr02257j
Low temperature grown ZnO@TiO{sub 2} core shell nanorod arrays for dye sensitized solar cell application

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

Goh, Gregory Kia Liang; Le, Hong Quang, E-mail: lehq@imre.a-star.edu.sg; Huang, Tang Jiao

High aspect ratio ZnO nanorod arrays were synthesized on fluorine-doped tin oxide glasses via a low temperature solution method. By adjusting the growth condition and adding polyethylenimine, ZnO nanorod arrays with tunable length were successfully achieved. The ZnO@TiO{sub 2} core shells structures were realized by a fast growth method of immersion into a (NH{sub 4}){sub 2}·TiF{sub 6} solution. Transmission electron microscopy, X-ray Diffraction and energy dispersive X-ray measurements all confirmed the existence of a titania shell uniformly covering the ZnO nanorod's surface. Results of solar cell testing showed that addition of a TiO{sub 2} shell to the ZnO nanorod significantlymore » increased short circuit current (from 4.2 to 5.2 mA/cm{sup 2}), open circuit voltage (from 0.6 V to 0.8 V) and fill factor (from 42.8% to 73.02%). The overall cell efficiency jumped from 1.1% for bare ZnO nanorod to 3.03% for a ZnO@TiO{sub 2} core shell structured solar cell with a 18–22 nm shell thickness, a nearly threefold increase. - Graphical abstract: The synthesis process of coating TiO{sub 2} shell onto ZnO nanorod core is shown schematically. A thin, uniform, and conformal shell had been grown on the surface of the ZnO core after immersing in the (NH{sub 4}){sub 2}·TiF{sub 6} solution for 5–15 min. - Highlights: • ZnO@TiO{sub 2} core shell nanorod has been grown on FTO substrate using low temperature solution method. • TEM, XRD, EDX results confirmed the existing of titana shell, uniformly covered rod's surface. • TiO{sub 2} shell suppressed recombination, demonstrated significant enhancement in cell's efficiency. • Core shell DSSC's efficiency achieved as high as 3.03%, 3 times higher than that of ZnO nanorods.« less
Realization of Vilnius UPXYZVS photometric system for AltaU42 CCD camera at the MAO NAS of Ukraine

NASA Astrophysics Data System (ADS)

Vid'Machenko, A. P.; Andruk, V. M.; Samoylov, V. S.; Delets, O. S.; Nevodovsky, P. V.; Ivashchenko, Yu. M.; Kovalchuk, G. U.

2005-06-01

The description of two-inch glass filters of the Vilnius UPXYZVS photometric system, which are made at the Main Astronomical Observatory of NAS of Ukraine for AltaU42 CCD camera with format of 2048×2048 pixels, is presented in the paper. Reaction curves of instrumental system are shown. Estimations of minimal star's magnitudes for each filter's band in comparison with the visual V one are obtained. New software for automation of CCD frames processing is developed in program shell of LINUX/MIDAS/ROMAFOT. It is planned to carry out observations with the purpose to create the catalogue of primary UPXYZVS CCD standards in selected field of the sky for some radio-sources, globular and open clusters, etc. Numerical estimations of astrometric and photometric accuracy are obtained.
The effect of ring distortions on buckling of blunt conical shells. [Viking mission aeroshell

NASA Technical Reports Server (NTRS)

Heard, W. L., Jr.; Anderson, M. S.; Stephens, W. B.

1975-01-01

A rigorous analytical study of cones stiffened by many thin-gage, open-section rings is presented. The results are compared with data previously obtained from uniform pressure tests of the Viking mission flight aeroshell and of the Viking structural prototype aeroshells. A conventional analysis, in which the rings are modeled as discrete rigid cross sections, is shown to lead to large, unconservative strength predictions. A more sophisticated technique of modeling the rings as shell branches leads to much more realistic strength predictions and more accurately predicts the failure modes. It is also shown that if a small initial imperfection proportional to the shape of the buckling mode is assumed, the critical buckling modes from analysis and test are in agreement. However, the reduction in buckling strength from the perfect-shell predictions is small.
Dependence of weak interaction rates on the nuclear composition during stellar core collapse

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Nagakura, Hiroki; Sumiyoshi, Kohsuke; Kato, Chinami; Yamada, Shoichi

2017-02-01

We investigate the influences of the nuclear composition on the weak interaction rates of heavy nuclei during the core collapse of massive stars. The nuclear abundances in nuclear statistical equilibrium (NSE) are calculated by some equation of state (EOS) models including in-medium effects on nuclear masses. We systematically examine the sensitivities of electron capture and neutrino-nucleus scattering on heavy nuclei to the nuclear shell effects and the single-nucleus approximation. We find that the washout of the shell effect at high temperatures brings significant change to weak rates by smoothing the nuclear abundance distribution: the electron capture rate decreases by ˜20 % in the early phase and increases by ˜40 % in the late phase at most, while the cross section for neutrino-nucleus scattering is reduced by ˜15 % . This is because the open-shell nuclei become abundant instead of those with closed neutron shells as the shell effects disappear. We also find that the single-nucleus description based on the average values leads to underestimations of weak rates. Electron captures and neutrino coherent scattering on heavy nuclei are reduced by ˜80 % in the early phase and by ˜5 % in the late phase, respectively. These results indicate that NSE like EOS accounting for shell washout is indispensable for the reliable estimation of weak interaction rates in simulations of core-collapse supernovae.

Acetabular shell deformation as a function of shell stiffness and bone strength.

PubMed

Dold, Philipp; Pandorf, Thomas; Flohr, Markus; Preuss, Roman; Bone, Martin C; Joyce, Tom J; Holland, James; Deehan, David

2016-04-01

Press-fit acetabular shells used for hip replacement rely upon an interference fit with the bone to provide initial stability. This process may result in deformation of the shell. This study aimed to model shell deformation as a process of shell stiffness and bone strength. A cohort of 32 shells with two different wall thicknesses (3 and 4 mm) and 10 different shell sizes (44- to 62-mm outer diameter) were implanted into eight cadavers. Shell deformation was then measured in the cadavers using a previously validated ATOS Triple Scan III optical system. The shell-bone interface was then considered as a spring system according to Hooke's law and from this the force exerted on the shell by the bone was calculated using a combined stiffness consisting of the measured shell stiffness and a calculated bone stiffness. The median radial stiffness for the 3-mm wall thickness was 4192 N/mm (range, 2920-6257 N/mm), while for the 4-mm wall thickness the median was 9633 N/mm (range, 6875-14,341 N/mm). The median deformation was 48 µm (range, 3-187 µm), while the median force was 256 N (range, 26-916 N). No statistically significant correlation was found between shell stiffness and deformation. Deformation was also found to be not fully symmetric (centres 180° apart), with a median angle discrepancy of 11.5° between the two maximum positive points of deformation. Further work is still required to understand how the bone influences acetabular shell deformation. © IMechE 2016.
A software architecture for automating operations processes

NASA Technical Reports Server (NTRS)

Miller, Kevin J.

1994-01-01

The Operations Engineering Lab (OEL) at JPL has developed a software architecture based on an integrated toolkit approach for simplifying and automating mission operations tasks. The toolkit approach is based on building adaptable, reusable graphical tools that are integrated through a combination of libraries, scripts, and system-level user interface shells. The graphical interface shells are designed to integrate and visually guide a user through the complex steps in an operations process. They provide a user with an integrated system-level picture of an overall process, defining the required inputs and possible output through interactive on-screen graphics. The OEL has developed the software for building these process-oriented graphical user interface (GUI) shells. The OEL Shell development system (OEL Shell) is an extension of JPL's Widget Creation Library (WCL). The OEL Shell system can be used to easily build user interfaces for running complex processes, applications with extensive command-line interfaces, and tool-integration tasks. The interface shells display a logical process flow using arrows and box graphics. They also allow a user to select which output products are desired and which input sources are needed, eliminating the need to know which program and its associated command-line parameters must be executed in each case. The shells have also proved valuable for use as operations training tools because of the OEL Shell hypertext help environment. The OEL toolkit approach is guided by several principles, including the use of ASCII text file interfaces with a multimission format, Perl scripts for mission-specific adaptation code, and programs that include a simple command-line interface for batch mode processing. Projects can adapt the interface shells by simple changes to the resources configuration file. This approach has allowed the development of sophisticated, automated software systems that are easy, cheap, and fast to build. This paper will discuss our toolkit approach and the OEL Shell interface builder in the context of a real operations process example. The paper will discuss the design and implementation of a Ulysses toolkit for generating the mission sequence of events. The Sequence of Events Generation (SEG) system provides an adaptable multimission toolkit for producing a time-ordered listing and timeline display of spacecraft commands, state changes, and required ground activities.
Passive magnetic shielding in MRI-Linac systems.

PubMed

Whelan, Brendan; Kolling, Stefan; Oborn, Brad M; Keall, Paul

2018-03-26

Passive magnetic shielding refers to the use of ferromagnetic materials to redirect magnetic field lines away from vulnerable regions. An application of particular interest to the medical physics community is shielding in MRI systems, especially integrated MRI-linear accelerator (MRI-Linac) systems. In these systems, the goal is not only to minimize the magnetic field in some volume, but also to minimize the impact of the shield on the magnetic fields within the imaging volume of the MRI scanner. In this work, finite element modelling was used to assess the shielding of a side coupled 6 MV linac and resultant heterogeneity induced within the 30 cm diameter of spherical volume (DSV) of a novel 1 Tesla split bore MRI magnet. A number of different shield parameters were investigated; distance between shield and magnet, shield shape, shield thickness, shield length, openings in the shield, number of concentric layers, spacing between each layer, and shield material. Both the in-line and perpendicular MRI-Linac configurations were studied. By modifying the shield shape around the linac from the starting design of an open ended cylinder, the shielding effect was boosted by approximately 70% whilst the impact on the magnet was simultaneously reduced by approximately 10%. Openings in the shield for the RF port and beam exit were substantial sources of field leakage; however it was demonstrated that shielding could be added around these openings to compensate for this leakage. Layering multiple concentric shield shells was highly effective in the perpendicular configuration, but less so for the in-line configuration. Cautious use of high permeability materials such as Mu-metal can greatly increase the shielding performance in some scenarios. In the perpendicular configuration, magnetic shielding was more effective and the impact on the magnet lower compared with the in-line configuration.
Passive magnetic shielding in MRI-Linac systems

NASA Astrophysics Data System (ADS)

Whelan, Brendan; Kolling, Stefan; Oborn, Brad M.; Keall, Paul

2018-04-01

Passive magnetic shielding refers to the use of ferromagnetic materials to redirect magnetic field lines away from vulnerable regions. An application of particular interest to the medical physics community is shielding in MRI systems, especially integrated MRI-linear accelerator (MRI-Linac) systems. In these systems, the goal is not only to minimize the magnetic field in some volume, but also to minimize the impact of the shield on the magnetic fields within the imaging volume of the MRI scanner. In this work, finite element modelling was used to assess the shielding of a side coupled 6 MV linac and resultant heterogeneity induced within the 30 cm diameter of spherical volume (DSV) of a novel 1 Tesla split bore MRI magnet. A number of different shield parameters were investigated; distance between shield and magnet, shield shape, shield thickness, shield length, openings in the shield, number of concentric layers, spacing between each layer, and shield material. Both the in-line and perpendicular MRI-Linac configurations were studied. By modifying the shield shape around the linac from the starting design of an open ended cylinder, the shielding effect was boosted by approximately 70% whilst the impact on the magnet was simultaneously reduced by approximately 10%. Openings in the shield for the RF port and beam exit were substantial sources of field leakage; however it was demonstrated that shielding could be added around these openings to compensate for this leakage. Layering multiple concentric shield shells was highly effective in the perpendicular configuration, but less so for the in-line configuration. Cautious use of high permeability materials such as Mu-metal can greatly increase the shielding performance in some scenarios. In the perpendicular configuration, magnetic shielding was more effective and the impact on the magnet lower compared with the in-line configuration.
Thermal invisibility based on scattering cancellation and mantle cloaking

PubMed Central

Farhat, M.; Chen, P.-Y.; Bagci, H.; Amra, C.; Guenneau, S.; Alù, A.

2015-01-01

We theoretically and numerically analyze thermal invisibility based on the concept of scattering cancellation and mantle cloaking. We show that a small object can be made completely invisible to heat diffusion waves, by tailoring the heat conductivity of the spherical shell enclosing the object. This means that the thermal scattering from the object is suppressed, and the heat flow outside the object and the cloak made of these spherical shells behaves as if the object is not present. Thermal invisibility may open new vistas in hiding hot spots in infrared thermography, military furtivity, and electronics heating reduction. PMID:25928664
DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Shumin; Tian Hongwei; Pei Yanhui

A novel hedgehog-like core/shell structure, consisting of a high density of vertically aligned graphene sheets and a thin graphene shell/a copper core (VGs-GS/CC), has been synthesized via a simple one-step synthesis route using radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD). Scanning and transmission electron microscopy investigations show that the morphology of this core/shell material could be controlled by deposition time. For a short deposition time, only multilayer graphene shell tightly surrounds the copper particle, while as the deposition time is relative long, graphene sheets extend from the surface of GS/CC. The GS can protect CC particles from oxidation. The growth mechanismmore » for the obtained GS/CC and VGs-GS/CC has been revealed. Compared to VGs, VGs-GS/CC material exhibits a better electron field emission property. This investigation opens a possibility for designing a core/shell structure of different carbon-metal hybrid materials for a wide variety of practical applications. - Graphical abstract: With increasing deposition time, graphene sheets extend from the surface of GS/CC, causing the multilayer graphene encapsulated copper to be converted into vertically aligned graphene sheets-graphene shell/copper core structure. Highlights: Black-Right-Pointing-Pointer A novel hedgehog-like core/shell structure has been synthesized. Black-Right-Pointing-Pointer The structure consists of vertical graphene sheets-graphene shell and copper core. Black-Right-Pointing-Pointer The morphology of VGs-GS/CC can be controlled by choosing a proper deposition time. Black-Right-Pointing-Pointer With increasing deposition time, graphene sheets extend from the surface of GS/CC. Black-Right-Pointing-Pointer VGs-GS/CC exhibits a better electron field emission property as compared with VGs.« less
Crystal and Solution Structures of a Prokaryotic M16B Peptidase: an Open and Shut Case

PubMed Central

Aleshin, Alexander E.; Gramatikova, Svetlana; Hura, Gregory L.; Bobkov, Andrey; Strongin, Alex Y.; Stec, Boguslaw; Tainer, John A.; Liddington, Robert C.; Smith, Jeffrey W.

2013-01-01

SUMMARY The M16 family of zinc peptidases comprises a pair of homologous domains that form two halves of a ‘‘clam-shell’’ surrounding the active site. The M16A and M16C subfamilies form one class (‘‘peptidasomes’’): they degrade 30–70 residue peptides, and adopt both open and closed conformations. The eukaryotic M16B subfamily forms a second class (‘‘processing proteases’’): they adopt a single partly-open conformation that enables them to cleave signal sequences from larger proteins. Here, we report the solution and crystal structures of a prokaryotic M16B peptidase, and demonstrate that it has features of both classes: thus, it forms stable ‘‘open’’ homodimers in solution that resemble the processing proteases; but the clam-shell closes upon binding substrate, a feature of the M16A/C peptidasomes. Moreover, clam-shell closure is required for proteolytic activity. We predict that other prokaryotic M16B family members will form dimeric peptidasomes, and propose a model for the evolution of the M16 family. PMID:19913481
Functionalization of multi-walled carbon nanotubes by epoxide ring-opening polymerization

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

Jin Fanlong; Rhee, Kyong Yop; Park, Soo-Jin, E-mail: sjpark@inha.ac.kr

2011-12-15

In this study, covalent functionalization of carbon nanotubes (CNTs) was accomplished by surface-initiated epoxide ring-opening polymerization. FT-IR spectra showed that polyether and epoxide group covalently attached to the sidewalls of CNTs. TGA results indicated that the polyether was successfully grown from the CNT surface, with the final products having a polymer weight percentage of ca. 14-74 wt%. The O/C ratio of CNTs increased significantly from 5.1% to 29.8% after surface functionalization of CNTs. SEM and TEM images of functionalized CNTs exhibited that the tubes were enwrapped by polymer chains with thickness of several nanometers, forming core-shell structures with CNTs atmore » the center. - Graphical abstract: Functionalized CNTs were enwrapped by polymer chains with thickness of several nanometers, forming core-shell structures with CNTs at the center. Highlights: Black-Right-Pointing-Pointer CNTs were functionalized by epoxide ring-opening polymerization. Black-Right-Pointing-Pointer Polyether and epoxide group covalently attached to the sidewalls of CNTs. Black-Right-Pointing-Pointer Functionalized CNTs have a polymer weight percentage of ca. 14-74 wt%. Black-Right-Pointing-Pointer Functionalized CNTs were enwrapped by polymer chains with thickness of several nanometers.« less
Modeling complicated rheological behaviors in encapsulating shells of lipid-coated microbubbles accounting for nonlinear changes of both shell viscosity and elasticity

NASA Astrophysics Data System (ADS)

Li, Qian; Matula, Thomas J.; Tu, Juan; Guo, Xiasheng; Zhang, Dong

2013-02-01

It has been accepted that the dynamic responses of ultrasound contrast agent (UCA) microbubbles will be significantly affected by the encapsulating shell properties (e.g., shell elasticity and viscosity). In this work, a new model is proposed to describe the complicated rheological behaviors in an encapsulating shell of UCA microbubbles by applying the nonlinear ‘Cross law’ to the shell viscous term in the Marmottant model. The proposed new model was verified by fitting the dynamic responses of UCAs measured with either a high-speed optical imaging system or a light scattering system. The comparison results between the measured radius-time curves and the numerical simulations demonstrate that the ‘compression-only’ behavior of UCAs can be successfully simulated with the new model. Then, the shell elastic and viscous coefficients of SonoVue microbubbles were evaluated based on the new model simulations, and compared to the results obtained from some existing UCA models. The results confirm the capability of the current model for reducing the dependence of bubble shell parameters on the initial bubble radius, which indicates that the current model might be more comprehensive to describe the complex rheological nature (e.g., ‘shear-thinning’ and ‘strain-softening’) in encapsulating shells of UCA microbubbles by taking into account the nonlinear changes of both shell elasticity and shell viscosity.
Modeling complicated rheological behaviors in encapsulating shells of lipid-coated microbubbles accounting for nonlinear changes of both shell viscosity and elasticity.

PubMed

Li, Qian; Matula, Thomas J; Tu, Juan; Guo, Xiasheng; Zhang, Dong

2013-02-21

It has been accepted that the dynamic responses of ultrasound contrast agent (UCA) microbubbles will be significantly affected by the encapsulating shell properties (e.g., shell elasticity and viscosity). In this work, a new model is proposed to describe the complicated rheological behaviors in an encapsulating shell of UCA microbubbles by applying the nonlinear 'Cross law' to the shell viscous term in the Marmottant model. The proposed new model was verified by fitting the dynamic responses of UCAs measured with either a high-speed optical imaging system or a light scattering system. The comparison results between the measured radius-time curves and the numerical simulations demonstrate that the 'compression-only' behavior of UCAs can be successfully simulated with the new model. Then, the shell elastic and viscous coefficients of SonoVue microbubbles were evaluated based on the new model simulations, and compared to the results obtained from some existing UCA models. The results confirm the capability of the current model for reducing the dependence of bubble shell parameters on the initial bubble radius, which indicates that the current model might be more comprehensive to describe the complex rheological nature (e.g., 'shear-thinning' and 'strain-softening') in encapsulating shells of UCA microbubbles by taking into account the nonlinear changes of both shell elasticity and shell viscosity.
Developments in Cylindrical Shell Stability Analysis

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Starnes, James H., Jr.

1998-01-01

Today high-performance computing systems and new analytical and numerical techniques enable engineers to explore the use of advanced materials for shell design. This paper reviews some of the historical developments of shell buckling analysis and design. The paper concludes by identifying key research directions for reliable and robust methods development in shell stability analysis and design.
Nanostructured core-shell electrode materials for electrochemical capacitors

NASA Astrophysics Data System (ADS)

Jiang, Long-bo; Yuan, Xing-zhong; Liang, Jie; Zhang, Jin; Wang, Hou; Zeng, Guang-ming

2016-11-01

Core-shell nanostructure represents a unique system for applications in electrochemical energy storage devices. Owing to the unique characteristics featuring high power delivery and long-term cycling stability, electrochemical capacitors (ECs) have emerged as one of the most attractive electrochemical storage systems since they can complement or even replace batteries in the energy storage field, especially when high power delivery or uptake is needed. This review aims to summarize recent progress on core-shell nanostructures for advanced supercapacitor applications in view of their hierarchical architecture which not only create the desired hierarchical porous channels, but also possess higher electrical conductivity and better structural mechanical stability. The core-shell nanostructures include carbon/carbon, carbon/metal oxide, carbon/conducting polymer, metal oxide/metal oxide, metal oxide/conducting polymer, conducting polymer/conducting polymer, and even more complex ternary core-shell nanoparticles. The preparation strategies, electrochemical performances, and structural stabilities of core-shell materials for ECs are summarized. The relationship between core-shell nanostructure and electrochemical performance is discussed in detail. In addition, the challenges and new trends in core-shell nanomaterials development have also been proposed.
Stress Analysis of Bolted, Segmented Cylindrical Shells Exhibiting Flange Mating-Surface Waviness

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Phillips, Dawn R.; Raju, Ivatury S.

2009-01-01

Bolted, segmented cylindrical shells are a common structural component in many engineering systems especially for aerospace launch vehicles. Segmented shells are often needed due to limitations of manufacturing capabilities or transportation issues related to very long, large-diameter cylindrical shells. These cylindrical shells typically have a flange or ring welded to opposite ends so that shell segments can be mated together and bolted to form a larger structural system. As the diameter of these shells increases, maintaining strict fabrication tolerances for the flanges to be flat and parallel on a welded structure is an extreme challenge. Local fit-up stresses develop in the structure due to flange mating-surface mismatch (flange waviness). These local stresses need to be considered when predicting a critical initial flaw size. Flange waviness is one contributor to the fit-up stress state. The present paper describes the modeling and analysis effort to simulate fit-up stresses due to flange waviness in a typical bolted, segmented cylindrical shell. Results from parametric studies are presented for various flange mating-surface waviness distributions and amplitudes.
38. Historic American Buildings Survey E. W. Russell, Photographer, May ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

38. Historic American Buildings Survey E. W. Russell, Photographer, May 7, 1936 N. W. SIDE OF ROTUNDA, 3rd FLOOR, SHOWING W. AND N. HALLS AND STAIR OPENING - Spring Hill College, Main Building, Old Shell Road, Spring Hill, Mobile County, AL
Heat transport system, method and material

DOEpatents

Musinski, Donald L.

1987-01-01

A heat transport system, method and composite material in which a plurality of hollow spherical shells or microspheres having an outside diameter of less than or equal to 500 microns are encapsulated or embedded within a bulk material. Each shell has captured therein a volatile working fluid, such that each shell operates as a microsized heat pipe for conducting heat through the composite structure.
Properties of Nuclei up to A = 16 using Local Chiral Interactions

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

Lonardoni, Diego; Carlson, Joseph; Gandolfi, Stefano

Here, we report accurate quantum Monte Carlo calculations of nuclei up to A = 16 based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in 16O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of bindingmore » energies, charge radii, and form factors for all these nuclei, including open-shell systems in A = 6 and 12.« less
Properties of Nuclei up to A = 16 using Local Chiral Interactions

DOE PAGES

Lonardoni, Diego; Carlson, Joseph; Gandolfi, Stefano; ...

2018-03-22

Here, we report accurate quantum Monte Carlo calculations of nuclei up to A = 16 based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in 16O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of bindingmore » energies, charge radii, and form factors for all these nuclei, including open-shell systems in A = 6 and 12.« less
Core-shell polymer nanoparticles for prevention of GSH drug detoxification and cisplatin delivery to breast cancer cells

NASA Astrophysics Data System (ADS)

Surnar, Bapurao; Sharma, Kavita; Jayakannan, Manickam

2015-10-01

Platinum drug delivery against the detoxification of cytoplasmic thiols is urgently required for achieving efficacy in breast cancer treatment that is over expressed by glutathione (GSH, thiol-oligopeptide). GSH-resistant polymer-cisplatin core-shell nanoparticles were custom designed based on biodegradable carboxylic functional polycaprolactone (PCL)-block-poly(ethylene glycol) diblock copolymers. The core of the nanoparticle was fixed as 100 carboxylic units and the shell part was varied using various molecular weight poly(ethylene glycol) monomethyl ethers (MW of PEGs = 100-5000 g mol-1) as initiator in the ring-opening polymerization. The complexation of cisplatin aquo species with the diblocks produced core-shell nanoparticles of 75 nm core with precise size control the particles up to 190 nm. The core-shell nanoparticles were found to be stable in saline solution and PBS and they exhibited enhanced stability with increase in the PEG shell thickness at the periphery. The hydrophobic PCL layer on the periphery of the cisplatin core behaved as a protecting layer against the cytoplasmic thiol residues (GSH and cysteine) and exhibited <5% of drug detoxification. In vitro drug-release studies revealed that the core-shell nanoparticles were ruptured upon exposure to lysosomal enzymes like esterase at the intracellular compartments. Cytotoxicity studies were performed both in normal wild-type mouse embryonic fibroblast cells (Wt-MEFs), and breast cancer (MCF-7) and cervical cancer (HeLa) cell lines. Free cisplatin and polymer drug core-shell nanoparticles showed similar cytotoxicity effects in the HeLa cells. In MCF-7 cells, the free cisplatin drug exhibited 50% cell death whereas complete cell death (100%) was accomplished by the polymer-cisplatin core-shell nanoparticles. Confocal microscopic images confirmed that the core-shell nanoparticles were taken up by the MCF-7 and HeLa cells and they were accumulated both at the cytoplasm as well at peri-nuclear environments. The present investigation lays a new foundation for the polymer-based core-shell nanoparticles approach for overcoming detoxification in platinum drugs for the treatment of GSH over-expressed breast cancer cells.Platinum drug delivery against the detoxification of cytoplasmic thiols is urgently required for achieving efficacy in breast cancer treatment that is over expressed by glutathione (GSH, thiol-oligopeptide). GSH-resistant polymer-cisplatin core-shell nanoparticles were custom designed based on biodegradable carboxylic functional polycaprolactone (PCL)-block-poly(ethylene glycol) diblock copolymers. The core of the nanoparticle was fixed as 100 carboxylic units and the shell part was varied using various molecular weight poly(ethylene glycol) monomethyl ethers (MW of PEGs = 100-5000 g mol-1) as initiator in the ring-opening polymerization. The complexation of cisplatin aquo species with the diblocks produced core-shell nanoparticles of 75 nm core with precise size control the particles up to 190 nm. The core-shell nanoparticles were found to be stable in saline solution and PBS and they exhibited enhanced stability with increase in the PEG shell thickness at the periphery. The hydrophobic PCL layer on the periphery of the cisplatin core behaved as a protecting layer against the cytoplasmic thiol residues (GSH and cysteine) and exhibited <5% of drug detoxification. In vitro drug-release studies revealed that the core-shell nanoparticles were ruptured upon exposure to lysosomal enzymes like esterase at the intracellular compartments. Cytotoxicity studies were performed both in normal wild-type mouse embryonic fibroblast cells (Wt-MEFs), and breast cancer (MCF-7) and cervical cancer (HeLa) cell lines. Free cisplatin and polymer drug core-shell nanoparticles showed similar cytotoxicity effects in the HeLa cells. In MCF-7 cells, the free cisplatin drug exhibited 50% cell death whereas complete cell death (100%) was accomplished by the polymer-cisplatin core-shell nanoparticles. Confocal microscopic images confirmed that the core-shell nanoparticles were taken up by the MCF-7 and HeLa cells and they were accumulated both at the cytoplasm as well at peri-nuclear environments. The present investigation lays a new foundation for the polymer-based core-shell nanoparticles approach for overcoming detoxification in platinum drugs for the treatment of GSH over-expressed breast cancer cells. Electronic supplementary information (ESI) available: TGA profile and DSC thermogram of all polymers, DLS data, AFM image, 1H-NMR, 13C-NMR, and MALDI spectra of all polymers and monomers. See DOI: 10.1039/c5nr04963f
Automatic determination of 3D orientations of fossilized oyster shells from a densely packed Miocene shell bed

NASA Astrophysics Data System (ADS)

Puttonen, Ana; Harzhauser, Mathias; Puttonen, Eetu; Mandic, Oleg; Székely, Balázs; Molnár, Gábor; Pfeifer, Norbert

2018-02-01

Shell beds represent a useful source of information on various physical processes that cause the depositional condition. We present an automated method to calculate the 3D orientations of a large number of elongate and platy objects (fossilized oyster shells) on a sedimentary bedding plane, developed to support the interpretation of possible depositional patterns, imbrications, or impact of local faults. The study focusses on more than 1900 fossil oyster shells exposed in a densely packed Miocene shell bed. 3D data were acquired by terrestrial laser scanning on an area of 459 m2 with a resolution of 1 mm. Bivalve shells were manually defined as 3D-point clouds of a digital surface model and stored in an ArcGIS database. An individual shell coordinate system (ISCS) was virtually embedded into each shell and its orientation was determined relative to the coordinate system of the entire, tectonically tilted shell bed. Orientation is described by the rotation angles roll, pitch, and yaw in a Cartesian coordinate system. This method allows an efficient measurement and analysis of the orientation of thousands of specimens and is a major advantage compared to the traditional 2D approach, which measures only the azimuth (yaw) angles. The resulting data can variously be utilized for taphonomic analyses and the reconstruction of prevailing hydrodynamic regimes and depositional environments. For the first time, the influence of possible post-sedimentary vertical displacements can be quantified with high accuracy. Here, the effect of nearby fault lines—present in the reef—was tested on strongly tilted oyster shells, but it was found out that the fault lines did not have a statistically significant effect on the large tilt angles. Aside from the high reproducibility, a further advantage of the method is its non-destructive nature, which is especially suitable for geoparks and protected sites such as the studied shell bed.
Multi-Shell Hollow Nanogels with Responsive Shell Permeability

PubMed Central

Schmid, Andreas J.; Dubbert, Janine; Rudov, Andrey A.; Pedersen, Jan Skov; Lindner, Peter; Karg, Matthias; Potemkin, Igor I.; Richtering, Walter

2016-01-01

We report on hollow shell-shell nanogels with two polymer shells that have different volume phase transition temperatures. By means of small angle neutron scattering (SANS) employing contrast variation and molecular dynamics (MD) simulations we show that hollow shell-shell nanocontainers are ideal systems for controlled drug delivery: The temperature responsive swelling of the inner shell controls the uptake and release, while the thermoresponsive swelling of the outer shell controls the size of the void and the colloidal stability. At temperatures between 32 °C < T < 42 °C, the hollow nanocontainers provide a significant void, which is even larger than the initial core size of the template, and they possess a high colloidal stability due to the steric stabilization of the swollen outer shell. Computer simulations showed, that temperature induced switching of the permeability of the inner shell allows for the encapsulation in and release of molecules from the cavity. PMID:26984478

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

Ganesh, Panchapakesan; Kent, Paul R; Mochalin, Vadym N

We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbon nanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core ofmore » the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbon nanostructure appears, with a shell-shell spacing of about {approx}3.4 {angstrom} for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large ({approx}29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.« less
Thermal annealing dynamics of carbon-coated LiFePO{sub 4} nanoparticles studied by in-situ analysis

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

Krumeich, Frank, E-mail: krumeich@inorg.chem.ethz.ch; Waser, Oliver; Pratsinis, Sotiris E.

