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Sample records for lcao scf treatment

  1. RHFPPP, SCF-LCAO-MO Calculation for Closed Shell and Open Shell Organic Molecules

    International Nuclear Information System (INIS)

    Bieber, A.; Andre, J.J.

    1987-01-01

    1 - Nature of physical problem solved: Complete program performs SCF-LCAO-MO calculations for both closed and open-shell organic pi-molecules. The Pariser-Parr-People approximations are used with- in the framework of the restricted Hartree-Fock method. The SCF calculation is followed, if desired, by a variational configuration interaction (CI) calculation including singly excited configurations. 2 - Method of solution: A standard procedure is used; at each step a real symmetric matrix has to be diagonalized. The self-consistency is checked by comparing the eigenvectors between two consecutive steps. 3 - Restrictions on the complexity of the problem: i) The calculations are restricted to planar molecules. ii) In order to avoid accumulation of round-off errors, in the iterative procedure, double precision arithmetic is used. iii) The program is restricted to systems up to about 16 atoms; however the size of the systems can easily be modified if required

  2. Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures

    CERN Document Server

    Evarestov, Robert A

    2012-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods  applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods  for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization.  In the second edition two new chapters are added in the application part II of t...

  3. Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals

    CERN Document Server

    Evarestov, Robert A

    2007-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...

  4. Local structure of perovskites ReO3 and ScF3 with negative thermal expansion: interpretation beyond the quasiharmonic approximation

    International Nuclear Information System (INIS)

    Purans, Juris; Piskunov, Sergei; Bocharov, Dmitry; Kalinko, Aleksandr; Kuzmin, Alexei; Ali, Shehab E.; Rocca, Francesco

    2016-01-01

    We propose an approach beyond the quasiharmonic approximation for interpretation of EXAFS and XRD data and for ab initio calculations of electronic and vibration properties of materials with negative thermal expansion. Ab initio electronic structure and lattice dynamics calculations for cubic and distorted ScF 3 were performed using the linear combination of atomic orbitals (LCAO) method. The band gap obtained in calculations for ScF 3 is equal to 10.54 eV and agree well with the expected value. The calculated infrared spectra of F displaced (FD) cubic ScF 3 allow us to predict that its mean Sc-F-Sc angle within NTE deviates from 180 degree. (paper)

  5. Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds

    Science.gov (United States)

    Franke, R.; Chassé, T.; Reinhold, J.; Streubel, P.; Szargan, R.

    1997-08-01

    Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3PO 3S, Na 3PO 4, Na 2PO 3F and NH 4PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom.

  6. DFT LCAO and plane wave calculations of SrZrO3

    International Nuclear Information System (INIS)

    Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E.; Kotomin, E.A.

    2005-01-01

    The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO 3 phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO 3 phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

    Science.gov (United States)

    Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

    2018-06-27

    We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

  8. DFT LCAO and plane wave calculations of SrZrO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E. [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof 198504 (Russian Federation); Kotomin, E.A. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstr. 1, 70569, Stuttgart (Germany)

    2005-02-01

    The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO{sub 3} phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO{sub 3} phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Extended Fenske-Hall LCAO MO Calculations for Mixed Methylene Dihalides

    Science.gov (United States)

    Ziemann, Hartmut; Paulun, Manfred

    1988-10-01

    The electronic structure of mixed methylene dihalides CH2XY (X, Y = F, Cl, Br. I) has been studied using extended Fenske-Hall LCAO MO method. The comparison with available photoelec­tron spectra confirmes previous assignments of all bands with binding energies <100 eV. The electronic structure changes occurring upon varying the halogen substituents are discussed.

  10. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

    2008-01-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

  11. LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids

    International Nuclear Information System (INIS)

    Chiba, T.

    2001-01-01

    We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)

  12. LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids

    Energy Technology Data Exchange (ETDEWEB)

    Chiba, T. [National Inst. for Research in Inorganic Materials, Tsukuba, Ibaraki (Japan)

    2001-07-01

    We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)

  13. Bone marrow adipocytes promote the regeneration of stem cells and hematopoiesis by secreting SCF

    Science.gov (United States)

    Zhou, Bo O.; Yu, Hua; Yue, Rui; Zhao, Zhiyu; Rios, Jonathan J.; Naveiras, Olaia; Morrison, Sean J.

    2017-01-01

    Endothelial cells and Leptin Receptor+ (LepR+) stromal cells are critical sources of haematopoietic stem cell (HSC) niche factors, including Stem Cell Factor (SCF), in bone marrow. After irradiation or chemotherapy, these cells are depleted while adipocytes become abundant. We discovered that bone marrow adipocytes synthesize SCF. They arise from Adipoq-Cre/ER+ progenitors, which represent ~5% of LepR+ cells, and proliferate after irradiation. Scf deletion using Adipoq-Cre/ER inhibited hematopoietic regeneration after irradiation or 5-fluorouracil treatment, depleting HSCs and reducing mouse survival. Scf from LepR+ cells, but not endothelial, hematopoietic, or osteoblastic cells, also promoted regeneration. In non-irradiated mice, Scf deletion using Adipoq-Cre/ER did not affect HSC frequency in long bones, which have few adipocytes, but depleted HSCs in tail vertebrae, which have abundant adipocytes. A-ZIP/F1 ‘fatless” mice exhibited delayed hematopoietic regeneration in long bones but not in tail vertebrae, where adipocytes inhibited vascularization. Adipocytes are a niche component that promotes hematopoietic regeneration. PMID:28714970

  14. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

    2008-06-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

  15. Resveratrol Improved the Progression of Chronic Prostatitis via the Downregulation of c-kit/SCF by Activating Sirt1.

    Science.gov (United States)

    He, Yi; Zeng, Huizhi; Yu, Yang; Zhang, Jiashu; Zeng, Xiaona; Gong, Fengtao; Duan, Xingping; Liu, Qi; Yang, Bo

    2017-07-19

    The regulation mechanism of inflammation inducing prostate carcinogenesis remains largely unknown. Therefore, we investigated the role of the c-kit/SCF pathway, which has been associated with the control of prostate carcinogenesis, in chronic prostatitis (CP) rats and evaluated the anti-prostatitis effect of resveratrol. We performed hemolysin and eosin staining to evaluate the histopathological changes in prostates. Multiple approaches evaluated the expression levels of c-kit, stem cell factor (SCF), Sirt1, and carcinogenesis-associated proteins. The CP group exhibited severe diffuse chronic inflammation. Meanwhile, the prostate cells appeared atypia; the activity of c-kit/SCF was upregulated, and carcinogenesis-associated proteins are dysregulated significantly in CP rats. Resveratrol treatment significantly improved these factors by Sirt1 activation. In summary, CP could further cause prostate carcinogenesis, which may be associated with activated c-kit/SCF signaling. Resveratrol treatment could improve the progression of CP via the downregulation of c-kit/SCF by activating Sirt1.

  16. Bone marrow adipocytes promote the regeneration of stem cells and haematopoiesis by secreting SCF.

    Science.gov (United States)

    Zhou, Bo O; Yu, Hua; Yue, Rui; Zhao, Zhiyu; Rios, Jonathan J; Naveiras, Olaia; Morrison, Sean J

    2017-08-01

    Endothelial cells and leptin receptor + (LepR + ) stromal cells are critical sources of haematopoietic stem cell (HSC) niche factors, including stem cell factor (SCF), in bone marrow. After irradiation or chemotherapy, these cells are depleted while adipocytes become abundant. We discovered that bone marrow adipocytes synthesize SCF. They arise from Adipoq-Cre/ER + progenitors, which represent ∼5% of LepR + cells, and proliferate after irradiation. Scf deletion using Adipoq-Cre/ER inhibited haematopoietic regeneration after irradiation or 5-fluorouracil treatment, depleting HSCs and reducing mouse survival. Scf from LepR + cells, but not endothelial, haematopoietic or osteoblastic cells, also promoted regeneration. In non-irradiated mice, Scf deletion using Adipoq-Cre/ER did not affect HSC frequency in long bones, which have few adipocytes, but depleted HSCs in tail vertebrae, which have abundant adipocytes. A-ZIP/F1 'fatless' mice exhibited delayed haematopoietic regeneration in long bones but not in tail vertebrae, where adipocytes inhibited vascularization. Adipocytes are a niche component that promotes haematopoietic regeneration.

  17. SCF, regulated by HIF-1α, promotes pancreatic ductal adenocarcinoma cell progression.

    Directory of Open Access Journals (Sweden)

    Chuntao Gao

    Full Text Available Stem cell factor (SCF and hypoxia-inducible factor-1α (HIF-1α both have important functions in pancreatic ductal adenocarcinoma (PDAC. This study aims to analyze the expression and clinicopathological significance of SCF and HIF-1α in PDAC specimens and explore the molecular mechanism at PDAC cells in vitro and in vivo. We showed that the expression of SCF was significantly correlated with HIF-1α expression via Western blot, PCR, chromatin immunoprecipitation (ChIP assay, and luciferase assay analysis. The SCF level was also correlated with lymph node metastasis and the pathological tumor node metastasis (pTNM stage in PDAC samples. The SCF higher-expression group had significantly lower survival rates than the SCF lower-expression group (p<0.05. Hypoxia up-regulated the expression of SCF through the hypoxia-inducible factor (HIF-1α in PDAC cells at the protein and RNA levels. When HIF-1α was knocked down by RNA interference, the SCF level decreased significantly. Additionally, ChIP and luciferase results demonstrated that HIF-1α can directly bind to the hypoxia response element (HRE region of the SCF promoter and activate the SCF transcription under hypoxia. The results of colony formation, cell scratch, and transwell migration assay showed that SCF promoted the proliferation and invasion of PANC-1 cells under hypoxia. Furthermore, the down-regulated ability of cell proliferation and invasion following HIF-1α knockdown was rescued by adding exogenous SCF under hypoxia in vitro. Finally, when the HIF-1α expression was inhibited by digoxin, the tumor volume and the SCF level decreased, thereby proving the relationship between HIF-1α and SCF in vivo. In conclusion, SCF is an important factor for the growth of PDAC. In our experiments, we proved that SCF, a downstream gene of HIF-1α, can promote the development of PDAC under hypoxia. Thus, SCF might be a potential therapeutic target for PDAC.

  18. Electronic properties of mixed molybdenum dichalcogenide MoTeSe: LCAO calculations and Compton spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ahuja, Ushma [Department of Electrical Engineering, Veermata Jijabai Technological Institute, H. R. Mahajani Marg, Matunga (East), Mumbai 400019, Maharashtra (India); Kumar, Kishor; Joshi, Ritu [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Bhavsar, D.N. [Department of Physics, Bhavan' s Seth R.A. College of Science, Khanpur, Ahmedabad 380001, Gujarat (India); Heda, N.L., E-mail: nlheda@yahoo.co.in [Department of Pure and Applied Physics, University of Kota, Kota 324007, Rajasthan (India)

    2016-07-01

    We have employed linear combination of atomic orbitals (LCAO) method to compute the Mulliken’s population (MP), energy bands, density of states (DOS) and Compton profiles for hexagonal MoTeSe. The density functional theory (DFT) and hybridization of Hartree-Fock with DFT (B3LYP) have been used within the LCAO approximation. Performance of theoretical models has been tested by comparing the theoretical momentum densities with the experimental Compton profile of MoTeSe measured using {sup 137}Cs Compton spectrometer. It is seen that the B3LYP prescription gives a better agreement with the experimental data than other DFT based approximations. The energy bands and DOS depict an indirect band gap character in MoTeSe. In addition, a relative nature of bonding in MoTeSe and its isovalent MoTe{sub 2} is discussed in terms of equal-valence-electron-density (EVED) profiles. On the basis of EVED profiles it is seen that MoTeSe is more covalent than MoTe{sub 2}.

  19. An extension of the fenske-hall LCAO method for approximate calculations of inner-shell binding energies of molecules

    Science.gov (United States)

    Zwanziger, Ch.; Reinhold, J.

    1980-02-01

    The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.

  20. Starting SCF Calculations by Superposition of Atomic Densities

    NARCIS (Netherlands)

    van Lenthe, J.H.; Zwaans, R.; van Dam, H.J.J.; Guest, M.F.

    2006-01-01

    We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well-known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general

  1. Resveratrol Improves Cell Cycle Arrest in Chronic Prostatitis Rats, by C-kit/SCF Suppression.

    Science.gov (United States)

    He, Yi; Zeng, Huizhi; Yu, Yang; Zhang, Jiashu; Zeng, Xiaona; Gong, Fengtao; Liu, Qi; Yang, Bo

    2017-08-01

    Chronic prostatitis (CP) with complex pathogenesis is difficult for treatment. c-kit has been associated with the control of cell proliferation of prostate cells. This study aims to evaluate the role of resveratrol, an activator of Sirt1, in regulating the expression of c-kit in CP and investigate the consequent effects on cell cycle. Rat model of CP was established through subcutaneous injections of diphtheria-pertussis-tetanus vaccine and subsequently treated with resveratrol. Hematoxylin and eosin staining was performed to identify the histopathological changes in prostates. Western blotting and immunohistochemical staining examined the expression level of c-kit, stem cell factor (SCF), Sirt1, and cell cycle-associated proteins. The model group exhibited severe diffuse chronic inflammation, characterized by leukocyte infiltration and papillary frond protrusion into the gland cavities, and a notable increase in prostatic epithelial height. Gland lumen diameter was also significantly smaller; the activity of c-kit/SCF in the CP rats was increased significantly compared to the control group. Meanwhile, the cell cycle proteins are dysregulated significantly in CP rats. Resveratrol treatment significantly improved these factors by Sirt1 activation. Dysregulation of cell cycle was involved in the pathological processes of CP, which was improved after resveratrol treatment by the downregulation of c-kit/SCF by activating Sirt1.

  2. SCF analysis of a pressurized vessel-nozzle intersection with wall thinning damage

    International Nuclear Information System (INIS)

    Qadir, M.; Redekop, D.

    2009-01-01

    A three-dimensional finite element analysis is carried out of a pressurized vessel-nozzle intersection (tee joint), with wall thinning damage. A convergence-validation study is first carried out for undamaged intersections, in which comparisons are made with previously published work for the stress concentration factor (SCF), and good agreement is observed. A study is then carried out for specific tee joints to examine the effect on the SCF of varying the extent of the wall thinning damage. Finally, a parametric study is conducted in which the SCF is computed for a wide range of tee joints, initially considered undamaged, and then with wall thinning damage.

  3. LCAO calculations of SrTiO3 nanotubes

    International Nuclear Information System (INIS)

    Evarestov, Robert; Bandura, Andrei

    2011-01-01

    The large-scale first-principles simulation of the structure and stability of SrTiO 3 nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO 3 slabs consisting of two or four alternating (001) SrO and TiO 2 atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO 2 outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO 2 shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO 2 outer shell.

  4. σ-SCF: A direct energy-targeting method to mean-field excited states.

    Science.gov (United States)

    Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D; Van Voorhis, Troy

    2017-12-07

    The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry-a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states-ground or excited-are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H 2 , HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

  5. σ-SCF: A direct energy-targeting method to mean-field excited states

    Science.gov (United States)

    Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D.; Van Voorhis, Troy

    2017-12-01

    The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry—a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states—ground or excited—are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

  6. Molecular Characterization of PDGFR-α/PDGF-A and c-KIT/SCF in Gliosarcomas

    Directory of Open Access Journals (Sweden)

    Rui M. Reis

    2005-01-01

    Full Text Available Gliosarcomas are rare and poorly characterized malignant brain tumors that exhibit a biphasic tissue pattern with areas of gliomatous and sarcomatous differentiation. These tumors are histological variants of glioblastoma, displaying a similar genetic profile and dismal prognosis. Up-regulation of PDGFR subfamily of tyrosine kinase members, PDGFR-α and c-Kit, and their intracellular effectors RAS/RAF/MAPK has a crucial role in the cancer development. In addition, signal transduction mediated by activating mutations of c-Kit and PDGFR can be effectively blocked by specific tyrosine kinase inhibitors, such as Imatinib mesylate. The aim of this study was to characterize the molecular alterations of PDGFR signaling in gliosarcomas. Six cases were analyzed by immunohistochemistry for the expression of PDGFR-α, c-Kit and their ligands PDGF-A and SCF, respectively. The cases were further evaluated for the presence of activating mutations of PDGFR-α (exons 12 and 18 and c-kit (exons 9, 11, 13, and 17, as well as B-RAF (exons 11 and 15. Expression of PDGF-A was found in all cases and co-expression of PDGFR-α was observed in three cases. Four cases showed expression of SCF, and c-Kit was observed only in one case that also expressed SCF. Generally, immunoreaction predominates in the glial component. The mutational analysis of PDGFR-α showed the presence of an IVS17-50insT intronic insertion in two cases, one of them also with a 2472C > T silent mutation; this silent mutation was also found in another case. Glioma cell line analysis of IVS17-50insT insertion showed no influence on PDGFR-α gene splicing. No mutations were detected in c-kit and B-RAF oncogenes. Our Results indicate that activating mutations of PDGFR-α, c-kit and B-RAF are absent in gliosarcomas. Nevertheless, the presence of a PDGFR-a/PDGFA and c-Kit/SCF autocrine/paracrine stimulation loop in a proportion of cases, supports the potential role of specific tyrosine kinase inhibitors in

  7. LCAO calculations of SrTiO{sub 3} nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, Robert; Bandura, Andrei, E-mail: re1973@re1973.spb.edu [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)

    2011-06-23

    The large-scale first-principles simulation of the structure and stability of SrTiO{sub 3} nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO{sub 3} slabs consisting of two or four alternating (001) SrO and TiO{sub 2} atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO{sub 2} outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO{sub 2} shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO{sub 2} outer shell.

  8. The softness of an atom in a molecule and a functional group softness definition; an LCAO scale

    International Nuclear Information System (INIS)

    Giambiagi, M.; Giambiagi, M.S. de; Pires, J.M.; Pitanga, P.

    1987-01-01

    We introduce a scale for the softness of an atom in different molecules and we similarly define a functional group softness. These definitions, unlike previous ones, are not tied to the finite difference approximation neither, hence, to valence state ionization potentials and electron affinities; they result from the LCAO calculation itself. We conclude that a) the softness of an atom in a molecule shows wide variations; b) the geometric average of the softnesses of the atoms in the molecule gives the most consistent results for the molecular softnesses; c) the functional group softness is transferable within a homologous series. (Author) [pt

  9. Hierarchy of stroma-derived factors in supporting growth of stroma-dependent hemopoietic cells: membrane-bound SCF is sufficient to confer stroma competence to epithelial cells.