The thermal behavior of core-shell carbon-coated lithium iron phosphate (LiFePO{sub 4}-C) nanoparticles made by flame spray pyrolysis (FSP) during annealing was investigated by in-situ transmission electron microscopy (TEM), in-situ X-ray powder diffraction (XRD) as well as ex-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Crystallization of the initially glassy LiFePO{sub 4}-C nanoparticles starts at quite low temperatures (T=400 °C), forming single crystals inside the confinement of the carbon shell. Upon increasing the temperature to T≥700 °C, LiFePO{sub 4} starts to diffuse through the carbon shell resulting in cavities inside the mostly intact carbon shell. By increasing the temperature further tomore » T≥800 °C, the initial core-shell morphology converts into open carbon shells (flakes and cenospheres) and bulky LiFePO{sub 4} particles (diameter in the range 300–400 nm), in agreement with ex-situ experiments. - Graphical abstract: TEM images of a typical sample area recorded at room temperature and after heating in-situ heating reveal the growth of particles and the formation of empty carbon cages. - Highlights: • LiFePO{sub 4} coated by a carbon shell is produced by flame spray pyrolysis. • The amorphous LiFePO{sub 4} starts to crystallize at 400 °C as revealed by in-situ XRD. • Crystal growth was visualized by TEM heating experiments. • The formation of empty carbon cages starts at 700 °C.« less
Detection and use of HT and DT gamma rays to diagnose mix in ICF capsules

NASA Astrophysics Data System (ADS)

Schmitt, M. J.; Kim, Y. H.; Herrmann, H. W.; McEvoy, A. M.; Zylstra, A.; Leatherland, A.; Gales, S.

2015-11-01

Recent results from Omega capsule implosion experiments containing HT-rich gas mixtures indicate that the 19.8 MeV gamma ray from aneutronic HT fusion can be measured using existing time-resolved gas Cherenkov detectors (GCDs). Additional dedicated experiments to characterize HT- γ emission in ICF experiments already have been planned. The concurrent temporally-resolved measurement of both HT- γs and DT- γs opens the door for in-depth exploration of interface mix in gas-filled ICF capsules. We propose a method to temporally resolve and observe the evolution of shell material into the capsule core as a function of fuel/shell interface temperature (which can be varied by varying the capsule shell thickness). Our proposed method uses a CD-lined plastic capsule filled with 50/50 HT gas and diagnosed using GCDs to temporally resolve both the HT ``clean'' and DT ``mix'' gamma ray burn histories. It will be shown that these burn history profiles are sensitive to the depth to which shell material mixes into the gas region. An experiment to observe these differences as a function of capsule shell thickness is proposed to determine if interface mixing is consistent with thermal diffusion (λion ~Tion2 /Zion2 ρ) at the gas/shell interface. Since hydrodynamic mixing from shell perturbations, such as the mounting stalk and glue, could complicate these types of capsule-averaged temporal measurements, simulations including their effects also will be shown. This research supported by the US DOE/NNSA, performed in part at LANL, operated by LANS LLC under contract DE-AC52-06NA25396.
Buckling shells are also swimmers

NASA Astrophysics Data System (ADS)

Quilliet, Catherine; Dyfcom Bubbleboost Team

We present an experimental and numerical study on the displacement of shells undergoing deformations in a fluid. When submitted to cycles of pressure difference between outside and inside, a shell buckles and debuckles, showing a succession of shapes and a dynamics that are different during the two phases. Hence such objects are likely to swim, including at low Reynolds (microscopic scale). We studied the swimming of buckling/debuckling shells at macroscopic scale using different approaches (force quantization, shape recording, displacement along a frictionless rail, study of external flow using PIV), and showed that inertia plays a role in propulsion, even in situations where dimensionless numbers correspond also to microswimmers in water. Different fluid viscosities were explored, showing an optimum for the displacement. Interestingly, the most favorable cases lead to displacements in the same direction and sense during both motor stroke (buckling phase) and recovery stroke (de-buckling phase). This work opens the route for the synthesis with high throughput of abusively simple synthetic swimmers, possibly gathered into nanorobots, actuated by a scalar field such as the pressure in echographic devices. Universite Grenoble Alpes, CNRS, European Research Council.
Dependence of nonlinear optical properties of Ag2S@ZnS core-shells on Zinc precursor and capping agent

NASA Astrophysics Data System (ADS)

Dehghanipour, M.; Khanzadeh, M.; Karimipour, M.; Molaei, M.

2018-03-01

In this research, four different types of Ag2S@ZnS core-shells were synthesized and their nonlinear optical (NLO) properties were investigated using a Z-scan technique by a 532 nm laser diode. Here, Ag2S and ZnS nanoparticles were also synthesized and their NLO properties were compared with Ag2S@ZnS core-shells. It was observed that the NLO properties of Ag2S@ZnS quantum dots significantly increased by increasing the values of Zn(NO3)2 and thioglycolic acid (TGA). It was also observed that the NLO properties of Ag2S@ZnS core-shells for 0.1 g of Zn(NO3)2 and 7000 μl TGA is higher than sole Ag2S and ZnS nanoparticles. In open aperture Z-scan curve of ZnS sample, a saturable absorption peak was observed and this peak was seen also in type of Ag2S@ZnS nanoparticles which the value of Zn(NO3)2 much more.
Hydrazine-Assisted Formation of Indium Phosphide (InP)-Based Nanowires and Core-Shell Composites

PubMed Central

Patzke, Greta R.; Kontic, Roman; Shiolashvili, Zeinab; Makhatadze, Nino; Jishiashvili, David

2012-01-01

Indium phosphide nanowires (InP NWs) are accessible at 440 °C from a novel vapor phase deposition approach from crystalline InP sources in hydrazine atmospheres containing 3 mol % H2O. Uniform zinc blende (ZB) InP NWs with diameters around 20 nm and lengths up to several tens of micrometers are preferably deposited on Si substrates. InP particle sizes further increase with the deposition temperature. The straightforward protocol was extended on the one-step formation of new core-shell InP–Ga NWs from mixed InP/Ga source materials. Composite nanocables with diameters below 20 nm and shells of amorphous gallium oxide are obtained at low deposition temperatures around 350 °C. Furthermore, InP/Zn sources afford InP NWs with amorphous Zn/P/O-coatings at slightly higher temperatures (400 °C) from analogous setups. At 450 °C, the smooth outer layer of InP-Zn NWs is transformed into bead-shaped coatings. The novel combinations of the key semiconductor InP with isotropic insulator shell materials open up interesting application perspectives in nanoelectronics. PMID:28809296
Activated coconut shell charcoal carbon using chemical-physical activation

NASA Astrophysics Data System (ADS)

Budi, Esmar; Umiatin, Nasbey, Hadi; Bintoro, Ridho Akbar; Wulandari, Futri; Erlina

2016-02-01

The use of activated carbon from natural material such as coconut shell charcoal as metal absorbance of the wastewater is a new trend. The activation of coconut shell charcoal carbon by using chemical-physical activation has been investigated. Coconut shell was pyrolized in kiln at temperature about 75 - 150 °C for about 6 hours in producing charcoal. The charcoal as the sample was shieved into milimeter sized granule particle and chemically activated by immersing in various concentration of HCl, H3PO4, KOH and NaOH solutions. The samples then was physically activated using horizontal furnace at 400°C for 1 hours in argon gas environment with flow rate of 200 kg/m3. The surface morphology and carbon content of activated carbon were characterized by using SEM/EDS. The result shows that the pores of activated carbon are openned wider as the chemical activator concentration is increased due to an excessive chemical attack. However, the pores tend to be closed as further increasing in chemical activator concentration due to carbon collapsing.
Hydrazine-Assisted Formation of Indium Phosphide (InP)-Based Nanowires and Core-Shell Composites.

PubMed

Patzke, Greta R; Kontic, Roman; Shiolashvili, Zeinab; Makhatadze, Nino; Jishiashvili, David

2012-12-27

Indium phosphide nanowires (InP NWs) are accessible at 440 °C from a novel vapor phase deposition approach from crystalline InP sources in hydrazine atmospheres containing 3 mol % H₂O. Uniform zinc blende (ZB) InP NWs with diameters around 20 nm and lengths up to several tens of micrometers are preferably deposited on Si substrates. InP particle sizes further increase with the deposition temperature. The straightforward protocol was extended on the one-step formation of new core-shell InP-Ga NWs from mixed InP/Ga source materials. Composite nanocables with diameters below 20 nm and shells of amorphous gallium oxide are obtained at low deposition temperatures around 350 °C. Furthermore, InP/Zn sources afford InP NWs with amorphous Zn/P/O-coatings at slightly higher temperatures (400 °C) from analogous setups. At 450 °C, the smooth outer layer of InP-Zn NWs is transformed into bead-shaped coatings. The novel combinations of the key semiconductor InP with isotropic insulator shell materials open up interesting application perspectives in nanoelectronics.
Shell-corona microgels from double interpenetrating networks.

PubMed

Rudyak, Vladimir Yu; Gavrilov, Alexey A; Kozhunova, Elena Yu; Chertovich, Alexander V

2018-04-18

Polymer microgels with a dense outer shell offer outstanding features as universal carriers for different guest molecules. In this paper, microgels formed by an interpenetrating network comprised of collapsed and swollen subnetworks are investigated using dissipative particle dynamics (DPD) computer simulations, and it is found that such systems can form classical core-corona structures, shell-corona structures, and core-shell-corona structures, depending on the subchain length and molecular mass of the system. The core-corona structures consisting of a dense core and soft corona are formed at small microgel sizes when the subnetworks are able to effectively separate in space. The most interesting shell-corona structures consist of a soft cavity in a dense shell surrounded with a loose corona, and are found at intermediate gel sizes; the area of their existence depends on the subchain length and the corresponding mesh size. At larger molecular masses the collapsing network forms additional cores inside the soft cavity, leading to the core-shell-corona structure.
Ceramic-ceramic shell tile thermal protection system and method thereof

NASA Technical Reports Server (NTRS)

Riccitiello, Salvatore R. (Inventor); Smith, Marnell (Inventor); Goldstein, Howard E. (Inventor); Zimmerman, Norman B. (Inventor)

1986-01-01

A ceramic reusable, externally applied composite thermal protection system (TPS) is proposed. The system functions by utilizing a ceramic/ceramic upper shell structure which effectively separates its primary functions as a thermal insulator and as a load carrier to transmit loads to the cold structure. The composite tile system also prevents impact damage to the atmospheric entry vehicle thermal protection system. The composite tile comprises a structurally strong upper ceramic/ceramic shell manufactured from ceramic fibers and ceramic matrix meeting the thermal and structural requirements of a tile used on a re-entry aerospace vehicle. In addition, a lightweight high temperature ceramic lower temperature base tile is used. The upper shell and lower tile are attached by means effective to withstand the extreme temperatures (3000 to 3200F) and stress conditions. The composite tile may include one or more layers of variable density rigid or flexible thermal insulation. The assembly of the overall tile is facilitated by two or more locking mechanisms on opposing sides of the overall tile assembly. The assembly may occur subsequent to the installation of the lower shell tile on the spacecraft structural skin.
Photoelectron Spectroscopy of Substituted Phenylnitrenes

NASA Astrophysics Data System (ADS)

Wijeratne, Neloni R.; Da Fonte, Maria; Wenthold, Paul G.

2009-06-01

Nitrenes are unusual molecular structures with unfilled electronic valences that are isoelectronic with carbenes. Although, both can be generated by either thermal or photochemical decomposition of appropriate precursors they usually exhibit different reactivities. In this work, we carry out spectroscopic studies of substituted phenylnitrene to determine how the introduction of substituents will affect the reactivity and its thermochemical properties. All studies were carried out by using the newly constructed time-of-flight negative ion photoelectron spectrometer (NIPES) at Purdue University. The 355 nm photoelectron spectra of the o-, m-, and p-chlorophenyl nitrene anions are fairly similar to that measured for phenylnitrene anion. All spectra show low energy triplet state and a high energy singlet state. The singlet state for the meta isomer is well-resolved, with a well defined origin and observable vibrational structure. Whereas the singlet states for the ortho and para isomers have lower energy onsets and no resolved structure. The isomeric dependence suggests that the geometry differences result from the resonance interaction between the nitrogen and the substituent. Quinoidal resonance structures are possible for the open-shell singlet states of the o- and p-chlorinated phenyl nitrenes. The advantages of this type of electronic structures for the open-shell singlet states is that the unpaired electrons can be more localized on separate atoms in the molecules, minimizing the repulsion between. Because the meta position is not in resonance with the nitrenes, substitution at that position should not affect the structure of the open-shell singlet state. The measured electron affinities (EA) of the triplet phenylnitrenes are in excellent agreement with the values predicted by electronic structure calculations. The largest EA, 1.82 eV is found for the meta isomer, with para being the smallest, 1.70 eV.
Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes.

PubMed

Muhammad, Shabbir; Nakano, Masayoshi; Al-Sehemi, Abdullah G; Irfan, Ahmad; Chaudhry, Aijaz Rasool; Tonami, Takayoshi; Ito, Soichi; Kishi, Ryohei; Kitagawa, Yasutaka

2018-06-06

Contrary to the enormous number of previous studies on carbon nanotubes (CNTs), herein, we realized the origin of the intrinsic open-shell diradical character and second hyperpolarizability γ using a broken symmetry approach. This study was inspired by our recent findings (S. Muhammad, et al., Nanoscale, 2016, 8, 17998 and Nakano, et al., J. Phys. Chem. C, 2016, 120, 1193). We performed structural modifications through a unique asymmetric donor-nanotube framework, which led to a novel paradigm of modified CNTs with tunable open-shell diradical character and remarkably superior NLO response properties. Interestingly, asymmetry and diradical character were found to be the crucial factors to modulate the second hyperpolarizability γ. We initially performed a comparative analysis of the diradical characters and γ amplitudes of boron nitride nanotubes (BNNTs) and CNTs possessing significant ionic characters and covalent characters, respectively. The basic findings for these simple configurations were further extended to the donor-acceptor CNT paradigm, which finally led to excellent asymmetric donor-CNT configurations with remarkably larger γ amplitudes. Furthermore, among the CNTs, finite length zigzag CNT(6,0)3 were modified with different donor-acceptor configurations. Interestingly, for the first time, unique donor-nanotube configurations [1,4-(NH2)2CNT-(6,0)3 and 1,4-(NH2)2CNT-(6,0)5] were found; they showed significantly robust γ amplitudes as large as 2519 × 103 and 4090 × 103 a.u. at the LC-UBLYP(μ = 0.33)/6-31G* level of theory. Additionally, several molecular level insights have been obtained for these novel donor-nanotube configurations using their odd electron densities, molecular electrostatic maps, densities of states and γ density analyses to highlight the realization of these novel materials for highly efficient optical and NLO applications.
Experimental diagenesis: insights into aragonite to calcite transformation of Arctica islandica shells by hydrothermal treatment

NASA Astrophysics Data System (ADS)

Casella, Laura A.; Griesshaber, Erika; Yin, Xiaofei; Ziegler, Andreas; Mavromatis, Vasileios; Müller, Dirk; Ritter, Ann-Christine; Hippler, Dorothee; Harper, Elizabeth M.; Dietzel, Martin; Immenhauser, Adrian; Schöne, Bernd R.; Angiolini, Lucia; Schmahl, Wolfgang W.

2017-03-01

Biomineralised hard parts form the most important physical fossil record of past environmental conditions. However, living organisms are not in thermodynamic equilibrium with their environment and create local chemical compartments within their bodies where physiologic processes such as biomineralisation take place. In generating their mineralised hard parts, most marine invertebrates produce metastable aragonite rather than the stable polymorph of CaCO3, calcite. After death of the organism the physiological conditions, which were present during biomineralisation, are not sustained any further and the system moves toward inorganic equilibrium with the surrounding inorganic geological system. Thus, during diagenesis the original biogenic structure of aragonitic tissue disappears and is replaced by inorganic structural features. In order to understand the diagenetic replacement of biogenic aragonite to non-biogenic calcite, we subjected Arctica islandica mollusc shells to hydrothermal alteration experiments. Experimental conditions were between 100 and 175 °C, with the main focus on 100 and 175 °C, reaction durations between 1 and 84 days, and alteration fluids simulating meteoric and burial waters, respectively. Detailed microstructural and geochemical data were collected for samples altered at 100 °C (and at 0.1 MPa pressure) for 28 days and for samples altered at 175 °C (and at 0.9 MPa pressure) for 7 and 84 days. During hydrothermal alteration at 100 °C for 28 days most but not the entire biopolymer matrix was destroyed, while shell aragonite and its characteristic microstructure was largely preserved. In all experiments up to 174 °C, there are no signs of a replacement reaction of shell aragonite to calcite in X-ray diffraction bulk analysis. At 175 °C the replacement reaction started after a dormant time of 4 days, and the original shell microstructure was almost completely overprinted by the aragonite to calcite replacement reaction after 10 days. Newly formed calcite nucleated at locations which were in contact with the fluid, at the shell surface, in the open pore system, and along growth lines. In the experiments with fluids simulating meteoric water, calcite crystals reached sizes up to 200 µm, while in the experiments with Mg-containing fluids the calcite crystals reached sizes up to 1 mm after 7 days of alteration. Aragonite is metastable at all applied conditions. Only a small bulk thermodynamic driving force exists for the transition to calcite. We attribute the sluggish replacement reaction to the inhibition of calcite nucleation in the temperature window from ca. 50 to ca. 170 °C or, additionally, to the presence of magnesium. Correspondingly, in Mg2+-bearing solutions the newly formed calcite crystals are larger than in Mg2+-free solutions. Overall, the aragonite-calcite transition occurs via an interface-coupled dissolution-reprecipitation mechanism, which preserves morphologies down to the sub-micrometre scale and induces porosity in the newly formed phase. The absence of aragonite replacement by calcite at temperatures lower than 175 °C contributes to explaining why aragonitic or bimineralic shells and skeletons have a good potential of preservation and a complete fossil record.
Thin glass shells for AO: from plano to off-axis aspherics

NASA Astrophysics Data System (ADS)

Harel, Emmanuelle; Anretar, Alain; Antelme, Jean-Pierre; Caillon, Stéphane; Dussourd, Adrien; Foucaud, Guillaume; Jaury, Hervé; Roure, Océane; William, Jean-Philippe; Wuillaume, Philippe; Ruch, Eric; Geyl, Roland

2016-07-01

Reosc has been working on thin glass shells for many years and was recently selected by ESO for the production of the E-ELT M4 mirror thin glass shells. Previously Reosc also produced the aspheric thin shell for the VLT-M2 AO Facility. Based on this experience we will discuss how off axis thin glass shells can be made for the next generation AO systems like the GMT one.
Polar-direct-drive experiments with contoured-shell targets on OMEGA

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

Marshall, F. J.; Radha, P. B.; Bonino, M. J.

Polar-driven direct-drive experiments recently performed on the OMEGA Laser System have demonstrated the efficacy of using a target with a contoured shell with varying thickness to improve the symmetry and fusion performance of the implosion. The polar-driven contoured-shell implosions have substantially reduced low mode perturbations compared to polar-driven spherical-shell implosions as diagnosed by x-ray radiographs up to shell stagnation. As a result, fusion yields were increased by more than a factor of ~2 without increasing the energy of the laser by the use of contoured shells.
Polar-direct-drive experiments with contoured-shell targets on OMEGA

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

Marshall, F. J.; Radha, P. B.; Bonino, M. J.

Polar-driven direct-drive experiments recently performed on the OMEGA Laser System have demonstrated the efficacy of using a target with a contoured shell with varying thickness to improve the symmetry and fusion performance of the implosion. The polar-driven contoured-shell implosions have substantially reduced low mode perturbations compared to polar-driven spherical-shell implosions as diagnosed by x-ray radiographs up to shell stagnation. Fusion yields were increased by more than a factor of ∼2 without increasing the energy of the laser by the use of contoured shells.
Polar-direct-drive experiments with contoured-shell targets on OMEGA

DOE PAGES

Marshall, F. J.; Radha, P. B.; Bonino, M. J.; ...

2016-01-28

Polar-driven direct-drive experiments recently performed on the OMEGA Laser System have demonstrated the efficacy of using a target with a contoured shell with varying thickness to improve the symmetry and fusion performance of the implosion. The polar-driven contoured-shell implosions have substantially reduced low mode perturbations compared to polar-driven spherical-shell implosions as diagnosed by x-ray radiographs up to shell stagnation. As a result, fusion yields were increased by more than a factor of ~2 without increasing the energy of the laser by the use of contoured shells.
Addition and Removal Energies via the In-Medium Similarity Renormalization Group Method

NASA Astrophysics Data System (ADS)

Yuan, Fei

The in-medium similarity renormalization group (IM-SRG) is an ab initio many-body method suitable for systems with moderate numbers of particles due to its polynomial scaling in computational cost. The formalism is highly flexible and admits a variety of modifications that extend its utility beyond the original goal of computing ground state energies of closed-shell systems. In this work, we present an extension of IM-SRG through quasidegenerate perturbation theory (QDPT) to compute addition and removal energies (single particle energies) near the Fermi level at low computational cost. This expands the range of systems that can be studied from closed-shell ones to nearby systems that differ by one particle. The method is applied to circular quantum dot systems and nuclei, and compared against other methods including equations-of-motion (EOM) IM-SRG and EOM coupled-cluster (CC) theory. The results are in good agreement for most cases. As part of this work, we present an open-source implementation of our flexible and easy-to-use J-scheme framework as well as the HF, IM-SRG, and QDPT codes built upon this framework. We include an overview of the overall structure, the implementation details, and strategies for maintaining high code quality and efficiency. Lastly, we also present a graphical application for manipulation of angular momentum coupling coefficients through a diagrammatic notation for angular momenta (Jucys diagrams). The tool enables rapid derivations of equations involving angular momentum coupling--such as in J-scheme--and significantly reduces the risk of human errors.
Structure and decays of nuclear three-body systems: The Gamow coupled-channel method in Jacobi coordinates

NASA Astrophysics Data System (ADS)

Wang, S. M.; Michel, N.; Nazarewicz, W.; Xu, F. R.

2017-10-01

Background: Weakly bound and unbound nuclear states appearing around particle thresholds are prototypical open quantum systems. Theories of such states must take into account configuration mixing effects in the presence of strong coupling to the particle continuum space. Purpose: To describe structure and decays of three-body systems, we developed a Gamow coupled-channel (GCC) approach in Jacobi coordinates by employing the complex-momentum formalism. We benchmarked the complex-energy Gamow shell model (GSM) against the new framework. Methods: The GCC formalism is expressed in Jacobi coordinates, so that the center-of-mass motion is automatically eliminated. To solve the coupled-channel equations, we use hyperspherical harmonics to describe the angular wave functions while the radial wave functions are expanded in the Berggren ensemble, which includes bound, scattering, and Gamow states. Results: We show that the GCC method is both accurate and robust. Its results for energies, decay widths, and nucleon-nucleon angular correlations are in good agreement with the GSM results. Conclusions: We have demonstrated that a three-body GSM formalism explicitly constructed in the cluster-orbital shell model coordinates provides results similar to those with a GCC framework expressed in Jacobi coordinates, provided that a large configuration space is employed. Our calculations for A =6 systems and 26O show that nucleon-nucleon angular correlations are sensitive to the valence-neutron interaction. The new GCC technique has many attractive features when applied to bound and unbound states of three-body systems: it is precise, is efficient, and can be extended by introducing a microscopic model of the core.
Effect Of N = 40 Shell Closure On Barrier Distributions In 18O+58,60Ni Reactions

NASA Astrophysics Data System (ADS)

Danu, L. S.; Nayak, B. K.; Saxena, A.; Biswas, D. C.; John, B. V.; Thomas, R. G.; Gupta, Y. K.; Choudhury, R. K.

2009-03-01

The quasi-elastic scattering measurements for 18O+58,62Ni systems have been carried out at Θlab = 150° around Coulomb barrier energies to investigate the effect of nuclear shell closure on the barrier distributions. The 18O+58Ni system leads to N = 40 neutron shell closure and 18O+62Ni system is having N = 44 in the compound system. It is observed that target 2+ and 3-, projectile 2+ inelastic and 2n-transfer couplings are required in coupled-channels fusion model (CCFULL) calculations to get good comparison with the experimental barrier distribution of 18O+62Ni system, whereas projectile 2+ inelastic state coupling is not required for 18O+58Ni system. However, the low energy structure observed in the barrier distribution of 18O+58Ni system is not reproduced by coupled-channels calculations. This suggests, a possible additional effect due to N = 40 shell closure in the compound system not accounted for in coupled-channels calculations.

Discovery of an old nova shell surrounding the cataclysmic variable V1315 Aql

NASA Astrophysics Data System (ADS)

Sahman, D. I.; Dhillon, V. S.; Littlefair, S. P.; Hallinan, G.

2018-04-01

Following our tentative discovery of a faint shell around V1315 Aql reported in Sahman et al. (2015), we undertook deep Hα imaging and intermediate-resolution spectroscopy of the shell. We find that the shell has its geometric centre located on V1315 Aql. The mass, spectral features and density of the shell are consistent with other nova shells, rather than planetary nebulae or supernova remnants. The radial velocity of the shell is consistent with the systemic velocity of V1315 Aql. We believe this evidence strongly suggests that the shell originates from an earlier nova event. This is the first nova shell discovered around a novalike, and supports the theory of nova-induced cycles in mass transfer rates (hibernation theory) first proposed by Shara et al. (1986).
Discovery of an old nova shell surrounding the cataclysmic variable V1315 Aql

NASA Astrophysics Data System (ADS)

Sahman, D. I.; Dhillon, V. S.; Littlefair, S. P.; Hallinan, G.

2018-07-01

Following our tentative discovery of a faint shell around V1315 Aql reported in Sahman et al., we undertook deep Hα imaging and intermediate-resolution spectroscopy of the shell. We find that the shell has its geometric centre located on V1315 Aql. The mass, spectral features, and density of the shell are consistent with other nova shells, rather than planetary nebulae or supernova remnants. The radial velocity of the shell is consistent with the systemic velocity of V1315 Aql. We believe this evidence strongly suggests that the shell originates from an earlier nova event. This is the first nova shell discovered around a nova-like and supports the theory of nova-induced cycles in mass transfer rates (hibernation theory) first proposed by Shara et al.
Geodynamic Modeling of Planetary Ice-Oceans: Evolution of Ice-Shell Thickness in Convecting Two-Phase Systems

NASA Astrophysics Data System (ADS)

Allu Peddinti, D.; McNamara, A. K.

2016-12-01

Along with the newly unveiled icy surface of Pluto, several icy planetary bodies show indications of an active surface perhaps underlain by liquid oceans of some size. This augments the interest to explore the evolution of an ice-ocean system and its surface implications. The geologically young surface of the Jovian moon Europa lends much speculation to variations in ice-shell thickness over time. Along with the observed surface features, it suggests the possibility of episodic convection and conduction within the ice-shell as it evolved. What factors would control the growth of the ice-shell as it forms? If and how would those factors determine the thickness of the ice-shell and consequently the heat transfer? Would parameters such as tidal heating or initial temperature affect how the ice-shell grows and to what significance? We perform numerical experiments using geodynamical models of the two-phase ice-water system to study the evolution of planetary ice-oceans such as that of Europa. The models evolve self-consistently from an initial liquid ocean as it cools with time. The effects of presence, absence and magnitude of tidal heating on ice-shell thickness are studied in different models. The vigor of convection changes as the ice-shell continues to thicken. Initial modeling results track changes in the growth rate of the ice-shell as the vigor of the convection changes. The magnitude and temporal location of the rate change varies with different properties of tidal heating and values of initial temperature. A comparative study of models is presented to demonstrate how as the ice-shell is forming, its growth rate and convection are affected by processes such as tidal heating.
THERMALLY SHIELDED MOISTURE REMOVAL DEVICE

DOEpatents

Miller, O.E.

1958-08-26

An apparatus is presented for removing moisture from the air within tanks by condensation upon a cartridge containing liquid air. An insulating shell made in two halves covers the cartridge within the evacuated system. The shell halves are hinged together and are operated by a system of levers from outside the tank with the motion translated through a sylphon bellows to cover and uncover the cartridge. When the condensation of moisture is in process, the insulative shell is moved away from the liquid air cartridge, and during that part of the process when there is no freezing out of moisture, the shell halves are closed on the cell so thnt the accumulated frost is not evaporated. This insulating shell greatly reduces the consumption of liquid air in this condensation process.
Heat transport system, method and material

DOEpatents

Musinski, D.L.

1987-04-28

A heat transport system, method and composite material are disclosed in which a plurality of hollow spherical shells or microspheres having an outside diameter of less than or equal to 500 microns are encapsulated or embedded within a bulk material. Each shell has captured therein a volatile working fluid, such that each shell operates as a microsized heat pipe for conducting heat through the composite structure. 1 fig.
KSC-07pd3037

NASA Image and Video Library

2007-10-22

KENNEDY SPACE CENTER, FLA. -- A rare photo of a Florida snapping turtle out in the open on Beach Road, near NASA's Kennedy Space Center. Found only in Florida and Georgia, this species is related to the common snapping turtle. It is considered a dangerous turtle because it can snap very quickly with its extremely strong jaws. Its tail, which is almost as long as its shell, has saw-edges along the top. The shell also has rough points down the middle. The shell is tan to dark brown and may have green algae growing on it. It can grow to 17 inches long and weigh 45 pounds. Snapping turtles usually live in ponds under the shadows and don’t like to rest in the sun like most turtles. They eat almost anything: water bugs, fish, lizards, small birds, mice, plants and even dead animals. Photo credit: NASA/Kenny Allen
KSC-07pd3035

NASA Image and Video Library

2007-10-22

KENNEDY SPACE CENTER, FLA. -- A rare photo of a Florida snapping turtle out in the open on Beach Road, near NASA's Kennedy Space Center. Found only in Florida and Georgia, this species is related to the common snapping turtle. It is considered a dangerous turtle because it can snap very quickly with its extremely strong jaws. Its tail, which is almost as long as its shell, has saw-edges along the top. The shell also has rough points down the middle. The shell is tan to dark brown and may have green algae growing on it. It can grow to 17 inches long and weigh 45 pounds. Snapping turtles usually live in ponds under the shadows and don’t like to rest in the sun like most turtles. They eat almost anything: water bugs, fish, lizards, small birds, mice, plants and even dead animals. Photo credit: NASA/Kenny Allen
KSC-07pd3036

NASA Image and Video Library

2007-10-22

KENNEDY SPACE CENTER, FLA. -- A rare photo of a Florida snapping turtle out in the open on Beach Road, near NASA's Kennedy Space Center. Found only in Florida and Georgia, this species is related to the common snapping turtle. It is considered a dangerous turtle because it can snap very quickly with its extremely strong jaws. Its tail, which is almost as long as its shell, has saw-edges along the top. The shell also has rough points down the middle. The shell is tan to dark brown and may have green algae growing on it. It can grow to 17 inches long and weigh 45 pounds. Snapping turtles usually live in ponds under the shadows and don’t like to rest in the sun like most turtles. They eat almost anything: water bugs, fish, lizards, small birds, mice, plants and even dead animals. Photo credit: NASA/Kenny Allen
Spontaneous formation of GaN/AlN core-shell nanowires on sapphire by hydride vapor phase epitaxy

NASA Astrophysics Data System (ADS)

Trassoudaine, Agnès; Roche, Elissa; Bougerol, Catherine; André, Yamina; Avit, Geoffrey; Monier, Guillaume; Ramdani, Mohammed Réda; Gil, Evelyne; Castelluci, Dominique; Dubrovskii, Vladimir G.

2016-11-01

Spontaneous GaN/AlN core-shell nanowires with high crystal quality were synthesized on sapphire substrates by vapor-liquid-solid hydride vapor phase epitaxy (VLS-HVPE) without any voluntary aluminum source. Deposition of aluminum is difficult to achieve in this growth technique which uses metal-chloride gaseous precursors: the strong interaction between the AlCl gaseous molecules and the quartz reactor yields a huge parasitic nucleation on the walls of the reactor upstream the substrate. We open up an innovative method to produce GaN/AlN structures by HVPE, thanks to aluminum etching from the sapphire substrate followed by redeposition onto the sidewalls of the GaN core. The paper presents the structural characterization of GaN/AlN core-shell nanowires, speculates on the growth mechanism and discusses a model which describes this unexpected behavior.
Reversible patterning of spherical shells through constrained buckling

NASA Astrophysics Data System (ADS)

Marthelot, J.; Brun, P.-T.; Jiménez, F. López; Reis, P. M.

2017-07-01

Recent advances in active soft structures envision the large deformations resulting from mechanical instabilities as routes for functional shape morphing. Numerous such examples exist for filamentary and plate systems. However, examples with double-curved shells are rarer, with progress hampered by challenges in fabrication and the complexities involved in analyzing their underlying geometrical nonlinearities. We show that on-demand patterning of hemispherical shells can be achieved through constrained buckling. Their postbuckling response is stabilized by an inner rigid mandrel. Through a combination of experiments, simulations, and scaling analyses, our investigation focuses on the nucleation and evolution of the buckling patterns into a reticulated network of sharp ridges. The geometry of the system, namely, the shell radius and the gap between the shell and the mandrel, is found to be the primary ingredient to set the surface morphology. This prominence of geometry suggests a robust, scalable, and tunable mechanism for reversible shape morphing of elastic shells.
Low temperature storage container for transporting perishables to space station

NASA Technical Reports Server (NTRS)

Dean, William G (Inventor); Owen, James W. (Inventor)

1988-01-01

This invention is directed to the long term storage of frozen and refrigerated food and biological samples by the space shuttle to the space station. A storage container is utilized which has a passive system so that fluid/thermal and electrical interfaces with the logistics module is not required. The container for storage comprises two units, each having an inner storage shell and an outer shell receiving the inner shell and spaced about it. The novelty appears to lie in the integration of thermally efficient cryogenic storage techniques with phase change materials, including the multilayer metalized surface thin plastic film insulation and the vacuum between the shells. Additionally the fiberglass constructed shells having fiberglass honeycomb portions, and the lining of the space between the shells with foil combine to form a storage container which may keep food and biological samples at very low temperatures for very long periods of time utilizing a passive system.
Assuring Life in Composite Systems

NASA Technical Reports Server (NTRS)

Chamis, Christos c.

2008-01-01

A computational simulation method is presented to assure life in composite systems by using dynamic buckling of smart composite shells as an example. The combined use of composite mechanics, finite element computer codes, and probabilistic analysis enable the effective assessment of the dynamic buckling load of smart composite shells. A universal plot is generated to estimate the dynamic buckling load of composite shells at various load rates and probabilities. The shell structure is also evaluated with smart fibers embedded in the plies right below the outer plies. The results show that, on the average, the use of smart fibers improved the shell buckling resistance by about 9% at different probabilities and delayed the buckling occurrence time. The probabilistic sensitivities results indicate that uncertainties in the fiber volume ratio and ply thickness have major effects on the buckling load. The uncertainties in the electric field strength and smart material volume fraction have moderate effects and thereby in the assured life of the shell.
Genesis Spacecraft Science Canister Preliminary Inspection and Cleaning

NASA Technical Reports Server (NTRS)

Hittle, J. D.; Calaway, M. J.; Allton, J. H.; Warren, J. L.; Schwartz, C. M.; Stansbery, E. K.

2006-01-01

The Genesis science canister is an aluminum cylinder (75 cm diameter and 35 cm tall) hinged at the mid-line for opening. This canister was cleaned and assembled in an ISO level 4 (Class 10) clean room at Johnson Space Center (JSC) prior to launch. The clean solar collectors were installed and the canister closed in the cleanroom to preserve collector cleanliness. The canister remained closed until opened on station at Earth-Sun L1 for solar wind collection. At the conclusion of collection, the canister was again closed to preserve collector cleanliness during Earth return and re-entry. Upon impacting the dry Utah lakebed at 300 kph the science canister integrity was breached. The canister was returned to JSC. The canister shell was briefly examined, imaged, gently cleaned of dust and packaged for storage in anticipation of future detailed examination. The condition of the science canister shell noted during this brief examination is presented here. The canister interior components were packaged and stored without imaging due to time constraints.
On the uniqueness of the constrained space orbital variation (CSOV) technique

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.

1986-01-01

Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.
Can magneto-plasmonic nanohybrids efficiently combine photothermia with magnetic hyperthermia?

NASA Astrophysics Data System (ADS)

Espinosa, Ana; Bugnet, Mathieu; Radtke, Guillaume; Neveu, Sophie; Botton, Gianluigi A.; Wilhelm, Claire; Abou-Hassan, Ali

2015-11-01

Multifunctional hybrid-design nanomaterials appear to be a promising route to meet the current therapeutics needs required for efficient cancer treatment. Herein, two efficient heat nano-generators were combined into a multifunctional single nanohybrid (a multi-core iron oxide nanoparticle optimized for magnetic hyperthermia, and a gold branched shell with tunable plasmonic properties in the NIR region, for photothermal therapy) which impressively enhanced heat generation, in suspension or in vivo in tumours, opening up exciting new therapeutic perspectives.Multifunctional hybrid-design nanomaterials appear to be a promising route to meet the current therapeutics needs required for efficient cancer treatment. Herein, two efficient heat nano-generators were combined into a multifunctional single nanohybrid (a multi-core iron oxide nanoparticle optimized for magnetic hyperthermia, and a gold branched shell with tunable plasmonic properties in the NIR region, for photothermal therapy) which impressively enhanced heat generation, in suspension or in vivo in tumours, opening up exciting new therapeutic perspectives. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06168g
3D Hydrodynamic Simulation of Classical Novae Explosions

NASA Astrophysics Data System (ADS)

Kendrick, Coleman J.

2015-01-01

This project investigates the formation and lifecycle of classical novae and determines how parameters such as: white dwarf mass, star mass and separation affect the evolution of the rotating binary system. These parameters affect the accretion rate, frequency of the nova explosions and light curves. Each particle in the simulation represents a volume of hydrogen gas and are initialized randomly in the outer shell of the companion star. The forces on each particle include: gravity, centrifugal, coriolis, friction, and Langevin. The friction and Langevin forces are used to model the viscosity and internal pressure of the gas. A velocity Verlet method with a one second time step is used to compute velocities and positions of the particles. A new particle recycling method was developed which was critical for computing an accurate and stable accretion rate and keeping the particle count reasonable. I used C++ and OpenCL to create my simulations and ran them on two Nvidia GTX580s. My simulations used up to 1 million particles and required up to 10 hours to complete. My simulation results for novae U Scorpii and DD Circinus are consistent with professional hydrodynamic simulations and observed experimental data (light curves and outburst frequencies). When the white dwarf mass is increased, the time between explosions decreases dramatically. My model was used to make the first prediction for the next outburst of nova DD Circinus. My simulations also show that the companion star blocks the expanding gas shell leading to an asymmetrical expanding shell.
Intracellular pH Recovery Rates of Hemocytes from Estuarine and Open Ocean Bivalve Species Following In vitro Acid Challenge

NASA Astrophysics Data System (ADS)

Croxton, A.; Wikfors, G.

2013-12-01

Decreasing pH in estuarine systems is a growing concern for researchers studying mollusk species. Debates continue on whether estuarine bivalve species are more or less vulnerable to ocean acidification than marine species because estuaries can present multiple environmental stressors. The aim of this study is to understand the homeostatic mechanisms of bivalve hemocytes following exposure to extracellular acid treatment. Previous measurements using fluorescent SNARF probes and flow-cytometry have determined the intracellular pH of hemocytes from several bivalve species (eastern oyster, bay scallop, northern quahog, soft-shell clam, and blue mussel) to range between 7.0-7.4. In the present study of four bivalve species, recovery rate profiles were determined for intracellular hemocyte pH following addition of acid to hemolymph in vitro. These profiles indicate that soft-shell clams and bay scallops maintained homeostasis with very little change in intracellular pH. In contrast, an initial drop in intracellular pH in northern quahogs was followed by a steady recovery of intracellular pH. Contrasting results between species appear to be unrelated to mineral shell composition (aragonite vs. calcite) or habitat location (infaunal vs. epifaunal). The next phase of this study will be to determine if offshore species (surfclams and sea scallops) will have similar responses. Results from these studies will provide a better understanding of the physiological responses of estuarine and marine species exposed to acidified environments.
Abnormal elastic modulus behavior in a crystalline-amorphous core-shell nanowire system.

PubMed

Lee, Jeong Hwan; Choi, Su Ji; Kwon, Ji Hwan; Van Lam, Do; Lee, Seung Mo; Kim, An Soon; Baik, Hion Suck; Ahn, Sang Jung; Hong, Seong Gu; Yun, Yong Ju; Kim, Young Heon

2018-06-13

We investigated the elastic modulus behavior of crystalline InAs/amorphous Al2O3 core-shell heterostructured nanowires with shell thicknesses varying between 10 and 90 nm by conducting in situ tensile tests inside a transmission electron microscope (TEM). Counterintuitively, the elastic modulus behaviors of InAs/Al2O3 core-shell nanowires differ greatly from those of bulk-scale composite materials, free from size effects. According to our results, the elastic modulus of InAs/Al2O3 core-shell nanowires increases, peaking at a shell thickness of 40 nm, and then decreases in the range of 50-90 nm. This abnormal behavior is attributed to the continuous decrease in the elastic modulus of the Al2O3 shell as the thickness increases, which is caused by changes in the atomic/electronic structure during the atomic layer deposition process and the relaxation of residual stress/strain in the shell transferred from the interfacial mismatch between the core and shell materials. A novel method for estimating the elastic modulus of the shell in a heterostructured core-shell system was suggested by considering these two effects, and the predictions from the suggested method coincided well with the experimental results. We also found that the former and latter effects account for 89% and 11% of the change in the elastic modulus of the shell. This study provides new insight by showing that the size dependency, which is caused by the inhomogeneity of the atomic/electronic structure and the residual stress/strain, must be considered to evaluate the mechanical properties of heterostructured nanowires.
The design and synthesis of heterostructured quantum dots with dual emission in the visible and infrared

DOE PAGES

Lin, Qianglu; Makarov, Nikolay S.; Koh, Weon-kyu; ...

2014-11-26

The unique optical properties exhibited by visible emitting core/shell quantum dots with especially thick shells are the focus of widespread study, but have yet to be realized in infrared (IR) -active nanostructures. We apply an effective-mass model to identify PbSe/CdSe core/shell quantum dots as a promising system for achieving this goal. We then synthesize colloidal PbSe/CdSe quantum dots with shell thicknesses of up to 4 nm that exhibit unusually slow hole intra-band relaxation from shell to core states, as evidenced by the emergence of dual emission, i.e., IR photoluminescence from the PbSe core observed simultaneously with visible emission from themore » CdSe shell. In addition to the large shell thickness, the development of slowed intraband relaxation is facilitated by the existence of a sharp core-shell interface without discernible alloying. Growth of thick shells without interfacial alloying or incidental formation of homogenous CdSe nanocrystals was accomplished using insights attained via a systematic study of the dynamics of the cation-exchange synthesis of both PbSe/CdSe as well as the related system PbS/CdS. Finally, we show that the efficiency of the visible photoluminescence can be greatly enhanced by inorganic passivation.« less
The gastropod shell has been co-opted to kill parasitic nematodes.

PubMed

Rae, R

2017-07-06

Exoskeletons have evolved 18 times independently over 550 MYA and are essential for the success of the Gastropoda. The gastropod shell shows a vast array of different sizes, shapes and structures, and is made of conchiolin and calcium carbonate, which provides protection from predators and extreme environmental conditions. Here, I report that the gastropod shell has another function and has been co-opted as a defense system to encase and kill parasitic nematodes. Upon infection, cells on the inner layer of the shell adhere to the nematode cuticle, swarm over its body and fuse it to the inside of the shell. Shells of wild Cepaea nemoralis, C. hortensis and Cornu aspersum from around the U.K. are heavily infected with several nematode species including Caenorhabditis elegans. By examining conchology collections I show that nematodes are permanently fixed in shells for hundreds of years and that nematode encapsulation is a pleisomorphic trait, prevalent in both the achatinoid and non-achatinoid clades of the Stylommatophora (and slugs and shelled slugs), which diverged 90-130 MYA. Taken together, these results show that the shell also evolved to kill parasitic nematodes and this is the only example of an exoskeleton that has been co-opted as an immune system.

In-Flight Aeroelastic Stability of the Thermal Protection System on the NASA HIAD, Part I: Linear Theory

NASA Technical Reports Server (NTRS)

Goldman, Benjamin D.; Dowell, Earl H.; Scott, Robert C.

2014-01-01

Conical shell theory and piston theory aerodynamics are used to study the aeroelastic stability of the thermal protection system (TPS) on the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). Structural models of the TPS consist of single or multiple orthotropic conical shell systems resting on several circumferential linear elastic supports. The shells in each model may have pinned (simply-supported) or elastically-supported edges. The Lagrangian is formulated in terms of the generalized coordinates for all displacements and the Rayleigh-Ritz method is used to derive the equations of motion. The natural modes of vibration and aeroelastic stability boundaries are found by calculating the eigenvalues and eigenvectors of a large coefficient matrix. When the in-flight configuration of the TPS is approximated as a single shell without elastic supports, asymmetric flutter in many circumferential waves is observed. When the elastic supports are included, the shell flutters symmetrically in zero circumferential waves. Structural damping is found to be important in this case. Aeroelastic models that consider the individual TPS layers as separate shells tend to flutter asymmetrically at high dynamic pressures relative to the single shell models. Several parameter studies also examine the effects of tension, orthotropicity, and elastic support stiffness.
Maintaining high moisture content of macadamia nuts-in-shell during storage induces brown centres in raw kernels.

PubMed

Walton, David A; Randall, Bruce W; Le Lagadec, Marie D; Wallace, Helen M

2013-09-01

Kernel brown centres in macadamia are a defect causing internal discolouration of kernels. This study investigates the effect on the incidence of brown centres in raw kernel after maintaining high moisture content in macadamia nuts-in-shell stored at temperatures of 30°C, 35°C, 40°C and 45°C. Brown centres of raw kernel increased with nuts-in-shell storage time and temperature when high moisture content was maintained by sealing in polyethylene bags. Almost all kernels developed the defect when kept at high moisture content for 5 days at 45°C, and 44% developed brown centres after only 2 days of storage at high moisture content at 45°C. This contrasted with only 0.76% when stored for 2 days at 45°C but allowed to dry in open-mesh bags. At storage temperatures below 45°C, there were fewer brown centres, but there were still significant differences between those stored at high moisture content and those allowed to dry (P < 0.05). Maintenance of high moisture content during macadamia nuts-in-shell storage increases the incidence of brown centres in raw kernels and the defect increases with time and temperature. On-farm nuts-in-shell drying and storage practices should rapidly remove moisture to reduce losses. Ideally, nuts-in-shell should not be stored at high moisture content on-farm at temperatures over 30°C. © 2013 Society of Chemical Industry.
An Early Instance of Upper Palaeolithic Personal Ornamentation from China: The Freshwater Shell Bead from Shuidonggou 2.

PubMed

Wei, Yi; d'Errico, Francesco; Vanhaeren, Marian; Li, Feng; Gao, Xing

2016-01-01

We report the discovery and present a detailed analysis of a freshwater bivalve from Shuidonggou Locality 2, layer CL3. This layer is located c. 40 cm below layer CL2, which has yielded numerous ostrich eggshell beads. The shell is identified as the valve of a Corbicula fluminea. Data on the occurrence of this species in the Shuidonggou region during Marine Isotope Stage 3 and taphonomic analysis, conducted in the framework of this study, of a modern biocoenosis and thanatocoenosis suggest that the archeological specimen was collected at one of the numerous fossil or sub-fossil outcrops where valves of this species were available at the time of occupation of level CL3. Experimental grinding and microscopic analysis of modern shells of the same species indicate that the Shuidonggou shell was most probably ground on coarse sandstone to open a hole on its umbo, attach a thread, and use the valve as a personal ornament. Experimental engraving of freshwater shells and microscopic analysis identify an incision crossing the archaeological valve outer surface as possible deliberate engraving. Reappraisal of the site chronology in the light of available radiocarbon evidence suggests an age of at least 34-33 cal kyr BP for layer CL3. Such estimate makes the C. fluminea recovered from CL3 one of the earliest instances of personal ornamentation and the earliest example of a shell bead from China.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaganathen, Y.; Betan, R. M. Id; Michel, N.

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In thismore » study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the psdf-shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤ A ≲ 12 at the p-sd-shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ 2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon- 4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A = 9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. In conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the psd region of the nuclear chart.« less
A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ3 state and a closed-shell molecule

NASA Astrophysics Data System (ADS)

Fawzy, Wafaa M.

2010-10-01

A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of electron-spin-electron-spin and electron-spin rotation couplings are considered. The code does not take account of effects of large-amplitude internal rotation of the diatomic radical within the complex. It is assumed that the complex has a well defined equilibrium geometry so that effects of large amplitude motion are negligible. Therefore, the computer code is suitable for a near-rigid rotor. Numerical diagonalization of the matrix provides the eigenvalues and the eigenfunctions that are necessary for calculating energy levels, frequencies, relative intensities of infrared or microwave transitions, and expectation values of the quantum numbers within the complex. Goodness of all the quantum numbers, with exception of J and parity, depends on relative sizes of the product of the rotational constants and quantum numbers (i.e. BJ, CJ, and AK), electron-spin-electron-spin, and electron-spin rotation couplings, as well as the geometry of the complex. Therefore, expectation values of the quantum numbers are calculated in the eigenfunctions basis of the complex. The computational time for the least squares fits has been significantly reduced by using the Hellman-Feynman theory for calculating the derivatives. The computer code is useful for analysis of high resolution infrared and microwave spectra of a planar near-rigid weakly-bonded open-shell complex that contains a diatomic fragment in a Σ3 electronic state and a closed-shell molecule. The computer program was successfully applied to analysis and fitting the observed high resolution infrared spectra of the O 2sbnd HF/O 2sbnd DF and O 2sbnd N 2O complexes. Test input file for simulation and fitting the high resolution infrared spectrum of the O 2sbnd DF complex is provided. Program summaryProgram title: TSIG_COMP Catalogue identifier: AEGM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 030 No. of bytes in distributed program, including test data, etc.: 51 663 Distribution format: tar.gz Programming language: Fortran 90, free format Computer: SGI Origin 3400, workstations and PCs Operating system: Linux, UNIX and Windows (see Restrictions below) RAM: Case dependent Classification: 16.2 Nature of problem: TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a Σ3 state and a closed-shell partner, where the electron-spin-electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab initio methods are incapable of taking these effects into account to provide accurate predictions for the ro-vibrational energy levels of the complexes of interest. In the TSIG_COMP program, the problem is solved by using the proper effective Hamiltonian and molecular basis set. Solution method: The program uses a Hamiltonian operator that takes into account vibration, end-over-end rotation, electron-spin-electron-spin and electron-spin rotation interactions as well as the various centrifugal distortion terms. The Hamiltonian operator and the molecular basis set are used to set up the Hamiltonian matrix in the inertial axis system of the complex of interest. Diagonalization of the Hamiltonian matrix provides the eigenvalues and the eigenfunctions for the bound ro-vibrational states. These eigenvalues and eigenfunctions are used to calculate frequencies and relative intensities of the allowed infrared or microwave transitions as well as expectation values of all the quantum numbers and parities of states involved in the transitions. The program employs the method of least squares fits to fit the observed frequencies to the calculated frequencies to provide the molecular parameters that determine the geometry of the complex of interest. Restrictions: The number of transitions and parameters included in the fits is limited to 80 parameters and 200 transitions. However, these numbers can be increased by adjusting dimensions of the arrays (not recommended). Running the program under MS windows is recommended for simulations of any number of transitions and for fitting a relatively small number of parameters and transitions (maximum 15 parameters and 82 transitions), for fitting larger number of parameters run time error may occur. Because spectra of weakly bonded complexes are recorded at low temperatures, in most of cases fittings can be performed under MS windows. Running time: Problem-dependent. The provided test input for Linux fits 82 transitions and 21 parameters, the actual run time is 62 minutes. The provided test input file for MS windows fits 82 transitions and 15 parameters; the actual runtime is 5 minutes.
Millisecond timing on PCs and Macs.

PubMed

MacInnes, W J; Taylor, T L

2001-05-01

A real-time, object-oriented solution for displaying stimuli on Windows 95/98, MacOS and Linux platforms is presented. The program, written in C++, utilizes a special-purpose window class (GLWindow), OpenGL, and 32-bit graphics acceleration; it avoids display timing uncertainty by substituting the new window class for the default window code for each system. We report the outcome of tests for real-time capability across PC and Mac platforms running a variety of operating systems. The test program, which can be used as a shell for programming real-time experiments and testing specific processors, is available at http://www.cs.dal.ca/~macinnwj. We propose to provide researchers with a sense of the usefulness of our program, highlight the ability of many multitasking environments to achieve real time, as well as caution users about systems that may not achieve real time, even under optimal conditions.
Yang-Mills gauge conditions from Witten's open string field theory

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

Feng Haidong; Siegel, Warren

2007-02-15

We construct the Zinn-Justin-Batalin-Vilkovisky action for tachyons and gauge bosons from Witten's 3-string vertex of the bosonic open string without gauge fixing. Through canonical transformations, we find the off-shell, local, gauge-covariant action up to 3-point terms, satisfying the usual field theory gauge transformations. Perturbatively, it can be extended to higher-point terms. It also gives a new gauge condition in field theory which corresponds to the Feynman-Siegel gauge on the world-sheet.
Guide to the Salvage of Temperature-Abused Food Products in Military Commissaries

DTIC Science & Technology

1988-04-01

hard types 4. Lard s. Margarine 6. Buttermilk SAFE-3 7. Cream cheese 8. Dips, sour cream base 9. Eggs in shell " 10. Sour cream " 11. Yogurt ...2, 3). 4. Meat Food Type 4.1 Frozen 1. Pot pies MEL’r 2. Meat, cured/salted RISK-2 3. Poultry, cured/salted 4. Sausages, not fermented .. 5...34refrigerate after opening’’) .. 4. Ham, country cured, unsliced 5. Luncheon meats, sliced ("refrigerate after opening") .. 6. Pepperoni, fermented
Laying performance and egg quality of blue-shelled layers as affected by different housing systems.

PubMed

Wang, X L; Zheng, J X; Ning, Z H; Qu, L J; Xu, G Y; Yang, N

2009-07-01

Blue-shelled eggs are gaining popularity as the consumption demand diversifies in some countries. This study was carried out to investigate the laying performance and egg quality of the blue-shelled egg layers as well as the effects of different housing systems on egg production and quality traits. One thousand pullets from Dongxiang blue-shelled layers were divided into 2 even groups and kept in different housing systems (outdoor vs. cage). Daily laying performance was recorded from 20 to 60 wk of age. External and internal egg quality traits were examined at 26, 34, 42, and 50 wk. Yolk cholesterol concentration and whole egg cholesterol content were measured at 40 wk of age. Average laying rate from 20 to 60 wk for the cage (54.7%) was significantly higher than that of outdoor layers (39.3%). Among all of the egg quality traits, only eggshell color was affected by housing system. Interaction between housing system and layer age was found in egg weight, eggshell color, eggshell ratio, yolk color, and yolk weight. Meanwhile, cholesterol concentration in yolk was 8.64 +/- 0.40 mg/g in the outdoor eggs, which was significantly lower than that of eggs from the cage birds (10.32 +/- 0.48 mg/g; P < 0.05). Whole egg cholesterol content in the outdoor eggs (125.23 +/- 6.32 mg/egg) was also significantly lower than that of eggs from the caged layers (158.01 +/- 8.62 mg/egg). The results demonstrated that blue-shelled layers have lower productivity in the outdoor system than in the cage system. Blue-shelled layers have lower egg weight, larger yolk proportion, and lower cholesterol content compared with commercial layers. In a proper marketing system, lower productivity could be balanced by a higher price for the better quality of blue-shelled eggs.
PRay - A graphical user interface for interactive visualization and modification of rayinvr models

NASA Astrophysics Data System (ADS)

Fromm, T.

2016-01-01

PRay is a graphical user interface for interactive displaying and editing of velocity models for seismic refraction. It is optimized for editing rayinvr models but can also be used as a dynamic viewer for ray tracing results from other software. The main features are the graphical editing of nodes and fast adjusting of the display (stations and phases). It can be extended by user-defined shell scripts and links to phase picking software. PRay is open source software written in the scripting language Perl, runs on Unix-like operating systems including Mac OS X and provides a version controlled source code repository for community development (https://sourceforge.net/projects/pray-plot-rayinvr/).
Exchange and Inelastic OH(+) + H Collisions on the Doublet and Quartet Electronic States.

PubMed

Bulut, Niyazi; Lique, François; Roncero, Octavio

2015-12-17

The exchange and inelastic state-to-state cross sections for the OH(+) + H collisions are computed from wave packet calculations using the doublet and quartet ground electronic potential energy surface (PES) correlating to the open shell reactants, for collision energies in the range of 1 meV to 0.7 eV. The doublet PES presents a deep insertion well, of ≈6 eV, but the exchange reaction has a rather low probability, showing that the mechanism is not statistical. This well is also responsible of a rather high rotational energy transfer, which makes the rigid-rotor approach overestimate the cross section for low Δj transitions and for high collisonal energies. The quartet PES, with a much shallower well, also presents a low exchange reaction cross section, but the inelastic state-to-state cross sections are very well reproduced by rigid-rotor calculations. When the electronic partition is used to obtain the total state-to-state cross section, the contribution of the doublet state becomes small, and the resulting total cross sections become close to those obtained for the quartet state. Thus, the total (quartet and doublet) cross sections for this open shell system can be reproduced rather satisfactorily by those obtained with the rigid-rotor approximation on the quartet state. Finally, we compare the new OH(+)-H cross sections with OH(+)-He ones recently computed. We found significant differences, especially for transitions with large Δj showing that specific OH(+)-H calculations had to be performed to accurately analyze the OH(+) emission from interstellar molecular clouds.
Scattering theory derivation of a 3D acoustic cloaking shell.