    Science.gov (United States)

    Friel, Jutta; Itoh, Katsuhiko; Bergholz, Ulla; Jücker, Manfred; Stocking, Carol; Harrison, Paul; Ostertag, Wolfram

    2002-03-01

    Hemopoiesis takes place in a microenvironment where hemopoietic cells are closely associated with stroma by various interactions. Stroma coregulates the proliferation and differentiation of hemopoietic cells. Stroma-hemopoietic-cell contact can be supported by locally produced membrane associated growth factors. The stroma derived growth factor, stem cell factor (SCF) is important in hemopoiesis. We examined the different biological interactions of membrane bound and soluble SCF with human hemopoietic cells expressing the SCF receptor, c-kit. To analyze the function of the SCF isoforms in inducing the proliferation of hemopoietic TF1 or Cord blood (CB) CD34+ cells we used stroma cell lines that differ in their presentation of no SCF, membrane SCF, or soluble SCF. We established a new coculture system using an epithelial cell line that excludes potential interfering effects with other known stroma encoded hemopoietic growth factors. We show that soluble SCF, in absence of membrane-bound SCF, inhibits long term clonal growth of primary or established CD34+ hemopoietic cells, whereas membrane-inserted SCF "dominantly" induces long term proliferation of these cells. We demonstrate a hierarchy of these SCF isoforms in the interaction of stroma with hemopoietic TF1 cells. Membrane-bound SCF is "dominant" over soluble SCF, whereas soluble SCF acts epistatically in interacting with hemopoietic cells compared with other stroma derived factors present in SCF deficient stroma. A hierarchy of stroma cell lines can be arranged according to their presentation of membrane SCF or soluble SCF. In our model system, membrane-bound SCF expression is sufficient to confer stroma properties to an epithelial cell line but soluble SCF does not.

  10. Computational chemistry with transputers: A direct SCF program

    International Nuclear Information System (INIS)

    Wedig, U.; Burkhardt, A.; Schnering, H.G. von

    1989-01-01

    By using transputers it is possible to build up networks of parallel processors with varying topology. Due to the architecture of the processors it is appropriate to use the MIMD (multiple instruction multiple data) concept of parallel computing. The most suitable programming language is OCCAM. We investigate the use of transputer networks in computational chemistry, starting with the direct SCF method. The most time consuming step, the calculation of the two electron integrals is executed parallelly. Each node in the network calculates whole batches of integrals. The main program is written in OCCAM. For some large-scale arithmetic processes running on a single node, however, we used FORTRAN subroutines out of standard ab-initio programs to reduce the programming effort. Test calculations show, that the integral calculation step can be parallelled very efficiently. We observed a speed-up of almost 8 using eight network processors. Even in consideration of the scalar part of the SCF iteration, the speed-up is not less than 7.1. (orig.)

  11. Momentum density maps for molecules

    International Nuclear Information System (INIS)

    Cook, J.P.D.; Brion, C.E.

    1982-01-01

    Momentum-space and position-space molecular orbital density functions computed from LCAO-MO-SCF wavefunctions are used to rationalize the shapes of some momentum distributions measured by binary (e,2e) spectroscopy. A set of simple rules is presented which enable one to sketch the momentum density function and the momentum distribution from a knowledge of the position-space wavefunction and the properties and effects of the Fourier Transform and the spherical average. Selected molecular orbitals of H 2 , N 2 and CO 2 are used to illustrate this work

  12. Study of internal rotation in molecules using molecular orbital method in the CNDO/BW approximation

    International Nuclear Information System (INIS)

    Pedrosa, M.S.

    1987-10-01

    It is presented a LCAO-MO-SCF study of Internal Rotation for the molecules C 2 H 6 , CH 3 NH 2 , H 2 O 2 , and N 2 H 4 by ysing the CNDO/BW approximation and an M-center energy partition. Our results are compared with those obtained with the CNDO/2 approximation. It is shown that there are differences in the analysis of the process involved in the internal rotation barriers mechanism. Thus the interpretation of the results is strongly dependent on the parametrization used. (author) [pt

  13. Cyanogen Azide. Ionization Potentials and Ab Initio SCF MO Calculation

    DEFF Research Database (Denmark)

    Bak, Börge; Jansen, Peter; Stafast, Herbert

    1975-01-01

    The Ne(I) and He(I) photoelectron(PE) spectra of cyanogen azide, NCN3, have been recorded at high resolution. Their interpretation is achieved by comparison with the PE spectrum of HN3 and an ab initio LCGO SCF MO calculation. Deviations from Koopmans' theorem of quite different magnitudes...

  14. TNF-α inhibits SCF, ghrelin, and substance P expressions through the NF-κB pathway activation in interstitial cells of Cajal.

    Science.gov (United States)

    Ren, Keyu; Yong, Chunming; Yuan, Hao; Cao, Bin; Zhao, Kun; Wang, Jin

    2018-01-01

    Ulcerative colitis is a chronic inflammatory disease of the colon where intestinal motility is disturbed. Interstitial cells of Cajal (ICC) are required to maintain normal intestinal motility. In the present study, we assessed the effect of tumor necrosis factor-alpha (TNF-α) on viability and apoptosis of ICC, as well as on the expression of stem cell factor (SCF), ghrelin, and substance P. ICC were derived from the small intestines of Swiss albino mice. Cell viability and apoptosis were measured using CCK-8 assay and flow cytometry, respectively. ELISA was used to measure the concentrations of IL-1β, IL-6, ghrelin, substance P, and endothelin-1. Quantitative RT-PCR was used to measure the expression of SCF. Western blotting was used to measure the expression of apoptosis-related proteins, interleukins, SCF, and NF-κB signaling pathway proteins. TNF-α induced inflammatory injury in ICC by decreasing cell viability and increasing apoptosis and levels of IL-1β and IL-6. TNF-α decreased the levels of SCF, ghrelin, and substance P, but had no effect on endothelin-1. TNF-α down-regulated expressions of SCF, ghrelin, and substance P by activating the NF-κB pathway in ICC. In conclusion, TNF-α down-regulated the expressions of SCF, ghrelin, and substance P via the activation of the NF-κB pathway in ICC.

  15. Localized Symmetry Breaking for Tuning Thermal Expansion in ScF 3 Nanoscale Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Lei [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States; Qin, Feiyu [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Sanson, Andrea [Department of Physics and Astronomy, University of Padova, Padova I-35131, Italy; Huang, Liang-Feng [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States; Pan, Zhao [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Li, Qiang [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Sun, Qiang [International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China; Wang, Lu [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Guo, Fangmin [X-Ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States; Aydemir, Umut [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States; Department of Chemistry, Koc University, Sariyer, Istanbul 34450, Turkey; Ren, Yang [X-Ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States; Sun, Chengjun [X-Ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States; Deng, Jinxia [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Aquilanti, Giuliana [Elettra Sincrotrone Trieste, Basovizza, Trieste I-34149, Italy; Rondinelli, James M. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States; Chen, Jun [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China; Xing, Xianran [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China

    2018-03-15

    The local symmetry, beyond the averaged crystallographic structure, tends to bring unu-sual performances. Negative thermal expansion is a peculiar physical property of solids. Here, we report the delicate design of the localized symmetry breaking to achieve the controllable thermal expansion in ScF3 nano-scale frameworks. Intriguingly, an isotropic zero thermal expansion is concurrently engi-neered by localized symmetry breaking, with a remarkably low coefficient of thermal expansion of about +4.0×10-8/K up to 675K. This mechanism is investigated by the joint analysis of atomic pair dis-tribution function of synchrotron X-ray total scattering and extended X-ray absorption fine structure spectra. A localized rhombohedral distortion presumably plays a critical role in stiffening ScF3 nano-scale frameworks and concomitantly suppressing transverse thermal vibrations of fluorine atoms. This physical scenario is also theoretically corroborated by the extinction of phonon modes with negative Grüneisen parameters in the rhombohedral ScF3. The present work opens an untraditional chemical modification to achieve controllable thermal expansion by breaking local symmetries of materials.

  16. The COP9 signalosome interacts with SCF UFO and participates in Arabidopsis flower development.

    Science.gov (United States)

    Wang, Xiping; Feng, Suhua; Nakayama, Naomi; Crosby, W L; Irish, Vivian; Deng, Xing Wang; Wei, Ning

    2003-05-01

    The COP9 signalosome (CSN) is involved in multiple developmental processes. It interacts with SCF ubiquitin ligases and deconjugates Nedd8/Rub1 from cullins (deneddylation). CSN is highly expressed in Arabidopsis floral tissues. To investigate the role of CSN in flower development, we examined the expression pattern of CSN in developing flowers. We report here that two csn1 partially deficient Arabidopsis strains exhibit aberrant development of floral organs, decline of APETALA3 (AP3) expression, and low fertility in addition to defects in shoot and inflorescence meristems. We show that UNUSUAL FLORAL ORGANS (UFO) forms a SCF(UFO) complex, which is associated with CSN in vivo. Genetic interaction analysis indicates that CSN is necessary for the gain-of-function activity of the F-box protein UFO in AP3 activation and in floral organ transformation. Compared with the previously reported csn5 antisense and csn1 null mutants, partial deficiency of CSN1 causes a reduction in the level of CUL1 in the mutant flowers without an obvious defect in CUL1 deneddylation. We conclude that CSN is an essential regulator of Arabidopsis flower development and suggest that CSN regulates Arabidopsis flower development in part by modulating SCF(UFO)-mediated AP3 activation.

  17. Hijacking of the host SCF ubiquitin ligase machinery by plant pathogens

    Directory of Open Access Journals (Sweden)

    Shimpei eMagori

    2011-11-01

    Full Text Available The SCF (SKP1-CUL1-F-box protein ubiquitin ligase complex mediates polyubiquitination of proteins targeted for degradation, thereby controlling a plethora of biological processes in eukaryotic cells. Although this ubiquitination machinery is found and functional only in eukaryotes, many non-eukaryotic pathogens also encode F-box proteins, the critical subunits of the SCF complex. Increasing evidence indicates that such non-eukaryotic F-box proteins play an essential role in subverting or exploiting the host ubiquitin/proteasome system for efficient pathogen infection. A recent bioinformatic analysis has identified more than 70 F-box proteins in 22 different bacterial species, suggesting that use of pathogen-encoded F-box effectors in the host cell may be a widespread infection strategy. In this review, we focus on plant pathogen-encoded F-box effectors, such as VirF of Agrobacterium tumefaciens, GALAs of Ralstonia solanacearum, and P0 of Poleroviruses, and discuss the molecular mechanism by which plant pathogens use these factors to manipulate the host cell for their own benefit.

  18. MLL-ENL cooperates with SCF to transform primary avian multipotent cells.

    Science.gov (United States)

    Schulte, Cathleen E; von Lindern, Marieke; Steinlein, Peter; Beug, Hartmut; Wiedemann, Leanne M

    2002-08-15

    The MLL gene is targeted by chromosomal translocations, which give rise to heterologous MLL fusion proteins and are associated with distinct types of acute lymphoid and myeloid leukaemia. To determine how MLL fusion proteins alter the proliferation and/or differentiation of primary haematopoietic progenitors, we introduced the MLL-AF9 and MLL-ENL fusion proteins into primary chicken bone marrow cells. Both fusion proteins caused the sustained outgrowth of immature haematopoietic cells, which was strictly dependent on stem cell factor (SCF). The renewing cells have a long in vitro lifespan exceeding the Hayflick limit of avian cells. Analysis of clonal cultures identified the renewing cells as immature, multipotent progenitors, expressing erythroid, myeloid, lymphoid and stem cell surface markers. Employing a two-step commitment/differentiation protocol involving the controlled withdrawal of SCF, the MLL-ENL-transformed progenitors could be induced to terminal erythroid or myeloid differentiation. Finally, in cooperation with the weakly leukaemogenic receptor tyrosine kinase v-Sea, the MLL-ENL fusion protein gave rise to multilineage leukaemia in chicks, suggesting that other activated, receptor tyrosine kinases can substitute for ligand-activated c-Kit in vivo.

  19. Quantum-chemical investigation of the 1,2-proton shift in protonated five-membered aromatic heterocycles

    International Nuclear Information System (INIS)

    Abronin, I.A.; Gorb, L.G.; Litvinov, V.P.

    1985-01-01

    Calculations of the energetics of the 1,2-proton shift in protonated five-membered aromatic heterocycles - pyrrole, furan, and thiophene - have been carried out by the SCF MO LCAO method in the MINDO/3 approximation and nonempirically on the OST-3GF (OST-3GF) basis. The general features of this process, and also the influence of solvation and of taking into account the vacant d-AOs of the sulfur atom in the protonated form of thiophene on the results of the calculation are considered. The results obtained have been used for a discussion of the activity and selectivity of the heterocycles considered in aromatic electrophilic substitution reactions

  20. Random-walk simulation of the Schrodinger equation: H+3

    International Nuclear Information System (INIS)

    Anderson, J.B.

    1975-01-01

    A simple random-walk method for obtaining ab initio solutions of the Schrodinger equation is examined in its application to the case of the molecular ion H + 3 in the equilateral triangle configuration with side length R=1.66 bohr. The method, which is based on the similarity of the Schrodinger equation and the diffusion equation, involves the random movement of imaginary particles (psips) in electron configuration space subject to a variable chance of multiplication or disappearance. The computation requirements for high accuracy in determining energies of H + 3 are greater than those of existing LCAO--MO--SCF--CI methods. For more complex molecular systems the method may be competitive. (auth)

  1. A highly triflated rare-earth ion in [Eu(O_3SCF_3)_8]"5"-

    International Nuclear Information System (INIS)

    Bruns, Joern; Kluener, Thorsten; Kraeuter, Jessica; Wickleder, Mathias S.; Krueger, Sascha; Adlung, Matthias; Wickleder, Claudia; Niehaus, Oliver; Poettgen, Rainer

    2015-01-01

    The reaction of Eu_2O_3 with fuming nitric acid, trifluormethanesulfonic acid, and its anhydride in torch-sealed glass ampoules at 120 C gave the europium compound (NO)_5[Eu(O_3SCF_3)_8] (orthorhombic, Fddd, Z=16, a=1932.69(4), b=2878.44(7), c=2955.12(7) pm, V=16439.7(7) Aa"3). The compound exhibits the [Eu(O_3SCF_3)_8]"5"- anion showing for the first time a lanthanide ion that is exclusively coordinated by eight triflate anions. The anion has been further investigated by DFT calculations, which also allowed clear assignment of the vibrational spectra. Moreover, magnetochemical and luminescence measurements gave additional insight into the properties of this complex. The luminescence spectra revealed that the Eu"3"+ ions are in a pseudo D_4_d symmetric environment. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. CDK-mediated activation of the SCF(FBXO) (28) ubiquitin ligase promotes MYC-driven transcription and tumourigenesis and predicts poor survival in breast cancer

    DEFF Research Database (Denmark)

    Cepeda, Diana; Ng, Hwee-Fang; Sharifi, Hamid Reza

    2013-01-01

    SCF (Skp1/Cul1/F-box) ubiquitin ligases act as master regulators of cellular homeostasis by targeting key proteins for ubiquitylation. Here, we identified a hitherto uncharacterized F-box protein, FBXO28 that controls MYC-dependent transcription by non-proteolytic ubiquitylation. SCF(FBXO28...... results in an impairment of MYC-driven transcription, transformation and tumourigenesis. Finally, in human breast cancer, high FBXO28 expression and phosphorylation are strong and independent predictors of poor outcome. In conclusion, our data suggest that SCF(FBXO28) plays an important role...... in transmitting CDK activity to MYC function during the cell cycle, emphasizing the CDK-FBXO28-MYC axis as a potential molecular drug target in MYC-driven cancers, including breast cancer....

  3. Identification of She3 as an SCF(Grr1 substrate in budding yeast.

    Directory of Open Access Journals (Sweden)

    Ruiwen Wang

    Full Text Available The highly orchestrated progression of the cell cycle depends on the degradation of many regulatory proteins at different cell cycle stages. One of the key cell cycle ubiquitin ligases is the Skp1-cullin-F-box (SCF complex. Acting in concert with the substrate-binding F-box protein Grr1, SCF(Grr1 promotes the degradation of cell cycle regulators as well as various metabolic enzymes. Using a yeast two-hybrid assay with a Grr1 derivative as the bait, we identified She3, which is an adaptor protein in the asymmetric mRNA transport system, as a novel Grr1 substrate. We generated stabilized She3 mutants, which no longer bound to Grr1, and found that the degradation of She3 is not required for regulating asymmetric mRNA transport. However, She3 stabilization leads to slower growth compared to wild-type cells in a co-culture assay, demonstrating that the degradation of She3 by Grr1 is required for optimal cell growth.

  4. SCF(KMD) controls cytokinin signaling by regulating the degradation of type-B response regulators.

    Science.gov (United States)

    Kim, Hyo Jung; Chiang, Yi-Hsuan; Kieber, Joseph J; Schaller, G Eric

    2013-06-11

    Cytokinins are plant hormones that play critical roles in growth and development. In Arabidopsis, the transcriptional response to cytokinin is regulated by action of type-B Arabidopsis response regulators (ARRs). Although central elements in the cytokinin signal transduction pathway have been identified, mechanisms controlling output remain to be elucidated. Here we demonstrate that a family of F-box proteins, called the kiss me deadly (KMD) family, targets type-B ARR proteins for degradation. KMD proteins form an S-phase kinase-associated PROTEIN1 (SKP1)/Cullin/F-box protein (SCF) E3 ubiquitin ligase complex and directly interact with type-B ARR proteins. Loss-of-function KMD mutants stabilize type-B ARRs and exhibit an enhanced cytokinin response. In contrast, plants with elevated KMD expression destabilize type-B ARR proteins leading to cytokinin insensitivity. Our results support a model in which an SCF(KMD) complex negatively regulates cytokinin responses by controlling levels of a key family of transcription factors.

  5. SCFCyclin F-dependent degradation of CDC6 suppresses DNA re-replication

    DEFF Research Database (Denmark)

    Walter, David; Hoffmann, Saskia; Komseli, Eirini-Stavroula

    2016-01-01

    interact through defined sequence motifs that promote CDC6 ubiquitylation and degradation. Absence of Cyclin F or expression of a stable mutant of CDC6 promotes re-replication and genome instability in cells lacking the CDT1 inhibitor Geminin. Together, our work reveals a novel SCF(Cyclin F...

  6. Evidence supporting dissimilatory and assimilatory lignin degradation in Enterobacter lignolyticus SCF1

    Directory of Open Access Journals (Sweden)

    Kristen M DeAngelis

    2013-09-01

    Full Text Available The anaerobic isolate Enterobacter lignolyticus SCF1 was initially cultivated based on anaerobic growth on lignin as sole carbon source. The source of the isolated bacteria was from tropical forest soils that decompose litter rapidly with low and fluctuating redox potentials, making it likely that bacteria using oxygen-independent enzymes play an important role in decomposition. We have used transcriptomics and proteomics to examine the increased growth of the anaerobic isolate Enterobacter lignolyticus SCF1 when grown on media amended with lignin compared to unamended growth. Proteomics revealed accelerated xylose uptake and metabolism under lignin-amended growth, and lignin degradation via the 4-hydroxyphenylacetate degradation pathway, catalase/peroxidase enzymes, and the glutathione biosynthesis and glutathione S-transferase proteins. We also observed increased production of NADH-quinone oxidoreductase, other electron transport chain proteins, and ATP synthase and ATP-binding cassette (ABC transporters. We detected significant lignin degradation over time by absorbance, and also used metabolomics to demonstrate increased xylose utilization in lignin-amended compared to unamended growth. Our data shows the advantages of a multi-omics approach, where incomplete pathways identified by genomics were completed, and new observations made on coping with poor carbon availability. The fast growth, high efficiency and specificity of enzymes employed in bacterial anaerobic litter deconstruction makes these soils useful templates for improving biofuel production.