PubMed

Cummer, Steven A; Popa, Bogdan-Ioan; Schurig, David; Smith, David R; Pendry, John; Rahm, Marco; Starr, Anthony

2008-01-18

Through acoustic scattering theory we derive the mass density and bulk modulus of a spherical shell that can eliminate scattering from an arbitrary object in the interior of the shell--in other words, a 3D acoustic cloaking shell. Calculations confirm that the pressure and velocity fields are smoothly bent and excluded from the central region as for previously reported electromagnetic cloaking shells. The shell requires an anisotropic mass density with principal axes in the spherical coordinate directions and a radially dependent bulk modulus. The existence of this 3D cloaking shell indicates that such reflectionless solutions may also exist for other wave systems that are not isomorphic with electromagnetics.
Development of a New Ferrous Aluminosilicate Refractory Material for Investment Casting of Aluminum Alloys

NASA Astrophysics Data System (ADS)

Yuan, Chen; Jones, Sam; Blackburn, Stuart

2012-12-01

Investment casting is a time-consuming, labour intensive process, which produces complex, high value-added components for a variety of specialised industries. Current environmental and economic pressures have resulted in a need for the industry to improve current casting quality, reduce manufacturing costs and explore new markets for the process. Alumino-silicate based refractories are commonly used as both filler and stucco materials for ceramic shell production. A new ceramic material, norite, is now being produced based on ferrous aluminosilicate chemistry, having many potential advantages when used for the production of shell molds for casting aluminum alloy. This paper details the results of a direct comparison made between the properties of a ceramic shell system produced with norite refractories and a typical standard refractory shell system commonly used in casting industry. A range of mechanical and physical properties of the systems was measured, and a full-scale industrial casting trial was also carried out. The unique properties of the norite shell system make it a promising alternative for casting aluminum based alloys in the investment foundry.
Wrinkling crystallography on spherical surfaces

PubMed Central

Brojan, Miha; Terwagne, Denis; Lagrange, Romain; Reis, Pedro M.

2015-01-01

We present the results of an experimental investigation on the crystallography of the dimpled patterns obtained through wrinkling of a curved elastic system. Our macroscopic samples comprise a thin hemispherical shell bound to an equally curved compliant substrate. Under compression, a crystalline pattern of dimples self-organizes on the surface of the shell. Stresses are relaxed by both out-of-surface buckling and the emergence of defects in the quasi-hexagonal pattern. Three-dimensional scanning is used to digitize the topography. Regarding the dimples as point-like packing units produces spherical Voronoi tessellations with cells that are polydisperse and distorted, away from their regular shapes. We analyze the structure of crystalline defects, as a function of system size. Disclinations are observed and, above a threshold value, dislocations proliferate rapidly with system size. Our samples exhibit striking similarities with other curved crystals of charged particles and colloids. Differences are also found and attributed to the far-from-equilibrium nature of our patterns due to the random and initially frozen material imperfections which act as nucleation points, the presence of a physical boundary which represents an additional source of stress, and the inability of dimples to rearrange during crystallization. Even if we do not have access to the exact form of the interdimple interaction, our experiments suggest a broader generality of previous results of curved crystallography and their robustness on the details of the interaction potential. Furthermore, our findings open the door to future studies on curved crystals far from equilibrium. PMID:25535355
Omega-3 chicken egg detection system using a mobile-based image processing segmentation method

NASA Astrophysics Data System (ADS)

Nurhayati, Oky Dwi; Kurniawan Teguh, M.; Cintya Amalia, P.

2017-02-01

An Omega-3 chicken egg is a chicken egg produced through food engineering technology. It is produced by hen fed with high omega-3 fatty acids. So, it has fifteen times nutrient content of omega-3 higher than Leghorn's. Visually, its shell has the same shape and colour as Leghorn's. Each egg can be distinguished by breaking the egg's shell and testing the egg yolk's nutrient content in a laboratory. But, those methods were proven not effective and efficient. Observing this problem, the purpose of this research is to make an application to detect the type of omega-3 chicken egg by using a mobile-based computer vision. This application was built in OpenCV computer vision library to support Android Operating System. This experiment required some chicken egg images taken using an egg candling box. We used 60 omega-3 chicken and Leghorn eggs as samples. Then, using an Android smartphone, image acquisition of the egg was obtained. After that, we applied several steps using image processing methods such as Grab Cut, convert RGB image to eight bit grayscale, median filter, P-Tile segmentation, and morphology technique in this research. The next steps were feature extraction which was used to extract feature values via mean, variance, skewness, and kurtosis from each image. Finally, using digital image measurement, some chicken egg images were classified. The result showed that omega-3 chicken egg and Leghorn egg had different values. This system is able to provide accurate reading around of 91%.
Structure and properties of silk from the African wild silkmoth Gonometa postica reared indoors.

PubMed

Teshome, Addis; Raina, S K; Vollrath, Fritz

2014-03-07

African wild silkmoth, Gonometa postica Walker (Lepidoptera: Lasiocampidae), were reared indoors in order to examine the influence of rearing conditions on the structure and properties of silk cocoon shells and degummed fibers by using a scanning electron microscope, an Instron tensile tester, and a thermogravimetric analyzer. The cocoons reared indoors showed inferior quality in weight, length, width, and cocoon shell ratio compared to cocoons reared outdoors. There were no differences in cocoon shell and fiber surfaces and cross sectional structures. Cocoon shells were covered with calcium oxalate crystals with few visible fibers on their surface. Degummed fibers were smooth with minimum unfractured surfaces and globular to triangular cross sections. Indoor-reared cocoon shells had a significantly higher breaking strain, while the breaking stress was higher for cocoons reared outdoors. Fibers from indoor cocoons had a significantly higher breaking stress while outdoor fibers had higher breaking strain. Thermogravimetric analysis curves showed two main thermal reactions revealing the dehydration of water molecules and ir-reversible decomposition of the crystallites in both cocoons and fibers reared indoors and outdoors. Cocoon shells underwent additional peaks of decomposition with increased temperature. The total weight loss was higher for cocoon shells and degummed fibers from indoors. Rearing conditions (temperature and relative humidity), feeding method used, changes in total life span, days to molting, and spinning might have influenced the variation in the properties observed.The ecological and commercial significances of indoor rearing of G. posticaare discussed. This is an open access paper. We use the Creative Commons Attribution 3.0 license that permits unrestricted use, provided that the paper is properly attributed.
Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields

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

Ganesh, P.; Kent, P. R. C.; Mochalin, V.

We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbonnanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of themore » nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbonnanostructure appears, with a shell-shell spacing of about ~3.4 Å for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large (~29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.« less
Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage

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

Kent, Paul R

We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbon nanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core ofmore » the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbon nanostructure appears, with a shell-shell spacing of about {approx}3.4 {angstrom} for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large ({approx}29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.« less
Functional analysis of a tyrosinase gene involved in early larval shell biogenesis in Crassostrea angulata and its response to ocean acidification.

PubMed

Yang, Bingye; Pu, Fei; Li, Lingling; You, Weiwei; Ke, Caihuan; Feng, Danqing

2017-04-01

The formation of the primary shell is a vital process in marine bivalves. Ocean acidification largely influences shell formation. It has been reported that enzymes involved in phenol oxidation, such as tyrosinase and phenoloxidases, participate in the formation of the periostracum. In the present study, we cloned a tyrosinase gene from Crassostrea angulata named Ca-tyrA1, and its potential function in early larval shell biogenesis was investigated. The Ca-tyrA1 gene has a full-length cDNA of 2430bp in size, with an open reading frame of 1896bp in size, which encodes a 631-amino acid protein that includes a 24-amino acid putative signal peptide. Quantitative reverse transcription-polymerase chain reaction (qRT-PCR) analysis revealed that Ca-tyrA1 transcription mainly occurs at the trochophore stage, and the Ca-tyrA1 mRNA levels in the 3000ppm treatment group were significantly upregulated in the early D-veliger larvae. WMISH and electron scanning microscopy analyses showed that the expression of Ca-tyrA1 occurs at the gastrula stage, thereby sustaining the early D-veliger larvae, and the shape of its signal is saddle-like, similar to that observed under an electron scanning microscope. Furthermore, the RNA interference has shown that the treatment group has a higher deformity rate than that of the control, thereby indicating that Ca-tyrA1 participates in the biogenesis of the primary shell. In conclusion, and our results indicate that Ca-tyrA1 plays a vital role in the formation of the larval shell and participates in the response to larval shell damages in Crassostrea angulata that were induced by ocean acidification. Copyright © 2017 Elsevier Inc. All rights reserved.
Long term stability of nanowire nanoelectronics in physiological environments.

PubMed

Zhou, Wei; Dai, Xiaochuan; Fu, Tian-Ming; Xie, Chong; Liu, Jia; Lieber, Charles M

2014-03-12

Nanowire nanoelectronic devices have been exploited as highly sensitive subcellular resolution detectors for recording extracellular and intracellular signals from cells, as well as from natural and engineered/cyborg tissues, and in this capacity open many opportunities for fundamental biological research and biomedical applications. Here we demonstrate the capability to take full advantage of the attractive capabilities of nanowire nanoelectronic devices for long term physiological studies by passivating the nanowire elements with ultrathin metal oxide shells. Studies of Si and Si/aluminum oxide (Al2O3) core/shell nanowires in physiological solutions at 37 °C demonstrate long-term stability extending for at least 100 days in samples coated with 10 nm thick Al2O3 shells. In addition, investigations of nanowires configured as field-effect transistors (FETs) demonstrate that the Si/Al2O3 core/shell nanowire FETs exhibit good device performance for at least 4 months in physiological model solutions at 37 °C. The generality of this approach was also tested with in studies of Ge/Si and InAs nanowires, where Ge/Si/Al2O3 and InAs/Al2O3 core/shell materials exhibited stability for at least 100 days in physiological model solutions at 37 °C. In addition, investigations of hafnium oxide-Al2O3 nanolaminated shells indicate the potential to extend nanowire stability well beyond 1 year time scale in vivo. These studies demonstrate that straightforward core/shell nanowire nanoelectronic devices can exhibit the long term stability needed for a range of chronic in vivo studies in animals as well as powerful biomedical implants that could improve monitoring and treatment of disease.

Long Term Stability of Nanowire Nanoelectronics in Physiological Environments

PubMed Central

2015-01-01

Nanowire nanoelectronic devices have been exploited as highly sensitive subcellular resolution detectors for recording extracellular and intracellular signals from cells, as well as from natural and engineered/cyborg tissues, and in this capacity open many opportunities for fundamental biological research and biomedical applications. Here we demonstrate the capability to take full advantage of the attractive capabilities of nanowire nanoelectronic devices for long term physiological studies by passivating the nanowire elements with ultrathin metal oxide shells. Studies of Si and Si/aluminum oxide (Al2O3) core/shell nanowires in physiological solutions at 37 °C demonstrate long-term stability extending for at least 100 days in samples coated with 10 nm thick Al2O3 shells. In addition, investigations of nanowires configured as field-effect transistors (FETs) demonstrate that the Si/Al2O3 core/shell nanowire FETs exhibit good device performance for at least 4 months in physiological model solutions at 37 °C. The generality of this approach was also tested with in studies of Ge/Si and InAs nanowires, where Ge/Si/Al2O3 and InAs/Al2O3 core/shell materials exhibited stability for at least 100 days in physiological model solutions at 37 °C. In addition, investigations of hafnium oxide-Al2O3 nanolaminated shells indicate the potential to extend nanowire stability well beyond 1 year time scale in vivo. These studies demonstrate that straightforward core/shell nanowire nanoelectronic devices can exhibit the long term stability needed for a range of chronic in vivo studies in animals as well as powerful biomedical implants that could improve monitoring and treatment of disease. PMID:24479700
Photoelastic investigations of stress concentration in perforated cylindrical shells with internal pressure

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

Dranchenko, B.N.; Portnov, B.B.; Seleznev, A.V.

1994-06-01

Cylindrical shells with regular perforation are widely used in power generating equipment and in particular in collectors 1 of the circuit of steam generators of power generating installations with water-water reactors (WWPR) The state of stress of collectors is determined by a broad spectrum of technological and operational loads, it is therefore difficult to analyze it theoretically. The aim of the present work is the experimental investigation of stresses in the cylindrical shells of collectors subjected to internal pressure, the generalization and systematization of empirical data in the form of engineering formulas and nomographs. The investigations were carried out withmore » photoelastic three-dimensional models with the use of {open_quotes}freezing{close_quotes}. The basic characteristics of the state of stress of perforated shells (in particular those used in calculations of the strength and life of collectors) are the values of the stress intensity factor K and of the stress intensification factor {gamma}{sub {bar {sigma}}}{sub me} of the mean integral stress level in the neck between neighboring holes. The presented data make it possible to establish quantitatively the regularities of change of K and {gamma}{sub {bar {sigma}}}{sub me} in dependence on the geometry of the perforated shells. These data were systematized according to a special program of multifactor regression analysis. It follows from the presented formulas and nomographs in particular that in the ranges of the geometry of the perforated shells K may change from 2.5 to 4.0, and {gamma}{sub {bar {sigma}}}{sub me} from 1.1 to 2.3. Therefore varied geometric parameters have a substantial effect on the load intensity of perforated shells, and that once again confirms how topical it is to obtain new experimental data, to generalize and systematize them.« less
Multiscale structure and damage tolerance of coconut shells.

PubMed

Gludovatz, B; Walsh, F; Zimmermann, E A; Naleway, S E; Ritchie, R O; Kruzic, J J

2017-12-01

We investigated the endocarp of the fruit of Cocos nucifera (i.e., the inner coconut shell), examining the structure across multiple length scales through advanced characterization techniques and in situ testing of mechanical properties. Like many biological materials, the coconut shell possesses a hierarchical structure with distinct features at different length scales that depend on orientation and age. Aged coconut was found to have a significantly stronger (ultimate tensile strength, UTS = 48.5MPa), stiffer (Young's modulus, E = 1.92GPa), and tougher (fracture resistance (R-curve) peak of K J = 3.2MPa m 1/2 ) endocarp than the younger fruit for loading in the latitudinal orientation. While the mechanical properties of coconut shell were observed to improve with age, they also become more anisotropic: the young coconut shell had the same strength (17MPa) and modulus (0.64GPa) values and similar R-curves for both longitudinal and latitudinal loading configurations, whereas the old coconut had 82% higher strength for loading in the latitudinal orientation, and >50% higher crack growth toughness for cracking on the latitudinal plane. Structural aspects affecting the mechanical properties across multiple length scales with aging were identified as improved load transfer to the cellulose crystalline nanostructure (identified by synchrotron x-ray diffraction) and sclerification of the endocarp, the latter of which included closing of the cell lumens and lignification of the cell walls. The structural changes gave a denser and mechanically superior micro and nanostructure to the old coconut shell. Additionally, the development of anisotropy was attributed to the formation of an anisotropic open channel structure throughout the shell of the old coconut that affected both crack initiation during uniaxial tensile tests and the toughening mechanisms of crack trapping and deflection during crack propagation. Copyright © 2017 Elsevier Ltd. All rights reserved.
Hen genetic strain and extended cold storage influence on physical egg quality from cage-free aviary housing system.

PubMed

Jones, D R; Karcher, D M; Regmi, P; Robison, C O; Gast, R K

2018-04-02

In the United States, there is an increase in need for cage-free eggs in retail and food manufacturing sectors. Understanding the impact of cage-free systems and the corresponding management on egg quality is pertinent as the U.S. industry adapts existing housing and builds new cage-free housing structures. A study was conducted comparing 2 brown shell and 2 white shell hen strains housed in a cage-free aviary system. Each set of eggs were placed in cold storage and assessed at 0, 2, 4, 8, and 12 wk. Eggs were collected at 21, 31, 42, and 60 wk of hen age. A full profile of physical quality measurements was conducted on up to 18 intact eggs for each hen strain/egg storage/hen age combination. Egg weight increased approximately 10 g for brown shell and 14 g for white shell eggs as hens aged. Many of the properties monitored were significantly impacted by all 3 main effects (hen strain, egg storage, and hen age) resulting in 3-way interactions. A brown and a white shell strain had stronger shells (44 N; P < 0.0001) than the remaining brown and white shell strains (42 N and 39 N, respectively). The current study also determined volume of shell, total length, maximum width, and percent length at maximum width to more accurately indicate egg shape than shape index. One brown shell strain produced eggs with the most consistent shape characteristics over the hen ages monitored. White shell eggs from the cage-free aviary housing produced the highest whole-egg total solids between 31 to 60 wk of hen age, whereas brown shell eggs resulted in the most consistent level of whole-egg total solids (22-23.5%). The brown and white shell strains in the current study produce cage-free aviary eggs with distinctive physical quality attributes. The outcomes from this study can be utilized by the U.S. egg industry in planning management strategies and market placement of cage-free eggs.
High throughput chemical munitions treatment system

DOEpatents

Haroldsen, Brent L [Manteca, CA; Stofleth, Jerome H [Albuquerque, NM; Didlake, Jr., John E.; Wu, Benjamin C-P [San Ramon, CA

2011-11-01

A new High-Throughput Explosive Destruction System is disclosed. The new system is comprised of two side-by-side detonation containment vessels each comprising first and second halves that feed into a single agent treatment vessel. Both detonation containment vessels further comprise a surrounding ventilation facility. Moreover, the detonation containment vessels are designed to separate into two half-shells, wherein one shell can be moved axially away from the fixed, second half for ease of access and loading. The vessels are closed by means of a surrounding, clam-shell type locking seal mechanisms.
Applying a Qualitative Modeling Shell to Process Diagnosis: The Caster System. ONR Technical Report #16.

ERIC Educational Resources Information Center

Thompson, Timothy F.; Clancey, William J.

This report describes the application of a shell expert system from the medical diagnostic system, Neomycin, to Caster, a diagnostic system for malfunctions in industrial sandcasting. This system was developed to test the hypothesis that starting with a well-developed classification procedure and a relational language for stating the…
Optimal design of geodesically stiffened composite cylindrical shells

NASA Technical Reports Server (NTRS)

Gendron, G.; Guerdal, Z.

1992-01-01

An optimization system based on the finite element code Computations Structural Mechanics (CSM) Testbed and the optimization program, Automated Design Synthesis (ADS), is described. The optimization system can be used to obtain minimum-weight designs of composite stiffened structures. Ply thickness, ply orientations, and stiffener heights can be used as design variables. Buckling, displacement, and material failure constraints can be imposed on the design. The system is used to conduct a design study of geodesically stiffened shells. For comparison purposes, optimal designs of unstiffened shells and shells stiffened by rings and stingers are also obtained. Trends in the design of geodesically stiffened shells are identified. An approach to include local stress concentrations during the design optimization process is then presented. The method is based on a global/local analysis technique. It employs spline interpolation functions to determine displacements and rotations from a global model which are used as 'boundary conditions' for the local model. The organization of the strategy in the context of an optimization process is described. The method is validated with an example.
Targeted drug delivery with focused ultrasound-induced blood-brain barrier opening using acoustically-activated nanodroplets.

PubMed

Chen, Cherry C; Sheeran, Paul S; Wu, Shih-Ying; Olumolade, Oluyemi O; Dayton, Paul A; Konofagou, Elisa E

2013-12-28

Focused ultrasound (FUS) in the presence of systemically administered microbubbles has been shown to locally, transiently and reversibly increase the permeability of the blood-brain barrier (BBB), thus allowing targeted delivery of therapeutic agents in the brain for the treatment of central nervous system diseases. Currently, microbubbles are the only agents that have been used to facilitate the FUS-induced BBB opening. However, they are constrained within the intravascular space due to their micron-size diameters, limiting the delivery effect at or near the microvessels. In the present study, acoustically-activated nanodroplets were used as a new class of contrast agents to mediate FUS-induced BBB opening in order to study the feasibility of utilizing these nanoscale phase-shift particles for targeted drug delivery in the brain. Significant dextran delivery was achieved in the mouse hippocampus using nanodroplets at clinically relevant pressures. Passive cavitation detection was used in the attempt to establish a correlation between the amount of dextran delivered in the brain and the acoustic emission recorded during sonication. Conventional microbubbles with the same lipid shell composition and perfluorobutane core as the nanodroplets were also used to compare the efficiency of an FUS-induced dextran delivery. It was found that nanodroplets had a higher BBB opening pressure threshold but a lower stable cavitation threshold than microbubbles, suggesting that contrast agent-dependent acoustic emission monitoring was needed. A more homogeneous dextran delivery within the targeted hippocampus was achieved using nanodroplets without inducing inertial cavitation or compromising safety. Our results offered a new means of developing the FUS-induced BBB opening technology for potential extravascular targeted drug delivery in the brain, extending the potential drug delivery region beyond the cerebral vasculature. © 2013.
Effects of Alloying Elements on the Formation of Core-Shell-Structured Reinforcing Particles during Heating of Al–Ti Powder Compacts

PubMed Central

Chen, Tijun; Gao, Min; Tong, Yunqi

2018-01-01

To prepare core-shell-structured Ti@compound particle (Ti@compoundp) reinforced Al matrix composite via powder thixoforming, the effects of alloying elements, such as Si, Cu, Mg, and Zn, on the reaction between Ti powders and Al melt, and the microstructure of the resulting reinforcements were investigated during heating of powder compacts at 993 K (720 °C). Simultaneously, the situations of the reinforcing particles in the corresponding semisolid compacts were also studied. Both thermodynamic analysis and experiment results all indicate that Si participated in the reaction and promoted the formation of Al–Ti–Si ternary compounds, while Cu, Mg, and Zn did not take part in the reaction and facilitated Al3Ti phase to form to different degrees. The first-formed Al–Ti–Si ternary compound was τ1 phase, and then it gradually transformed into (Al,Si)3Ti phase. The proportion and existing time of τ1 phase all increased as the Si content increased. In contrast, Mg had the largest, Cu had the least, and Si and Zn had an equivalent middle effect on accelerating the reaction. The thicker the reaction shell was, the larger the stress generated in the shell was, and thus the looser the shell microstructure was. The stress generated in (Al,Si)3Ti phase was larger than that in τ1 phase, but smaller than that in Al3Ti phase. So, the shells in the Al–Ti–Si system were more compact than those in the other systems, and Si element was beneficial to obtain thick and compact compound shells. Most of the above results were consistent to those in the semisolid state ones except the product phase constituents in the Al–Ti–Mg system and the reaction rate in the Al–Ti–Zn system. More importantly, the desirable core-shell structured Ti@compoundp was only achieved in the semisolid Al–Ti–Si system. PMID:29342946
Effects of Alloying Elements on the Formation of Core-Shell-Structured Reinforcing Particles during Heating of Al-Ti Powder Compacts.

PubMed

Chen, Tijun; Gao, Min; Tong, Yunqi

2018-01-15

To prepare core-shell-structured Ti@compound particle (Ti@compound p ) reinforced Al matrix composite via powder thixoforming, the effects of alloying elements, such as Si, Cu, Mg, and Zn, on the reaction between Ti powders and Al melt, and the microstructure of the resulting reinforcements were investigated during heating of powder compacts at 993 K (720 °C). Simultaneously, the situations of the reinforcing particles in the corresponding semisolid compacts were also studied. Both thermodynamic analysis and experiment results all indicate that Si participated in the reaction and promoted the formation of Al-Ti-Si ternary compounds, while Cu, Mg, and Zn did not take part in the reaction and facilitated Al₃Ti phase to form to different degrees. The first-formed Al-Ti-Si ternary compound was τ1 phase, and then it gradually transformed into (Al,Si)₃Ti phase. The proportion and existing time of τ1 phase all increased as the Si content increased. In contrast, Mg had the largest, Cu had the least, and Si and Zn had an equivalent middle effect on accelerating the reaction. The thicker the reaction shell was, the larger the stress generated in the shell was, and thus the looser the shell microstructure was. The stress generated in (Al,Si)₃Ti phase was larger than that in τ1 phase, but smaller than that in Al₃Ti phase. So, the shells in the Al-Ti-Si system were more compact than those in the other systems, and Si element was beneficial to obtain thick and compact compound shells. Most of the above results were consistent to those in the semisolid state ones except the product phase constituents in the Al-Ti-Mg system and the reaction rate in the Al-Ti-Zn system. More importantly, the desirable core-shell structured Ti@compound p was only achieved in the semisolid Al-Ti-Si system.
Method and apparatus for an inflatable shell

NASA Technical Reports Server (NTRS)

Johnson, Christopher J. (Inventor)

2012-01-01

A method of assembling an inflatable shell of a structure comprises folding a plurality of shell sections about a set of fold lines and integrating the plurality of shell sections together with one another to form the shell. In another embodiment, an inflatable shell comprises a plurality of shell sections, each shell section having two pairs of fold lines for folding into stowage comprising a first gore section having a plurality of first gore panels layered and collectively folded about at a first set of fold lines. Each layer of the first gore panels and second gore panels are configured such that, once the first gore panel and second gore panel are attached to one another at the respective side edges of each panel, the lines of attachment forming a second set of fold lines for the shell section. A system and method for fabricating gore panels is also disclosed.
Improving the In-Medium Similarity Renormalization Group via approximate inclusion of three-body effects

NASA Astrophysics Data System (ADS)

Morris, Titus; Bogner, Scott

2016-09-01

The In-Medium Similarity Renormalization Group (IM-SRG) has been applied successfully to the ground state of closed shell finite nuclei. Recent work has extended its ability to target excited states of these closed shell systems via equation of motion methods, and also complete spectra of the whole SD shell via effective shell model interactions. A recent alternative method for solving of the IM-SRG equations, based on the Magnus expansion, not only provides a computationally feasible route to producing observables, but also allows for approximate handling of induced three-body forces. Promising results for several systems, including finite nuclei, will be presented and discussed.
Modal sensing and control of paraboloidal shell structronic system

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2018-02-01

Paraboloidal shells of revolution are commonly used as important components in the field of advanced aerospace structures and aviation mechanical systems. This study is to investigate the modal sensing behavior and the modal vibration control effect of distributed PVDF patches laminated on the paraboloidal shell. A paraboloidal shell sensing and control testing platform is set up first. Frequencies of lower order modes of the shell are obtained with the PVDF sensor and compared with the previous testing results to prove its accuracy. Then sensor patches are laminated on different positions (or different sides) of the shell and tested to reveal the relation between the sensing behaviors and their locations. Finally, a mathematical model of the structronic system is built by parameter identifications and the transfer function is derived. Independent and coupled modal controllers are designed based on the pole placement method and modal vibration control experiments are performed. The amplitude suppression ratio of each mode controlled by the pole placement controller is calculated and compared with the results obtained by using a PPF controller. Advantages of both methods are concluded and suggestions are given on how to choose control algorithm for different purpose.
Current Developments in DETER Cybersecurity Testbed Technology

DTIC Science & Technology

2015-12-08

management on PlanetLab [12], such as Plush and Nebula [4], PlMan [19], Stork [20], pShell [21], Planetlab Application Manager [22], parallel open...SSH tools [23], plDist [24], Nixes [25], PLDeploy [26] and vxargs [27]. With the exception of Plush and Nebula , these tools are all low-level
75 FR 7515 - Environmental Documents Prepared for Proposed Mineral Exploration on the Alaska Outer Continental...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-19

...), Interior. ACTION: Notice of the availability of Environmental Assessment (EA) and Finding of No Significant... that implement the National Environmental Policy Act (NEPA), announces the availability of two... 2010 open-water period. Shell's proposal includes suspending all operations and removal of the drill...
49 CFR 229.51 - Aluminum main reservoirs.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 4 2010-10-01 2010-10-01 false Aluminum main reservoirs. 229.51 Section 229.51... as follows: (1) The heads and shell shall be made of Aluminum Association Alloy No. 5083-0, produced.... (4) Each aluminum main reservoir shall have at least two inspection openings to permit complete...
Design and Development of Lightweight Composite Tanks for the Mars Ascent Propulsion Technology

NASA Technical Reports Server (NTRS)

Estrada, Hector

1999-01-01

The investigation presented here focuses on the design and development of lightweight composite tanks for the Mars ascent propulsion technology. The proposed tanks are fabricated using the filament winding technique. The tanks will be used in the experimental permeability characterization of composite pressure vessels pressurized using cryogenic and kerosene fluids. We considered the geometry and composite material tailorability in the preliminary design formulation to obtain an isotensoid tank. The design formulation is based on membrane shell analysis. The tanks also include circular openings at the apex of the end caps for the installation of polar bosses. The development of a polar boss system was also investigated, and led to an innovative polar boss system that applies a uniform pressure on the o-ring gaskets. The permeability of these tanks was also considered and recommendations for improvement are presented.
Temperature dependent electron delocalization in CdSe/CdS type-I core-shell systems: An insight from scanning tunneling spectroscopy

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

Kundu, Biswajit; Chakrabarti, Sudipto; Pal, Amlan J., E-mail: sspajp@iacs.res.in

2016-03-14

Core-shell nanocrystals having a type-I band-alignment confine charge carriers to the core. In this work, we choose CdSe/CdS core-shell nano-heterostructures that evidence confinement of holes only. Such a selective confinement occurs in the core-shell nanocrystals due to a low energy-offset of conduction band (CB) edges resulting in delocalization of electrons and thus a decrease in the conduction band-edge. Since the delocalization occurs through a thermal assistance, we study temperature dependence of selective delocalization process through scanning tunneling spectroscopy. From the density of states (DOS), we observe that the electrons are confined to the core at low temperatures. Above a certainmore » temperature, they become delocalized up to the shell leading to a decrease in the CB of the core-shell system due to widening of quantum confinement effect. With holes remaining confined to the core due to a large offset in the valence band (VB), we record the topography of the core-shell nanocrystals by probing their CB and VB edges separately. The topographies recorded at different temperatures representing wave-functions of electrons and holes corresponded to the results obtained from the DOS spectra. The results evidence temperature-dependent wave-function delocalization of one-type of carriers up to the shell layer in core-shell nano-heterostructures.« less
Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions.