  7. Multi-time series RNA-seq analysis of Enterobacter lignolyticus SCF1 during growth in lignin-amended medium

    Energy Technology Data Exchange (ETDEWEB)

    Orellana, Roberto; Chaput, Gina; Markillie, Lye Meng; Mitchell, Hugh; Gaffrey, Matt; Orr, Galya; DeAngelis, Kristen M.; Yang, Shihui

    2017-10-19

    The production of lignocellulosic-derived biofuels is a highly promising source of alternative energy, but it has been constrained by the lack of a microbial platform capable to efficiently degrade this recalcitrant material and cope with by-products that can be toxic to cells. Species that naturally grow in environments where carbon is mainly available as lignin are promising for finding new ways of removing the lignin that protects cellulose for improved conversion of lignin to fuel precursors. Enterobacter lignolyticus SCF1 is a facultative anaerobic Gammaproteobacteria isolated from tropical rain forest soil collected in El Yunque forest, Puerto Rico under anoxic growth conditions with lignin as sole carbon source. Whole transcriptome analysis of SCF1 during E.lignolyticus SCF1 lignin degradation was conducted on cells grown in the presence (0.1%, w/w) and the absence of lignin, where samples were taken at three different times during growth, beginning of exponential phase, midexponential phase and beginning of stationary phase. Lignin-amended cultures achieved twice the cell biomass as unamended cultures over three days, and in this time degraded 60% of lignin. Transcripts in early exponential phase reflected this accelerated growth. A complement of laccases, aryl-alcohol dehydrogenases, and peroxidases were most up-regulated in lignin amended conditions in mid-exponential and early stationary phases compared to unamended growth. The association of hydrogen production by way of the formate hydrogenlyase complex with lignin degradation suggests a possible value added to lignin degradation in the future.

  8. Multi-time series RNA-seq analysis of Enterobacter lignolyticus SCF1 during growth in lignin-amended medium.

    Science.gov (United States)

    Orellana, Roberto; Chaput, Gina; Markillie, Lye Meng; Mitchell, Hugh; Gaffrey, Matt; Orr, Galya; DeAngelis, Kristen M

    2017-01-01

    The production of lignocellulosic-derived biofuels is a highly promising source of alternative energy, but it has been constrained by the lack of a microbial platform capable to efficiently degrade this recalcitrant material and cope with by-products that can be toxic to cells. Species that naturally grow in environments where carbon is mainly available as lignin are promising for finding new ways of removing the lignin that protects cellulose for improved conversion of lignin to fuel precursors. Enterobacter lignolyticus SCF1 is a facultative anaerobic Gammaproteobacteria isolated from tropical rain forest soil collected in El Yunque forest, Puerto Rico under anoxic growth conditions with lignin as sole carbon source. Whole transcriptome analysis of SCF1 during E.lignolyticus SCF1 lignin degradation was conducted on cells grown in the presence (0.1%, w/w) and the absence of lignin, where samples were taken at three different times during growth, beginning of exponential phase, mid-exponential phase and beginning of stationary phase. Lignin-amended cultures achieved twice the cell biomass as unamended cultures over three days, and in this time degraded 60% of lignin. Transcripts in early exponential phase reflected this accelerated growth. A complement of laccases, aryl-alcohol dehydrogenases, and peroxidases were most up-regulated in lignin amended conditions in mid-exponential and early stationary phases compared to unamended growth. The association of hydrogen production by way of the formate hydrogenlyase complex with lignin degradation suggests a possible value added to lignin degradation in the future.

  9. Influence of fibre treatments on mechanical properties of short Sansevieria cylindrica/polyester composites

    International Nuclear Information System (INIS)

    Sreenivasan, V.S.; Ravindran, D.; Manikandan, V.; Narayanasamy, R.

    2012-01-01

    Highlights: ► Fibre treatments were performed to improve interfacial bond between SCF and matrix. ► Mechanical properties of treated SCFP composites are greater than USCFP composites. ► PSCFP composites show maximum mechanical properties among treated SCFP composites. ► SEM analysis revealed that the wetting of PSCFs by the polyester resin was good. ► KMnO 4 treatment is ideal treatment for SCFs to get optimum mechanical properties. -- Abstract: In the present study, to improve the interfacial bond between Sansevieria cylindrica fibres (SCFs) and polyester matrix, chemical surface treatments have been performed on the fibres. Treatments including alkali, benzoyl peroxide, potassium permanganate and stearic acid were carried out to modify the fibre surface. Raw and each type of treated SCF samples were utilised separately for fabricating the composites. The mechanical properties of composites prepared from the chemically treated SCFs are found to be much better than those of the untreated ones. Potassium-permanganate-treated S. cylindrica fibre/polyester (PSCFP) composites showed optimum mechanical properties among the treated S. cylindrica fibre/polyester (SCFP) composites. The surface morphologies of fracture surfaces of composites were recorded using scanning electron microscopy (SEM). The SEM micrographs reveal that interfacial bonding between potassium-permanganate-treated SCF (PSCF) and polyester matrix has significantly improved, suggesting that better dispersion of PSCF into the matrix has occurred upon potassium permanganate treatment of SCF.

  10. The SCF ubiquitin ligase Slimb controls Nerfin-1 turnover in Drosophila.

    Science.gov (United States)

    Lin, Xiaohui; Wang, Feng; Li, Yuanpei; Zhai, Chaojun; Wang, Guiping; Zhang, Xiaoting; Gao, Yang; Yi, Tao; Sun, Dan; Wu, Shian

    2018-01-01

    The C2H2 type zinc-finger transcription factor Nerfin-1 expresses dominantly in Drosophila nervous system and plays an important role in early axon guidance decisions and preventing neurons dedifferentiation. Recently, increasing reports indicated that INSM1 (homologue to nerfin-1 in mammals) is a useful marker for prognosis of neuroendocrine tumors. The dynamic expression of Nerfin-1 is regulated post-transcriptionally by multiple microRNAs; however, its post-translational regulation is still unclear. Here we showed that the protein turnover of Nerfin-1 is regulated by Slimb, the substrate adaptor of SCF Slimb ubiquitin ligase complex. Mechanistically, Slimb associates with Nerfin-1 and promotes it ubiquitination and degradation in Drosophila S2R + cells. Furthermore, we determined that the C-terminal half of Nerfin-1 (Nerfin-1 CT ) is required for its binding to Slimb. Genetic epistasis assays showed that Slimb misexpression antagonizes, while knock-down enhances the activity of Nerfin-1 CT in Drosophila eyes. Our data revealed a new link to understand the underlying mechanism for Nerfin-1 turnover in post-translational level, and provided useful insights in animal development and disease treatment by manipulating the activity of Slimb and Nerfin-1. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. A scalable implementation of RI-SCF on parallel computers

    International Nuclear Information System (INIS)

    Fruechtl, H.A.; Kendall, R.A.; Harrison, R.J.

    1996-01-01

    In order to avoid the integral bottleneck of conventional SCF calculations, the Resolution of the Identity (RI) method is used to obtain an approximate solution to the Hartree-Fock equations. In this approximation only three-center integrals are needed to build the Fock matrix. It has been implemented as part of the NWChem package of portable and scalable ab initio programs for parallel computers. Utilizing the V-approximation, both the Coulomb and exchange contribution to the Fock matrix can be calculated from a transformed set of three-center integrals which have to be precalculated and stored. A distributed in-core method as well as a disk based implementation have been programmed. Details of the implementation as well as the parallel programming tools used are described. We also give results and timings from benchmark calculations

  12. Evidence supporting dissimilatory and assimilatory lignin degradation in Enterobacter lignolyticus SCF1

    Energy Technology Data Exchange (ETDEWEB)

    DeAngelis, Kristen M.; Sharma, Deepak; Varney, Rebecca; Simmons, Blake A.; Isern, Nancy G.; Markillie, Lye Meng; Nicora, Carrie D.; Norbeck, Angela D.; Taylor, Ronald C.; Aldrich, Joshua T.; Robinson, Errol W.

    2013-08-29

    The anaerobic isolate Enterobacter lignolyticus SCF1 was initially cultivated based on anaerobic growth on lignin as sole carbon source. The source of the isolated bacteria was from tropical forest soils that decompose litter rapidly with low and fluctuating redox potentials, making it likely that bacteria using oxygen-independent enzymes play an important role in decomposition. We have examined differential expression of the anaerobic isolate Enterobacter lignolyticus SCF1 during growth on lignin. After 48 hours of growth, we used transcriptomics and proteomics to define the enzymes and other regulatory machinery that these organisms use to degrade lignin, as well as metabolomics to measure lignin degradation and monitor the use of lignin and iron as terminal electron acceptors that facilitate more efficient use of carbon. Proteomics revealed accelerated xylose uptake and metabolism under lignin-amended growth, and lignin degradation via the 4-hydroxyphenylacetate degradation pathway, catalase/peroxidase enzymes, and the glutathione biosynthesis and glutathione S-transferase proteins. We also observed increased production of NADH-quinone oxidoreductase, other electron transport chain proteins, and ATP synthase and ATP-binding cassette (ABC) transporters. Our data shows the advantages of a multi-omics approach, where incomplete pathways identified by genomics were completed, and new observations made on coping with poor carbon availability. The fast growth, high efficiency and specificity of enzymes employed in bacterial anaerobic litter deconstruction makes these soils useful templates for improving biofuel production.

  13. Copper-Assisted Oxidative Trifluoromethylthiolation of 2,3-Allenoic Acids with AgSCF3.

    Science.gov (United States)

    Pan, Shen; Huang, Yangen; Xu, Xiu-Hua; Qing, Feng-Ling

    2017-09-01

    The oxidative trifluoromethylthiolation of 2,3-allenoic acids with AgSCF 3 in the presence of (NH 4 ) 2 S 2 O 8 and catalytic copper salt was investigated. A series of 4-aryl-2,3-allenoic acids underwent radical trifluoromethylthiolation/intramolecular cyclization to afford β-trifluoromethylthiolated butenolides, which were conveniently transformed into trifluoromethylthiolated furan derivatives. In contrast, 2-monosubstituted 2,3-allenoic acids were converted into the corresponding 3,4-bis(trifluoromethylthio)but-2-enoic-acids under similar reaction conditions.

  14. [4-t-butylphenyl]-N-(4-imidazol-1-yl phenyl)sulfonamide (ISCK03) inhibits SCF/c-kit signaling in 501mel human melanoma cells and abolishes melanin production in mice and brownish guinea pigs.

    Science.gov (United States)

    Na, Yong Joo; Baek, Heung Su; Ahn, Soo Mi; Shin, Hyun Jung; Chang, Ih-Seop; Hwang, Jae Sung

    2007-09-01

    It is well known that c-kit is related to pigmentation as well as to the oncology target protein. The objective of this study was to discover a skin-whitening agent that regulates c-kit activity. We have developed a high-throughput screening system using recombinant human c-kit protein. Approximately 10,000 synthetic compounds were screened for their effect on c-kit activity. Phenyl-imidazole sulfonamide derivatives showed inhibitory activity on c-kit phosphorylation in vitro. The effects of one derivative, [4-t-butylphenyl]-N-(4-imidazol-1-yl phenyl)sulfonamide (ISCK03), on stem-cell factor (SCF)/c-kit cellular signaling in 501mel human melanoma cells were examined further. Pretreatment of 501mel cells with ISCK03 inhibited SCF-induced c-kit phosphorylation dose dependently. ISCK03 also inhibited p44/42 ERK mitogen-activated protein kinase (MAPK) phosphorylation, which is known to be involved in SCF/c-kit downstream signaling. However ISCK03 did not inhibit hepatocyte growth factor (HGF)-induced phosphorylation of p44/42 ERK proteins. To determine the in vivo potency of ISCK03, it was orally administered to depilated C57BL/6 mice. Interestingly, oral administration of ISCK03 induced the dose-dependent depigmentation of newly regrown hair, and this was reversed with cessation of ISCK03 treatment. Finally, to investigate whether the inhibitory effect of ISCK03 on SCF/c-kit signaling abolished UV-induced pigmentation, ISCK03 was applied to UV-induced pigmented spots on brownish guinea pig skin. The topical application of ISCK03 promoted the depigmentation of UV-induced hyperpigmented spots. Fontana-Masson staining analysis showed epidermal melanin was diminished in spots treated with ISCK03. These results indicate that phenyl-imidazole sulfonamide derivatives are potent c-kit inhibitors and might be used as skin-whitening agents.

  15. Knockdown of SCF(Skp2 function causes double-parked accumulation in the nucleus and DNA re-replication in Drosophila plasmatocytes.

    Directory of Open Access Journals (Sweden)

    Paul T Kroeger

    Full Text Available In Drosophila, circulating hemocytes are derived from the cephalic mesoderm during the embryonic wave of hematopoiesis. These cells are contributed to the larva and persist through metamorphosis into the adult. To analyze this population of hemocytes, we considered data from a previously published RNAi screen in the hematopoietic niche, which suggested several members of the SCF complex play a role in lymph gland development. eater-Gal4;UAS-GFP flies were crossed to UAS-RNAi lines to knockdown the function of all known SCF complex members in a plasmatocyte-specific fashion, in order to identify which members are novel regulators of plasmatocytes. This specific SCF complex contains five core members: Lin-19-like, SkpA, Skp2, Roc1a and complex activator Nedd8. The complex was identified by its very distinctive large cell phenotype. Furthermore, these large cells stained for anti-P1, a plasmatocyte-specific antibody. It was also noted that the DNA in these cells appeared to be over-replicated. Gamma-tubulin and DAPI staining suggest the cells are undergoing re-replication as they had multiple centrioles and excessive DNA content. Further experimentation determined enlarged cells were BrdU-positive indicating they have progressed through S-phase. To determine how these cells become enlarged and undergo re-replication, cell cycle proteins were analyzed by immunofluorescence. This analysis identified three proteins that had altered subcellular localization in these enlarged cells: Cyclin E, Geminin and Double-parked. Previous research has shown that Double-parked must be degraded to exit S-phase, otherwise the DNA will undergo re-replication. When Double-parked was titrated from the nucleus by an excess of its inhibitor, geminin, the enlarged cells and aberrant protein localization phenotypes were partially rescued. The data in this report suggests that the SCF(Skp2 complex is necessary to ubiquitinate Double-parked during plasmatocyte cell division

  16. Functional requirements document for the Earth Observing System Data and Information System (EOSDIS) Scientific Computing Facilities (SCF) of the NASA/MSFC Earth Science and Applications Division, 1992

    Science.gov (United States)

    Botts, Michael E.; Phillips, Ron J.; Parker, John V.; Wright, Patrick D.

    1992-01-01

    Five scientists at MSFC/ESAD have EOS SCF investigator status. Each SCF has unique tasks which require the establishment of a computing facility dedicated to accomplishing those tasks. A SCF Working Group was established at ESAD with the charter of defining the computing requirements of the individual SCFs and recommending options for meeting these requirements. The primary goal of the working group was to determine which computing needs can be satisfied using either shared resources or separate but compatible resources, and which needs require unique individual resources. The requirements investigated included CPU-intensive vector and scalar processing, visualization, data storage, connectivity, and I/O peripherals. A review of computer industry directions and a market survey of computing hardware provided information regarding important industry standards and candidate computing platforms. It was determined that the total SCF computing requirements might be most effectively met using a hierarchy consisting of shared and individual resources. This hierarchy is composed of five major system types: (1) a supercomputer class vector processor; (2) a high-end scalar multiprocessor workstation; (3) a file server; (4) a few medium- to high-end visualization workstations; and (5) several low- to medium-range personal graphics workstations. Specific recommendations for meeting the needs of each of these types are presented.

  17. A highly triflated rare-earth ion in [Eu(O{sub 3}SCF{sub 3}){sub 8}]{sup 5-}

    Energy Technology Data Exchange (ETDEWEB)

    Bruns, Joern; Kluener, Thorsten; Kraeuter, Jessica; Wickleder, Mathias S. [Carl von Ossietzky Universitaet Oldenburg, Institut fuer Chemie (Germany); Krueger, Sascha; Adlung, Matthias; Wickleder, Claudia [Universitaet Siegen, Institut fuer Anorganische Chemie (Germany); Niehaus, Oliver; Poettgen, Rainer [Westfaelische Wilhelms Universitaet Muenster, Institut fuer Anorganische und Analytische Chemie (Germany)

    2015-08-24

    The reaction of Eu{sub 2}O{sub 3} with fuming nitric acid, trifluormethanesulfonic acid, and its anhydride in torch-sealed glass ampoules at 120 C gave the europium compound (NO){sub 5}[Eu(O{sub 3}SCF{sub 3}){sub 8}] (orthorhombic, Fddd, Z=16, a=1932.69(4), b=2878.44(7), c=2955.12(7) pm, V=16439.7(7) Aa{sup 3}). The compound exhibits the [Eu(O{sub 3}SCF{sub 3}){sub 8}]{sup 5-} anion showing for the first time a lanthanide ion that is exclusively coordinated by eight triflate anions. The anion has been further investigated by DFT calculations, which also allowed clear assignment of the vibrational spectra. Moreover, magnetochemical and luminescence measurements gave additional insight into the properties of this complex. The luminescence spectra revealed that the Eu{sup 3+} ions are in a pseudo D{sub 4d} symmetric environment. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. CDK-mediated activation of the SCF(FBXO) (28) ubiquitin ligase promotes MYC-driven transcription and tumourigenesis and predicts poor survival in breast cancer.

    Science.gov (United States)

    Cepeda, Diana; Ng, Hwee-Fang; Sharifi, Hamid Reza; Mahmoudi, Salah; Cerrato, Vanessa Soto; Fredlund, Erik; Magnusson, Kristina; Nilsson, Helén; Malyukova, Alena; Rantala, Juha; Klevebring, Daniel; Viñals, Francesc; Bhaskaran, Nimesh; Zakaria, Siti Mariam; Rahmanto, Aldwin Suryo; Grotegut, Stefan; Nielsen, Michael Lund; Szigyarto, Cristina Al-Khalili; Sun, Dahui; Lerner, Mikael; Navani, Sanjay; Widschwendter, Martin; Uhlén, Mathias; Jirström, Karin; Pontén, Fredrik; Wohlschlegel, James; Grandér, Dan; Spruck, Charles; Larsson, Lars-Gunnar; Sangfelt, Olle

    2013-07-01

    SCF (Skp1/Cul1/F-box) ubiquitin ligases act as master regulators of cellular homeostasis by targeting key proteins for ubiquitylation. Here, we identified a hitherto uncharacterized F-box protein, FBXO28 that controls MYC-dependent transcription by non-proteolytic ubiquitylation. SCF(FBXO28) activity and stability are regulated during the cell cycle by CDK1/2-mediated phosphorylation of FBXO28, which is required for its efficient ubiquitylation of MYC and downsteam enhancement of the MYC pathway. Depletion of FBXO28 or overexpression of an F-box mutant unable to support MYC ubiquitylation results in an impairment of MYC-driven transcription, transformation and tumourigenesis. Finally, in human breast cancer, high FBXO28 expression and phosphorylation are strong and independent predictors of poor outcome. In conclusion, our data suggest that SCF(FBXO28) plays an important role in transmitting CDK activity to MYC function during the cell cycle, emphasizing the CDK-FBXO28-MYC axis as a potential molecular drug target in MYC-driven cancers, including breast cancer. © 2013 The Authors. Published by John Wiley and Sons, Ltd on behalf of EMBO.