PubMed

Soydaş, Emine; Bozkaya, Uğur

2015-04-14

An assessment of orbital-optimized MP2.5 (OMP2.5) [ Bozkaya, U.; Sherrill, C. D. J. Chem. Phys. 2014, 141, 204105 ] for thermochemistry and kinetics is presented. The OMP2.5 method is applied to closed- and open-shell reaction energies, barrier heights, and aromatic bond dissociation energies. The performance of OMP2.5 is compared with that of the MP2, OMP2, MP2.5, MP3, OMP3, CCSD, and CCSD(T) methods. For most of the test sets, the OMP2.5 method performs better than MP2.5 and CCSD, and provides accurate results. For barrier heights of radical reactions and aromatic bond dissociation energies OMP2.5-MP2.5, OMP2-MP2, and OMP3-MP3 differences become obvious. Especially, for aromatic bond dissociation energies, standard perturbation theory (MP) approaches dramatically fail, providing mean absolute errors (MAEs) of 22.5 (MP2), 17.7 (MP2.5), and 12.8 (MP3) kcal mol(-1), while the MAE values of the orbital-optimized counterparts are 2.7, 2.4, and 2.4 kcal mol(-1), respectively. Hence, there are 5-8-folds reductions in errors when optimized orbitals are employed. Our results demonstrate that standard MP approaches dramatically fail when the reference wave function suffers from the spin-contamination problem. On the other hand, the OMP2.5 method can reduce spin-contamination in the unrestricted Hartree-Fock (UHF) initial guess orbitals. For overall evaluation, we conclude that the OMP2.5 method is very helpful not only for challenging open-shell systems and transition-states but also for closed-shell molecules. Hence, one may prefer OMP2.5 over MP2.5 and CCSD as an O(N(6)) method, where N is the number of basis functions, for thermochemistry and kinetics. The cost of the OMP2.5 method is comparable with that of CCSD for energy computations. However, for analytic gradient computations, the OMP2.5 method is only half as expensive as CCSD.
Cryogenic line insulation made from prefabricated polyurethane shells

NASA Technical Reports Server (NTRS)

Lerma, G.

1975-01-01

Prefabricated polyurethane foam insulation is inexpensive and easily installed on cryogenic lines. Insulation sections are semicircular half shells. Pair of half shells is placed to surround cryogenic line. Cylindrically-shaped knit sock is pulled over insulation then covered with polyurethane resin to seal system.

Modeling to study the role of catalyst in the formation of graphitic shells during carbon nanofiber growth subjected to reactive plasma

NASA Astrophysics Data System (ADS)

Gupta, Ravi; Gupta, Neha; Sharma, Suresh C.

2018-04-01

An analytical model to study the role of a metal catalyst nanofilm in the nucleation, growth, and resulting structure of carbon nanofibers (CNFs) in low-temperature hydrogen diluted acetylene plasma has been developed. The model incorporates the nanostructuring of thin catalyst films, growth of CNF, restructuring of catalyst nanoparticles during growth, and its repercussion on the resulting structure (alignment of rolled graphene sheets around catalyst nanoparticles) by taking into account the plasma sheath formalization, kinetics of neutrals and positively charged species in the reactive plasma, flux of plasma species onto the catalyst front surface, and numerous surface reactions for carbon generation. In order to examine the influence of the catalyst film on the growth of CNFs, the numerical solutions of the model equations have been obtained for experimentally determined initial conditions and glow discharge plasma parameters. From the solutions obtained, we found that nanostructuring of thin films leads to the formation of small nanoparticles with high surface number density. The CNF nucleates over these small-sized nanoparticles grow faster and attain early saturation because of the quick poisoning of small-sized catalyst particles, and contain only a few graphitic shells. However, thick nanofilms result in shorter CNFs with large diameters composed of many graphitic shells. Moreover, we found that the inclination of graphitic shells also depends on the extent up to which the catalyst can reconstruct itself during the growth. The small nanoparticles show much greater elongation along the growth axis and also show a very small difference between their tip and base diameter during the growth due to which graphitic shells align at very small angles as compared to the larger nanoparticles. The present study is useful to synthesize the thin and more extended CNFs/CNTs having a smaller opening angle (inclination angle of graphene layers) as the opening angle has a significant influence on their field emission properties. The comparisons of these theoretical findings to the experimental observations confirm the adequacy of the proposed model.
Production of silver-silica core-shell nanocomposites using ultra-short pulsed laser ablation in nanoporous aqueous silica colloidal solutions

NASA Astrophysics Data System (ADS)

Santagata, A.; Guarnaccio, A.; Pietrangeli, D.; Szegedi, Á.; Valyon, J.; De Stefanis, A.; De Bonis, A.; Teghil, R.; Sansone, M.; Mollica, D.; Parisi, G. P.

2015-05-01

Ultra-short pulsed laser ablation of materials in liquid has been demonstrated to be a versatile technique for nanoparticles production. In a previous paper, it has been described, for the first time, how by laser ablation in a liquid system, silver nanoparticles can be loaded onto SBA-15 and MCM-41 supports which show promising catalytic properties for the oxidation of Volatile Organic Compounds (VOCs). The aim of the present research is to demonstrate the formation of stable silver-silica core-shell nanoparticles by direct laser ablation (Ti:Sa; 800 nm pulse duration: 120 fs repetition rate: 1 kHz, pulse energy: 3.6 mJ, fluence: 9 J cm - 2) of a Ag target submerged in a static colloidal solution of MCM-41 or SBA-15 silica nanoporous materials. In previous studies, it was discovered that a side and negligible product of the laser ablation process of silver performed in water-silica systems, could be related to the formation of silver-silica core-shell nanoparticles. In order to emphasize this side process some modifications to the laser ablation experimental set-up were performed. Among these, the most important one, in order to favor the production of the core-shell systems, was to keep the liquid silica suspension firm. The laser generated nanomaterials were then analyzed using TEM morphologic characterization. By UV-vis absorption spectra the observed features have been related to components of the colloidal solution as well as to the number of the incident laser pulses. In this manner characterizations on both the process and the resulting suspension have been performed. Significant amount of small sized silver-silica core-shell nanoparticles have been detected in the studied systems. The size distribution, polydispersivity, UV-vis plasmonic bands and stability of the produced silver-silica core-shell nanocomposites have been related to the extent of damage induced in the nanoporous silica structure during the ablation procedure adopted here. In presence of SBA-15 the silver-silica core-shell nanoparticles observed by TEM are smaller and more homogeneously dispersed if compared with the core-shell system obtained when the MCM-41 mesoporous silica was used. The outcomes show that the choice of the mesoporous silica material can affect the silica shell thickness in addition to the Ag NPs size distribution. With this regard, TEM images evidence that in MCM-41 the silver-silica core-shell nanostructures display a silica layer thickness between 1-10 nm conversely, for SBA-15, the silver-silica core-shell nanoparticles are finely dispersed and the silica shell shows, when present, an average thickness of about 5 nm.
Tunable light emission by exciplex state formation between hybrid halide perovskite and core/shell quantum dots: Implications in advanced LEDs and photovoltaics.

PubMed

Sanchez, Rafael S; de la Fuente, Mauricio Solis; Suarez, Isaac; Muñoz-Matutano, Guillermo; Martinez-Pastor, Juan P; Mora-Sero, Ivan

2016-01-01

We report the first observation of exciplex state electroluminescence due to carrier injection between the hybrid lead halide perovskite (MAPbI3-xClx) and quantum dots (core/shell PbS/CdS). Single layers of perovskite (PS) and quantum dots (QDs) have been produced by solution processing methods, and their photoluminescent properties are compared to those of bilayer samples in both PS/QD and QD/PS configurations. Exciplex emission at lower energies than the band gap of both PS and QD has been detected. The exciplex emission wavelength of this mixed system can be simply tuned by controlling the QD size. Light-emitting diodes (LEDs) have been fabricated using those configurations, which provide light emission with considerably low turn-on potential. The "color" of the LED can also be tuned by controlling the applied bias. The presence of the exciplex state PS and QDs opens up a broad range of possibilities with important implications not only in tunable LEDs but also in the preparation of intermediate band gap photovoltaic devices with the potentiality of surpassing the Shockley-Queisser limit.
Tunable light emission by exciplex state formation between hybrid halide perovskite and core/shell quantum dots: Implications in advanced LEDs and photovoltaics

PubMed Central

Sanchez, Rafael S.; de la Fuente, Mauricio Solis; Suarez, Isaac; Muñoz-Matutano, Guillermo; Martinez-Pastor, Juan P.; Mora-Sero, Ivan

2016-01-01

We report the first observation of exciplex state electroluminescence due to carrier injection between the hybrid lead halide perovskite (MAPbI3–xClx) and quantum dots (core/shell PbS/CdS). Single layers of perovskite (PS) and quantum dots (QDs) have been produced by solution processing methods, and their photoluminescent properties are compared to those of bilayer samples in both PS/QD and QD/PS configurations. Exciplex emission at lower energies than the band gap of both PS and QD has been detected. The exciplex emission wavelength of this mixed system can be simply tuned by controlling the QD size. Light-emitting diodes (LEDs) have been fabricated using those configurations, which provide light emission with considerably low turn-on potential. The “color” of the LED can also be tuned by controlling the applied bias. The presence of the exciplex state PS and QDs opens up a broad range of possibilities with important implications not only in tunable LEDs but also in the preparation of intermediate band gap photovoltaic devices with the potentiality of surpassing the Shockley-Queisser limit. PMID:26844299
Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.

PubMed

Wang, Zhifan; Hu, Shu; Wang, Fan; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.
Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

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

Wang, Zhifan; Hu, Shu; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis setmore » without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.« less
Gene transcripts selectively down-regulated in the shell of the nucleus accumbens long after heroin self-administration are up-regulated in the core independent of response contingency.

PubMed

Jacobs, Edwin H; de Vries, Taco J; Smit, August B; Schoffelmeer, Anton N M

2004-01-01

Long-term drug-induced alterations in neurotransmission within the nucleus accumbens (NAc) shell and core may underlie relapse to drug-seeking behavior and drug-taking upon re-exposure to drugs and drug-associated stimuli (cues) during abstinence. Using an open screening strategy, we recently identified 25 gene transcripts, encoding for proteins involved in neuronal functioning and structure that are down-regulated in rat NAc shell after contingent (active), but not after non-contingent (passive), heroin administration. Studying the expression of the same transcripts in the NAc core by means of quantitative PCR, we now demonstrate that most of these transcripts are up-regulated in that NAc subregion long (3 weeks) after heroin self-administration in rats. A similar up-regulation in gene expression was also apparent in the NAc core of animals with a history of non-contingent heroin administration (yoked controls). These data indicate that heroin self-administration differentially regulates genes in the NAc core as compared with the shell. Moreover, whereas cognitive processes involved in active drug self-administration (e.g., instrumental learning) seems to direct gene expression in the NAc shell, neuroplasticity in the NAc core may be due to the pharmacological effects of heroin (including Pavlovian conditioning), as expressed in rats upon contingent as well as non-contingent administration of heroin.
Metal coated colloidosomes as carriers for an antibiotic

NASA Astrophysics Data System (ADS)

Sun, Qian; Zhao, Ziyan; Hall, Elizabeth A. H.; Routh, Alexander F.

2018-06-01

Colloidosomes are polymer shell microcapsules. They are stable and easy to prepare and have been used to encapsulate drugs for release at specific areas in the body. Traditional polymer shell capsules cannot totally seal drugs, since they are porous and small molecules diffuse through the polymer shell. In this paper, we report a method for encapsulating an antibiotic kanamycin using gold or silver coated colloidosomes. The colloidosomes are impermeable and can be triggered using ultrasound. To investigate the application of the capsules in a biological system, Escherichia Coli (E.coli) was chosen as a model organism. After triggering, the released antibiotic, as well as the metal shell fragments, kill E.coli. Both the silver and gold shells colloidosomes are toxic to this bacterial system and the gold coated colloidosomes can load a higher concentration of kanamycin.
Monte Carlo simulations of nematic and chiral nematic shells

NASA Astrophysics Data System (ADS)

Wand, Charlie R.; Bates, Martin A.

2015-01-01

We present a systematic Monte Carlo simulation study of thin nematic and cholesteric shells with planar anchoring using an off-lattice model. The results obtained using the simple model correspond with previously published results for lattice-based systems, with the number, type, and position of defects observed dependent on the shell thickness with four half-strength defects in a tetrahedral arrangement found in very thin shells and a pair of defects in a bipolar (boojum) configuration observed in thicker shells. A third intermediate defect configuration is occasionally observed for intermediate thickness shells, which is stabilized in noncentrosymmetric shells of nonuniform thickness. Chiral nematic (cholesteric) shells are investigated by including a chiral term in the potential. Decreasing the pitch of the chiral nematic leads to a twisted bipolar (chiral boojum) configuration with the director twist increasing from the inner to the outer surface.
Sound Transmission through Two Concentric Cylindrical Sandwich Shells

NASA Technical Reports Server (NTRS)

Tang, Yvette Y.; Silcox, Richard J.; Robinson, Jay H.

1996-01-01

This paper solves the problem of sound transmission through a system of two infinite concentric cylindrical sandwich shells. The shells are surrounded by external and internal fluid media and there is fluid (air) in the annular space between them. An oblique plane sound wave is incident upon the surface of the outer shell. A uniform flow is moving with a constant velocity in the external fluid medium. Classical thin shell theory is applied to the inner shell and first-order shear deformation theory is applied to the outer shell. A closed form for transmission loss is derived based on modal analysis. Investigations have been made for the impedance of both shells and the transmission loss through the shells from the exterior into the interior. Results are compared for double sandwich shells and single sandwich shells. This study shows that: (1) the impedance of the inner shell is much smaller than that of the outer shell so that the transmission loss is almost the same in both the annular space and the interior cavity of the shells; (2) the two concentric sandwich shells can produce an appreciable increase of transmission loss over single sandwich shells especially in the high frequency range; and (3) design guidelines may be derived with respect to the noise reduction requirement and the pressure in the annular space at a mid-frequency range.
Repeated crossing of two concentric spherical thin-shells with charge

NASA Astrophysics Data System (ADS)

Mazharimousavi, S. Habib; Halilsoy, M.

Interaction/collision of two concentric spherical thin-shells of linear fluid resulting in collapse has been considered recently. We show that addition of finely tuned electric charges on the shells apart from the cosmological constant serves to delay the collapse indefinitely, yielding an ever colliding system of two concentric fluid shells. Given the finely tuned charges, this provides an example of a perpetual two-body motion in general relativity.
Dynamics of a suspension of interacting yolk-shell particles

DOE PAGES

Sánchez Díaz, L. E.; Cortes-Morales, E. C.; Li, X.; ...

2014-12-01

In this work we study the self-diusion properties of a liquid of hollow spherical particles (shells) bearing a smaller solid sphere in their interior (yolks). We model this system using purely repulsive hard-body interactions between all (shell and yolk) particles, but assume the presence of a background ideal solvent such that all the particles execute free Brownian motion between collisions, characterized by short-time self-diusion coecients D0 s for the shells and D0 y for the yolks. Using a softened version of these interparticle potentials we perform Brownian dynamics simulations to determine the mean squared displacement and intermediate scattering function ofmore » the yolk-shell complex. These results can be understood in terms of a set of eective Langevin equations for the N interacting shell particles, pre-averaged over the yolks' degrees of freedom, from which an approximate self-consistent description of the simulated self-diusion properties can be derived. Here we compare the theoretical and simulated results between them, and with the results for the same system in the absence of yolks. We nd that the yolks, which have no eect on the shell-shell static structure, in uence the dynamic properties in a predictable manner, fully captured by the theory.« less
Lifetime Measurement of Nickel-58 Using RDM with GRETINA

NASA Astrophysics Data System (ADS)

Loelius, Charles

2014-09-01

The structure of nuclei near the doubly magic 56Ni has provided a sensitive probe of configuration mixing across the N=Z=28 shell gap. The shell model description of nuclei in this region is well established, with the gxpf1 interaction accurately reproducing the energy levels and transition strengths of Nuclei in the vicinity of 56Ni. However, there remain open questions as to the effects of higher lying orbitals beyond the pf shell. These can be addressed by a study of the B(E2)'s of nuclei in near the shell gap, particularly the B(E2;4+ -->2+) where effects of high l orbitals may be enhanced. 58Ni provides a strong candidate for study, as the only previous B(E2;4+ -->2+) measurement using the Doppler Shift Attenuation Method resulted in a B(E2) three times larger than that predicted by theory. In order to determine the possible effects of higher lying orbitals, a second measurement of the lifetime of 58Ni was undertaken at the National Superconducting Cyclotron Laboratory using the the Gamma-Ray Energy Tracking in Beam Nuclear Array (GRETINA) and the Recoil Distance Method (RDM). Preliminary results of this measurement will be presented.
Thermal Cyclic Resistance Polyester Resin Composites Reinforce Fiber Nut Shell

NASA Astrophysics Data System (ADS)

Fahmi, Hendriwan

2017-12-01

The purpose of study is to determine the effect of fiber length and thermal cyclic of the bending strength of polyester resin composite reinforced by fibers nut shell. The materials used in this study is a nut shell fibers with fiber length of 1 cm, 2 cm and 3 cm and polyester resin with composition 70-30%wt. Fiber nut shell treated soaking in NaOH 30% for 30 minutes, then rinse with clean water so that the fiber free of alkali and then dried. Furthermore, the composite is heated in an oven to a temperature of 100°C for 1 hour and then cooled in the open with a variety of thermal cyclic 30, 40, and 50 times. Bending properties of composites known through the testing process using a three-point bending test equipment universal testing machine. The test results show that the bending strength bending highest in fiber length of 3 cm with 30 treatment cycles of thermal to the value of 53.325 MPa, while the lowest occurred in bending strength fiber length of 1 cm with no cycles of thermal treatment to the value of 30.675 MPa.
Identification and characterization of a matrix protein (PPP-10) in the periostracum of the pearl oyster, Pinctada fucata.

PubMed

Nakayama, Seiji; Suzuki, Michio; Endo, Hirotoshi; Iimura, Kurin; Kinoshita, Shigeharu; Watabe, Shugo; Kogure, Toshihiro; Nagasawa, Hiromichi

2013-01-01

The periostracum is a layered structure that is formed as a mollusk shell grows. The shell is covered by the periostracum, which consists of organic matrices that prevent decalcification of the shell. In the present study, we discovered the presence of chitin in the periostracum and identified a novel matrix protein, Pinctada fucata periostracum protein named PPP-10. It was purified from the sodium dodecyl sulfate/dithiothreitol-soluble fraction of the periostracum of the Japanese pearl oyster, P. fucata. The deduced amino acid sequence was determined by a combination of amino acid sequence analysis and cDNA cloning. The open reading frame encoded a precursor protein of 112 amino acid residues including a 21-residue signal peptide. The 91 residues following the signal peptide contained abundant Cys and Tyr residues. PPP-10 was expressed on the outer side of the outer fold in the mantle, indicating that PPP-10 was present in the second or third layer of the periostracum. We also determined that the recombinant PPP-10 had chitin-binding activity and could incorporate chitin into the scaffolds of the periostracum. These results shed light on the early steps in mollusk shell formation.
Identification and characterization of a matrix protein (PPP-10) in the periostracum of the pearl oyster, Pinctada fucata☆

PubMed Central

Nakayama, Seiji; Suzuki, Michio; Endo, Hirotoshi; Iimura, Kurin; Kinoshita, Shigeharu; Watabe, Shugo; Kogure, Toshihiro; Nagasawa, Hiromichi

2013-01-01

The periostracum is a layered structure that is formed as a mollusk shell grows. The shell is covered by the periostracum, which consists of organic matrices that prevent decalcification of the shell. In the present study, we discovered the presence of chitin in the periostracum and identified a novel matrix protein, Pinctada fucata periostracum protein named PPP-10. It was purified from the sodium dodecyl sulfate/dithiothreitol-soluble fraction of the periostracum of the Japanese pearl oyster, P. fucata. The deduced amino acid sequence was determined by a combination of amino acid sequence analysis and cDNA cloning. The open reading frame encoded a precursor protein of 112 amino acid residues including a 21-residue signal peptide. The 91 residues following the signal peptide contained abundant Cys and Tyr residues. PPP-10 was expressed on the outer side of the outer fold in the mantle, indicating that PPP-10 was present in the second or third layer of the periostracum. We also determined that the recombinant PPP-10 had chitin-binding activity and could incorporate chitin into the scaffolds of the periostracum. These results shed light on the early steps in mollusk shell formation. PMID:24251105
DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehmann, C. S.; Picón, A.; Bostedt, C.

The availability at x-ray free electron lasers of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to molecular dynamics. In diatomic molecules composed of low-Z elements, K-shell ionization creates a core-hole state in which the main decay is an Auger process involving two electrons in the valence shell. After Auger decay, the nuclear wavepackets of the transient two-valence-hole states continue evolving on the femtosecond timescale, leading either to separated atomic ions or long-lived quasi-bound states. By using an x-ray pump and anmore » x-ray probe pulse tuned above the K-shell ionization threshold of the nitrogen molecule, we are able to observe ion dissociation in progress by measuring the time-dependent kinetic energy releases of different breakup channels. We simulated the measurements on N2 with a molecular dynamics model that accounts for K-shell ionization, Auger decay, and time evolution of the nuclear wavepackets. In addition to explaining the time-dependent feature in the measured kinetic energy release distributions from the dissociative states, the simulation also reveals the contributions of quasi-bound states.« less
Modeling of thin-walled structures interacting with acoustic media as constrained two-dimensional continua

NASA Astrophysics Data System (ADS)

Rabinskiy, L. N.; Zhavoronok, S. I.

2018-04-01

The transient interaction of acoustic media and elastic shells is considered on the basis of the transition function approach. The three-dimensional hyperbolic initial boundary-value problem is reduced to a two-dimensional problem of shell theory with integral operators approximating the acoustic medium effect on the shell dynamics. The kernels of these integral operators are determined by the elementary solution of the problem of acoustic waves diffraction at a rigid obstacle with the same boundary shape as the wetted shell surface. The closed-form elementary solution for arbitrary convex obstacles can be obtained at the initial interaction stages on the background of the so-called “thin layer hypothesis”. Thus, the shell–wave interaction model defined by integro-differential dynamic equations with analytically determined kernels of integral operators becomes hence two-dimensional but nonlocal in time. On the other hand, the initial interaction stage results in localized dynamic loadings and consequently in complex strain and stress states that require higher-order shell theories. Here the modified theory of I.N.Vekua–A.A.Amosov-type is formulated in terms of analytical continuum dynamics. The shell model is constructed on a two-dimensional manifold within a set of field variables, Lagrangian density, and constraint equations following from the boundary conditions “shifted” from the shell faces to its base surface. Such an approach allows one to construct consistent low-order shell models within a unified formal hierarchy. The equations of the N th-order shell theory are singularly perturbed and contain second-order partial derivatives with respect to time and surface coordinates whereas the numerical integration of systems of first-order equations is more efficient. Such systems can be obtained as Hamilton–de Donder–Weyl-type equations for the Lagrangian dynamical system. The Hamiltonian formulation of the elementary N th-order shell theory is here briefly described.
EMIC waves covering wide L shells: MMS and Van Allen Probes observations

NASA Astrophysics Data System (ADS)

Yu, Xiongdong; Yuan, Zhigang; Huang, Shiyong; Wang, Dedong; Li, Haimeng; Qiao, Zheng; Yao, Fei

2017-07-01

During 04:45:00-08:15:00 UT on 13 September in 2015, a case of Electromagnetic ion cyclotron (EMIC) waves covering wide L shells (L = 3.6-9.4), observed by the Magnotospheric Multiscale 1 (MMS1) are reported. During the same time interval, EMIC waves observed by Van Allen Probes A (VAP-A) only occurred just outside the plasmapause. As the Van Allen Probes moved outside into a more tenuous plasma region, no intense waves were observed. Combined observations of MMS1 and VAP-A suggest that in the terrestrial magnetosphere, an appropriately dense background plasma would make contributions to the growth of EMIC waves in lower L shells, while the ion anisotropy, driven by magnetospheric compression, might play an important role in the excitation of EMIC waves in higher L shells. These EMIC waves are observed over wide L shells after three continuous magnetic storms, which suggests that these waves might obtain their free energy from those energetic ions injected during storm times. These EMIC waves should be included in radiation belt modeling, especially during continuous magnetic storms. Moreover, two-band structures separated in frequencies by local He2+ gyrofrequencies were observed in large L shells (L > 6), implying sufficiently rich solar wind origin He2+ likely in the outer ring current. It is suggested that multiband-structured EMIC waves can be used to trace the coupling between solar wind and the magnetosphere.tract type="synopsis">le type="main">Plain Language SummaryThe spatial distribution of EMIC waves is an opening question. With combined observations of MMS and Van Allen Probes, this paper has reported EMIC waves covering wide L shells. Moreover, two-band structures separated in frequencies by local He2+ gyrofrequencies were observed in large L shells (L > 6), implying sufficiently rich solar wind origin He2+ likely in the outer ring current. The result is helpful to revealing the spatial distribution and role of He2+ in excitation of EMIC waves.
Toughening mechanisms in laminated composites: A biomimetic study in mollusk shells

NASA Astrophysics Data System (ADS)

Kamat, Shekhar Shripad

2000-10-01

Mollusk shells can be described as structural biocomposite materials composed of a mineral (aragonite) and a continuous, albeit minor, organic (protein) component. The conch shell, Strombus Gigas, has intermediate strength and high fracture toughness. The high fracture toughness is a result of enhanced energy dissipation during crack propagation due to delamination, crack bridging, frictional sliding etc. A theoretical and experimental study was conducted on the crack bridging mechanisms operative in the shell. Four-point bend tests were conducted. Acoustic emission and post-mortem dye penetrants were used to characterize the crack propagation, together with conventional fractography. A two layer composite configuration is seen in the shells, with the tough and weak layers having a toughness ratio of ˜4 (Ktough = 2.2MPam1/2). This toughness ratio is a requisite for multiple cracking in the weak layer. A theoretical shear lag analysis of the crack bridging phenomena in the tough layer is shown to lead to a bridging law for the crack wake of the form of p = betau1/2 (p is the bridging traction for a crack opening u, with beta, being a constant of proportionality). Finite element analysis yielded a value of beta = 630 Nmm-5/2 and ucritical = 5 mum for the bridging law parameters. In a nonlinear fracture mechanics phenomenology, these values are relevant material parameters, rather than a critical stress intensity factor. The work of fracture for unnotched specimens is three orders of magnitude higher than mineral aragonite, and is demonstrated numerically incorporating the toughening mechanisms in the shell. Similar structural adaptations have been observed and studied in the red abalone shell, haliotis rufescens and the spines of the sea urchin, Heterocentrotus trigonarius. The toughening mechanisms seen in these shells give insight into structural design needs of brittle matrix composites (BMC) as well as conventional structural ceramics.

The resource envelope as a basis for space station management system scheduling

NASA Technical Reports Server (NTRS)

Bush, Joy; Critchfield, Anna

1987-01-01

The Platform Management System (PMS) Resource Envelope Scheduling System (PRESS) expert system prototype developed for space station scheduling is described. The purpose of developing the prototype was too investigate the resource envelope concept in a practical scheduling application, using a commercially available expert system shell. PRESS is being developed on an IBM PC/AT using Teknowledge, Inc.'s M.1 expert system shell.
A diagnostic expert system for aircraft generator control unit (GCU)

NASA Astrophysics Data System (ADS)

Ho, Ting-Long; Bayles, Robert A.; Havlicsek, Bruce L.

The modular VSCF (variable-speed constant-frequency) generator families are described as using standard modules to reduce the maintenance cost and to improve the product's testability. A general diagnostic expert system shell that guides troubleshooting of modules or line replaceable units (LRUs) is introduced. An application of the diagnostic system to a particular LRU, the generator control unit (GCU) is reported. The approach to building the diagnostic expert system is first to capture general diagnostic strategy in an expert system shell. This shell can be easily applied to different devices or LRUs by writing rules to capture only additional device-specific diagnostic information from expert repair personnel. The diagnostic system has the necessary knowledge embedded in its programs and exhibits expertise to troubleshoot the GCU.
The initial flight anomalies of Skylab 1

NASA Astrophysics Data System (ADS)

At approximately 63 seconds into the flight of Skylab 1 on May 14, 1973, an anomaly occurred which resulted in the complete loss of the meteoroid shield around the orbital workshop. This was followed by the loss of one of the two solar array systems on the workshop and a failure of the inter stage adapter to separate from the S-II stage of the Saturn V launch vehicle. The investigation reported herein identified the most probable cause of this flight anomaly to be the breakup and loss of the meteoroid shield due to aerodynamic loads that were not accounted for in its design. The breakup of the meteoroid shield, in turn, broke the tie downs that secured one of the solar array systems to the workshop. Complete loss of this solar array system occurred at 593 seconds when the exhaust plume of the S-II stage retro-rockets impacted the partially deployed solar array system. Falling debris from the meteoroid shield also damaged the S-II inter stage adapter ordnance system in such a manner as to preclude separation. Of several possible failure modes of the meteoroid shield that were identified, the most probable in this particular flight was internal pressurization of its auxiliary tunnel which acted to force the forward end of the meteoroid shield away from the shell of the workshop and into the supersonic air stream. The pressurization of the auxiliary tunnel was due to the existence of several openings in the aft region of the tunnel. Another possible failure mode was the separation of the leading edge of the meteoroid shield from the shell of the workshop (particularly in the region of the folded ordnance panel) of sufficient extent to admit ram air pressures under the shield.
Structure and dynamics of the hydration shells of the Al3+ ion

NASA Astrophysics Data System (ADS)

Bylaska, Eric J.; Valiev, Marat; Rustad, James R.; Weare, John H.