  19. Protein Kinase R Degradation Is Essential for Rift Valley Fever Virus Infection and Is Regulated by SKP1-CUL1-F-box (SCF)FBXW11-NSs E3 Ligase.

    Science.gov (United States)

    Mudhasani, Rajini; Tran, Julie P; Retterer, Cary; Kota, Krishna P; Whitehouse, Chris A; Bavari, Sina

    2016-02-01

    Activated protein kinase R (PKR) plays a vital role in antiviral defense primarily by inhibiting protein synthesis and augmenting interferon responses. Many viral proteins have adopted unique strategies to counteract the deleterious effects of PKR. The NSs (Non-structural s) protein which is encoded by Rift Valley fever virus (RVFV) promotes early PKR proteasomal degradation through a previously undefined mechanism. In this study, we demonstrate that NSs carries out this activity by assembling the SCF (SKP1-CUL1-F-box)(FBXW11) E3 ligase. NSs binds to the F-box protein, FBXW11, via the six amino acid sequence DDGFVE called the degron sequence and recruits PKR through an alternate binding site to the SCF(FBXW11) E3 ligase. We further show that disrupting the assembly of the SCF(FBXW11-NSs) E3 ligase with MLN4924 (a small molecule inhibitor of SCF E3 ligase activity) or NSs degron viral mutants or siRNA knockdown of FBXW11 can block PKR degradation. Surprisingly, under these conditions when PKR degradation was blocked, NSs was essential and sufficient to activate PKR causing potent inhibition of RVFV infection by suppressing viral protein synthesis. These antiviral effects were antagonized by the loss of PKR expression or with a NSs deleted mutant virus. Therefore, early PKR activation by disassembly of SCF(FBXW11-NSs) E3 ligase is sufficient to inhibit RVFV infection. Furthermore, FBXW11 and BTRC are the two homologues of the βTrCP (Beta-transducin repeat containing protein) gene that were previously described to be functionally redundant. However, in RVFV infection, among the two homologues of βTrCP, FBXW11 plays a dominant role in PKR degradation and is the limiting factor in the assembly of the SCF(FBXW11) complex. Thus, FBXW11 serves as a master regulator of RVFV infection by promoting PKR degradation. Overall these findings provide new insights into NSs regulation of PKR activity and offer potential opportunities for therapeutic intervention of RVFV infection.

  20. Electronic structure and related properties of ferrocyanide ion calculated by the SCF Xα-scattered wave method

    International Nuclear Information System (INIS)

    Guenzburger, D.; Maffeo, B.; Siqueira, M.L. de

    1975-08-01

    The SCF-XαSW method is used to calculate the electronic structure of the ferrocyanide ion. Optical transitions and X-Ray photoelectron emission are obtained from the energy level scheme and compared with experimental results. The charge density in the Fe nucleus is also computed and the result is correlated with isomer shift measurements made on this and other Fe complexes for which theoretical calculations have been performed

  1. Calculations of chemisorption of hydrogen and nitrogen on titanium using Xα-SW and SCF-CI methods

    International Nuclear Information System (INIS)

    Hung, S.C.

    1983-01-01

    Two theoretical studies are used as examples of chemisorption on transition metal surfaces. The first calculation employs the SCF-Sα-SW method to determine the electronic structures of several close-packed Ti-Ti and Ti-H systems. The relative importance of Ti s, p, and electron bonding to its Ti neighbors and to H are reported. The roles of the d electrons in the Ti-Ti and Ti-H bond are discussed. The effect of the presence of an H atom on the first few layers of the metal is also studied. The second set of calculations employs the Hartree-Fock-Roothaan SCF formulation supplemented by configuration-interaction (CI) to determine the energetics of adsorption of an N 2 molecule at a Ti surface. These calculations are made tractable by using a Ti core potential and by a unitary localization transformation to define a local surface region of localized lattice plus adsorbate orbitals. The results show that an underlayer of N atoms forms at the octahedral sites. The calculated adsorption energy of 115 kcal/mole compares favorably with experiment. Binding energy contributions in the several successive steps of the calculations are discussed. Eigenvalue spectra for the selected lattice-adsorbate geometries are compared to the UPS experimental data

  2. SCF MS Xα determination of ionization energies and atomic populations of octaedral TiO6-8 cluster

    International Nuclear Information System (INIS)

    Michel-Calendini, F.M.; Chermette, H.; Pertosa, P.

    1979-02-01

    The ionization energies of titanium and oxygen states in BaTiO 3 crystal have been investigated through the self-consistent-field-Xα-scattered-wave (SCF MS Xα) method, with the Slater transition state model, applied to a TiO 6 -8 cluster of octaedral symmetry. Ionization energies and electronic charge distribution are compared to XPS data and related to results obtained from tight-binding band computations

  3. Nonempirical investigations of the structure and stability of complex boro- and alumohydrides of K, Ca, Cu and Zn

    International Nuclear Information System (INIS)

    Musaev, D.G.; Charkin, O.P.

    1991-01-01

    Using nonempirical MO LCAO SCF method the structural and relative energy characteristics of boro- and alumohydrides of alternative configurations, CuAlH 4 , ZnBH 4 + , ZnAlH 4 + and HZnAlH 4 , were calculated. Differences and similarities in the properties of identical boro- and alumohydrides, as well as L 1 MH 4 , HL 2 MH 4 and L 2 MH 4 + molecules with the change of cation in the series K + -HCa + -Ca 2+ and Cu + -HZn + -Zn 2+ on the one hand, and with Cu and Zn substitution for K and Ca on the other hand, were considered. It was shown that alumohydrides of electropositive alkali and alkaline-earth cations K and Ca are less, and those of transition metals Cu and Zn are more hard to cation migration around AlH 4 - and BH 4 - anions than borohydrides

  4. Pseudosubstrate regulation of the SCF(beta-TrCP) ubiquitin ligase by hnRNP-U

    DEFF Research Database (Denmark)

    Davis, Matti; Hatzubai, Ada; Andersen, Jens S

    2002-01-01

    in the nucleus. Here we report the isolation of the major E3RS-associated protein, hnRNP-U, an abundant nuclear phosphoprotein. This protein occupies E3RS in a specific and stoichiometric manner, stabilizes the E3 component, and is likely responsible for its nuclear localization. hnRNP-U binding was abolished....... Consequently, hnRNP-U engages a highly neddylated active SCF(beta-TrCP), which dissociates in the presence of a high-affinity substrate, resulting in ubiquitination of the latter. Our study points to a novel regulatory mechanism, which secures the localization, stability, substrate binding threshold...

  5. On the treatment of light-ion electronic stopping in dense matter

    Energy Technology Data Exchange (ETDEWEB)

    Schiwietz, G. (Hahn-Meitner-Inst. Berlin GmbH, Div., FD (Germany)); Grande, P.L. (Hahn-Meitner-Inst. Berlin GmbH, Div., FD (Germany))

    1994-05-01

    A review is given on single-electron mechanisms and the corresponding theoretical approaches describing the electronic energy-transfer processes of light ions in gases and solids. Special emphasis is given to a discussion on the connection between exact Bloch-wave treatments and free-atom approximations. In the case of solids, perturbation theory is applied to the stopping of low-energy ions in the alkaline metals Li and Na. These calculations include Bloch wavefunctions of the Wigner-Seitz type obtained from a Hartree-Fock-Slater calculation and allow for a prediction of the mean energy loss under channeling conditions. Results of the most widely used local-density approximation are compared to data of our more complete perturbative treatment. Comparison is also made with recent LCAO calculations. (orig.)

  6. Supercritical fluid-mediated liposomes containing cyclosporin A for the treatment of dry eye syndrome in a rabbit model: comparative study with the conventional cyclosporin A emulsion.

    Science.gov (United States)

    Karn, Pankaj Ranjan; Kim, Hyun Do; Kang, Han; Sun, Bo Kyung; Jin, Su-Eon; Hwang, Sung-Joo

    2014-01-01

    The objective of this study was to compare the efficacy of cyclosporin (CsA)-encapsulated liposomes with the commercially available CsA emulsion (Restasis) for the treatment of dry eye syndrome in rabbits. Liposomes containing CsA were prepared by the supercritical fluid (SCF) method consisted of phosphatidylcholine from soybean (SCF-S100) and egg lecithins (SCF-EPCS). An in vitro permeation study was carried out using artificial cellulose membrane in Franz diffusion cells. Dry eye syndrome was induced in male albino rabbits and further subdivided into untreated, Restasis-treated, EPCS, and S100-treated groups. Tear formation in the dry-eye-induced rabbits was evaluated using the Schirmer tear test. All formulations were also evaluated by ocular irritation tests using the Draize eye and winking methods with the determination of CsA concentration in rabbit tears. After the treatment, the Schirmer tear test value significantly improved in EPCS-treated (P=0.005) and S100-treated (P=0.018) groups compared to the Restasis-treated group. The AUC₀₋₂₄ h for rabbit's tear film after the administration of SCF-S100 was 32.75±9.21 μg·h/mg which was significantly higher than that of 24.59±8.69 μg·h/mg reported with Restasis. Liposomal CsA formulations used in this study showed lower irritation in rabbit eyes compared with Restasis. These results demonstrate that the novel SCF-mediated liposomal CsA promises a significant improvement in overcoming the challenges associated with the treatment of dry eyes.

  7. NATO Advanced Study Institute on Electronic Structure of Polymers and Molecular Crystals

    CERN Document Server

    Ladik, János

    1975-01-01

    The NATO Advanced Study Institute on "Electronic Structure of Polymers and Molecular Crystals" was held at the Facultes Universi­ taires de Namur (F.U.N.) from September 1st till September 14th, 1974. We wish to express our appreciation to the NATO Scientific Affairs Division whose generous support made this Institute possible and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which provided fellowships and travel grants to a number of students. This volume contains the main lectures about the basic principles of the field and about different recent developments of the theory of the electronic structure of polymers and molecular crystals. The school started with the presentation of the basic SCF-LCAO theory of the electronic structure of periodic polymers and molecular crystals (contributions by Ladik, Andre & Delhalle) showing how a combination of quantum chemical and solid state physical methods can provide band structures for these systems. The numerical aspects of these ...

  8. Relação da expressão de fatores de crescimento celular (IGF-1 e (SCF com fatores prognósticos e o alvo da rapamicina em mamíferos (m-TOR em mastocitomas cutâneos caninos IGF-1 and SCF protein expression in cutaneous mast cell tumors in dogs and relation to prognostic factors and mammalian target of rapamycin (m-TOR

    Directory of Open Access Journals (Sweden)

    Raquel B. Ferioli

    2013-04-01

    Full Text Available O mastocitoma cutâneo (MTC é a neoplasia maligna mais comum na pele dos cães e seu comportamento biológico é muito variável. Dentre os fatores prognósticos estudados nos MTCs, a classificação histopatológica, o índice proliferativo e o padrão de expressão doc-KIT são os que apresentam uma associação mais relevante com o provável prognóstico deste tumor. O objetivo deste trabalho foi avaliar a expressão proteica de fator de crescimento semelhante à insulina tipo 1 (IGF-1, fator de célula tronco (SCF e sua relação com o receptor tirosina quinase (c-KIT, alvo da rapamicina em mamíferos (m-TOR, grau histológico, índice proliferativo pelo KI-67e o número de figuras de mitose (IM com dados clínicos de cães com MTCs . Foram utilizadas 133 amostras de MTCs, provenientes de 133 cães, dispostas em lâminas de microarranjo de tecidos (TMA. A técnica de imuno-histoquímica foi utilizada para a avaliação destas proteínas. Observou-se associação entre SCF e, a graduação histopatológica proposta em 2011, índice mitótico, proliferação celular (KI-67, escore de IGF-1, local da lesão, idade dos animais e padrão imuno-histoquímico do receptor c-KIT. A relação de dependência também foi observada entre IGF-1 e o porte dos animais, IM, m-TOR e c-KIT. A expressão de SCF teve relacção com a agressividade dos MTCs caninos, uma vez que foi mais freqüente em MTCs com c-KIT citoplasmático. A relação entre a expressão de IGF-1, SCF, c-KIT e m-TOR pode estar associada à integralização de suas vias de ação. A expressão de IGF-1 está associada à MTCs em cães de porte grande.Cutaneous mast cell tumor (MCT is one of the most common neoplasms in the skin of dogs and express variable biological behavior. Among the MTC aspects studied, histological classification, proliferative index and protein expression of c-KIT show the most defined connection with the tumor prognostic. The aim of this study was to evaluate the

  9. Tuning the nanostructures and optical properties of undoped and N-doped ZnO by supercritical fluid treatment

    Science.gov (United States)

    Li, Yaping; Wang, Hui-Qiong; Chu, Tian-Jian; Li, Yu-Chiuan; Li, Xiaojun; Liao, Xiaxia; Wang, Xiaodan; Zhou, Hua; Kang, Junyong; Chang, Kuan-Chang; Chang, Ting-Chang; Tsai, Tsung-Ming; Zheng, Jin-Cheng

    2018-05-01

    Treatment of ZnO films in a supercritical fluid (SCF) has been reported to improve the performance of devices in which the treated ZnO films are incorporated; however, the mechanism of this improvement remains unclear. In this paper, we study the transformation of the surface morphologies and emission properties of ZnO films before and after SCF treatment, establishing the relationship between the treated and untreated structures and thereby enabling tuning of the catalytic or opto-electronic performance of ZnO films or ZnO-film-based devices. Both undoped and N-doped ZnO nanostructures generated by SCF treatment of films are investigated using techniques to characterize their surface morphology (scanning electron microscopy (SEM) and atomic force microscopy (AFM)) as well as room-temperature photoluminescence (RT-PL) spectroscopy. The water-mixed supercritical CO2 (W-SCCO2) technology was found to form nanostructures in ZnO films through a self-catalyzed process enabled by the Zn-rich conditions in the ZnO films. The W-SCCO2 was also found to promote the inhibition of defect luminescence by introducing -OH groups onto the films. Two models are proposed to explain the effects of the treatment with W-SCCO2. This work demonstrates that the W-SCCO2 technology can be used as an effective tool for the nanodesign and property enhancement of functional metal oxides.

  10. Rice black streaked dwarf virus P7-2 forms a SCF complex through binding to Oryza sativa SKP1-like proteins, and interacts with GID2 involved in the gibberellin pathway.

    Science.gov (United States)

    Tao, Tao; Zhou, Cui-Ji; Wang, Qian; Chen, Xiang-Ru; Sun, Qian; Zhao, Tian-Yu; Ye, Jian-Chun; Wang, Ying; Zhang, Zong-Ying; Zhang, Yong-Liang; Guo, Ze-Jian; Wang, Xian-Bing; Li, Da-Wei; Yu, Jia-Lin; Han, Cheng-Gui

    2017-01-01

    As a core subunit of the SCF complex that promotes protein degradation through the 26S proteasome, S-phase kinase-associated protein 1 (SKP1) plays important roles in multiple cellular processes in eukaryotes, including gibberellin (GA), jasmonate, ethylene, auxin and light responses. P7-2 encoded by Rice black streaked dwarf virus (RBSDV), a devastating viral pathogen that causes severe symptoms in infected plants, interacts with SKP1 from different plants. However, whether RBSDV P7-2 forms a SCF complex and targets host proteins is poorly understood. In this study, we conducted yeast two-hybrid assays to further explore the interactions between P7-2 and 25 type I Oryza sativa SKP1-like (OSK) proteins, and found that P7-2 interacted with eight OSK members with different binding affinity. Co-immunoprecipitation assay further confirmed the interaction of P7-2 with OSK1, OSK5 and OSK20. It was also shown that P7-2, together with OSK1 and O. sativa Cullin-1, was able to form the SCF complex. Moreover, yeast two-hybrid assays revealed that P7-2 interacted with gibberellin insensitive dwarf2 (GID2) from rice and maize plants, which is essential for regulating the GA signaling pathway. It was further demonstrated that the N-terminal region of P7-2 was necessary for the interaction with GID2. Overall, these results indicated that P7-2 functioned as a component of the SCF complex in rice, and interaction of P7-2 with GID2 implied possible roles of the GA signaling pathway during RBSDV infection.

  11. Rice black streaked dwarf virus P7-2 forms a SCF complex through binding to Oryza sativa SKP1-like proteins, and interacts with GID2 involved in the gibberellin pathway.

    Directory of Open Access Journals (Sweden)

    Tao Tao

    Full Text Available As a core subunit of the SCF complex that promotes protein degradation through the 26S proteasome, S-phase kinase-associated protein 1 (SKP1 plays important roles in multiple cellular processes in eukaryotes, including gibberellin (GA, jasmonate, ethylene, auxin and light responses. P7-2 encoded by Rice black streaked dwarf virus (RBSDV, a devastating viral pathogen that causes severe symptoms in infected plants, interacts with SKP1 from different plants. However, whether RBSDV P7-2 forms a SCF complex and targets host proteins is poorly understood. In this study, we conducted yeast two-hybrid assays to further explore the interactions between P7-2 and 25 type I Oryza sativa SKP1-like (OSK proteins, and found that P7-2 interacted with eight OSK members with different binding affinity. Co-immunoprecipitation assay further confirmed the interaction of P7-2 with OSK1, OSK5 and OSK20. It was also shown that P7-2, together with OSK1 and O. sativa Cullin-1, was able to form the SCF complex. Moreover, yeast two-hybrid assays revealed that P7-2 interacted with gibberellin insensitive dwarf2 (GID2 from rice and maize plants, which is essential for regulating the GA signaling pathway. It was further demonstrated that the N-terminal region of P7-2 was necessary for the interaction with GID2. Overall, these results indicated that P7-2 functioned as a component of the SCF complex in rice, and interaction of P7-2 with GID2 implied possible roles of the GA signaling pathway during RBSDV infection.

  12. CNDO/2-SCF and PCILO (MO) calculations on the 1-butene/NA/and (charge-transfer) complex

    Energy Technology Data Exchange (ETDEWEB)

    Lochmann, R; Meiler, W

    1977-01-01

    CNDO/2-SCF and PCILO (MO) calculations on the 1-Butene/Na/sup +/ (charge-transfer) complex involving the olefinic m electrons were made in connection with butene adsorption in zeolites, including the effect of the cation on the conformation of the butene in the zeolite cavity. Calculations were made of rotational energy barriers, preferred cation arrangements with respect to the butene molecule, and charge distributions by both methods. Taking into account systematic errors with the two methods, it is concluded that the PCILO method, which predicts a stabilization of the skew over the cis conformation by the cation, gives closer agreement with experiment. Graph, tables, diagrams, and 19 references.

  13. Influence of thermal treatment and γ-radiation on absorption, luminescence and scintillation properties of Lu3Al5O12:Ce single crystalline films

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Pavlyk, B.; Turchak, R.; Zorenko, T.; Gorbenko, V.; Konstankevych, I.; Savchyn, V.; Voznyak, T.

    2007-01-01

    The influence of thermal treatment (TT) and irradiation by γ-quanta ( 60 Co, 1.25 MeV) in the range of absorbed doses 10 6 -10 8 R on the absorption, luminescence and light yield (LY) of scintillators based on Lu 3 Al 5 O 12 :Ce (LuAG:Ce) single crystalline films (SCF) grown by LPE from the Pb-based flux is studied. It has been shown that transformation of the Fe 3+ ↔Fe 2+ and Pb 2+ ↔Pb 4+ valent states of iron and lead trace impurities cause the change in the optical absorption of SCF induced by the TT in air and vacuum in the range of annealing temperatures of 800-1200 0 C. Possible types of radiation defects in LuAG:Ce SCF induced by γ-radiation are analyzed

  14. Regulation of stem cell factor expression in inflammation and asthma

    Directory of Open Access Journals (Sweden)

    Carla A Da Silva

    2005-03-01

    Full Text Available Stem cell factor (SCF is a major mast cell growth factor, which could be involved in the local increase of mast cell number in the asthmatic airways. In vivo, SCF expression increases in asthmatic patients and this is reversed after treatment with glucocorticoids. In vitro in human lung fibroblasts in culture, IL-1beta, a pro-inflammatory cytokine, confirms this increased SCF mRNA and protein expression implying the MAP kinases p38 and ERK1/2 very early post-treatment, and glucocorticoids confirm this decrease. Surprisingly, glucocorticoids potentiate the IL-1beta-enhanced SCF expression at short term treatment, implying increased SCF mRNA stability and SCF gene transcription rate. This potentiation involves p38 and ERK1/2. Transfection experiments with the SCF promoter including intron1 also confirm this increase and decrease of SCF expression by IL-1beta and glucocorticoids, and the potentiation by glucocorticoids of the IL-1beta-induced SCF expression. Deletion of the GRE or kappaB sites abolishes this potentiation, and the effect of IL-1beta or glucocorticoids alone. DNA binding of GR and NF-kappaB are also demonstrated for these effects. In conclusion, this review concerns new mechanisms of regulation of SCF expression in inflammation that could lead to potential therapeutic strategy allowing to control mast cell number in the asthmatic airways.

  15. SCF(JFK) is a bona fide E3 ligase for ING4 and a potent promoter of the angiogenesis and metastasis of breast cancer.

    Science.gov (United States)

    Yan, Ruorong; He, Lin; Li, Zhongwu; Han, Xiao; Liang, Jing; Si, Wenzhe; Chen, Zhe; Li, Lei; Xie, Guojia; Li, Wanjin; Wang, Peiyan; Lei, Liandi; Zhang, Hongquan; Pei, Fei; Cao, Dengfeng; Sun, Luyang; Shang, Yongfeng

    2015-03-15

    Loss of function/dysregulation of inhibitor of growth 4 (ING4) and hyperactivation of NF-κB are frequent events in many types of human malignancies. However, the molecular mechanisms underlying these remarkable aberrations are not understood. Here, we report that ING4 is physically associated with JFK. We demonstrated that JFK targets ING4 for ubiquitination and degradation through assembly of an Skp1-Cul1-F-box (SCF) complex. We showed that JFK-mediated ING4 destabilization leads to the hyperactivation of the canonical NF-κB pathway and promotes angiogenesis and metastasis of breast cancer. Significantly, the expression of JFK is markedly up-regulated in breast cancer, and the level of JFK is negatively correlated with that of ING4 and positively correlated with an aggressive clinical behavior of breast carcinomas. Our study identified SCF(JFK) as a bona fide E3 ligase for ING4 and unraveled the JFK-ING4-NF-κB axis as an important player in the development and progression of breast cancer, supporting the pursuit of JFK as a potential target for breast cancer intervention. © 2015 Yan et al.; Published by Cold Spring Harbor Laboratory Press.

  16. Investigation of the Semicoa SCF9550 and the International Rectifier IRHM57260SE for Single-Event Gate Rapture and Single-Event Burnout : NASA Electronic Parts and Packaging (NEPP) Program Office of Safety and Mission Assurance

    Science.gov (United States)

    Scheick, Leif

    2011-01-01

    Single-event-effect test results for hi-rel total-dose-hardened power MOSFETs are presented in this report. TheSCF9550 from Semicoa and the IRHM57260SE from International Rectifier were tested to NASA test condition/standards and requirements.The IRHM57260SE performed much better when compared to previous testing. These initial results confirm that parts from the Temecula line are marginally comparable to the El Segundo line. The SCF9550 from Semicoa was also tested and represents the initial parts offering from this vendor. Both parts experienced single-event gate rupture (SEGR) and single-event burnout (SEB). All of the SEGR was from gate to drain.

  17. AB INITIO molecular orbital studies of some high temperature metal halide complexes

    International Nuclear Information System (INIS)

    Curtiss, L.A.

    1978-01-01

    The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al 2 F 6 , Al 2 Cl 6 , AlF 3 NH 3 , AlCl 3 NH 3 , and AlF 3 N 2 . The Al 2 X 6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX 3 NH 3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF 3 N 2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level

  18. SCF Ubiquitin Ligase F-box Protein Fbx15 Controls Nuclear Co-repressor Localization, Stress Response and Virulence of the Human Pathogen Aspergillus fumigatus.

    Directory of Open Access Journals (Sweden)

    Bastian Jöhnk

    2016-09-01

    Full Text Available F-box proteins share the F-box domain to connect substrates of E3 SCF ubiquitin RING ligases through the adaptor Skp1/A to Cul1/A scaffolds. F-box protein Fbx15 is part of the general stress response of the human pathogenic mold Aspergillus fumigatus. Oxidative stress induces a transient peak of fbx15 expression, resulting in 3x elevated Fbx15 protein levels. During non-stress conditions Fbx15 is phosphorylated and F-box mediated interaction with SkpA preferentially happens in smaller subpopulations in the cytoplasm. The F-box of Fbx15 is required for an appropriate oxidative stress response, which results in rapid dephosphorylation of Fbx15 and a shift of the cellular interaction with SkpA to the nucleus. Fbx15 binds SsnF/Ssn6 as part of the RcoA/Tup1-SsnF/Ssn6 co-repressor and is required for its correct nuclear localization. Dephosphorylated Fbx15 prevents SsnF/Ssn6 nuclear localization and results in the derepression of gliotoxin gene expression. fbx15 deletion mutants are unable to infect immunocompromised mice in a model for invasive aspergillosis. Fbx15 has a novel dual molecular function by controlling transcriptional repression and being part of SCF E3 ubiquitin ligases, which is essential for stress response, gliotoxin production and virulence in the opportunistic human pathogen A. fumigatus.

  19. Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and {Delta}SCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, R.M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, A.A. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Coreno, M. [CNR-IMIP, Montelibretti, Rome I-00016 (Italy); Simone, M. de [CNR-IOM, Laboratorio TASC, 34149 Trieste (Italy); Giuliano, B.M. [Departamento de Quimica da Universidade de Coimbra, 3004-535 Coimbra (Portugal); Santos, J.P.; Costa, M.L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer High-resolution XPS of 5-aminotetrazole reveals different tautomers. Black-Right-Pointing-Pointer 5ATZ exists mainly in the 2H-form. Black-Right-Pointing-Pointer Results obtained with DSCF are in good agreement with the observed binding energies. - Abstract: The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field ({Delta}SCF) approach. Simulated spectra were generated using these CEBEs and the results from GAUSSIAN-n (Gn, n = 1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.

  20. MNF, an ankyrin repeat protein of myxoma virus, is part of a native cellular SCF complex during viral infection

    Directory of Open Access Journals (Sweden)

    Gelfi Jacqueline

    2010-03-01

    Full Text Available Abstract Myxoma virus (MYXV, a member of the Poxviridae family, is the agent responsible for myxomatosis, a fatal disease in the European rabbit (Oryctolagus cuniculus. Like all poxviruses, MYXV is known for encoding multiple proteins that regulate cellular signaling pathways. Among them, four proteins share the same ANK/PRANC structure: M148R, M149R, MNF (Myxoma Nuclear factor and M-T5, all of them described as virulence factors. This family of poxvirus proteins, recently identified, has drawn considerable attention for its potential role in modulating the host ubiquitin-proteasome system during viral infection. To date, many members of this novel protein family have been shown to interact with SCF components, in vitro. Here, we focus on MNF gene, which has been shown to express a nuclear protein presenting nine ANK repeats, one of which has been identified as a nuclear localization signal. In transfection, MNF has been shown to colocalise with the transcription factor NF-κB in the nucleus of TNFα-stimulated cells. Functionally, MNF is a critical virulence factor since its deletion generates an almost apathogenic virus. In this study, to pursue the investigation of proteins interacting with MNF and of its mechanism of action, we engineered a recombinant MYXV expressing a GFP-linked MNF under the control of MNF native promoter. Infection of rabbits with MYXV-GFPMNF recombinant virus provided the evidence that the GFP fusion does not disturb the main function of MNF. Hence, cells were infected with MYXV-GFPMNF and immunoprecipitation of the GFPMNF fusion protein was performed to identify MNF's partners. For the first time, endogenous components of SCF (Cullin-1 and Skp1 were co-precipitated with an ANK myxoma virus protein, expressed in an infectious context, and without over-expression of any protein.

  1. MNF, an ankyrin repeat protein of myxoma virus, is part of a native cellular SCF complex during viral infection

    Science.gov (United States)

    2010-01-01

    Myxoma virus (MYXV), a member of the Poxviridae family, is the agent responsible for myxomatosis, a fatal disease in the European rabbit (Oryctolagus cuniculus). Like all poxviruses, MYXV is known for encoding multiple proteins that regulate cellular signaling pathways. Among them, four proteins share the same ANK/PRANC structure: M148R, M149R, MNF (Myxoma Nuclear factor) and M-T5, all of them described as virulence factors. This family of poxvirus proteins, recently identified, has drawn considerable attention for its potential role in modulating the host ubiquitin-proteasome system during viral infection. To date, many members of this novel protein family have been shown to interact with SCF components, in vitro. Here, we focus on MNF gene, which has been shown to express a nuclear protein presenting nine ANK repeats, one of which has been identified as a nuclear localization signal. In transfection, MNF has been shown to colocalise with the transcription factor NF-κB in the nucleus of TNFα-stimulated cells. Functionally, MNF is a critical virulence factor since its deletion generates an almost apathogenic virus. In this study, to pursue the investigation of proteins interacting with MNF and of its mechanism of action, we engineered a recombinant MYXV expressing a GFP-linked MNF under the control of MNF native promoter. Infection of rabbits with MYXV-GFPMNF recombinant virus provided the evidence that the GFP fusion does not disturb the main function of MNF. Hence, cells were infected with MYXV-GFPMNF and immunoprecipitation of the GFPMNF fusion protein was performed to identify MNF's partners. For the first time, endogenous components of SCF (Cullin-1 and Skp1) were co-precipitated with an ANK myxoma virus protein, expressed in an infectious context, and without over-expression of any protein. PMID:20211013

  2. The H+ molecule in strong magnetic fields

    International Nuclear Information System (INIS)

    Melo, L.C. de; Das, T.K.; Ferreira, R.; Miranda, L.C.M.; Brandi, H.S.

    1976-01-01

    A LCAO-MO treatment of the H 2 + based on hydrogen-like atomic orbitals is described. Trial wave functions to calculate binding energy and potential curves of H 2 + in the presence of magnetic fields in the range 10 8 G 10 G, are used [pt

  3. Soluble Fiber Dextrin and Soluble Corn Fiber Supplementation Modify Indices of Health in Cecum and Colon of Sprague-Dawley Rats

    Directory of Open Access Journals (Sweden)

    Maria R. C. de Godoy

    2013-02-01

    Full Text Available The objective of this study was to evaluate health outcomes resulting from dietary supplementation of novel, low-digestible carbohydrates in the cecum and colon of Sprague-Dawley rats randomly assigned to one of four treatment groups for 21 days: 5% cellulose (Control, Pectin, soluble fiber dextrin (SFD, or soluble corn fiber (SCF. Rats fed Pectin had a higher average daily food intake, but no differences in final body weights or rates of weight gain among treatments were observed. No differences were observed in total short-chain fatty acid (SCFA or branched-chain fatty acid (BCFA concentrations in the cecum and colon of rats fed either SFD or SCF. The SFD and SCF treatments increased cecal propionate and decreased butyrate concentrations compared to Control or Pectin. Pectin resulted in increased BCFA in the cecum and colon. Supplementation of SFD and SCF had no effect on cecal microbial populations compared to Control. Consumption of SFD and SCF increased total and empty cecal weight but not colon weight. Gut histomorphology was positively affected by SFD and SCF. Increased crypt depth, goblet cell numbers, and acidic mucin were observed in both the cecum and colon of rats supplemented with SFD, SCF, and Pectin. These novel, low-digestible carbohydrates appear to be beneficial in modulating indices of hindgut morphology when supplemented in the diet of the rat.

  4. All 17 S-locus F-box proteins of the S2 - and S3 -haplotypes of Petunia inflata are assembled into similar SCF complexes with a specific function in self-incompatibility.

    Science.gov (United States)

    Li, Shu; Williams, Justin S; Sun, Penglin; Kao, Teh-Hui

    2016-09-01

    The collaborative non-self-recognition model for S-RNase-based self-incompatibility predicts that multiple S-locus F-box proteins (SLFs) produced by pollen of a given S-haplotype collectively mediate ubiquitination and degradation of all non-self S-RNases, but not self S-RNases, in the pollen tube, thereby resulting in cross-compatible pollination but self-incompatible pollination. We had previously used pollen extracts containing GFP-fused S2 -SLF1 (SLF1 with an S2 -haplotype) of Petunia inflata for co-immunoprecipitation (Co-IP) and mass spectrometry (MS), and identified PiCUL1-P (a pollen-specific Cullin1), PiSSK1 (a pollen-specific Skp1-like protein) and PiRBX1 (a conventional Rbx1) as components of the SCF(S) (2-) (SLF) (1) complex. Using pollen extracts containing PiSSK1:FLAG:GFP for Co-IP/MS, we identified two additional SLFs (SLF4 and SLF13) that were assembled into SCF(SLF) complexes. As 17 SLF genes (SLF1 to SLF17) have been identified in S2 and S3 pollen, here we examined whether all 17 SLFs are assembled into similar complexes and, if so, whether these complexes are unique to SLFs. We modified the previous Co-IP/MS procedure, including the addition of style extracts from four different S-genotypes to pollen extracts containing PiSSK1:FLAG:GFP, to perform four separate experiments. The results taken together show that all 17 SLFs and an SLF-like protein, SLFLike1 (encoded by an S-locus-linked gene), co-immunoprecipitated with PiSSK1:FLAG:GFP. Moreover, of the 179 other F-box proteins predicted by S2 and S3 pollen transcriptomes, only a pair with 94.9% identity and another pair with 99.7% identity co-immunoprecipitated with PiSSK1:FLAG:GFP. These results suggest that SCF(SLF) complexes have evolved specifically to function in self-incompatibility. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.

  5. Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

    Science.gov (United States)

    Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

    2018-05-01

    We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

  6. Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

    Science.gov (United States)

    Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

    2018-05-01

    The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

  7. Pulse radiolysis and ab initio SCF MO studies of hydroxyl radical reactions with 2,2'-bipyridine and its complexes with transition metal ions

    Energy Technology Data Exchange (ETDEWEB)

    Maliyachel, A C

    1984-01-01

    In the present study, reactions of hydroxyl radical with 2,2'-bipyridine (bpy) and complexes of iron(II) and cobalt(III) containing 2,2'-bipyridine and/or cyanide as ligands have been investigated by pulse radiolysis and also by ab initio self-consistent field, molecular orbital (SCF MO) theoretical techniques for 2,2'-bipyridine and pyridines. In the pulse radiolysis experiments, the nascent products of hydroxyl radical reactions with these compounds have been characterized through their spectral and kinetic properties. All these reactions occur at near diffusion controlled rates to give transient products having absorption in the ultraviolet, visible and, in some cases, near-IR region. The primary reactions of OH are considered to take place by addition mechanisms in the cases of 2,2'-bipyridine, (Fe(bpy)/sub 3/)/sup 2 +/, (Fe(DMbpy)/sub 3/)/sup 2 +/ and (Co(bpy)/sub 3/)/sup 3 +/. With (Fe(pby)/sub 2/(CN)/sub 2/) and (Fe(bpy)(CN)/sub 4/)/sup 2 -/, both addition and charge transfer processes occur. The present study indicates that hydroxyl radical reactions with 2,2'-bipyridine can be considerably altered by complexation with metal ions such as iron(II) and cobalt(III), and the factors associated with this are discussed. In the second part of this work, ab initio SCF MO calculations have been performed for the reactions of OH with pyridine, pyridinium ion and 2,2'-bipyridine. Based on the calculated total energies for the various hydroxy radical products, the relative stability of OH addition products are found to be for pyridine, meta-C > N >> para-C > ortho-C; for pyridinium ion, meta-C >> para-C > ortho-C > N, and for 2,2'- bipyridine, C/sub 5/ > C/sub 6/ > C/sub 3/ > C/sub 4/ > N.

  8. Schisandra chinensis fruit modulates the gut microbiota composition in association with metabolic markers in obese women: a randomized, double-blind placebo-controlled study.

    Science.gov (United States)

    Song, Mi-young; Wang, Jing-hua; Eom, Taewoong; Kim, Hojun

    2015-08-01

    Schisandra chinensis fruit (SCF) is known to have beneficial effects on metabolic diseases, including obesity, and to affect gut microbiota in in vivo studies. However, in human research, there have been a few studies in terms of its clinical roles in lipid metabolism and modulation of gut microbiota. A double-blind, placebo-controlled study with 28 obese women with SCF or placebo was conducted for 12 weeks. Anthropometry and blood and fecal sampling were performed before and after treatment. Analysis of the gut microbiota in feces was performed using denaturing gradient gel electrophoresis and quantitative polymerase chain reaction. Although the values did not differ significantly between the 2 groups, the SCF group tended to show a greater decrease in waist circumference, fat mass, fasting blood glucose, triglycerides, aspartate aminotransferase, and alanine aminotransferase than the placebo group. Clustering of the denaturing gradient gel electrophoresis fingerprints for total bacteria before and after treatment indicated more separate clustering in SCF group than placebo. In correlation analysis, Bacteroides and Bacteroidetes (both increased by SCF) showed significant negative correlation with fat mass, aspartate aminotransferase, and/or alanine aminotransferase, respectively. Ruminococcus (decreased by SCF) showed negative correlation with high-density lipoprotein cholesterol and fasting blood glucose. In conclusion, administration of SCF for 12 weeks resulted in modulation of the gut microbiota composition in Korean obese women, and significant correlations with some bacterial genera and metabolic parameters were noted. However, in general, SCF was not sufficient to induce significant changes in obesity-related parameters compared with placebo. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. Effects of Soluble Corn Fiber Alone or in Synbiotic Combination with Lactobacillus rhamnosus GG and the Pilus-Deficient Derivative GG-PB12 on Fecal Microbiota, Metabolism, and Markers of Immune Function: A Randomized, Double-Blind, Placebo-Controlled, Crossover Study in Healthy Elderly (Saimes Study).