2007-03-01

First principles simulations of the hydration shells surrounding Al3+ ions are reported for temperatures near 300°C. The predicted six water molecules in the octahedral first hydration shell were found to be trigonally coordinated via hydrogen bonds to 12s shell water molecules in agreement with the putative structure used to analyze the x-ray data, but in disagreement with the results reported from conventional molecular dynamics using two-and three-body potentials. Bond lengths and angles of the water molecules in the first and second hydration shells and the average radii of these shells also agreed very well with the results of the x-ray analysis. Water transfers into and out of the second solvation shell were observed to occur on a picosecond time scale via a dissociative mechanism. Beyond the second shell the bonding pattern substantially returned to the tetrahedral structure of bulk water. Most of the simulations were done with 64 solvating water molecules (20ps). Limited simulations with 128 water molecules (7ps) were also carried out. Results agreed as to the general structure of the solvation region and were essentially the same for the first and second shell. However, there were differences in hydrogen bonding and Al-O radial distribution function in the region just beyond the second shell. At the end of the second shell a nearly zero minimum in the Al-O radial distribution was found for the 128 water system. This minimum is less pronounced minimum found for the 64 water system, which may indicate that sizes larger than 64 may be required to reliably predict behavior in this region.
The Synthesis and Characterization of Gold-Core/LDH-Shell Nanoparticles

NASA Astrophysics Data System (ADS)

Rearick, Colton

In recent years, the field of nanomedicine has progressed at an astonishing rate, particularly with respect to applications in cancer treatment and molecular imaging. Although organic systems have been the frontrunners, inorganic systems have also begun to show promise, especially those based upon silica and magnetic nanoparticles (NPs). Many of these systems are being designed for simultaneous therapeutic and diagnostic capabilities, thus coining the term, theranostics. A unique class of inorganic systems that shows great promise as theranostics is that of layered double hydroxides (LDH). By synthesis of a core/shell structures, e.g. a gold nanoparticle (NP) core and LDH shell, the multifunctional theranostic may be developed without a drastic increase in the structural complexity. To demonstrate initial proof-of-concept of a potential (inorganic) theranostic platform, a Au-core/LDH-shell nanovector has been synthesized and characterized. The LDH shell was heterogeneously nucleated and grown on the surface of silica coated gold NPs via a coprecipitation method. Polyethylene glycol (PEG) was introduced in the initial synthesis steps to improve crystallinity and colloidal stability. Additionally, during synthesis, fluorescein isothiocyanate (FITC) was intercalated into the interlayer spacing of the LDH. In contrast to the PEG stabilization, a post synthesis citric acid treatment was used as a method to control the size and short-term stability. The heterogeneous core-shell system was characterized with scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDX), dynamic light scattering (DLS), and powder x-ray diffraction (PXRD). A preliminary in vitro study carried out with the assistance of Dr. Kaushal Rege's group at Arizona State University was to demonstrate the endocytosis capability of homogeneously-grown LDH NPs. The DLS measurements of the core-shell NPs indicated an average particle size of 212nm. The PXRD analysis showed that PEG greatly improved the crystallinity of the system while simultaneously preventing aggregation of the NPs. The preliminary in vitro fluorescence microscopy revealed a moderate uptake of homogeneous LDH NPs into the cells.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Nick Cannell; Adrian S. Sabau

The investment casting process allows the production of complex-shape parts and close dimensional tolerances. One of the most important phases in the investment casting process is the design of the pattern die. Pattern dies are used to create wax patterns by injecting wax into dies. The first part of the project involved preparation of reports on the state of the art at that time for all the areas under consideration (die-wax, wax-shell, and shell-alloy). The primary R&D focus during Phase I was on the wax material since the least was known about it. The main R&D accomplishments during this phasemore » were determination of procedures for obtaining the thermal conductivity and viscoelastic properties of an unfilled wax and validating those procedures. Phase II focused on die-wax and shell-alloy systems. A wax material model was developed based on results obtained during the previous R&D phase, and a die-wax model was successfully incorporated into and used in commercial computer programs. Current computer simulation programs have complementary features. A viscoelastic module was available in ABAQUS but unavailable in ProCAST, while the mold-filling module was available in ProCAST but unavailable in ABAQUS. Thus, the numerical simulation results were only in good qualitative agreement with experimental results, the predicted shrinkage factors being approximately 2.5 times larger than those measured. Significant progress was made, and results showed that the testing and modeling of wax material had great potential for industrial applications. Additional R&D focus was placed on one shell-alloy system. The fused-silica shell mold and A356 aluminum alloy were considered. The experimental part of the program was conducted at ORNL and commercial foundries, where wax patterns were injected, molds were invested, and alloys were poured. It was very important to obtain accurate temperature data from actual castings, and significant effort was made to obtain temperature profiles in the shell mold. A model for thermal radiation within the shell mold was developed, and the thermal model was successfully validated using ProCAST. Since the fused silica shells had the lowest thermal expansion properties in the industry, the dewaxing phase, including the coupling between wax-shell systems, was neglected. The prefiring of the empty shell mold was considered in the model, and the shell mold was limited to a pure elastic material. The alloy dimensions were obtained from numerical simulations only with coupled shell-alloy systems. The alloy dimensions were in excellent quantitative agreement with experimental data, validating the deformation module. For actual parts, however, the creep properties of the shell molds must also be obtained, modeled, and validated.« less
49 CFR 178.338-1 - General requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... outer shell or jacket, with insulation between the inner vessel and outer shell or jacket, and having... specification, tank means inner vessel and jacket means either the outer shell or insulation cover. (c) Each.... (1) Each cargo tank must have an insulation system that will prevent the tank pressure from exceeding...
49 CFR 178.338-1 - General requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... outer shell or jacket, with insulation between the inner vessel and outer shell or jacket, and having... specification, tank means inner vessel and jacket means either the outer shell or insulation cover. (c) Each.... (1) Each cargo tank must have an insulation system that will prevent the tank pressure from exceeding...
49 CFR 178.338-1 - General requirements.

Code of Federal Regulations, 2012 CFR

2012-10-01

... outer shell or jacket, with insulation between the inner vessel and outer shell or jacket, and having... specification, tank means inner vessel and jacket means either the outer shell or insulation cover. (c) Each.... (1) Each cargo tank must have an insulation system that will prevent the tank pressure from exceeding...
Radiant vessel auxiliary cooling system

DOEpatents

Germer, John H.

1987-01-01

In a modular liquid-metal pool breeder reactor, a radiant vessel auxiliary cooling system is disclosed for removing the residual heat resulting from the shutdown of a reactor by a completely passive heat transfer system. A shell surrounds the reactor and containment vessel, separated from the containment vessel by an air passage. Natural circulation of air is provided by air vents at the lower and upper ends of the shell. Longitudinal, radial and inwardly extending fins extend from the shell into the air passage. The fins are heated by radiation from the containment vessel and convect the heat to the circulating air. Residual heat from the primary reactor vessel is transmitted from the reactor vessel through an inert gas plenum to a guard or containment vessel designed to contain any leaking coolant. The containment vessel is conventional and is surrounded by the shell.
Issues in the design of an executive controller shell for Space Station automation

NASA Technical Reports Server (NTRS)

Erickson, William K.; Cheeseman, Peter C.

1986-01-01

A major goal of NASA's Systems Autonomy Demonstration Project is to focus research in artificial intelligence, human factors, and dynamic control systems in support of Space Station automation. Another goal is to demonstrate the use of these technologies in real space systems, for both round-based mission support and on-board operations. The design, construction, and evaluation of an intelligent autonomous system shell is recognized as an important part of the Systems Autonomy research program. His paper describes autonomous systems and executive controllers, outlines how these intelligent systems can be utilized within the Space Station, and discusses a number of key design issues that have been raised during some preliminary work to develop an autonomous executive controller shell at NASA Ames Research Center.
Prevalence, assessment, and antimicrobial resistance patterns of Salmonella from raw chicken eggs in Haramaya, Ethiopia.

PubMed

Kemal, Jelalu; Sibhat, Berhanu; Menkir, Sissay; Beyene, Desta

2016-11-24

The presence of antimicrobial-resistant Salmonella in poultry and poultry products, including eggs, is a global public health concern. This study aimed to estimate the levels and patterns of antimicrobial resistance of Salmonella from chicken eggs and assess consumers' raw egg consumption and farmers' handling practices. A total of 300 egg samples were collected from Haramaya open market (n = 150) and Haramaya University poultry farm (n = 150) in Ethiopia. Questionnaires were administered to egg sellers and buyers. A sterile cotton swab was used to sample the surface of eggs. The shells were sterilized and the egg content sampled. Isolation was done using the conventional methods for the detection of Salmonella, following the standard guidelines from ISO 6579. Sensitivity to 12 selected antibiotics was tested following the procedure of the Clinical and Laboratory Standards Institute. A level of 5.3% was observed among eggs shells from the open market and 0% among egg shells from the poultry farm, for an overall level of 2.7%. There was a significant difference (p = 0.004) between the prevalence of Salmonella spp. in sample site and sample type. Of the antimicrobials tested, Salmonella isolates were all resistant to erythromycin and clindamycin. Isolates were sensitive to ciprofloxacin (100%) and chloramphenicol (87.5%). All isolates were resistant to multiple antibiotics. One-third of the consumers were found to have eaten raw eggs for perceived medicinal values. To minimize the potential contamination of eggs by pathogens, the eggs should be properly handled, transported, and stored.
Efficient geometry optimization by Hellmann-Feynman forces with the anti-Hermitian contracted Schrödinger equation

NASA Astrophysics Data System (ADS)

Foley, Jonathan J.; Mazziotti, David A.

2010-10-01

An efficient method for geometry optimization based on solving the anti-Hermitian contracted Schrödinger equation (ACSE) is presented. We formulate a reduced version of the Hellmann-Feynman theorem (HFT) in terms of the two-electron reduced Hamiltonian operator and the two-electron reduced density matrix (2-RDM). The HFT offers a considerable reduction in computational cost over methods which rely on numerical derivatives. While previous geometry optimizations with numerical gradients required 2M evaluations of the ACSE where M is the number of nuclear degrees of freedom, the HFT requires only a single ACSE calculation of the 2-RDM per gradient. Synthesizing geometry optimization techniques with recent extensions of the ACSE theory to arbitrary electronic and spin states provides an important suite of tools for accurately determining equilibrium and transition-state structures of ground- and excited-state molecules in closed- and open-shell configurations. The ability of the ACSE to balance single- and multi-reference correlation is particularly advantageous in the determination of excited-state geometries where the electronic configurations differ greatly from the ground-state reference. Applications are made to closed-shell molecules N2, CO, H2O, the open-shell molecules B2 and CH, and the excited state molecules N2, B2, and BH. We also study the HCN ↔ HNC isomerization and the geometry optimization of hydroxyurea, a molecule which has a significant role in the treatment of sickle-cell anaemia.
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity.

PubMed

Dral, Pavlo O

2014-03-01

The local electron affinity (EA(L)) and the local ionization energy (IE(L)) are successfully used for predicting properties of closed-shell species for drug design and for nanoelectronics. Here the respective unrestricted Hartree-Fock variants of EA(L) and IE(L), i.e., the unrestricted local electron affinity (UHF-EA(L)) and ionization energy (UHF-IE(L)), have been shown to be useful for predicting properties of open-shell species. UHF-EA(L) and UHF-IE(L) have been applied for explaining unique electronic properties of an exemplary nanomaterial carbon peapod. It is also demonstrated that UHF-EA(L) is useful for predicting and better understanding reactivity of radicals related to alkanes activation.
Timoshenko-Type Theory in the Stability Analysis of Corrugated Cylindrical Shells

NASA Astrophysics Data System (ADS)

Semenyuk, N. P.; Neskhodovskaya, N. A.

2002-06-01

A technique is proposed for stability analysis of longitudinally corrugated shells under axial compression. The technique employs the equations of the Timoshenko-type nonlinear theory of shells. The geometrical parameters of shells are specified on discrete set of points and are approximated by segments of Fourier series. Infinite systems of homogeneous algebraic equations are derived from a variational equation written in displacements to determine the critical loads and buckling modes. Specific types of corrugated isotropic metal and fiberglass shells are considered. The calculated results are compared with those obtained within the framework of the classical theory of shells. It is shown that the Timoshenko-type theory extends significantly the possibility of exact allowance for the geometrical parameters and material properties of corrugated shells compared with Kirchhoff-Love theory.
Development and Implementation of Dynamic Scripts to Execute Cycled WRF/GSI Forecasts

NASA Technical Reports Server (NTRS)

Zavodsky, Bradley; Srikishen, Jayanthi; Berndt, Emily; Li, Quanli; Watson, Leela

2014-01-01

Automating the coupling of data assimilation (DA) and modeling systems is a unique challenge in the numerical weather prediction (NWP) research community. In recent years, the Development Testbed Center (DTC) has released well-documented tools such as the Weather Research and Forecasting (WRF) model and the Gridpoint Statistical Interpolation (GSI) DA system that can be easily downloaded, installed, and run by researchers on their local systems. However, developing a coupled system in which the various preprocessing, DA, model, and postprocessing capabilities are all integrated can be labor-intensive if one has little experience with any of these individual systems. Additionally, operational modeling entities generally have specific coupling methodologies that can take time to understand and develop code to implement properly. To better enable collaborating researchers to perform modeling and DA experiments with GSI, the Short-term Prediction Research and Transition (SPoRT) Center has developed a set of Perl scripts that couple GSI and WRF in a cycling methodology consistent with the use of real-time, regional observation data from the National Centers for Environmental Prediction (NCEP)/Environmental Modeling Center (EMC). Because Perl is open source, the code can be easily downloaded and executed regardless of the user's native shell environment. This paper will provide a description of this open-source code and descriptions of a number of the use cases that have been performed by SPoRT collaborators using the scripts on different computing systems.
Rare-Earth-Free Permanent Magnets for Electrical Vehicle Motors and Wind Turbine Generators: Hexagonal Symmetry Based Materials Systems Mn-Bi and M-type Hexaferrite

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

Hong, Yang-Ki; Haskew, Timothy; Myryasov, Oleg

2014-06-05

The research we conducted focuses on the rare-earth (RE)-free permanent magnet by modeling, simulating, and synthesizing exchange coupled two-phase (hard/soft) RE-free core-shell nano-structured magnet. The RE-free magnets are made of magnetically hard core materials (high anisotropy materials including Mn-Bi-X and M-type hexaferrite) coated by soft shell materials (high magnetization materials including Fe-Co or Co). Therefore, our research helps understand the exchange coupling conditions of the core/shell magnets, interface exchange behavior between core and shell materials, formation mechanism of core/shell structures, stability conditions of core and shell materials, etc.
Zone heated diesel particulate filter electrical connection

DOEpatents

Gonze, Eugene V.; Paratore, Jr., Michael J.

2010-03-30

An electrical connection system for a particulate filter is provided. The system includes: a particulate filter (PF) disposed within an outer shell wherein the PF is segmented into a plurality of heating zones; an outer mat disposed between the particulate filter and the outer shell; an electrical connector coupled to the outer shell of the PF; and a plurality of printed circuit connections that extend along the outer surface of the PF from the electrical connector to the plurality of heating zones.
Modelling the carbon AGB star R Sculptoris. Constraining the dust properties in the detached shell based on far-infrared and sub-millimeter observations

NASA Astrophysics Data System (ADS)

Brunner, M.; Maercker, M.; Mecina, M.; Khouri, T.; Kerschbaum, F.

2018-06-01

Context. On the asymptotic giant branch (AGB), Sun-like stars lose a large portion of their mass in an intensive wind and enrich the surrounding interstellar medium with nuclear processed stellar material in the form of molecular gas and dust. For a number of carbon-rich AGB stars, thin detached shells of gas and dust have been observed. These shells are formed during brief periods of increased mass loss and expansion velocity during a thermal pulse, and open up the possibility to study the mass-loss history of thermally pulsing AGB stars. Aims: We study the properties of dust grains in the detached shell around the carbon AGB star R Scl and aim to quantify the influence of the dust grain properties on the shape of the spectral energy distribution (SED) and the derived dust shell mass. Methods: We modelled the SED of the circumstellar dust emission and compared the models to observations, including new observations of Herschel/PACS and SPIRE (infrared) and APEX/LABOCA (sub-millimeter). We derived present-day mass-loss rates and detached shell masses for a variation of dust grain properties (opacities, chemical composition, grain size, and grain geometry) to quantify the influence of changing dust properties to the derived shell mass. Results: The best-fitting mass-loss parameters are a present-day dust mass-loss rate of 2 × 10-10 M⊙ yr-1 and a detached shell dust mass of (2.9 ± 0.3) × 10-5 M⊙. Compared to similar studies, the uncertainty on the dust mass is reduced by a factor of 4. We find that the size of the grains dominates the shape of the SED, while the estimated dust shell mass is most strongly affected by the geometry of the dust grains. Additionally, we find a significant sub-millimeter excess that cannot be reproduced by any of the models, but is most likely not of thermal origin. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.
Geometric screening of core/shell hydrogel microcapsules using a tapered microchannel with interdigitated electrodes.

PubMed

Niu, Ye; Qi, Lin; Zhang, Fen; Zhao, Yi

2018-07-30

Core/shell hydrogel microcapsules attract increasing research attention due to their potentials in tissue engineering, food engineering, and drug delivery. Current approaches for generating core/shell hydrogel microcapsules suffer from large geometric variations. Geometrically defective core/shell microcapsules need to be removed before further use. High-throughput geometric characterization of such core/shell microcapsules is therefore necessary. In this work, a continuous-flow device was developed to measure the geometric properties of microcapsules with a hydrogel shell and an aqueous core. The microcapsules were pumped through a tapered microchannel patterned with an array of interdigitated microelectrodes. The geometric parameters (the shell thickness and the diameter) were derived from the displacement profiles of the microcapsules. The results show that this approach can successfully distinguish all unencapsulated microparticles. The geometric properties of core/shell microcapsules can be determined with high accuracy. The efficacy of this method was demonstrated through a drug releasing experiment where the optimization of the electrospray process based on geometric screening can lead to controlled and extended drug releasing profiles. This method does not require high-speed optical systems, simplifying the system configuration and making it an indeed miniaturized device. The throughput of up to 584 microcapsules per minute was achieved. This study provides a powerful tool for screening core/shell hydrogel microcapsules and is expected to facilitate the applications of these microcapsules in various fields. Copyright © 2018 Elsevier B.V. All rights reserved.

Distributed microscopic actuation analysis of paraboloidal membrane shells of different geometric parameters

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2018-03-01

Paraboloidal membrane shells of revolution are commonly used as key components for advanced aerospace structures and aviation mechanical systems. Due to their high flexibility and low damping property, active vibration control is of significant importance for these in-orbit membrane structures. To explore the dynamic control behavior of space flexible paraboloidal membrane shells, precision distributed actuation and control effectiveness of free-floating paraboloidal membrane shells with piezoelectric actuators are investigated. Governing equations of the shell structronic system are presented first. Then, distributed control forces and control actions are formulated. A transverse mode shape function of the paraboloidal shell based on the membrane approximation theory and specified boundary condition is assumed in the modal control force analysis. The actuator induced modal control forces on the paraboloidal shell are derived. The expressions of microscopic local modal control forces are obtained by shrinking the actuator area into infinitesimal and the four control components are investigated respectively to predict the spatial microscopic actuation behavior. Geometric parameter (height-radius ratio and shell thickness) effects on the modal actuation behavior are explored when evaluating the micro-control efficiency. Four different cases are discussed and the results reveal the fact that shallow (e.g., antennas/reflectors) and deep (e.g., rocket/missile fairing) paraboloidal shells exhibit totally different modal actuation behaviors due to their curvature differences. Analytical results in this paper can serve as guidelines for optimal actuator placement for vibration control of different paraboloidal structures.
Experimental performance investigation of a shell and tube heat exchanger by exergy based sensitivity analysis

NASA Astrophysics Data System (ADS)

Mert, Suha Orçun; Reis, Alper

2016-06-01

Heat exchangers are used extensively in many industrial branches, primarily so in chemical and energy sectors. They also have important household usage as they are used in central and local heating systems. Any betterment on heat exchangers will serve greatly in preserving our already dwindling and costly energy resources. Strong approach of exergy analysis -which helps find out where the first steps should be taken in determining sources of inefficiencies and how to remedy them- will be used as a means to this end. The maximum useful work that can be harnessed from systems relationships with its environment is defined as exergy. In this study, the inlet and outlet flow rate values of fluids and temperature of hot stream both on shell and tube parts of a shell-tube heat exchange system have been inspected and their effects on the exergy efficiency of this thermal system have been analyzed. It is seen that the combination of high tube side inlet temperature, low shell side flow rate and high tube side flow rate are found to be the optimum for this experimental system with reaching 75, 65, and 32 % efficiencies respectively. Selecting operating conditions suitable to this behavior will help to increase the overall efficiency of shell-tube heat exchange systems and cause an increment in energy conservation.
Reduction of the Radiating Sound of a Submerged Finite Cylindrical Shell Structure by Active Vibration Control

PubMed Central

Kim, Heung Soo; Sohn, Jung Woo; Jeon, Juncheol; Choi, Seung-Bok

2013-01-01

In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs) were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water. PMID:23389344
Reduction of the radiating sound of a submerged finite cylindrical shell structure by active vibration control.

PubMed

Kim, Heung Soo; Sohn, Jung Woo; Jeon, Juncheol; Choi, Seung-Bok

2013-02-06

In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs) were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water.
Aquatic Plant Control Research Program. Large-Scale Operations Management Test of Use of the White Amur for Control of Problem Aquatic Plants. The Herpetofauna of Lake Conway: Species Accounts.

DTIC Science & Technology

1983-07-01

complex suite of physiological and 39 respiratory adaptations (Ultch 1976) enable this species to occupy both open water and littoral zone environments...be an adaptation to avoid fish predation on juveniles in open water and may explain the spring peak in funnel trap captures near shore (Fig. 10). 79...population of C. picta probably is not established on Lake Conway. The one collected individual 103 defecated gastropod (Viviparous sp.) shells and
Gas turbine blade with intra-span snubber

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

Merrill, Gary B.; Mayer, Clinton

2014-07-29

A gas turbine blade (10) including a hollow mid-span snubber (16). The snubber is affixed to the airfoil portion (14) of the blade by a fastener (20) passing through an opening (24) cast into the surface (22) of the blade. The opening is defined during an investment casting process by a ceramic pedestal (38) which is positioned between a ceramic core (32) and a surrounding ceramic casting shell (48). The pedestal provides mechanical support for the ceramic core during both wax and molten metal injection steps of the investment casting process.
HER2 Targeted Breast Cancer Therapy with Switchable "Off/On" Multifunctional "Smart" Magnetic Polymer Core-Shell Nanocomposites.

PubMed

Vivek, Raju; Thangam, Ramar; Kumar, Selvaraj Rajesh; Rejeeth, Chandrababu; Kumar, Gopal Senthil; Sivasubramanian, Srinivasan; Vincent, Savariar; Gopi, Dhanaraj; Kannan, Soundarapandian

2016-01-27

Multifunctional magnetic polymer nanocombinations are gaining importance in cancer nanotheranostics due to their safety and their potential in delivering targeted functions. Herein, we report a novel multifunctional core-shell magnetic polymer therapeutic nanocomposites (NCs) exhibiting pH dependent "Off-On" release of drug against breast cancer cells. The NCs are intact in blood circulation ("Off" state), i.e., at physiological pH, whereas activated ("On" state) at intracellular acidic pH environment of the targeted breast cancer cells. The NCs are prepared by coating the cannonball (iron nanocore) with hydrophobic nanopockets of pH-responsive poly(d,l-lactic-co-glycolic acid) (PLGA) polymer nanoshell that allows efficient loading of therapeutics. Further, the nanocore-polymer shell is stabilized by poly(vinylpyrrolidone) (PVP) and functionalized with a targeting HER2 ligand. The prepared Her-Fe3O4@PLGA-PVP nanocomposites facilitate packing of anticancer drug (Tamoxifen) without premature release in the bloodstream, recognizing the target cells through binding of Herceptin antibody to HER2, a cell surface receptor expressed by breast cancer cells to promote HER2 receptor mediated endocytosis and finally releasing the drug at the intracellular site of tumor cells ("On" state) to induce apoptosis. The therapeutic efficiency of hemo/cytocompatible NCs drug delivery system (DDS) in terms of targeted delivery and sustained release of therapeutic agent against breast cancer cells was substantiated by in vitro and in vivo studies. The multifunctional properties of Her-Tam-Fe3O4@PLGA-PVP NCs may open up new avenues in cancer therapy through overcoming the limitations of conventional cancer therapy.
Experiments on vibration control of a piezoelectric laminated paraboloidal shell

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2017-01-01

A paraboloidal shell plays a key role in aerospace and optical structural systems applied to large optical reflector, communications antenna, rocket fairing, missile radome, etc. Due to the complexity of analytical procedures, an experimental study of active vibration control of a piezoelectric laminated paraboloidal shell by positive position feedback is carried out. Sixteen PVDF patches are laminated inside and outside of the shell, in which eight of them are used as sensors and eight as actuators to control the vibration of the first two natural modes. Lower natural frequencies and vibration modes of the paraboloidal shell are obtained via the frequency response function analysis by Modal VIEW software. A mathematical model of the control system is formulated by means of parameter identification. The first shell mode is controlled as well as coupled the first and second modes based on the positive position feedback (PPF) algorithm. To minimize the control energy consumption in orbit, an adaptive modal control method is developed in this study by using the PPF in laboratory experiments. The control system collects vibration signals from the piezoelectric sensors to identify location(s) of the largest vibration amplitudes and then select the best two from eight PVDF actuators to apply control forces so that the modal vibration suppression could be accomplished adaptively and effectively.
Managing a Real-Time Embedded Linux Platform with Buildroot

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

Diamond, J.; Martin, K.

2015-01-01

Developers of real-time embedded software often need to build the operating system, kernel, tools and supporting applications from source to work with the differences in their hardware configuration. The first attempts to introduce Linux-based real-time embedded systems into the Fermilab accelerator controls system used this approach but it was found to be time-consuming, difficult to maintain and difficult to adapt to different hardware configurations. Buildroot is an open source build system with a menu-driven configuration tool (similar to the Linux kernel build system) that automates this process. A customized Buildroot [1] system has been developed for use in the Fermilabmore » accelerator controls system that includes several hardware configuration profiles (including Intel, ARM and PowerPC) and packages for Fermilab support software. A bootable image file is produced containing the Linux kernel, shell and supporting software suite that varies from 3 to 20 megabytes large – ideal for network booting. The result is a platform that is easier to maintain and deploy in diverse hardware configurations« less
Using OpenSSH to secure mobile LAN network traffic

NASA Astrophysics Data System (ADS)

Luu, Brian B.; Gopaul, Richard D.

2002-08-01

Mobile Internet Protocol (IP) Local Area Network (LAN) is a technique, developed by the U.S. Army Research Laboratory, which allows a LAN to be IP mobile when attaching to a foreign IP-based network and using this network as a means to retain connectivity to its home network. In this paper, we describe a technique that uses Open Secure Shell (OpenSSH) software to ensure secure, encrypted transmission of a mobile LAN's network traffic. Whenever a mobile LAN, implemented with Mobile IP LAN, moves to a foreign network, its gateway (router) obtains an IP address from the new network. IP tunnels, using IP encapsulation, are then established from the gateway through the foreign network to a home agent on its home network. These tunnels provide a virtual two-way connection to the home network for the mobile LAN as if the LAN were connected directly to its home network. Hence, when IP mobile, a mobile LAN's tunneled network traffic must traverse one or more foreign networks that may not be trusted. This traffic could be subject to eavesdropping, interception, modification, or redirection by malicious nodes in these foreign networks. To protect network traffic passing through the tunnels, OpenSSH is used as a means of encryption because it prevents surveillance, modification, and redirection of mobile LAN traffic passing across foreign networks. Since the software is found in the public domain, is available for most current operating systems, and is commonly used to provide secure network communications, OpenSSH is the software of choice.
Quantum funneling in blended multi-band gap core/shell colloidal quantum dot solar cells

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

Neo, Darren C. J.; Assender, Hazel E.; Watt, Andrew A. R., E-mail: Andrew.watt@materials.ox.ac.uk

2015-09-07

Multi-band gap heterojunction solar cells fabricated from a blend of 1.2 eV and 1.4 eV PbS colloidal quantum dots (CQDs) show poor device performance due to non-radiative recombination. To overcome this, a CdS shell is epitaxially formed around the PbS core using cation exchange. From steady state and transient photoluminescence measurements, we understand the nature of charge transfer between these quantum dots. Photoluminescence decay lifetimes are much longer in the PbS/CdS core/shell blend compared to PbS only, explained by a reduction in non-radiative recombination resulting from CdS surface passivation. PbS/CdS heterojunction devices sustain a higher open-circuit voltage and lower reverse saturation currentmore » as compared to PbS-only devices, implying lower recombination rates. Further device performance enhancement is attained by modifying the composition profile of the CQD species in the absorbing layer resulting in a three dimensional quantum cascade structure.« less
Shell stability analysis in a computer aided engineering (CAE) environment

NASA Technical Reports Server (NTRS)

Arbocz, J.; Hol, J. M. A. M.

1993-01-01

The development of 'DISDECO', the Delft Interactive Shell DEsign COde is described. The purpose of this project is to make the accumulated theoretical, numerical and practical knowledge of the last 25 years or so readily accessible to users interested in the analysis of buckling sensitive structures. With this open ended, hierarchical, interactive computer code the user can access from his workstation successively programs of increasing complexity. The computational modules currently operational in DISDECO provide the prospective user with facilities to calculate the critical buckling loads of stiffened anisotropic shells under combined loading, to investigate the effects the various types of boundary conditions will have on the critical load, and to get a complete picture of the degrading effects the different shapes of possible initial imperfections might cause, all in one interactive session. Once a design is finalized, its collapse load can be verified by running a large refined model remotely from behind the workstation with one of the current generation 2-dimensional codes, with advanced capabilities to handle both geometric and material nonlinearities.
Template-free synthesis of ordered ZnO@ZnS core-shell arrays for high performance supercapacitors.