    Science.gov (United States)

    Costabile, Adele; Bergillos-Meca, Triana; Rasinkangas, Pia; Korpela, Katri; de Vos, Willem M; Gibson, Glenn R

    2017-01-01

    The aging process leads to a potential decline in immune function and adversely affects the gut microbiota. To date, many in vitro and in vivo studies focused on the application of synbiotics (prebiotics combined with probiotics) as a promising dietary approach to affect gut microbiota composition and improved functioning of the immune system. However, studies using synbiotic preparations often have the limitation that it remains unclear whether any effect observed is a result of the prebiotic or probiotic or a synergistic effect of the combined supplement. We investigated the effects of a probiotic Lactobacillus rhamnosus GG and pilus-deficient L. rhamnosus GG-PB12 combined with Promitor™ Soluble Corn Fiber (SCF, a candidate prebiotic) on fecal microbiota, metabolism, immunity, and blood lipids in healthy elderly persons. A prospective, double-blind, placebo controlled, randomized, single-centered, crossover study in 40 healthy elderly subjects (aged 60-80 years) was carried out. Volunteers were randomized to consume either probiotic and prebiotic as synbiotic, prebiotic or placebo (maltodextrin) during 3 weeks. Three-week washout periods separated all the treatments. We assessed effects upon blood lipids, glucose, cytokines, natural killer (NK) cell activity, phenotype, and intestinal microbiota composition. SCF decreased IL-6, which was not observed with the synbiotics. Consumption of L. rhamnosus GG combined with SCF increased NK cell activity compared to baseline in females and the older group. In the fecal microbiota analyses, the strongest community shifts were due to L. rhamnosus GG combined with SCF and SCF treatments. L. rhamnosus GG combined with SCF and L. rhamnosus GG-PB12 combined with SCF significantly increased the genus Parabacteroides . L. rhamnosus GG combined with SCF and SCF increased concentrations of Ruminococcaceae Incertae Sedis . Oscillospira and Desulfovibrio slightly decreased in the L. rhamnosus GG combined with SCF group, whereas

  10. Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis

    Energy Technology Data Exchange (ETDEWEB)

    Brown, F B; Shavitt, I; Shepard, R

    1984-03-23

    Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.

  11. Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

    International Nuclear Information System (INIS)

    Seddigi, Z.S.

    2004-01-01

    We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

  12. Relação da expressão de fatores de crescimento celular (IGF-1 e (SCF com fatores prognósticos e o alvo da rapamicina em mamíferos (m-TOR em mastocitomas cutâneos caninos

    Directory of Open Access Journals (Sweden)

    Raquel B. Ferioli

    2013-04-01

    Full Text Available O mastocitoma cutâneo (MTC é a neoplasia maligna mais comum na pele dos cães e seu comportamento biológico é muito variável. Dentre os fatores prognósticos estudados nos MTCs, a classificação histopatológica, o índice proliferativo e o padrão de expressão doc-KIT são os que apresentam uma associação mais relevante com o provável prognóstico deste tumor. O objetivo deste trabalho foi avaliar a expressão proteica de fator de crescimento semelhante à insulina tipo 1 (IGF-1, fator de célula tronco (SCF e sua relação com o receptor tirosina quinase (c-KIT, alvo da rapamicina em mamíferos (m-TOR, grau histológico, índice proliferativo pelo KI-67e o número de figuras de mitose (IM com dados clínicos de cães com MTCs . Foram utilizadas 133 amostras de MTCs, provenientes de 133 cães, dispostas em lâminas de microarranjo de tecidos (TMA. A técnica de imuno-histoquímica foi utilizada para a avaliação destas proteínas. Observou-se associação entre SCF e, a graduação histopatológica proposta em 2011, índice mitótico, proliferação celular (KI-67, escore de IGF-1, local da lesão, idade dos animais e padrão imuno-histoquímico do receptor c-KIT. A relação de dependência também foi observada entre IGF-1 e o porte dos animais, IM, m-TOR e c-KIT. A expressão de SCF teve relacção com a agressividade dos MTCs caninos, uma vez que foi mais freqüente em MTCs com c-KIT citoplasmático. A relação entre a expressão de IGF-1, SCF, c-KIT e m-TOR pode estar associada à integralização de suas vias de ação. A expressão de IGF-1 está associada à MTCs em cães de porte grande.

  13. The regulatory effect of SC-236 (4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1-pyrazol-1-l] benzenesulfonamide) on stem cell factor induced migration of mast cells

    International Nuclear Information System (INIS)

    Kim, Su-Jin; Jeong, Hyun-Ja; Park, Rae-Kil; Lee, Kang-Min; Kim, Hyung-Min; Um, Jae-Young; Hong, Seung-Heon

    2007-01-01

    SC-236 (4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1-pyrazol-1-]benzenesulfonamide; C 16 H 11 ClF 3 N 3 O 2 S), is a highly selective cyclooxygenase (COX)-2 inhibitor. Recently, there have been reports that SC-236 protects against cartilage damage in addition to reducing inflammation and pain in osteoarthritis. However, the mechanism involved in the inflammatory allergic reaction has not been examined. Mast cells accumulation can be related to inflammatory conditions, including allergic rhinitis, asthma, and rheumatoid arthritis. The aim of the present study is to investigate the effects of SC-236 on stem cell factor (SCF)-induced migration, morphological alteration, and cytokine production of rat peritoneal mast cells (RPMCs). We observed that SCF significantly induced the migration and morphological alteration. The ability of SCF to enhance migration and morphological alteration was abolished by treatment with SC-236. In addition, production of tumor necrosis factor (TNF)-α, interleukin (IL)-1β, and vascular endothelial growth factor (VEGF) production induced by SCF was significantly inhibited by treatment with SC-236. Previous work has demonstrated that SCF-induced migration and cytokine production of mast cells require p38 MAPK activation. We also showed that SC-236 suppresses the SCF-induced p38 MAPK activation in RPMCs. These data suggest that SC-236 inhibits migration and cytokine production through suppression of p38 MAPK activation. These results provided new insight into the pharmacological actions of SC-236 and its potential therapeutic role in the treatment of inflammatory allergic diseases

  14. Activation of cellular immunity and marked inhibition of liver cancer in a mouse model following gene therapy and tumor expression of GM-SCF, IL-21, and Rae-1.

    Science.gov (United States)

    Cheng, Mingrong; Zhi, Kangkang; Gao, Xiaoyan; He, Bing; Li, Yingchun; Han, Jiang; Zhang, Zhiping; Wu, Yan

    2013-12-18

    Cancer is both a systemic and a genetic disease. The pathogenesis of cancer might be related to dampened immunity. Host immunity recognizes nascent malignant cells - a process referred to as immune surveillance. Augmenting immune surveillance and suppressing immune escape are crucial in tumor immunotherapy. A recombinant plasmid capable of co-expressing granulocyte-macrophage colony- stimulating factor (GM-SCF), interleukin-21 (IL-21), and retinoic acid early transcription factor-1 (Rae-1) was constructed, and its effects determined in a mouse model of subcutaneous liver cancer. Serum specimens were assayed for IL-2 and INF-γ by ELISA. Liver cancer specimens were isolated for Rae-1 expression by RT-PCR and Western blot, and splenocytes were analyzed by flow cytometry. The recombinant plasmid inhibited the growth of liver cancer and prolonged survival of tumor-loaded mice. Activation of host immunity might have contributed to this effect by promoting increased numbers and cytotoxicity of natural killer (NK) cells and cytotoxic T lymphocytes (CTL) following expression of GM-SCF, IL-21, and Rae-1. By contrast, the frequency of regulatory T cells was decreased, Consequently, activated CTL and NK cells enhanced their secretion of INF-γ, which promoted cytotoxicity of NK cells and CTL. Moreover, active CTL showed dramatic secretion of IL-2, which stimulates CTL. The recombinant expression plasmid also augmented Rae-1 expression by liver cancer cells. Rae-1 receptor expressing CTL and NK cells removed liver cancer. The recombinant expression plasmid inhibited liver cancer by a mechanism that involved activation of cell-mediated immunity and Rae-1 in liver cancer.

  15. Stem cell factor enhances the survival of murine intestinal stem cells after photon irradiation

    International Nuclear Information System (INIS)

    Leigh, B.R.; Khan, W.; Hancock, S.L.

    1995-01-01

    Recombinant rat stem cell factor (SCF) has been shown to decrease lethality in mice exposed to total-body irradiation (TBI) in the lower range of lethality through radioprotection of hematopoietic stem cells and acceleration of bone marrow repopulation. This study evaluates the effect of SCF on the survival of the intestinal mucosal stem cell after TBI. This non-hematopoietic cell is clinically relevant. Gastrointestinal toxicity is common during and after abdominal and pelvic radiation therapy and limits the radiation dose in these regions. As observed with bone marrow, the administration of SCF to mice prior to TBI enhanced the survival of mouse duodenal crypt stem cells. The maximum enhancement of survival was seen when 100 μ/kg of SCF was given intraperitoneally 8 h before irradiation. This regimen increased the survival of duodenal crypt stem cells after 12.0 Gy TBI from 22.5 ± 0.7 per duodenal cross section for controls to 30.0 ± 1.7 after treatment with SCF (P=0.03). The TBI dose producing 50% mortality of 6 days (LD 50/6 ) was increased from 14.9 Gy for control mice to 19.0 Gy for mice treated with SCF (dose modification factor = 1.28). These findings demonstrate that SCF (dose modification factor = 1.28). These findings demonstrate that SCF has radioprotective effects on a non-hematopoietic stem cell population and suggest that SCF may be of clinical value in preventing radiation injury to the intestine. 29 refs., 4 figs

  16. Fps/Fes protein-tyrosine kinase regulates mast cell adhesion and migration downstream of Kit and beta1 integrin receptors.

    Science.gov (United States)

    Smith, Julie A; Samayawardhena, Lionel A; Craig, Andrew W B

    2010-03-01

    Activation of Kit receptor protein-tyrosine kinase (PTK) by its ligand Stem Cell Factor (SCF) is required for the development of mast cells, and for the regulation of mast cell proliferation, migration and modulation of inflammatory mediator release. Recent studies have implicated the non-receptor PTK Fps/Fes (hereafter referred to as Fes) in signaling downstream of oncogenic Kit, however, the potential role of Fes in regulating Kit signaling is not well defined. In this study, we show that SCF induces transient tyrosine phosphorylation of wild-type Fes as well as kinase-dead Fes in bone marrow-derived mast cells (BMMCs). The latter finding implicates an upstream kinase acting on Fes, which we identified as Fyn PTK. SCF treatment of BMMCs promoted recruitment of Fes to Kit, potentially via direct interaction of the Fes SH2 domain with phosphorylated Kit. While Fes was not required for SCF-induced signaling to Akt and Erk kinases, Fes-deficient (fes-/-) BMMCs displayed a defect in sustained p38 kinase activation, compared to control cells. SCF-treated Fes-deficient BMMCs also displayed elevated beta1 integrin-mediated cell adhesion and spreading on fibronectin, compared to control cells, and a reduction in cell polarization at later times of SCF treatment. Restoring Fes expression in fes-/- BMMCs by retroviral transduction was sufficient to rescue cell spreading and polarization defects. Interestingly, SCF-induced chemotaxis of BMMCs was also defective in Fes-deficient BMMCs, and restored in Fes-rescue BMMCs. Overall, these results implicate Fes in regulating cross-talk between Kit and beta1 integrins to promote cytoskeletal reorganization and motility of mast cells.

  17. Compton scattering study of electron momentum distribution in lithium fluoride using 662 keV gamma radiations

    Science.gov (United States)

    Vijayakumar, R.; Shivaramu; Ramamurthy, N.; Ford, M. J.

    2008-12-01

    Here we report the first ever 137Cs Compton spectroscopy study of lithium fluoride. The spherical average Compton profiles of lithium fluoride are deduced from Compton scattering measurements on poly crystalline sample at gamma ray energy of 662 keV. To compare the experimental data, we have computed the spherical average Compton profiles using self-consistent Hartree-Fock wave functions employed on linear combination of atomic orbital (HF-LCAO) approximation. The directional Compton profiles and their anisotropic effects are also calculated using the same HF-LCAO approximation. The experimental spherical average profiles are found to be in good agreement with the corresponding HF-LCAO calculations and in qualitative agreement with Hartree-Fock free atom values. The present experimental isotropic and calculated directional profiles are also compared with the available experimental isotropic and directional Compton profiles using 59.54 and 159 keV γ-rays.

  18. Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model

    International Nuclear Information System (INIS)

    Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En

    2012-01-01

    We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

  19. Quantum-chemical study of the geometric and electronic structure of the chromate anion CrO42- and a chromate group on the surface of finely divided silica by the CNDO/2 method

    International Nuclear Information System (INIS)

    Plyuto, I.V.; Shpak, A.P.; Plyuto, Yu.V.; Chuiko, A.A.

    1989-01-01

    A comparative study of the geometric and electronic structure of the chromate anion CrO 4 2- and a chromate group on the surface of finely divided silica (≡Si-O) 2 - CrO 2 , which was simulated by a CrO 9 Si 6 H 12 cluster, has been carried out by the SCF-MO-LCAO method in the all-valence-electron CNDO/2 approximation. The data obtained on the equilibrium geometry of the chromate group attest to the formation of a double bond between the Cr atom and each O atom (which is not bonded to Si). It has been shown that the support has a significant stabilizing in fluence on the energy of the MO's of the chromate group. The chromate group on an SiO 2 surface is characterized by partial delocalization of the frontier MO's among the skeletal bonds; however, the dominant contribution to the HOMO is made by the 2p AO of the oxygen atoms in the coordination shell of the Cr atom (∼70%), and the dominant contribution to the LUMO is made by the 3d AO of the chromium atom (∼50%). The positions and composition of the lowest unoccupied molecular orbitals point out the possibility of the display of electron-acceptor properties by a chromate group of an SiO 2 surface

  20. Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

    Energy Technology Data Exchange (ETDEWEB)

    Tandy, P.; Yu, Ming; Leahy, C.; Jayanthi, C. S.; Wu, S. Y. [Department of Physics and Astronomy, University of Louisville, Louisville, Kentucky 40292 (United States)

    2015-03-28

    An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

  1. Testing stem cell therapy in a rat model of inflammatory bowel disease: role of bone marrow stem cells and stem cell factor in mucosal regeneration.

    Science.gov (United States)

    Qu, Bo; Xin, Guo-Rong; Zhao, Li-Xia; Xing, Hui; Lian, Li-Ying; Jiang, Hai-Yan; Tong, Jia-Zhao; Wang, Bei-Bei; Jin, Shi-Zhu

    2014-01-01

    The gastrointestinal (GI) mucosal cells turnover regularly under physiological conditions, which may be stimulated in various pathological situations including inflammation. Local epithelial stem cells appear to play a major role in such mucosal renewal or pathological regeneration. Less is clear about the involvement of multipotent stem cells from blood in GI repair. We attempted to explore a role of bone marrow mesenchymal stromal cells (BMMSCs) and soluble stem cell factor (SCF) in GI mucosa regeneration in a rat model of inflammatory bowel diseases (IBD). BMMSCs labelled with the fluorescent dye PKH26 from donor rats were transfused into rats suffering indomethacin-induced GI injury. Experimental effects by BMMSCs transplant and SCF were determined by morphometry of intestinal mucosa, double labeling of PKH26 positive BMMSCs with endogenous proliferative and intestinal cell markers, and western blot and PCR analyses of the above molecular markers in the recipient rats relative to controls. PKH26 positive BMMSCs were found in the recipient mucosa, partially colocalizing with the proliferating cell nuclear antigen (PCNA), Lgr5, Musashi-1 and ephrin-B3. mRNA and protein levels of PCNA, Lgr5, Musashi-1 and ephrin-B3 were elevated in the intestine in BMMSCs-treated rats, most prominent in the BMMSCs-SCF co-treatment group. The mucosal layer and the crypt layer of the small intestine were thicker in BMMSCs-treated rats, more evident in the BMMSCs-SCF co-treatment group. BMMSCs and SCF participate in but may play a synergistic role in mucosal cell regeneration following experimentally induced intestinal injury. Bone marrow stem cell therapy and SCF administration may be of therapeutic value in IBD.

  2. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  3. Compton profiles and Mulliken’s populations of cobalt, nickel and copper tungstates: Experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Meena, B.S. [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324010, Rajasthan (India); Kumar, Kishor; Bhatt, Samir; Mund, H.S. [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2016-03-01

    We present the first ever studies on Compton profiles of AWO{sub 4} (A=Co, Ni and Cu) using 661.65 keV γ-rays emitted by {sup 137}Cs source. The experimental momentum densities have been employed to validate exchange and correlation potentials within linear combination of atomic orbitals (LCAO) method. Density functional theory (DFT) with local density approximation and generalized gradient approximation and also the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under LCAO scheme. The LCAO-B3LYP scheme is found to be in better agreement with the experimental data than other approximations considered in this work, suggesting applicability of B3LYP approach in predicting the electronic properties of these tungstates. The Mulliken’s population (MP) data show charge transfer from Co/Ni/Cu and W to O atoms. The experimental profiles when normalized to same area show almost similar localization of 3d electrons (in real space) of Ni and Cu which is lower than that of Co in their AWO{sub 4} environment.

  4. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-01-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  5. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-11-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  6. Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

    International Nuclear Information System (INIS)

    Ree, F.H.; Winter, N.W.

    1980-01-01

    Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

  7. Identification of SFBB-containing canonical and noncanonical SCF complexes in pollen of apple (Malus × domestica).

    Science.gov (United States)

    Minamikawa, Mai F; Koyano, Ruriko; Kikuchi, Shinji; Koba, Takato; Sassa, Hidenori

    2014-01-01

    Gametophytic self-incompatibility (GSI) of Rosaceae, Solanaceae and Plantaginaceae is controlled by a single polymorphic S locus. The S locus contains at least two genes, S-RNase and F-box protein encoding gene SLF/SFB/SFBB that control pistil and pollen specificity, respectively. Generally, the F-box protein forms an E3 ligase complex, SCF complex with Skp1, Cullin1 (CUL1) and Rbx1, however, in Petunia inflata, SBP1 (S-RNase binding protein1) was reported to play the role of Skp1 and Rbx1, and form an SCFSLF-like complex for ubiquitination of non-self S-RNases. On the other hand, in Petunia hybrida and Petunia inflata of Solanaceae, Prunus avium and Pyrus bretschneideri of Rosaceae, SSK1 (SLF-interacting Skp1-like protein1) is considered to form the SCFSLF/SFB complex. Here, we isolated pollen-expressed apple homologs of SSK1 and CUL1, and named MdSSK1, MdCUL1A and MdCUL1B. MdSSK1 was preferentially expressed in pollen, but weakly in other organs analyzed, while, MdCUL1A and MdCUL1B were almost equally expressed in all the organs analyzed. MdSSK1 transcript abundance was significantly (>100 times) higher than that of MdSBP1. In vitro binding assays showed that MdSSK1 and MdSBP1 interacted with MdSFBB1-S9 and MdCUL1, and MdSFBB1-S9 interacted more strongly with MdSSK1 than with MdSBP1. The results suggest that both MdSSK1-containing SCFSFBB1 and MdSBP1-containing SCFSFBB1-like complexes function in pollen of apple, and the former plays a major role.

  8. Lubricating-cooling fluid for machining of ceramic items

    Energy Technology Data Exchange (ETDEWEB)

    Revenko, Yu M; Karulov, A K; Maskayev, A K; Pedan, V P; Rumyantseva, T A

    1982-01-01

    Ammonium fluosilicate (I), hexamethylene tetramine (II), synthetic soap and air are added to the known lubricant-cooling fluid for machining of ceramic items in order to improve sanitary-hygienic properties of the SCF. The ratio of components is %: tetraborate of Na 0.1-0.3; tripolyphosphate of Na 0.05-0.2; triethanolamine 0.1-0.3; boric acid 0.6-1.0; I 0.003-0.008, II 0.003-0.008; SMS 0.02-0.05; air 0.005-0.002 and water the rest. The proposed SCF is prepared by mixing all the components in water at room temperature and careful mixing until complete dissolving. Tests were done on the machine EV642 equipped with a system of feeding the SCF into the cutting zone. Treatment of the nonresharpened plates made of oxide-carbide ceramics VOK-60 on the support surfaces is done with the help of a dish circle ACV 80/63 B2-100 with cross section 0.05 mm/double course. The irregularity is measured by the profile meter-profilogram. The SCF is fed into the cutting zone by -sprinkling. It is indicated that the proposed SCF guarantees production of higher technical-economic indicators: it improves wear stability of the diamond circles on the average by 30-40%; the irregularity of the treated surfaces improved by one class. In addition, because of changing the HF with its salts, the SCF does not cause irritation to the skin. The SCF is protected well from sludge, does not corrode the equipment, is easily washed off from the finished part by water at room temperature.

  9. Electron momentum distribution and electronic response of ceramic borides

    Energy Technology Data Exchange (ETDEWEB)

    Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324005 (India); Meena, B.S.; Mund, H.S. [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Sahariya, Jagrati [Department of Physics, Manipal University, Jaipur 303007 (India); Kumar, Kishor [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India)

    2017-03-15

    Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using {sup 137}Cs (661.65 keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.

  10. Calculation of electron spectra of stoichiometric and nitrogen-deficient zirconium nitrides

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Lisenko, A.A.; Zhurakovskij, E.A.; Bekenev, V.L.

    1984-01-01

    English structure using the method of associated plane waves - linear combinations of atom orbitals - coherent potential (APW-LCAO-CP) are given. The calculation results for ZrN electron spectrum indicate availability of a Zr-N binding and a Zr-N antibonding bands. The Fermi level lies in the antibonding metal band. While deffecting from the stoichiometric content the Fermi level simultaneously with filling the metal band shifts towards the Variation of the main kinetic parameters with increasing defectiveness in nitrogen is explained by increasing the number of antibonding collectivized electrons. Application of the combined method of APW-LCAO-CP gives a rather realistic picture of interatomic interaction in ZrNsub(x)

  11. Optical dielectric function of intrinsic amorphous silicon

    International Nuclear Information System (INIS)

    Ching, W.Y.; Lin, C.C.

    1978-01-01

    The imaginary part of the optical dielectric function epsilon 2 (ω) has been calculated using a continuous-random-tetrahedral network as the structural model for the atomic positions. Here the electronic energies and wave functions are determined by first-principles calculations with the method of linear combinations of atomic orbitals (LCAO), and the momentum matrix elements are evaluated directly from the LCAO wave functions. The calculated dielectric function is in good overall agreement with experiment. At energies within 1 eV above the threshold, the epsilon 2 curve shows some structures that are due to interband transitions between the localized states near the band gap

  12. Electronic structure of Ni{sub 2}TiAl: Theoretical aspects and Compton scattering measurement

    Energy Technology Data Exchange (ETDEWEB)

    Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India)

    2012-11-01

    In this paper, we report electron momentum density of Ni{sub 2}TiAl alloy using an in-house 20 Ci {sup 137}Cs (661.65 keV) Compton spectrometer. The experimental data have been analyzed in terms of energy bands and density of states computed using linear combination of atomic orbitals (LCAO) method. In the LCAO computations, we have considered local density approximation, generalized gradient approximation and recently developed second order generalized gradient approximation within the frame work of density functional theory. Anisotropies in theoretical Compton profiles along [1 0 0], [1 1 0] and [1 1 1] directions are also explained in terms of energy bands.

  13. Local time distribution of the SSC-associated HF-Doppler frequency shifts

    International Nuclear Information System (INIS)

    Kikuchi, T.; Sugiuchi, H.; Ishimine, T.

    1985-01-01

    The HF-Doppler frequency shift observed at the storm's sudden commencement is composed of a frequency increase (+) and decrease (-), and classified into four types, SCF(+ -), SCF(- +), SCF(+) and SCF(-). Since the latter two types are special cases of the former two types, two different kinds of electrical field exist in the F region and cause the ExB drift motion of plasma. HUANG (1976) interpreted the frequency increase of SCF(+ -) as due to the westward induction electric field proportional to delta H/ delta t and the succeeding frequency decrease due to the eastward conduction electric field which produces ionospheric currents responsible for the magnetic increase on the ground. In spite of his success in interpreting the SCF(+ -), some other interpretations are needed for the explanation of the whole set of SCF's, particularly SCF(- +). Local time distributions of the SCF's are derived from 41 SCF's which are observed on the HF standard signal (JJY) as received in Okinawa (path length =1600 km) and Kokubunji (60 km). It is shown that the SCF(+ -) appears mainly during the day, whereas the SCF(- +) is observed during the night. The results indicate that the preliminary frequency shift (+) of SCF(+ -) and (-) of SCF(- +) is caused by a westward electric field in the dayside hemisphere, while by an eastward electric field in the nightside hemisphere. The main frequency shift (-) of SCF(+ -) and (+) of SCF(- +) is caused by the reversed electric field. Consequently, the preliminary frequency shift is caused by the dusk-to-dawn electric field, while the main frequency shift by the dawn-to-dusk electric field

  14. Local time distribution of the SSC-associated HF-Doppler frequency shifts

    Science.gov (United States)

    Kikuchi, T.; Sugiuchi, H.; Ishimine, T.

    1985-01-01

    The HF-Doppler frequency shift observed at the storm's sudden commencement is composed of a frequency increase (+) and decrease (-), and classified into four types, SCF(+ -), SCF(- +), SCF(+) and SCF(-). Since the latter two types are special cases of the former two types, two different kinds of electrical field exist in the F region and cause the ExB drift motion of plasma. HUANG (1976) interpreted the frequency increase of SCF(+ -) as due to the westward induction electric field proportional to delta H/ delta t and the succeeding frequency decrease due to the eastward conduction electric field which produces ionospheric currents responsible for the magnetic increase on the ground. In spite of his success in interpreting the SCF(+ -), some other interpretations are needed for the explanation of the whole set of SCF's, particularly SCF(- +). Local time distributions of the SCF's are derived from 41 SCF's which are observed on the HF standard signal (JJY) as received in Okinawa (path length =1600 km) and Kokubunji (60 km). It is shown that the SCF(+ -) appears mainly during the day, whereas the SCF(- +) is observed during the night. The results indicate that the preliminary frequency shift (+) of SCF(+ -) and (-) of SCF(- +) is caused by a westward electric field in the dayside hemisphere, while by an eastward electric field in the nightside hemisphere. The main frequency shift (-) of SCF(+ -) and (+) of SCF(- +) is caused by the reversed electric field. Consequently, the preliminary frequency shift is caused by the dusk-to-dawn electric field, while the main frequency shift by the dawn-to-dusk electric field.

  15. The effect of stem cell factor on proliferation of human endometrial CD146+ cells

    Directory of Open Access Journals (Sweden)

    Mehri Fayazi

    2016-07-01

    Full Text Available Background: Stem cell factor (SCF is a transcriptional factor which plays crucial roles in normal proliferation, differentiation and survival in a range of stem cells. Objective: The aim of the present study was to examine the proliferation effect of different concentrations of SCF on expansion of human endometrial CD146+ cells. Materials and Methods: In this experimental study, total populations of isolated human endometrial suspensions after fourth passage were isolated by magnetic activated cell sorting (MACS into CD146+ cells. Human endometrial CD146+ cells were karyotyped and tested for the effect of SCF on proliferation of CD146+ cells, then different concentrations of 0, 12.5, 25, 50 and 100 ng/ml was carried out and mitogens-stimulated endometrial CD146+ cells proliferation was assessed by MTT assay. Results: Chromosomal analysis showed a normal metaphase spread and 46XX karyotype. The proliferation rate of endometrial CD146P + P cells in the presence of 0, 12.5, 25, 50 and 100 ng/ml SCF were 0.945±0.094, 0.962±0.151, 0.988±0.028, 1.679±0.012 and 1.129±0.145 respectively. There was a significant increase in stem/ stromal cell proliferation following in vitro treatment by 50 ng/ml than other concentrations of SCF (p=0.01. Conclusion: The present study suggests that SCF could have effect on the proliferation and cell survival of human endometrial CD146P+P cells and it has important implications for medical sciences and cell therapies

  16. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  17. searchSCF: Using MongoDB to Enable Richer Searches of Locally Hosted Science Data Repositories

    Science.gov (United States)

    Knosp, B.

    2016-12-01

    Science teams today are in the unusual position of almost having too much data available to them. Modern sensors and models are capable of outputting terabytes of data per day, which can make it difficult to find specific subsets of data. The sheer size of files can also make it time consuming to retrieve this big data from national data archive centers. Thus, many science teams choose to store what data they can on their local systems, but they are not always equipped with tools to help them intelligently organize and search their data. In its local data repository, the Aura Microwave Limb Sounder (MLS) science team at NASA's Jet Propulsion Laboratory has collected over 300TB of atmospheric science data from 71 missions/models that aid in validation, algorithm development, and research activities. When the project began, the team developed a MySQL database to aid in data queries, but this database was only designed to keep track of MLS and a few ancillary data sets, leving much of the data uncatalogued. The team has also seen database query time rise over the life of the mission. Even though the MLS science team's data holdings are not the size of a national data center's, team members still need tools to help them discover and utilize the data that they have on-hand. Over the past year, members of the science team have been looking for solutions to (1) store information on all the data sets they have collected in a single database, (2) store more metadata about each data file, (3) develop queries that can find relationships among these disparate data types, and (4) plug any new functions developed around this database into existing analysis, visualization, and web tools, transparently to users. In this presentation, I will discuss the searchSCF package that is currently under development. This package includes a NoSQL database management system (MongoDB) and a set of Python tools that both ingests data into the database and supports user queries. I will also

  18. Application of gradient-corrected density functional theory to the structures and thermochemistries of ScF3, TiF4, VF5, and CrF6

    International Nuclear Information System (INIS)

    Russo, T.V.; Martin, R.L.; Jeffrey Hay, P.

    1995-01-01

    Density functional theory (DFT) and Hartree--Fock (HF) calculations are reported for the family of transition metal fluorides ScF 3 , TiF 4 , VF 5 , and CrF 6 . Both HF and the local-density approximation (LDA) yield excellent agreement with experimental bond lengths, while the B-LYP gradient-corrected density functional gives bond lengths 0.04-0.05 A too long. An investigation of various combinations of exchange and correlation functionals shows that, for this series, the origin of this behavior lies in the Becke exchange functional. Much improved bond distances are found using the hybrid HF/DFT functional advocated by Becke. This approximation also leads to much improved thermochemistries. The LDA overestimates average bond energies in this series by 30-40 kcal/mol, whereas the B-LYP functional overbinds by only ∼8-12 kcal/mol, and the hybrid HF/DFT method overbinds by only ∼2 kcal/mol. The hybrid method predicts the octahedral isomer of CrF 6 to be more stable than the trigonal prismatic form by 14 kcal/mol. Comparison of theoretical vibrational frequencies with experiment supports the assignment of an octahedral geometry

  19. The effects of supplementation with P-Synephrine alone and in combination with caffeine on resistance exercise performance.

    Science.gov (United States)

    Ratamess, Nicholas A; Bush, Jill A; Kang, Jie; Kraemer, William J; Stohs, Sidney J; Nocera, Vincenzo G; Leise, Megan D; Diamond, Keith B; Faigenbaum, Avery D

    2015-01-01

    Little is known concerning the potential ergogenic effects of p-synephrine supplementation. Therefore, the purpose of the present study was to examine the effects of supplementation with p-synephrine alone and in combination with caffeine on free-weight resistance exercise performance. Twelve healthy, college-aged men performed a control (CT) resistance exercise protocol consisting of 6 sets of squats for up to 10 repetitions per set using 80% of their one repetition-maximum (1RM) with 2 min of rest in between sets. Each subject was randomly assigned (in double-blind, balanced manner) to a treatment sequence consisting of use of 3 supplements: p-synephrine (S; 100 mg), p-synephrine + caffeine (SCF; 100 mg of p-synephrine plus 100 mg of caffeine), or a placebo (P). For each supplement treatment (separated by 1 week), subjects consumed the supplement for 3 days prior to each protocol and the morning of each protocol, and subsequently did not consume any supplements for 3 days following (i.e. wash-out period). On each protocol day, subjects reported to the lab at a standard time, consumed a supplement, sat quietly for 45 min, performed the resistance exercise protocol, and sat quietly for 30 min post exercise. Performance (repetition number, force, velocity and power), blood lactate, and ratings of perceived exertion (RPE) data were collected during each protocol. Supplements SCF and S produced a significantly (P performed than CT (by 11.0 ± 8.0%) and P (by 6.0 ± 7.0%) and a 10.6 ± 12.0% greater increase in volume load per protocol than CT and P. Most of the differences were seen during the last 3 sets. Mean power and velocity for all 6 sets were significantly higher in SCF compared to CT and P by ~6.2 ± 8.0%. No supplement effects were observed in RPE or blood lactate, and no adverse side effects were observed or reported. S and SCF augmented resistance exercise performance (total repetitions, volume load) without increasing blood lactate or RPE. The addition of

  20. Application of supercritical fluid extraction in analytical science

    International Nuclear Information System (INIS)

    Kumar, Pradeep

    2015-01-01

    , the purification of polymers from residual solvents or monomers, the extrusion of elastomers, the synthesis of polymers and composites. Similarly, SCF finds application in Chemical industry, Material industry, Textile industry, Waste treatment and valorization. In the present talk application of SCF to various fields will be discussed. (author )

  1. Design of Recombinant Stem Cell Factor macrophage Colony Stimulating Factor Fusion Proteins and their Biological Activity In Vitro

    Science.gov (United States)

    Chen, Tao; Yang, Jie; Wang, Yuelang; Zhan, Chenyang; Zang, Yuhui; Qin, Junchuan

    2005-05-01

    Stem cell factor (SCF) and macrophage colony stimulating factor (M-CSF) can act in synergistic way to promote the growth of mononuclear phagocytes. SCF-M-CSF fusion proteins were designed on the computer using the Homology and Biopolymer modules of the software packages InsightII. Several existing crystal structures were used as templates to generate models of the complexes of receptor with fusion protein. The structure rationality of the fusion protein incorporated a series of flexible linker peptide was analyzed on InsightII system. Then, a suitable peptide GGGGSGGGGSGG was chosen for the fusion protein. Two recombinant SCF-M-CSF fusion proteins were generated by construction of a plasmid in which the coding regions of human SCF (1-165aa) and M-CSF (1-149aa) cDNA were connected by this linker peptide coding sequence followed by subsequent expression in insect cell. The results of Western blot and activity analysis showed that these two recombinant fusion proteins existed as a dimer with a molecular weight of 84 KD under non-reducing conditions and a monomer of 42 KD at reducing condition. The results of cell proliferation assays showed that each fusion protein induced a dose-dependent proliferative response. At equimolar concentration, SCF/M-CSF was about 20 times more potent than the standard monomeric SCF in stimulating TF-1 cell line growth, while M-CSF/SCF was 10 times of monomeric SCF. No activity difference of M-CSF/SCF or SCF/M-CSF to M-CSF (at same molar) was found in stimulating the HL-60 cell linear growth. The synergistic effect of SCF and M-CSF moieties in the fusion proteins was demonstrated by the result of clonogenic assay performed with human bone mononuclear, in which both SCF/M-CSF and M-CSF/SCF induced much higher number of CFU-M than equimolar amount of SCF or M-CSF or that of two cytokines mixture.

  2. Cloning of Soluble Human Stem Cell Factor in pET-26b(+) Vector.

    Science.gov (United States)

    Asghari, Salman; Shekari Khaniani, Mahmoud; Darabi, Masood; Mansoori Derakhshan, Sima

    2014-01-01

    Stem cell factor (SCF) plays an important role in the survival, proliferation and differentiation of hematopoietic stem cells and progenitor cells. Potential therapeutic applications of SCF include hematopoietic stem cell mobilization, exvivo stem/progenitor cell expansion, gene therapy, and immunotherapy. Considering the cost and problem in accessibility of this product in Iran, clears the importance of indigenizing production of rhSCF. In the present work, we describe the construction of the soluble rhSCF expression vector in pET-26b (+) with periplasmic localization potential. Following PCR amplification of human SCF ORF, it is cloned in pET-26b (+) vector in NcoI and XhoI sites. The recombinant construct was transformed into BL21 (DE3) Ecoli strains. The construction of recombinant vector was verified by colony PCR and sequence analysis of pET26b-hSCF vector. Sequence analyses proved that human SCF ORF has been inserted into NcoI and XhoI site with correct orientation downstream of strong T7 promotor and showed no nucleotide errors. The SCF ORF was successfully cloned in pET-26b (+) expression vector and is ready for future production of SCF protein.

  3. Resveratrol improves prostate fibrosis during progression of urinary dysfunction in chronic prostatitis.

    Science.gov (United States)

    He, Yi; Zeng, Hui-Zhi; Yu, Yang; Zhang, Jia-Shu; Duan, Xingping; Zeng, Xiao-Na; Gong, Feng-Tao; Liu, Qi; Yang, Bo

    2017-09-01

    We investigated whether prostate fibrosis was associated with urinary dysfunction in chronic prostatitis (CP) and whether resveratrol improved urinary dysfunction and the underlying molecular mechanism. Rat model of CP was established via subcutaneous injections of DPT vaccine and subsequently treated with resveratrol. Bladder pressure and volume tests investigated the effect of resveratrol on urinary dysfunction in CP rats. Western blotting and immunohistochemical staining examined the expression level of C-kit/SCF and TGF-β/Wnt/β-catenin. Compared to the control group, the maximum capacity of the bladder, residual urine volume and maximum voiding pressure, the activity of C-kit/SCF and TGF-β/Wnt/β-catenin pathways were increased significantly in the CP group. Resveratrol treatment significantly improved these factors. CP induced significantly prostate fibrosis, which exhibits a close relationship with urinary dysfunction. Resveratrol improved fibrosis, which may be associated with the suppression of C-kit/SCF and TGF-β/Wnt/β-catenin pathway. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Residues 39-56 of Stem Cell Factor Protein Sequence Are Capable of Stimulating the Expansion of Cord Blood CD34+ Cells.