PubMed

Yan, Hailong; Li, Tong; Lu, Yang; Cheng, Jinbing; Peng, Tao; Xu, Jinyou; Yang, Linying; Hua, Xiangqiang; Liu, Yunxin; Luo, Yongsong

2016-11-28

In this article, ordered ZnO@ZnS core-shell structures have been produced on a stainless mesh by a two-step approach without using a template. ZnO nanorods fabricated by a chemical vapor method are transferred into a 50 ml autoclave for a second stage ion-exchange reaction followed by heating at 120 °C for 4-16 h. The ZnO core is prepared as the conducting channel and ZnS as the active material. Such unique architecture exhibits remarkable electrochemical performance with high capacitance and desirable cycle life. When evaluating as the electrode for supercapacitors, the ZnO@ZnS core-shell structure delivers a high specific capacitance of 603.8 F g -1 at a current density of 2 A g -1 , with 9.4% capacitance loss after cycling 3000 times. The fabrication strategy presented here is simple and cost-effective, which can open new avenues for large-scale applications of the novel materials in energy storage.
Bidirectional Photoswitching via Alternating NIR and UV Irradiation on a Core-Shell UCNP-SCO Nanosphere.

PubMed

Luo, Yang-Hui; Wang, Jing-Wen; Wang, Wen; He, Xiao-Tong; Hong, Dan-Li; Chen, Chen; Xu, Tao; Shao, Qiyue; Sun, Bai-Wang

2018-05-16

Bidirectional photoswitching of molecular materials under ambient condition is of significant importance. Herein, we present for the first time that a core-shell UCNP-SCO nanosphere (UCNP = upconversion nanophosphor, SCO = spin crossover), which was composed of a UCNP core (NaYF 4 : 20 mol % Yb 3+ , 1 mol % Er 3+ ) and an SCO iron(II) shell ([Fe(H 2 Bpz) 2 (bipy-COOH)], H 2 Bpz = dihydrobis(1-pyrazolyl)borate, bipy-COOH = 4,4'-dicarboxy-2,2'-bipyridine), can be reversibly photoswitched between the high-spin and low-spin states at room temperature in the solid state, via alternating irradiation with near-infrared (λ = 980 nm) and ultraviolet (λ = 310 nm) light. What's more, this reversible spin-state switching was accompanied by a variation of fluorescent spectrum and dielectric constants. The strategy here, that is, integrating the SCO iron(II) complex into a UCNP-SCO nanosphere for molecular photoswitching, may open a new area in the development of photocontrolled molecular devices.
Supramolecular core-shell nanoparticles for photoconductive device applications

NASA Astrophysics Data System (ADS)

Cheng, Chih-Chia; Chen, Jem-Kun; Shieh, Yeong-Tarng; Lee, Duu-Jong

2016-08-01

We report a breakthrough discovery involving supramolecular-based strategies to construct novel core-shell heterojunction nanoparticles with hydrophilic adenine-functionalized polythiophene (PAT) as the core and hydrophobic phenyl-C61-butyric acid methyl ester (PCBM) as the shell, which enables the conception of new functional supramolecular assemblies for constructing functional nanomaterials for applications in optoelectronic devices. The generated nanoparticles exhibit uniform spherical shape, well-controlled tuning of particle size with narrow size distributions, and excellent electrochemical stability in solution and the solid state owing to highly efficient energy transfer from PAT to PCBM. When the PAT/PCBM nanoparticles were fabricated into a photoconducting layer in an electronic device, the resulting device showed excellent electric conduction characteristics, including an electrically-tunable voltage-controlled switch, and high short-circuit current and open-circuit voltage. These observations demonstrate how the self-assembly of PAT/PCBM into specific nanostructures may help to promote efficient charge generation and transport processes, suggesting potential for a wide variety of applications as a promising candidate material for bulk heterojunction polymer devices.
Semiclassical S-matrix for black holes

DOE PAGES

Bezrukov, Fedor; Levkov, Dmitry; Sibiryakov, Sergey

2015-12-01

In this study, we propose a semiclassical method to calculate S-matrix elements for two-stage gravitational transitions involving matter collapse into a black hole and evaporation of the latter. The method consistently incorporates back-reaction of the collapsing and emitted quanta on the metric. We illustrate the method in several toy models describing spherical self-gravitating shells in asymptotically flat and AdS space-times. We find that electrically neutral shells reflect via the above collapse-evaporation process with probability exp(–B), where B is the Bekenstein-Hawking entropy of the intermediate black hole. This is consistent with interpretation of exp(B) as the number of black hole states.more » The same expression for the probability is obtained in the case of charged shells if one takes into account instability of the Cauchy horizon of the intermediate Reissner-Nordström black hole. As a result, our semiclassical method opens a new systematic approach to the gravitational S-matrix in the non-perturbative regime.« less
The structure and the formation of egg shells in the parthenogenetic species Dactylobiotus dispar Murray, 1907 (Tardigrada: Eutardigrada).

PubMed

Poprawa, Izabela

2005-01-01

The eggs of Dactylobiotus dispar, similar to other Tardigrada eggs, are covered with two shells: the vitelline envelope and the chorion. Ultrastructural studies have shown that the oocyte actively participates in the formation of both shells. The process of egg capsule formation begins at the midpoint of vitellogenesis. The chorion at first appears as isolated cones resulting from the exocytotic activity of the oocyte and the ovarian epithelium. Subsequently, connections between the cones are formed. Three layers can be distinguished in the completely developed chorion: (1) the inner layer of medium electron density; (2) the middle, labyrinthine layer; (3) the outer layer of medium electron density with cones (future conical processes). After chorion formation, a vitelline envelope is secreted by the oocyte. The Dactylobiotus dispar egg is covered with small, conical processes with hooked tips. The surface of the chorion is covered with a mesh-like network consisting of elongated interstices. The egg capsule has no micropylar opening.
7 CFR 51.1995 - U.S. No. 1.

Code of Federal Regulations, 2012 CFR

2012-01-01

...) Well formed; and, (2) Clean and bright. (3) Free from: (i) Blanks; and, (ii) Broken or split shells. (4... minimum diameter, minimum and maximum diameters, or in accordance with one of the size classifications in Table I. Table I Size classifications Maximum size—Will pass through a round opening of the following...
Culture and Sustainability: Lessons from the Oyster and Other Metaphors

ERIC Educational Resources Information Center

Galloway, Vicki

2015-01-01

Consider the oyster. Like all good metaphors, it has done some morphing since the days of Shakespeare's "Merry Wives of Windsor." Newer bands of shell material have repainted the mollusk metaphor, transforming it from ostracism, opportunism, and exploitation to openness, opportunity and exploration, and thus an apt symbol for the…
DNA cytoskeleton for stabilizing artificial cells.

PubMed

Kurokawa, Chikako; Fujiwara, Kei; Morita, Masamune; Kawamata, Ibuki; Kawagishi, Yui; Sakai, Atsushi; Murayama, Yoshihiro; Nomura, Shin-Ichiro M; Murata, Satoshi; Takinoue, Masahiro; Yanagisawa, Miho

2017-07-11

Cell-sized liposomes and droplets coated with lipid layers have been used as platforms for understanding live cells, constructing artificial cells, and implementing functional biomedical tools such as biosensing platforms and drug delivery systems. However, these systems are very fragile, which results from the absence of cytoskeletons in these systems. Here, we construct an artificial cytoskeleton using DNA nanostructures. The designed DNA oligomers form a Y-shaped nanostructure and connect to each other with their complementary sticky ends to form networks. To undercoat lipid membranes with this DNA network, we used cationic lipids that attract negatively charged DNA. By encapsulating the DNA into the droplets, we successfully created a DNA shell underneath the membrane. The DNA shells increased interfacial tension, elastic modulus, and shear modulus of the droplet surface, consequently stabilizing the lipid droplets. Such drastic changes in stability were detected only when the DNA shell was in the gel phase. Furthermore, we demonstrate that liposomes with the DNA gel shell are substantially tolerant against outer osmotic shock. These results clearly show the DNA gel shell is a stabilizer of the lipid membrane akin to the cytoskeleton in live cells.

3D Study of the Morphology and Dynamics of Zeolite Nucleation.

PubMed

Melinte, Georgian; Georgieva, Veselina; Springuel-Huet, Marie-Anne; Nossov, Andreï; Ersen, Ovidiu; Guenneau, Flavien; Gedeon, Antoine; Palčić, Ana; Bozhilov, Krassimir N; Pham-Huu, Cuong; Qiu, Shilun; Mintova, Svetlana; Valtchev, Valentin

2015-12-07

The principle aspects and constraints of the dynamics and kinetics of zeolite nucleation in hydrogel systems are analyzed on the basis of a model Na-rich aluminosilicate system. A detailed time-series EMT-type zeolite crystallization study in the model hydrogel system was performed to elucidate the topological and temporal aspects of zeolite nucleation. A comprehensive set of analytical tools and methods was employed to analyze the gel evolution and complement the primary methods of transmission electron microscopy (TEM) and nuclear magnetic resonance (NMR) spectroscopy. TEM tomography reveals that the initial gel particles exhibit a core-shell structure. Zeolite nucleation is topologically limited to this shell structure and the kinetics of nucleation is controlled by the shell integrity. The induction period extends to the moment when the shell is consumed and the bulk solution can react with the core of the gel particles. These new findings, in particular the importance of the gel particle shell in zeolite nucleation, can be used to control the growth process and properties of zeolites formed in hydrogels. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Stability of dendriplexes formed by anti-HIV genetic material and poly(propylene imine) dendrimers in the presence of glucosaminoglycans.

PubMed

Szewczyk, Michal; Drzewinska, Joanna; Dzmitruk, Volha; Shcharbin, Dzmitry; Klajnert, Barbara; Appelhans, Dietmar; Bryszewska, Maria

2012-12-20

There are several barriers to the application of dendriplexes formed by poly(propylene imine) dendrimers and genetic material for gene therapy. One limitation is their interaction with extracellular matrix components such as glucosaminoglycans. These can displace the genetic material from the dendriplexes, affecting their transfection activity. In this study, we analyzed the interaction between dendriplexes and the four main glucosaminoglycans (heparin, heparan sulfate, chondroitin sulfate, and hyaluronic acid) by fluorescence polarization and gel electrophoresis. Dendriplexes were formed by combining three anti-HIV antisense oligodeoxynucleotides with three poly(propylene imine) dendrimers of the fourth generation: unmodified and partially modified with maltose and maltotriose (open shell glycodendrimers). The data showed that the effect of glucosaminoglycans on dendriplexes depends on the glucosaminoglycan type and the oligosaccharide serving as the surface group of the dendrimer. Heparin at physiological concentrations destroys dendriplexes formed by open shell glycodendrimers, but dendriplexes based on unmodified poly(propylene imine) dendrimers are stable in its presence. The other glucosaminoglycans at physiological concentrations cannot destroy dendriplexes formed by any of the dendrimers studied.
Study of Shell Zone Formation in Lithographic and Anodizing Quality Aluminum Alloys: Experimental and Numerical Approach

NASA Astrophysics Data System (ADS)

Brochu, Christine; Larouche, André; Hark, Robert

Shell thickness is an important quality factor for lithographic and anodizing quality aluminum alloys. Increasing pressure is placed on casting plants to produce a thinner shell zone for these alloys. This study, based on plant trials and mathematical modelling highlights the most significant parameters influencing shell zone formation. Results obtained show the importance of metal temperature and distribution and mould metal level on shell zone formation. As an answer to specific plant problems, this study led to the development of improved metal distribution systems for DC casting of litho and anodizing quality alloys.
The use of nutshell carbons in drinking water filters for removal of trace metals.

PubMed

Ahmedna, Mohamed; Marshall, Wayne E; Husseiny, Abdo A; Rao, Ramu M; Goktepe, Ipek

2004-02-01

Filtration of drinking water by point-of-use (POU) or point-of-entry (POE) systems is becoming increasingly popular in the United States. Drinking water is filtered to remove both organic and inorganic contaminants. The objective of this study was to evaluate the use of granular activated carbon from nutshells (almond, English walnut, pecan) in a POU water filtration system to determine its effectiveness in removing select, potentially toxic metal ions, namely, copper (Cu2+), lead (Pb2+) or zinc (Zn2+) found in drinking water. The nutshell-based carbon system was designated "Envirofilter" and was compared to four commercial POU systems with brand names of BRITA, Omni Filter, PUR and Teledyne Water Pik. Eight prototype "Envirofilters", consisting of individual or binary mixtures of carbons made from acid-activated almond or pecan shells and steam-activated pecan or walnut shells were constructed and evaluated for adsorption of the three metal ions. The results indicated that a binary mixture of carbons from acid-activated almond and either steam-activated pecan or walnut shells were the most effective in removing these metals from drinking water of all the POU systems evaluated. Binary mixtures of acid-activated almond shell-based carbon with either steam-activated pecan shell- or walnut shell-based carbon removed nearly 100% of lead ion, 90-95% of copper ion and 80-90% of zinc ion. Overall the performance data on the "Envirofilters" suggest that these prototypes require less carbon than commercial filters to achieve the same metal adsorption efficiency and may also be a less expensive product.
[Cooling shell in renal transplantation. Thermometric evaluation of a prototype].

PubMed

Desgrandchamps, F; Eugene, M; Tuchschmid, Y; Muller, F; Teillac, P; Idatte, J M; Le Duc, A

1996-02-01

We have developed a cooling system for renal transplants designed to eliminate the second period of warm ischaemia corresponding to the vascular anastomosis phase of renal transplantation. This is an autonomous and independent system which forms a shell around the transplant. Following application of the system, cooling is achieved by refrigeration of a Multitherm sponge contained in the wall of the shell. The thermometric characteristics of a prototype were evaluated in vitro and in vivo in pigs. This system allows the kidney to be preserved at a temperature of less than 10 degrees C for 1 hour without inducing any risk of lesions of the renal surface. Human applications should be developed in the near future.
Characterization of multilayer coated replicated Wolter optics for imaging x-ray emission from pulsed power

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

Ames, Andrew; Ampleford, David; Bourdon, Chris

Here, we have developed a process for indirectly coating small diameter electroformed nickel replicated optics with multilayers to increase their response at high energy (i.e. >10 keV). The ability to fabricate small diameter multilayer-coated full-shell Wolter X-ray optics with narrow bandpass opens the door to several applications within astronomy and also provides a path for cross-fertilization to other fields. We report on the characterization and evaluation of the first two prototype X-ray Wolter optics to be delivered to the Z Pulsed Power Facility at Sandia National Laboratories. The intent is to develop and field several optics as part of anmore » imaging system with targeted spectral ranges.« less
Characterization of multilayer coated replicated Wolter optics for imaging x-ray emission from pulsed power

DOE PAGES

Ames, Andrew; Ampleford, David; Bourdon, Chris; ...

2017-08-29

Here, we have developed a process for indirectly coating small diameter electroformed nickel replicated optics with multilayers to increase their response at high energy (i.e. >10 keV). The ability to fabricate small diameter multilayer-coated full-shell Wolter X-ray optics with narrow bandpass opens the door to several applications within astronomy and also provides a path for cross-fertilization to other fields. We report on the characterization and evaluation of the first two prototype X-ray Wolter optics to be delivered to the Z Pulsed Power Facility at Sandia National Laboratories. The intent is to develop and field several optics as part of anmore » imaging system with targeted spectral ranges.« less
Characterization of multilayer coated replicated Wolter optics for imaging x-ray emission from pulsed power

NASA Astrophysics Data System (ADS)

Ames, A.; Ampleford, D.; Bourdon, C.; Bruni, R.; Kilaru, K.; Kozioziemski, B.; Pivovaroff, M.; Ramsey, B.; Romaine, S.; Vogel, J.; Walton, C.; Wu, M.

2017-08-01

We have developed a process for indirectly coating arbitrarily small diameter electroformed nickel replicated optics with multilayers to increase their response at high energy (i.e. >10 keV). The ability to fabricate small diameter multilayer coated full shell Wolter X-ray optics with narrow bandpass opens the door to several applications within astronomy and also provides a path for cross-fertilization to other fields. We report on the characterization and evaluation of the first two prototype X-ray Wolter optics to be delivered to the Z Pulsed Power Facility at Sandia National Laboratories. The intent is to develop and field several optics as part of an imaging system with targeted spectral ranges.
On-Demand Single Photons with High Extraction Efficiency and Near-Unity Indistinguishability from a Resonantly Driven Quantum Dot in a Micropillar.

PubMed

Ding, Xing; He, Yu; Duan, Z-C; Gregersen, Niels; Chen, M-C; Unsleber, S; Maier, S; Schneider, Christian; Kamp, Martin; Höfling, Sven; Lu, Chao-Yang; Pan, Jian-Wei

2016-01-15

Scalable photonic quantum technologies require on-demand single-photon sources with simultaneously high levels of purity, indistinguishability, and efficiency. These key features, however, have only been demonstrated separately in previous experiments. Here, by s-shell pulsed resonant excitation of a Purcell-enhanced quantum dot-micropillar system, we deterministically generate resonance fluorescence single photons which, at π pulse excitation, have an extraction efficiency of 66%, single-photon purity of 99.1%, and photon indistinguishability of 98.5%. Such a single-photon source for the first time combines the features of high efficiency and near-perfect levels of purity and indistinguishabilty, and thus opens the way to multiphoton experiments with semiconductor quantum dots.
Collapsing shells and black holes: a quantum analysis

NASA Astrophysics Data System (ADS)

Leal, P.; Bernardini, A. E.; Bertolami, O.

2018-06-01

The quantization of a spherically symmetric null shells is performed and extended to the framework of phase-space noncommutative (NC) quantum mechanics. This shell is considered to be inside a black hole event horizon. The encountered properties are investigated making use of the Israel junction conditions on the shell, considering that it is the boundary between two spherically symmetric spacetimes. Using this method, and considering two different Kantowski–Sachs spacetimes as a representation for the Schwarzschild spacetime, the relevant quantities on the shell are computed, such as its stress-energy tensor and the action for the whole spacetime. From the obtained action, the Wheeler–deWitt equation is deduced in order to provide the quantum framework for the system. Solutions for the wave function of the system are found on both the commutative and NC scenarios. It is shown that, on the commutative version, the wave function has a purely oscillatory behavior in the interior of the shell. In the NC setting, it is shown that the wave function vanishes at the singularity, as well as, at the event horizon of the black hole.
Sr/Ca and Mg/Ca in Glycymeris glycymeris (Bivalvia) shells from the Iberian upwelling system: Ontogeny and environmental control

NASA Astrophysics Data System (ADS)

Freitas, Pedro; Richardson, Christopher; Chenery, Simon; Monteiro, Carlos; Butler, Paul; Reynolds, David; Scourse, James; Gaspar, Miguel

2017-04-01

Bivalve shells have a great potential as high-resolution geochemical proxy archives of marine environmental conditions. In addition, sclerochronology of long-lived bivalve species (e.g. Arctica islandica) provides a timeline of absolutely dated shell material for geochemical analysis that can extend into the past beyond the lifetime of single individuals through the use of replicated crossmatched centennial to millennial chronologies. However, the interpretation of such records remains extremely challenging and complex, with multiple environmental and biological processes affecting element incorporation in the shell (e.g. crystal fabrics, organic matrix, biomineralization mechanisms and physiological processes). As a result, the effective use of bivalve shell elemental/Ca ratios as palaeoenvironmental proxies has been limited, often to species-specific applications or applications restricted to particular environmental settings. The dog-cockle, Glycymeris glycymeris, is a relatively long-lived bivalve (up to 200 years) that occurs in coarse-grained subtidal sediments of coastal shelf seas of Europe and North West Africa. Glycymeris glycymeris shells provide a valuable, albeit not fully explored, archive to reconstruct past environmental variability in an area lacking sclerochronological studies due to the rarity of long-lived bivalves and lack of coral reefs. In this study, we evaluate the potential of Sr/Ca and Mg/Ca ratios in G. glycymeris shells as geochemical proxies of upwelling conditions in the Iberian Upwelling System, the northern section of the Canary Current Eastern Boundary Upwelling System. Sr/Ca and Mg/Ca generally co-varied significantly and a clear ontogenetic, non-environmental related change in Sr/Ca and Ba/Ca variability was observed. High Sr/Ca and Mg/Ca ratios in older shells (> 10 years old) were found to be associated with the occurrence of growth lines deposited during the winter reduction in shell growth. Nevertheless, Sr/Ca and Mg/Ca variation in older shells was synchronous with contemporary environmental conditions, i.e. upwelling intensity and salinity. The use of Sr or Mg in G. glycymeris shells as valid geochemical environmental proxies in the Iberian Upwelling System remains complex and requires further research to unravel environmental and physiological/biomineralization controls. This study was financed by the Portuguese Fundação para a Ciência e Tecnologia (FCT) GLYCY Project (contract PTDC/AAC-CLI/118003/2010) and a sabbatical grant to PSF (Ref: SFRH/BSAB/127786/2016), co-supported by POCH and the European Social Fund. Funding for consumable costs was provided by Bangor University.
Engineering change in global climate

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

Schneider, S.H.

1996-12-31

{open_quotes}With increased public focus on global warming and in the wake of the intense heat waves, drought, fires, and super-hurricanes that occurred in 1988 and 1989, interest in geoengineering has surged,{close_quotes} says Stephen H. Schneider, professor of biological science at Stanford University in Stanford, California. One scheme set forth in a National Research Council report proposes using 16-inch naval guns to fire aerosol shells into the stratosphere in hopes of offsetting {open_quotes}the radiative effects of increasing carbon dioxide,{close_quotes} Schneider says. Schneider, however, would prefer that we {open_quotes}seek measures that can cure our global {open_quote}addiction{close_quote} to polluting practices.{close_quotes} Rather than playingmore » God, he says we should {open_quotes}stick to being human and pursue problem - solving methods currently within our grasp.{close_quotes} Such strategies include efforts to promote energy efficiency and reduce our reliance on automobiles.« less
Water geochemistry of shallow lakes from the southeastern Pampa plain, Argentina and their implications on mollusk shells preservation.

PubMed

Cristini, Paula A; Tietze, Eleonor; De Francesco, Claudio G; Martínez, Daniel E

2017-12-15

A seasonal sampling of sediments, column and interstitial water for physico-chemical analysis were performed in littoral and open water areas in three freshwater shallow lakes (Nahuel Rucá, Las Mostazas and Los Carpinchos) from Southeastern Pampa plain, Argentina. The main objective of the present study is to evaluate how the characteristics of the depositional environments could be affecting mollusk shell preservation. These lakes are very shallow (2m) and are characterized by an extensive littoral area, dominated by the emergent macrophyte Schoenoplectus californicus, which forms a complete ring around the lake, and an open water area, in general free of vegetation. Five samples of sediments in each compartment were extracted for analysis of pH, moisture, organic matter and carbonates content using a gravity corer, while five samples from column and interstitial water were extracted for chemical analysis (pH, conductivity, major ions, minor ions and hardness). Besides, calcite and aragonite saturation indices and the redox potential were calculated for each lake. The results show the significant impact of water chemistry and redox conditions on the preservation potential of freshwater mollusk and consequently in the quality of paleonvironmental reconstruction based on the biological record from the study region. The higher concentration of organic matter and lower pH registered in the littoral area, mainly during warm months (autumn and summer), suggest worst environments for mollusk preservation, compared to open waters. Moreover, water geochemistry analysis showed aragonite and calcite indices near equilibrium or slightly subsaturated in interstitial water associated with more acid pHs, while column water is strongly oversaturated related to alkaline pHs. These results suggest that carbonate remains within sediments will be subject to dissolution affecting negatively their preservation potential. However, mollusk shells in contact with the column water are not expected to be dissolved. Copyright © 2017 Elsevier B.V. All rights reserved.
Synthesis, structure, and bonding of two lanthanum indium germanides with novel structures and properties

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

Guloy, A.M.; Corbett, J.D.

1996-04-24

The new tetragonal phases La{sub 3}In{sub 4}Ge and La{sub 3}InGe are obtained from high-temperature reactions of the elements in welded Ta followed by annealing. The structures of both were established by single-crystal X-ray diffraction in tetragonal space group I4/mcm (Z = 4 and 16, {alpha} = 8.5165(3) and 12.3083(2) {Angstrom}, c = 11.9024(4) and 16.0776(4) {Angstrom}, respectively). La{sub 3}In{sub 4}Ge contains layers or slabs of three-connected indium built of puckered 8-rings and 4-rings, or of squashed tetrahedra ({open_quotes}butterflies{close_quotes}) interlinked at all vertices, and these are separated by layers of La and isolated Ge. The phase is deficient of being amore » Zintl phase by three electrons per formula unit and is better described in terms of an alternate optimized and delocalized bonding picture and an open-shell metallic better described in terms of an alternate optimized and delocalized bonding picture and an open-shell metallic behavior for the In slabs. The more complex La{sub 3}InGe, isostructural with Gd{sub 3}Ga{sub 2}, is also layered. This phase contains pairs of mixed-occupancy (0.75 In, 0.25 Ge) sites separated by 3.020 {Angstrom}, as well as isolated In and Ge atoms. The former appear to be fully reduced closed-shell atoms (relative to the bonded Ga dimers in Gd{sub 3}Ga{sub 2}) that are held in somewhat close proximity by cation matrix effects. The compound appears to be semiconducting and thus is a classical Zintl phase, (La{sup +3}){sub 3}In{sup {minus}5}Ge{sup {minus}4} in the simplest oxidation state notation. High Coulomb energies are presumably important for the nature of the bonding and the stabilities of both compounds.« less
Blackbody Cavity for Calibrations at 200 to 273 K

NASA Technical Reports Server (NTRS)

Howell, Dane; Ryan, Robert; Ryan, Jim; Henderson, Doug; Clayton, Larry

2004-01-01

A laboratory blackbody cavity has been designed and built for calibrating infrared radiometers used to measure radiant temperatures in the range from about 200 to about 273 K. In this below-room-temperature range, scattering of background infrared radiation from room-temperature surfaces could, potentially, contribute significantly to the spectral radiance of the blackbody cavity, thereby contributing a significant error to the radiant temperature used as the calibration value. The present blackbody cavity is of an established type in which multiple reflections from a combination of conical and cylindrical black-coated walls are exploited to obtain an effective emissivity greater than the emissivity value of the coating material on a flat exposed surface. The coating material in this case is a flat black paint that has an emissivity of approximately of 0.91 in the thermal spectral range and was selected over other, higher-emissivity materials because of its ability to withstand thermal cycling. We found many black coatings cracked and flaked after thermal cycling due to differences in the coefficient of expansion differences. On the basis of theoretical calculations, the effective emissivity is expected to approach 0.999. The cylindrical/conical shell enclosing the cavity is machined from copper, which is chosen for its high thermal conductivity. In use, the shell is oriented vertically, open end facing up, and inserted in a Dewar flask filled with isopropyl alcohol/dry-ice slush. A flange at the open end of the shell is supported by a thermally insulating ring on the lip of the Dewar flask. The slush cools the shell (and thus the black-body cavity) to the desired temperature. Typically, the slush starts at a temperature of about 194 K. The slush is stirred and warmed by bubbling dry air or nitrogen through it, thereby gradually increasing the temperature through the aforementioned calibration range during an interval of several hours. The temperature of the slush is monitored by use of a precise thermocouple probe.
Shell structure and distribution of Cloudina, a potential index fossil for the terminal Proterozoic

NASA Technical Reports Server (NTRS)

Grant, S. W.; Knoll, A. H. (Principal Investigator)

1990-01-01

Cloudina-bearing biosparites and biomicrites in the lower part of the Nama Group, Namibia, contain a wide morphological diversity of shell fragments that can all be attributed to the two named species C. hartmannae and C. riemkeae. The curved to sinuous tubular shells of Cloudina were multi-layered. Each shell layer was 8 to 50 micrometers thick and in the form of a slightly flaring tube with one end open and the other closed. Growth appears to have been periodic with successive shell layers forming within older layers. Each added layer was slightly elevated from the previous layer at the proximal end and was asymmetrically placed within the older layer so that only a portion of the new shell layer was fused to the previous layer. This type of growth left a relatively large unminerialized area between the shell layers which was often partially or fully occluded by early marine cements. The thin shell layers exhibit both plastic and brittle deformation and were likely formed of a rigid CaCO3-impregnated organic-rich material. Often the shell layers are preferentially dolomitized suggesting an original mineralogy of high-magnesian calcite. Both species in the Nama Group formed thickets, or perhaps bioherms, and this sedentary and gregarious habit suggests that Cloudina was probably a filter-feeding metazoan of at least a cnidarian grade of organization. The unusual shell structure of Cloudina gives rise to a characteristic suite of taphonomic and diagenetic features that can be used to identify Cloudina-bearing deposits within the Nama Group and in other terminal Proterozoic deposits around the world. Species of Cloudina occur in limestones from Brazil, Spain, China, and Oman in sequences consistent with a latest Proterozoic age assignment. In addition, supposed lower Cambrian, pre-trilobitic, shelly fossils from northwest Mexico and the White-Inyo Mountains in California and Nevada, including Sinotubulites, Nevadatubulus, and Wyattia, are all either closely related to or con-generic with Cloudina. Hence, it is probable that these outcrops are latest Proterozoic in age, and that Cloudina or Cloudina-like organisms were widely distributed at that time. It is possible, moreover, to suggest that metazoan biomineralization occurred on a global scale by the latest Proterozoic, at the same time that evidence for complex multicellularity and locomotion in animals appears in siliciclastic "Ediacaran" rocks in the form of body and trace fossils.
Deformation and stress response of composite laminated shells under internal pressure

NASA Technical Reports Server (NTRS)

Yuan, F. G.

1991-01-01

This paper presents a theoretical study of the response of filament wound composite shells under internal pressure. Each layer of the material is generally cylindrically anisotropic. By using cylindrically anisotropic elasticity field equations and Lekhnitskii's stress functions, a system of sixth-order ordinary differential equations is obtained. The general expressions for the stresses and displacements in the laminated composite shells under internal pressure are discussed. Two composite systems, graphite/epoxy and glass/epoxy, are selected to demonstrate the influence of degree of material anisotropy and fiber orientations on the axial and induced twisting deformation. Stress distributions of (45/-45)s symmetric angle-ply fiber-reinforced laminated shells are shown to illustrate the effect of radius-to-thickness ratio.
Harnessing the bistable composite shells to design a tunable phononic band gap structure

NASA Astrophysics Data System (ADS)

Li, Yi; Xu, Yanlong

2018-02-01

By proposing a system composed of an array of bistable composite shells immersed in air, we develop a new class of periodic structure to control the propagation of sound. Through numerical investigation, we find that the acoustic band gap of this system can be switched on and off by triggering the snap through deformation of the bistable composite shells. The shape of cross section and filling fraction of unit cell can be altered by different number of bistable composite shells, and they have strong impact on the position and width of the band gap. The proposed concept paves the way of using the bistable structures to design a new class of metamaterials that can be enable to manipulate sound.
Outlook and Challenges for Hydrogen Storage in Nanoporous Materials

DOE PAGES

Broom, D. P.; Webb, C. J.; Hurst, Katherine E.; ...

2016-02-16

Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In our article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H 2, suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H 2 adsorption are discussed. We cover new materials andmore » they include flexible metal–organic frameworks, core–shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs.« less
Synthesis and Self-Assembly of Block Copolymers Containing Temperature Sensitive and Degradable Chain Segments.

PubMed

Gong, Hong-Liang; Lei, Lei; Shi, Shu-Xian; Xia, Yu-Zheng; Chen, Xiao-Nong

2018-05-01

In this work, polylactide-b-poly(N-isopropylacrylamide) were synthesized by the combination of controlled ring-opening polymerization and reversible addition fragmentation chain transfer polymerization. These block copolymers with molecular weight range from 7,900 to 12,000 g/mol and narrow polydispersity (≤1.19) can self-assemble into micelles (polylactide core, poly(N-isopropylacrylamide) shell) in water at certain temperature range, which have been evidenced by laser particle size analyzer proton nuclear magnetic resonance and transmission electron microscopy. Such micelles exhibit obvious thermo-responsive properties: (1) Poly(N-isopropylacrylamide) blocks collapse on the polylactide core as system temperature increase, leading to reduce of micelle size. (2) Micelles with short poly(N-isopropylacrylamide) blocks tend to aggregate together when temperature increased, which is resulted from the reduction of the system hydrophilicity and the decreased repulsive force between micelles.

Sex differences in the stone tool-use behavior of a wild population of burmese long-tailed macaques (Macaca fascicularis aurea).

PubMed

Gumert, Michael D; Hoong, Low Kuan; Malaivijitnond, Suchinda

2011-12-01

We investigated sex differences in how Burmese long-tailed macaques (Macaca fascicularis aurea) used stone tools to open shelled food items along the shores of two islands in Laemson National Park, Thailand. Over a 2-week period in December 2009, we collected scan and focal samples on macaques when they were visible along the shores and mangroves. We found females used stones more often while feeding and used smaller tools than males. Females also processed sessile oysters more than males, whereas males processed unattached foods more than females. It was unclear which sex was overall more proficient at stone tool use, but males did perform significantly better at opening unattached food items with large pounding stones. Females also struck food items more times during tool-use bouts and at a faster rate, but no significant difference was found in average tool-use bout duration. Males processed foods slightly faster within a tool-use bout, but we were unable to detect a significant difference in the rate of food processing while foraging with tools. In summary females chipped open sessile oysters with an axing technique more than males, while males used larger stones to pound open unattached shelled food more often than females. Despite using pounding more than females, males also regularly utilized the axing technique on sessile oysters. Our results are the first assessment of sex differences in macaque stone tool use, providing a basis for comparison with tool use in other primates, and to nonfunctional forms of stone use in other macaques. © 2011 Wiley Periodicals, Inc.
A facile one-pot oxidation-assisted dealloying protocol to massively synthesize monolithic core-shell architectured nanoporous copper@cuprous oxide nanonetworks for photodegradation of methyl orange

PubMed Central

Liu, Wenbo; Chen, Long; Dong, Xin; Yan, Jiazhen; Li, Ning; Shi, Sanqiang; Zhang, Shichao

2016-01-01

In this report, a facile and effective one-pot oxidation-assisted dealloying protocol has been developed to massively synthesize monolithic core-shell architectured nanoporous copper@cuprous oxide nanonetworks (C-S NPC@Cu2O NNs) by chemical dealloying of melt-spun Al 37 at.% Cu alloy in an oxygen-rich alkaline solution at room temperature, which possesses superior photocatalytic activity towards photodegradation of methyl orange (MO). The experimental results show that the as-prepared nanocomposite exhibits an open, bicontinuous interpenetrating ligament-pore structure with length scales of 20 ± 5 nm, in which the ligaments comprising Cu and Cu2O are typical of core-shell architecture with uniform shell thickness of ca. 3.5 nm. The photodegradation experiments of C-S NPC@Cu2O NNs show their superior photocatalytic activities for the MO degradation under visible light irradiation with degradation rate as high as 6.67 mg min−1 gcat−1, which is a diffusion-controlled kinetic process in essence in light of the good linear correlation between photodegradation ratio and square root of irradiation time. The excellent photocatalytic activity can be ascribed to the synergistic effects between unique core-shell architecture and 3D nanoporous network with high specific surface area and fast mass transfer channel, indicating that the C-S NPC@Cu2O NNs will be a promising candidate for photocatalysts of MO degradation. PMID:27830720
A facile one-pot oxidation-assisted dealloying protocol to massively synthesize monolithic core-shell architectured nanoporous copper@cuprous oxide nanonetworks for photodegradation of methyl orange

NASA Astrophysics Data System (ADS)

Liu, Wenbo; Chen, Long; Dong, Xin; Yan, Jiazhen; Li, Ning; Shi, Sanqiang; Zhang, Shichao

2016-11-01

In this report, a facile and effective one-pot oxidation-assisted dealloying protocol has been developed to massively synthesize monolithic core-shell architectured nanoporous copper@cuprous oxide nanonetworks (C-S NPC@Cu2O NNs) by chemical dealloying of melt-spun Al 37 at.% Cu alloy in an oxygen-rich alkaline solution at room temperature, which possesses superior photocatalytic activity towards photodegradation of methyl orange (MO). The experimental results show that the as-prepared nanocomposite exhibits an open, bicontinuous interpenetrating ligament-pore structure with length scales of 20 ± 5 nm, in which the ligaments comprising Cu and Cu2O are typical of core-shell architecture with uniform shell thickness of ca. 3.5 nm. The photodegradation experiments of C-S NPC@Cu2O NNs show their superior photocatalytic activities for the MO degradation under visible light irradiation with degradation rate as high as 6.67 mg min-1 gcat-1, which is a diffusion-controlled kinetic process in essence in light of the good linear correlation between photodegradation ratio and square root of irradiation time. The excellent photocatalytic activity can be ascribed to the synergistic effects between unique core-shell architecture and 3D nanoporous network with high specific surface area and fast mass transfer channel, indicating that the C-S NPC@Cu2O NNs will be a promising candidate for photocatalysts of MO degradation.
Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Rahmani, Farzin; Jeon, Jungmin; Jiang, Shan; Nouranian, Sasan

2018-05-01

Molecular dynamics (MD) simulations were performed to investigate the role of core volume fraction and number of fusing nanoparticles (NPs) on the melting and solidification of Cu/Al and Ti/Al bimetallic core/shell NPs during a superfast heating and slow cooling process, roughly mimicking the conditions of selective laser melting (SLM). One recent trend in the SLM process is the rapid prototyping of nanoscopically heterogeneous alloys, wherein the precious core metal maintains its particulate nature in the final manufactured part. With this potential application in focus, the current work reveals the fundamental role of the interface in the two-stage melting of the core/shell alloy NPs. For a two-NP system, the melting zone gets broader as the core volume fraction increases. This effect is more pronounced for the Ti/Al system than the Cu/Al system because of a larger difference between the melting temperatures of the shell and core metals in the former than the latter. In a larger six-NP system (more nanoscopically heterogeneous), the melting and solidification temperatures of the shell Al roughly coincide, irrespective of the heating or cooling rate, implying that in the SLM process, the part manufacturing time can be reduced due to solidification taking place at higher temperatures. The nanostructure evolution during the cooling of six-NP systems is further investigated. [Figure not available: see fulltext.
Novel polymeric micelles for insect pest control: encapsulation of essential oil monoterpenes inside a triblock copolymer shell for head lice control.

PubMed

Lucia, Alejandro; Toloza, Ariel Ceferino; Guzmán, Eduardo; Ortega, Francisco; Rubio, Ramón G

2017-01-01

Essential oil components (EOCs) are molecules with interesting application in pest control, these have been evaluated against different insect pest from more than 100 years, but their practical use is rather limited. Thus, the enhancement of their bioavailability and manageability due to their dispersion in water can open new perspective for the preparation of formulations for the control of insect pest. In this work, we studied the encapsulation of different monoterpenes in a poloxamer shell in order to prepare aqueous formulations that can be used for the development of platforms used in pest control. Micellar systems containing a 5 wt% of poloxamer 407 and 1.25 wt% of the different monoterpenes were prepared. Dynamic Light Scattering (DLS) experiments were carried out to characterize the dispersion of the EOCs in water. The pediculicidal activity of these micellar systems was tested on head lice using an ex vivo immersion test. The poloxamers allowed the dispersion of EOCs in water due to their encapsulation inside the hydrophobic core of the copolymer micelles. From this study, we concluded that it is possible to make stable micellar systems containing water (>90 wt%), 1.25 wt% of different monoterpenes and a highly safe polymer (5wt% Poloxamer 407). These formulations were effective against head lice with mortality ranging from 30 to 60%, being the most effective emulsions those containing linalool, 1,8-cineole, α -terpineol, thymol, eugenol, geraniol and nonyl alcohol which lead to mortalities above 50%. Since these systems showed good pediculicidal activity and high physicochemical stability, they could be a new route for the green fabrication of biocompatible and biosustainable insecticide formulations.
Novel polymeric micelles for insect pest control: encapsulation of essential oil monoterpenes inside a triblock copolymer shell for head lice control

PubMed Central

Guzmán, Eduardo; Ortega, Francisco; Rubio, Ramón G.

2017-01-01

Background Essential oil components (EOCs) are molecules with interesting application in pest control, these have been evaluated against different insect pest from more than 100 years, but their practical use is rather limited. Thus, the enhancement of their bioavailability and manageability due to their dispersion in water can open new perspective for the preparation of formulations for the control of insect pest. In this work, we studied the encapsulation of different monoterpenes in a poloxamer shell in order to prepare aqueous formulations that can be used for the development of platforms used in pest control. Methods Micellar systems containing a 5 wt% of poloxamer 407 and 1.25 wt% of the different monoterpenes were prepared. Dynamic Light Scattering (DLS) experiments were carried out to characterize the dispersion of the EOCs in water. The pediculicidal activity of these micellar systems was tested on head lice using an ex vivo immersion test. Results The poloxamers allowed the dispersion of EOCs in water due to their encapsulation inside the hydrophobic core of the copolymer micelles. From this study, we concluded that it is possible to make stable micellar systems containing water (>90 wt%), 1.25 wt% of different monoterpenes and a highly safe polymer (5wt% Poloxamer 407). These formulations were effective against head lice with mortality ranging from 30 to 60%, being the most effective emulsions those containing linalool, 1,8-cineole, α-terpineol, thymol, eugenol, geraniol and nonyl alcohol which lead to mortalities above 50%. Discussion Since these systems showed good pediculicidal activity and high physicochemical stability, they could be a new route for the green fabrication of biocompatible and biosustainable insecticide formulations. PMID:28439460
Size-tunable drug-delivery capsules composed of a magnetic nanoshell.

PubMed

Fuchigami, Teruaki; Kitamoto, Yoshitaka; Namiki, Yoshihisa

2012-01-01

Nano-sized FePt capsules with two types of ultrathin shell were fabricated using a template method for use in a nano-scale drug delivery system. One capsule was composed of an inorganic-organic hybrid shell of a water-soluble polymer and FePt nanoparticles, and the other capsule was composed of a network of fused FePt nanoparticles. We demonstrated that FePt nanoparticles selectively accumulated on the polymer molecules adsorbed on the template silica particles, and investigated the morphologies of the particle accumulation by changing the concentration of the polymer solution with which the template particles were treated. Capsular size was reduced from 340 to less than 90 nm by changing the size of the silica template particles, and the shell thickness was controlled by changing the amount of FePt nanoparticles adsorbed on the template particles. The hybrid shell was maintained by the connection of FePt nanoparticles and polymer molecules, and the shell thickness was 10 nm at the maximum. The FePt network shell was fabricated by hydrothermal treatment of the FePt/polymer-modified silica composite particles. The FePt network shell was produced from only the FePt alloy, and the shell thickness was 3 nm. Water-soluble anti-cancer drugs could be loaded into the hollow space of FePt network capsules, and lipid-coated FePt network capsules loaded with anti-cancer drugs showed cellular toxicity. The nano-sized capsular structure and the ultrathin shell suggest applicability as a drug carrier in magnetically guided drug delivery systems.
Size-tunable drug-delivery capsules composed of a magnetic nanoshell

PubMed Central

Fuchigami, Teruaki; Kitamoto, Yoshitaka; Namiki, Yoshihisa

2012-01-01

Nano-sized FePt capsules with two types of ultrathin shell were fabricated using a template method for use in a nano-scale drug delivery system. One capsule was composed of an inorganic-organic hybrid shell of a water-soluble polymer and FePt nanoparticles, and the other capsule was composed of a network of fused FePt nanoparticles. We demonstrated that FePt nanoparticles selectively accumulated on the polymer molecules adsorbed on the template silica particles, and investigated the morphologies of the particle accumulation by changing the concentration of the polymer solution with which the template particles were treated. Capsular size was reduced from 340 to less than 90 nm by changing the size of the silica template particles, and the shell thickness was controlled by changing the amount of FePt nanoparticles adsorbed on the template particles. The hybrid shell was maintained by the connection of FePt nanoparticles and polymer molecules, and the shell thickness was 10 nm at the maximum. The FePt network shell was fabricated by hydrothermal treatment of the FePt/polymer-modified silica composite particles. The FePt network shell was produced from only the FePt alloy, and the shell thickness was 3 nm. Water-soluble anti-cancer drugs could be loaded into the hollow space of FePt network capsules, and lipid-coated FePt network capsules loaded with anti-cancer drugs showed cellular toxicity. The nano-sized capsular structure and the ultrathin shell suggest applicability as a drug carrier in magnetically guided drug delivery systems. PMID:23507895
MicroShell Minimalist Shell for Xilinx Microprocessors

NASA Technical Reports Server (NTRS)

Werne, Thomas A.

2011-01-01

MicroShell is a lightweight shell environment for engineers and software developers working with embedded microprocessors in Xilinx FPGAs. (MicroShell has also been successfully ported to run on ARM Cortex-M1 microprocessors in Actel ProASIC3 FPGAs, but without project-integration support.) Micro Shell decreases the time spent performing initial tests of field-programmable gate array (FPGA) designs, simplifies running customizable one-time-only experiments, and provides a familiar-feeling command-line interface. The program comes with a collection of useful functions and enables the designer to add an unlimited number of custom commands, which are callable from the command-line. The commands are parameterizable (using the C-based command-line parameter idiom), so the designer can use one function to exercise hardware with different values. Also, since many hardware peripherals instantiated in FPGAs have reasonably simple register-mapped I/O interfaces, the engineer can edit and view hardware parameter settings at any time without stopping the processor. MicroShell comes with a set of support scripts that interface seamlessly with Xilinx's EDK tool. Adding an instance of MicroShell to a project is as simple as marking a check box in a library configuration dialog box and specifying a software project directory. The support scripts then examine the hardware design, build design-specific functions, conditionally include processor-specific functions, and complete the compilation process. For code-size constrained designs, most of the stock functionality can be excluded from the compiled library. When all of the configurable options are removed from the binary, MicroShell has an unoptimized memory footprint of about 4.8 kB and a size-optimized footprint of about 2.3 kB. Since MicroShell allows unfettered access to all processor-accessible memory locations, it is possible to perform live patching on a running system. This can be useful, for instance, if a bug is discovered in a routine but the system cannot be rebooted: Shell allows a skilled operator to directly edit the binary executable in memory. With some forethought, MicroShell code can be located in a different memory location from custom code, permitting the custom functionality to be overwritten at any time without stopping the controlling shell.
Overcoming the fragility - X-ray computed micro-tomography elucidates brachiopod endoskeletons.

PubMed

Seidel, Ronald; Lüter, Carsten

2014-01-01

The calcareous shells of brachiopods offer a wealth of informative characters for taxonomic and phylogenetic investigations. In particular scanning electron microscopy (SEM) has been used for decades to visualise internal structures of the shell. However, to produce informative SEM data, brachiopod shells need to be opened after chemical removal of the soft tissue. This preparation occasionally damages the shell. Additionally, skeletal elements of taxonomic/systematic interest such as calcareous spicules which are loosely embedded in the lophophore and mantle connective tissue become disintegrated during the preparation process. Using a nondestructive micro-computed tomography (μCT) approach, the entire fragile endoskeleton of brachiopods is documented for the first time. New insights on the structure and position of tissue-bound skeletal elements (spicules) are given as add ons to existing descriptions of brachiopod shell anatomy, thereby enhancing the quality and quantity of informative characters needed for both taxonomic and phylogenetic studies. Here, we present five modern, articulated brachiopods (Rectocalathis schemmgregoryi n. gen., n. sp., Eucalathis sp., Gryphus vitreus, Liothyrella neozelanica and Terebratulina retusa) that were X-rayed using a Phoenix Nanotom XS 180 NF. We provide links to download 3D models of these species, and additional five species with spicules can be accessed in the Supplemental Material. In total, 17 brachiopod genera covering all modern articulated subgroups and 2 inarticulated genera were X-rayed for morphological analysis. Rectocalathis schemmgregoryi n. gen., n. sp. is fully described. Micro-CT is an excellent non-destructive tool for investigating calcified structures in the exo- and endoskeletons of brachiopods. With high quality images and interactive 3D models, this study provides a comprehensive description of the profound differences in shell anatomy, facilitates the detection of new delicate morphological characters of the endoskeleton and gives new insights into the body plan of modern brachiopods.
Quasi-hexagonal Cu1.5Mn1.5O4 nanoplates decorated on hollow CuO by Kirkendall effect for enhancing lithium storage performance

NASA Astrophysics Data System (ADS)

Liu, Peng; Xia, Xifeng; Lei, Wu; Jiao, Xinyan; Lu, Lei; Ouyang, Yu; Hao, Qingli

2018-07-01

Constructing a hierarchical heterogeneous composite is deemed as an effective way to solve the current problems of metal oxides as lithium ion batteries' anodes. In this work, we simultaneously designed the heterogeneous component and structure of the novel hybrid based on Kirkendall effect. The composite was composed of quasi-hexagonal Cu1.5Mn1.5O4 nanoplates as a shell and CuO with voids as a core. The hybrids were characterized by using XRD, FTIR, TEM and SEM. It was found that the heating rate greatly influences the combination form of Cu1.5Mn1.5O4 and CuO. The quasi-hexagonal Cu1.5Mn1.5O4 nanoplates were assembled into branch-like shell decorated on the CuO surface under the low heating rate. However, the high heating rate led to a compact Cu1.5Mn1.5O4 shell, although the shell was also assembled by quasi-hexagonal nanoplates. The reasonable formation mechanism of the unique component and structure was proposed. Such a hybrid with the branch-like shell exhibited the best lithium storage performance. The improved electrochemical performance can be attributed to the unique component and structure. Typically, the inside voids can alleviate the volume change and the hierarchical shell can provide much contact and reaction sites. This work not only opens a new view in constructing heterogeneous hybrid with unique structure by Kirkendall effect, but also can be expanded for many other structure-based applications, such as energy storage, sensors, and heterogeneous catalysts.
Load transfer in the stiffener-to-skin joints of a pressurized fuselage

NASA Technical Reports Server (NTRS)

Johnson, Eric R.; Rastogi, Naveen

1995-01-01

Structural analyses are developed to determine the linear elastic and the geometrically nonlinear elastic response of an internally pressurized, orthogonally stiffened, composite material cylindrical shell. The configuration is a long circular cylindrical shell stiffened on the inside by a regular arrangement of identical stringers and identical rings. Periodicity permits the analysis of a unit cell model consisting of a portion of the shell wall centered over one stringer-ring joint. The stringer-ring-shell joint is modeled in an idealized manner; the stiffeners are mathematically permitted to pass through one another without contact, but do interact indirectly through their mutual contact with the shell at the joint. Discrete beams models of the stiffeners include a stringer with a symmetrical cross section and a ring with either a symmetrical or an asymmetrical open section. Mathematical formulations presented for the linear response include the effect of transverse shear deformations and the effect of warping of the ring's cross section due to torsion. These effects are important when the ring has an asymmetrical cross section because the loss of symmetry in the problem results in torsion and out-of-plane bending of the ring, and a concomitant rotation of the joint at the stiffener intersection about the circumferential axis. Data from a composite material crown panel typical of a large transport fuselage structure are used for two numerical examples. Although the inclusion of geometric nonlinearity reduces the 'pillowing' of the shell, it is found that bending is localized to a narrow region near the stiffener. Including warping deformation of the ring into the analysis changes the sense of the joint rotation. Transverse shear deformation models result in increased joint flexibility.
Structural instability of shell-like assemblies of a keplerate-type polyoxometalate induced by ionic strength.

PubMed

Veen, Sandra J; Kegel, Willem K

2009-11-19

We demonstrate a new structural instability of shell-like assemblies of polyoxometalates. Besides the colloidal instability, that is, the formation of aggregates that consist of many single layered POM-shells, these systems also display an instability on a structural scale within the shell-like assemblies. This instability occurs at significantly lower ionic strength than the colloidal stability limit and only becomes evident after a relatively long time. For the polyoxometalate, abbreviated as {Mo(72)Fe(30)}, it is shown that the structural stability limit of POM-shells lies between a NaCl concentration of 1.00 and 5.00 mM in aqueous solution.
Tuning the Shell Number of Multishelled Metal Oxide Hollow Fibers for Optimized Lithium-Ion Storage.

PubMed

Sun, Jin; Lv, Chunxiao; Lv, Fan; Chen, Shuai; Li, Daohao; Guo, Ziqi; Han, Wei; Yang, Dongjiang; Guo, Shaojun

2017-06-27

Searching the long-life transition-metal oxide (TMO)-based materials for future lithium-ion batteries (LIBs) is still a great challenge because of the mechanical strain resulting from volume change of TMO anodes during the lithiation/delithiation process. To well address this challenging issue, we demonstrate a controlled method for making the multishelled TMO hollow microfibers with tunable shell numbers to achieve the optimal void for efficient lithium-ion storage. Such a particularly designed void can lead to a short diffusion distance for fast diffusion of Li + ions and also withstand a large volume variation upon cycling, both of which are the key for high-performance LIBs. Triple-shelled TMO hollow microfibers are a quite stable anode material for LIBs with high reversible capacities (NiO: 698.1 mA h g -1 at 1 A g -1 ; Co 3 O 4 : 940.2 mA h g -1 at 1 A g -1 ; Fe 2 O 3 : 997.8 mA h g -1 at 1 A g -1 ), excellent rate capability, and stability. The present work opens a way for rational design of the void of multiple shells in achieving the stable lithium-ion storage through the biomass conversion strategy.
Effects of stomata clustering on leaf gas exchange.

PubMed

Lehmann, Peter; Or, Dani

2015-09-01

A general theoretical framework for quantifying the stomatal clustering effects on leaf gaseous diffusive conductance was developed and tested. The theory accounts for stomatal spacing and interactions among 'gaseous concentration shells'. The theory was tested using the unique measurements of Dow et al. (2014) that have shown lower leaf diffusive conductance for a genotype of Arabidopsis thaliana with clustered stomata relative to uniformly distributed stomata of similar size and density. The model accounts for gaseous diffusion: through stomatal pores; via concentration shells forming at pore apertures that vary with stomata spacing and are thus altered by clustering; and across the adjacent air boundary layer. Analytical approximations were derived and validated using a numerical model for 3D diffusion equation. Stomata clustering increases the interactions among concentration shells resulting in larger diffusive resistance that may reduce fluxes by 5-15%. A similar reduction in conductance was found for clusters formed by networks of veins. The study resolves ambiguities found in the literature concerning stomata end-corrections and stomatal shape, and provides a new stomata density threshold for diffusive interactions of overlapping vapor shells. The predicted reduction in gaseous exchange due to clustering, suggests that guard cell function is impaired, limiting stomatal aperture opening. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.
A change in stripes for cholesteric shells via modulated anchoring

NASA Astrophysics Data System (ADS)

Tran, Lisa; Lavrentovich, Maxim; Durey, Guillaume; Darmon, Alexandre; Haase, Martin; Li, Ningwei; Lee, Daeyeon; Stebe, Kathleen; Kamien, Randall; Lopez-Leon, Teresa

Many of the patterns found in biological systems are also found to self-assemble into cholesteric liquid crystal (CLC) systems. In this work, we probe the effect of varying the perpendicular anchoring strength of a CLC that is confined to a spherical shell. The shell geometry gives the confinement and curvature conditions for the formation of a rich array of meta-stable states, revealing an unexplored region between degenerate parallel anchoring and strong perpendicular anchoring. We modulate the anchoring strength in experiments with two methods: by adjusting the surfactant concentration or, interestingly, by varying the temperature. We find two states not previously reported for CLC shells: a Bouligand arches state, where larger, lateral stripes on the shell can be filled with smaller, longitudinal substripes, and a focal conic domain (FCD) state, where thin stripes wrap into at least two, topologically required, double spirals. We use a Landau-de Gennes model of the CLC to simulate the director configurations of these states. This work identifies the Bouligand arches state in CLC shells and builds upon the existing knowledge of cholesteric FCDs, structures that not only have potential for use as intricate, self-assembly blueprints but are pervasive in biological systems. UPENN MRSEC NSF DMR11-20901; ANR Grant 13-JS08-0006-01; IPGG Program ANR-10-IDEX 0001-02 PSL and ANR-10-EQPX-31.
Exchange bias for core/shell magnetic nanoparticles

NASA Astrophysics Data System (ADS)

Lemos, C. G. O.; Figueiredo, W.; Santos, M.

2015-09-01

We study the properties of a finite magnetic system to model a magnetic nanoparticle, which is formed by a reduced number of magnetic dipole moments due to the spin of the atoms. The nanoparticle is of the type core/shell where the shell is formed by spins interacting through an antiferromagnetic exchange coupling while for the spins belonging to the core the coupling is ferromagnetic. The interaction between the spins at the interface core/shell can be either ferro or antiferromagnetic. To describe the states of the spins we used the XY model in which the spins are considered as continuous variables, free to point in any direction of the xy plane. We also consider a magnetocrystalline anisotropy, exchange anisotropy and the Zeeman effect. Our model is studied in a lattice with square symmetry, using the Monte Carlo method along with the Metropolis prescription. The results show that in the absence of an external magnetic field and exchange anisotropy, the system continuously goes to a disordered state from an ordered state at a well defined temperature. In the presence of external magnetic fields the system displays the exchange bias phenomenon, that is, the displacement of the hysteresis loops, due to the introduction of the exchange anisotropy term. However, this displacement depends on the core and shell sizes, as well as on the magnitude of the coupling between the shell and the core moments.
Pressurized electrolysis stack with thermal expansion capability

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

Bourgeois, Richard Scott

The present techniques provide systems and methods for mounting an electrolyzer stack in an outer shell so as to allow for differential thermal expansion of the electrolyzer stack and shell. Generally, an electrolyzer stack may be formed from a material with a high coefficient of thermal expansion, while the shell may be formed from a material having a lower coefficient of thermal expansion. The differences between the coefficients of thermal expansion may lead to damage to the electrolyzer stack as the shell may restrain the thermal expansion of the electrolyzer stack. To allow for the differences in thermal expansion, themore » electrolyzer stack may be mounted within the shell leaving a space between the electrolyzer stack and shell. The space between the electrolyzer stack and the shell may be filled with a non-conductive fluid to further equalize pressure inside and outside of the electrolyzer stack.« less
Environmental controls on the boron and strontium isotopic composition of aragonite shell material of cultured Arctica islandica

NASA Astrophysics Data System (ADS)

Liu, Y.-W.; Aciego, S. M.; Wanamaker, A. D., Jr.

2015-02-01

Ocean acidification, the decrease in ocean pH associated with increasing atmospheric CO2, is likely to impact marine organisms, particularly those that produce carbonate skeletons or shells. Therefore it is important to investigate how environmental factors (seawater pH, temperature and salinity) influence the chemical compositions in biogenic carbonates. In this study we report the first high-resolution strontium (87Sr / 86Sr and δ88 / 86Sr) and boron (δ11B) isotopic values in the aragonite shell of cultured Arctica islandica (A. islandica). The 87Sr / 86Sr ratios from both tank water and shell samples show ratios nearly identical to the open ocean, which suggests that the shell material reflects ambient ocean chemistry without terrestrial influence. The 84Sr-87Sr double spike resolved shell δ 88 / 86Sr and Sr concentration data show no resolvable change throughout the culture period and reflect no theoretical kinetic mass fractionation throughout the experiment despite a temperature change of more than 15 °C. The δ11B records from the experiment show at least a 5‰ increase through the culture season (January 2010-August 2010), with low values from beginning to week 19 and higher values hereafter. The larger range in δ11B in this experiment compared to predictions based on other carbonate organisms (2-3‰) suggests that a species-specific fractionation factor may be required. A relatively strong correlation between the Δ pH (pHshell-pHsw) and seawater pH (pHsw) was observed (R2 = 0.34), which suggests that A. islandica partly regulates the pH of the extrapallial fluid. However, this proposed mechanism only explains approximately 34% of the variance in the δ11B data. Instead, a rapid rise in δ11B after week 19 suggests that the boron uptake of the shell changes when a temperature threshold of 13 °C is reached.
The Turtle's Shell: Protecting the Life Underneath

ERIC Educational Resources Information Center

Garvey, John; Gordon, John; Kleinbard, Peter; Wasserman, Paul

2013-01-01

In this chapter, four longtime adult literacy practitioners recount their pathways into the field in the late 1970s, 1980s, and early 1990s. Their stories highlight the creativity and openness that characterized literacy work in those years and point to what has been lost as the field has become dominated by the Workforce Investment Act and the…

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