    Science.gov (United States)

    Shen, Bin; Jiang, Wenhong; Fan, Jie; Dai, Wei; Ding, Xinxin; Jiang, Yongping

    2015-01-01

    Stem cell factor (SCF) can stimulate hematopoietic stem cell (HSC) expansion; however, the specific structural region(s) of SCF protein that are critical for this function are still unknown. A novel monoclonal antibody (named 23C8) against recombinant human SCF (rhSCF) was previously found to inhibit the ability of rhSCF to enhance HSC expansion, making it possible to identify the relevant active region to HSC. Eleven polypeptides were synthesized, which were designed to cover the full-length of rhSCF, with overlaps that are at least 3 amino acids long. ELISA was used to identify the polypeptide(s) that specifically react with the anti-SCF. The effects of the synthetic polypeptides on human HSC expansion, or on the ability of the full-length rhSCF to stimulate cell proliferation, were evaluated ex vivo. Total cell number was monitored using hemocytometer whereas CD34+ cell number was calculated based on the proportion determined via flow cytometry on day 6 of culture. Of all polypeptides analyzed, only one, named P0, corresponding to the SCF protein sequence at residues 39-56, was recognized by 23C8 mAb during ELISA. P0 stimulated the expansion of CD34+ cells derived from human umbilical cord blood (UCB). Addition of P0 increased the numbers of total mononucleated cells and CD34+ cells, by ~2 fold on day 6. P0 also showed partial competition against full-length rhSCF in the ex vivo cell expansion assay. Residues 39-56 of rhSCF comprise a critical functional region for its ability to enhance expansion of human UCB CD34+ cells. The peptide P0 is a potential candidate for further development as a synthetic substitute for rhSCF in laboratory and clinical applications.

  5. Supply Chain Finance in China: Business Innovation and Theory Development

    Directory of Open Access Journals (Sweden)

    Xiaohong Liu

    2015-11-01

    Full Text Available Supply chain finance (SCF is concerned with the capital flows within a supply chain, an area often neglected in past decades, while SCF does have an impact on a firm’s capability to adopt sustainable supply chain management (SCM practices. The aim of this study is to explore new insight from a growing body of research which is investigating SCF issues in China, an evolving transition economy. A content analysis on a review of 151 Chinese-written SCF papers from 2004–2014, based on a sample of 45 leading Chinese journals (Chinese Social Science Citation Index, CSSCI was conducted from three perspectives: topical coverage, theoretical application and methodological inquiry. The study reveals that the research stream of SCF in China has emerged and evolved to a considerable extent. However, the SCF phenomenon in China is not exactly the same as “SCF” as it is perceived in the mature economy, which is articulated in mainstream SCM English literature. The Chinese business context in which SCF has been implemented has played a dominant role in initiating, affecting and even shaping SCF. This study represents the first endeavor in the field of SCM. It diffuses the Chinese-written SCF research in mainstream SCM English literature.

  6. Cloning of Soluble Human Stem Cell Factor in pET-26b(+ Vector

    Directory of Open Access Journals (Sweden)

    Salman Asghari

    2014-03-01

    Full Text Available Purpose: Stem cell factor (SCF plays an important role in the survival, proliferation and differentiation of hematopoietic stem cells and progenitor cells. Potential therapeutic applications of SCF include hematopoietic stem cell mobilization, exvivo stem/progenitor cell expansion, gene therapy, and immunotherapy. Considering the cost and problem in accessibility of this product in Iran, clears the importance of indigenizing production of rhSCF. In the present work, we describe the construction of the soluble rhSCF expression vector in pET-26b (+ with periplasmic localization potential. Methods: Following PCR amplification of human SCF ORF, it is cloned in pET-26b (+ vector in NcoI and XhoI sites. The recombinant construct was transformed into BL21 (DE3 Ecoli strains. Results: The construction of recombinant vector was verified by colony PCR and sequence analysis of pET26b-hSCF vector. Sequence analyses proved that human SCF ORF has been inserted into NcoI and XhoI site with correct orientation downstream of strong T7 promotor and showed no nucleotide errors. Conclusion: The SCF ORF was successfully cloned in pET-26b (+ expression vector and is ready for future production of SCF protein.

  7. Expression of the stem cell factor in fibroblasts, endothelial cells, and macrophages in periapical tissues in human chronic periapical diseases.

    Science.gov (United States)

    Shen, S Q; Wang, R; Huang, S G

    2017-03-08

    Stem cell factor (SCF), an important stem cell cytokine, has multiple functions. Fibroblasts (FBs), mature mast cells, endothelial cells (ECs), and eosinophil granulocytes can produce SCF in the inflammatory process. Therefore, we aimed to observe SCF expression in FBs, ECs, and macrophages (MPs) in periapical tissues in human chronic periapical disease and investigate the effects of cells expressing SCF in pathogenesis of the disease. Healthy (N = 20), periapical cyst (N = 15), and periapical granuloma (N = 15) tissues were fixed in 10% formalin for 48 h, embedded in paraffin, and stained with hematoxylin and eosin to observe histological changes. SCF expression was observed in FBs, ECs, and MPs in periapical tissues by double immunofluorescence. CD334, CD31, and CD14 are specific markers of FBs, ECs, and MPs, respectively. Results showed that densities of CD334-SCF double-positive FBs, CD31-SCF double-positive ECs, and CD14-SCF double-positive MPs were significantly increased in periapical tissue groups (P periapical tissue groups (P > 0.05). CD14-SCF double-positive MP density was considerably higher in periapical granulomas than in cysts (P periapical tissues, suggesting that the cells might be related to occurrence, development, and pathogenesis of chronic periapical disease.

  8. Sustained release of stem cell factor in a double network hydrogel for ex vivo culture of cord blood-derived CD34+ cells.

    Science.gov (United States)

    Zhang, Yuanhao; Pan, Xiuwei; Shi, Zhen; Cai, Haibo; Gao, Yun; Zhang, Weian

    2018-04-01

    Stem cell factor (SCF) is considered as a commonly indispensable cytokine for proliferation of haematopoietic stem cells (HSCs), which is used in large dosages during ex vivo culture. The work presented here aimed to reduce the consumption of SCF by sustained release but still support cells proliferation and maintain the multipotency of HSCs. Stem cell factor was physically encapsulated within a hyaluronic acid/gelatin double network (HGDN) hydrogel to achieve a slow release rate. CD34 + cells were cultured within the SCF-loaded HGDN hydrogel for 14 days. The cell number, phenotype and functional capacity were investigated after culture. The HGDN hydrogels had desirable properties and encapsulated SCF kept being released for more than 6 days. SCF remained the native bioactivity, and the proliferation of HSCs within the SCF-loaded HGDN hydrogel was not affected, although the consumption of SCF was only a quarter in comparison with the conventional culture. Moreover, CD34 + cells harvested from the SCF-loaded HGDN hydrogels generated more multipotent colony-forming units (CFU-GEMM). The data suggested that the SCF-loaded HGDN hydrogel could support ex vivo culture of HSCs, thus providing a cost-effective culture protocol for HSCs. © 2017 John Wiley & Sons Ltd.

  9. Stem cell factor expression after renal ischemia promotes tubular epithelial survival.

    Directory of Open Access Journals (Sweden)

    Geurt Stokman

    Full Text Available BACKGROUND: Renal ischemia leads to apoptosis of tubular epithelial cells and results in decreased renal function. Tissue repair involves re-epithelialization of the tubular basement membrane. Survival of the tubular epithelium following ischemia is therefore important in the successful regeneration of renal tissue. The cytokine stem cell factor (SCF has been shown to protect the tubular epithelium against apoptosis. METHODOLOGY/PRINCIPAL FINDINGS: In a mouse model for renal ischemia/reperfusion injury, we studied how expression of c-KIT on tubular epithelium and its ligand SCF protect cells against apoptosis. Administration of SCF specific antisense oligonucleotides significantly decreased specific staining of SCF following ischemia. Reduced SCF expression resulted in impaired renal function, increased tubular damage and increased tubular epithelial apoptosis, independent of inflammation. In an in vitro hypoxia model, stimulation of tubular epithelial cells with SCF activated survival signaling and decreased apoptosis. CONCLUSIONS/SIGNIFICANCE: Our data indicate an important role for c-KIT and SCF in mediating tubular epithelial cell survival via an autocrine pathway.

  10. Targeting kit activation: a potential therapeutic approach in the treatment of allergic inflammation

    DEFF Research Database (Denmark)

    Jensen, Bettina M; Metcalfe, Dean D; Gilfillan, Alasdair M

    2007-01-01

    The prevalence of allergic diseases is increasing worldwide. Hence, there is continued need for novel pharmacological therapies for the treatment of these disorders. As the mast cell is one of the essential cells that contributes to the inflammation associated with allergic diseases, this cell type......E-receptor) on the cell surface. These mediators also contribute to the late and chronic stages of allergic inflammation. Thus, the IgE/antigen response has been a major focus in the development of new drugs targeting mast cells. The essential role that stem cell factor (SCF) and its receptor, Kit, play in mast cell...... remains an attractive target for such pharmacological intervention. Mast cells are major players in the early phase of the allergic response since they generate and release a variety of inflammatory mediators following antigen-dependent aggregation of IgE-bound FcepsilonRI (high affinity Ig...

  11. Facile Fabrication of 3D Hierarchically Porous Carbon Foam as Supercapacitor Electrode Material

    Directory of Open Access Journals (Sweden)

    Yunfang Gao

    2018-04-01

    Full Text Available A hierarchically porous 3D starch-derived carbon foam (SCF with a high specific surface area (up to 1693 m2·g−1 was first prepared by a facile solvothermal treatment, in which Na2CO3 is used as both the template and activating agent. The hierarchically porous structure and high specific area endow the SCF with favorable electrochemical properties such as a high specific capacitance of 179.6 F·g−1 at 0.5 A·g−1 and a great rate capability and cycling stability, which suggest that the material can be a promising candidate for energy storage applications.

  12. Blending of soluble corn fiber with pullulan, sorbitol, or fructose attenuates glycemic and insulinemic responses in the dog and affects hydrolytic digestion in vitro.

    Science.gov (United States)

    de Godoy, M R C; Knapp, B K; Bauer, L L; Swanson, K S; Fahey, G C

    2013-08-01

    The objective of these experiments was to measure in vitro hydrolytic digestion and glycemic and insulinemic responses of select carbohydrate blends, all containing the novel carbohydrate soluble corn fiber (SCF). Two SCF that varied in their method of production were used to formulate the carbohydrate blends. One set of blends contained a SCF that was spray dried (SCFsd) and then blended with different amounts of either pullulan, sorbitol, or fructose. The other set of blends contained a SCF produced using longer evaporation time (SCF) and then blended with different ratios of pullulan, sorbitol, and fructose. Free sugar concentrations found in the individual SCFsd and SCF substrates were low but varied. Spray-dried soluble corn fiber had a reduced free sugar concentration compared with SCF (2.8 vs. 14.2%). Glucose was the main free sugar found in both SCFsd and SCF but at different concentrations (2.7 vs. 12.7%, respectively). The majority of the SCFsd blends were completely hydrolyzed to their monosaccharide components. Glucose accounted for most of the hydrolyzed monosaccharides for SCFsd and all the SCFsd blends. Hydrolyzed monosaccharide concentrations for the SCF:pullulan:sorbitol:fructose blends followed similar trends to the SCFsd blends where greater percentages of fructose and sorbitol resulted in decreased (P sorbitol. Total released monosaccharides were high in SCFsd blends containing either 50% fructose or sorbitol, but the combination resulted in reduced concentrations of glucose released (P sorbitol:fructose blends also had intermediate to high released monosaccharides as a result of in vitro hydrolytic digestion. All SCF blends resulted in decreased glycemic and insulinemic responses compared with the maltodextrin control (P sorbitol in the blends had the greatest impact on glycemic and insulinemic responses, even at concentrations as low as 5% of the blends. Overall, SCF and their blends may prove beneficial as components of low glycemic

  13. Resveratrol improves urinary dysfunction in rats with chronic prostatitis and suppresses the activity of the stem cell factor/c-Kit signaling pathway.

    Science.gov (United States)

    Yu, Yang; Jiang, Jiang; He, Yi; Wang, Wei; Shen, Chen; Yang, Bo

    2017-08-01

    Chronic prostatitis (CP) is a common urological disorder, with bladder voiding dysfunction being the primary clinical manifestation. Resveratrol is polyphenolic compound isolated from numerous plants, with widely‑reported anti-inflammatory properties. The present study aimed to investigate whether resveratrol may improve overactive bladder in rats with CP and to investigate the underlying molecular mechanisms. Furthermore, the potential pharmacological synergy between resveratrol and solifenacin was also investigated as a potential treatment for CP. Following the successful establishment of a rat model of CP by subcutaneously injecting DPT vaccine, rats were treated with resveratrol or a combination of resveratrol + solifenacin. Bladder pressure and volume tests were performed to investigate the effect of resveratrol and solifenacin on urinary dysfunction in rats with chronic prostatitis. Western blot analysis and immunohistochemical staining were used to examine the expression of c‑Kit receptor, stem cell factor (SCF), AKT and phosphorylated‑AKT (p‑AKT) in the bladder tissue. The results of the bladder pressure and volume test indicated that the maximum capacity of the bladder, residual urine volume and maximum voiding pressure in the control group were 0.57 ml, 0.17 ml and 29.62 cm H2O, respectively. These values were increased by 71, 27 and 206% in rats in the CP group compared with the control group. Following treatment with resveratrol, the results in the resveratrol group were reduced by 25.77, 44.23 and 13.32% compared with the CP group. The results of western blot analysis, immunohistochemical staining and immunofluorescence labeling demonstrate that the protein expression of SCF, c‑Kit and p‑AKT in the bladder of rats in the CP group was 4.32, 6.13 and 6.31 times higher compared with the control group, respectively. Following treatment with resveratrol, protein expression was significantly reduced. However, no significant differences

  14. Encapsulation of a trinuclear silver(I) cluster by two imido-nitrido metalloligands [{Ti(eta5-C5Me5)(micro-NH)}3(micro3-N)].

    Science.gov (United States)

    Martín, Avelino; Martínez-Espada, Noelia; Mena, Miguel; Yélamos, Carlos

    2007-07-28

    Treatment of the metalloligand [{Ti(eta(5)-C(5)Me(5))(micro-NH)}(3)(micro(3)-N)] with silver(i) trifluoromethanesulfonate in different molar ratios gives the ionic compounds [Ag{(micro(3)-NH)(3)Ti(3)(eta(5)-C(5)Me(5))(3)(micro(3)-N)}(2)][O(3)SCF(3)] and [Ag{(micro(3)-NH)(3)Ti(3)(eta(5)-C(5)Me(5))(3)(micro(3)-N)}][O(3)SCF(3)] or the triangular silver cluster [(CF(3)SO(2)O)(3)Ag(3){(micro(3)-NH)(3)Ti(3)(eta(5)-C(5)Me(5))(3)(micro(3)-N)}(2)] in which each face is capped by a metalloligand.

  15. Tranilast prevents renal interstitial fibrosis by blocking mast cell infiltration in a rat model of diabetic kidney disease.

    Science.gov (United States)

    Yin, Dan-Dan; Luo, Jun-Hui; Zhao, Zhu-Ye; Liao, Ying-Jun; Li, Ying

    2018-05-01

    Renal interstitial fibrosis is a final pathway that is observed in various types of kidney diseases, including diabetic kidney disease (DKD). The present study investigated the effect of tranilast on renal interstitial fibrosis and the association between its role and mast cell infiltration in a rat model of DKD. A total of 30 healthy 6‑week‑old male Sprague‑Dawley rats were randomly divided into the following four groups: Normal control group; DKD model group; low‑dose tranilast group (200 mg/kg/day); and high‑dose tranilast group (400 mg/kg/day). The morphological alterations of tubulointerstitial fibrosis were evaluated by Masson's trichrome staining, while mast cell infiltration into the renal tubular interstitium was measured by toluidine blue staining and complement C3a receptor 1 (C3aR) immunohistochemical staining (IHC). The expression of fibronectin (FN), collagen I (Col‑I), stem cell factor (SCF) and proto‑oncogene c‑kit (c‑kit) was detected by IHC, western blotting and reverse transcription‑quantitative‑polymerase chain reaction. The results demonstrated that tubulointerstitial fibrosis and mast cell infiltration were observed in DKD model rats, and this was improved dose‑dependently in the tranilast treatment groups. The expression of FN, Col‑I, SCF and c‑kit mRNA and protein was upregulated in the tubulointerstitium of DKD model rats compared with the normal control rats, and tranilast inhibited the upregulated expression of these markers. Furthermore, the degree of SCF and c‑kit expression demonstrated a significant positive correlation with C3aR‑positive mast cells and the markers of renal interstitial fibrosis. The results of the present study indicate that mast cell infiltration may promote renal interstitial fibrosis via the SCF/c‑kit signaling pathway. Tranilast may prevent renal interstitial fibrosis through inhibition of mast cell infiltration mediated through the SCF/c-kit signaling pathway.

  16. In vitro effects of recombinant human stem cell factor on hematopoietic cells from patients with acute radiation sickness

    International Nuclear Information System (INIS)

    Li Chuansheng; Cheng Tao; Xu Yanqun

    1994-01-01

    The effects of rhSCF, rhPIXY 321, rhGM-CSF and rhIL-3 on clonal proliferation of hematopoietic cells from five cases of acute radiation sickness were studied. The results showed that rhSCF could stimulate clonal proliferation of normal hematopoietic cells and the best results were obtained when the concentration of rhSCF was 5 x 10 4 ng/L. Clonal proliferation of hematopoietic cells from four cases of acute radiation sickness was stimulated while that from one case was inhibited. Moreover, the responsiveness of cells to rhSCF was correlated with the doses of radiation. Analysis of cell surface antigen, cell morphology and histochemistry revealed that rhSCF promoted predominantly the proliferation of granulocyte-macrophage lineage. rhSCF in combination with other three factors could further enhance the clonal proliferation of hematopoietic cells. The effects of rhPIXY 321, a fusion protein of GM-CSF and IL-3, were also analysed and found it to be a novel valuable hematopoietic growth factor

  17. Optimal ex vivo expansion of neutrophils from PBSC CD34+ cells by a combination of SCF, Flt3-L and G-CSF and its inhibition by further addition of TPO

    Directory of Open Access Journals (Sweden)

    Turner Marc L

    2007-10-01

    Full Text Available Abstract Background Autologous mobilised peripheral blood stem cell (PBSC transplantation is now a standard approach in the treatment of haematological diseases to reconstitute haematopoiesis following myeloablative chemotherapy. However, there remains a period of severe neutropenia and thrombocytopenia before haematopoietic reconstitution is achieved. Ex vivo expanded PBSC have been employed as an adjunct to unmanipulated HSC transplantation, but have tended to be produced using complex cytokine mixtures aimed at multilineage (neutrophil and megakaryocyte progenitor expansion. These have been reported to reduce or abrogate neutropenia but have little major effect on thrombocytopenia. Selective megakaryocyte expansion has been to date ineffective in reducing thrombocytopenia. This study was implemented to evaluate neutrophil specific rather than multilineage ex vivo expansion of PBSC for specifically focusing on reduction or abrogation of neutropenia. Methods CD34+ cells (PBSC were enriched from peripheral blood mononuclear cells following G-CSF-mobilisation and cultured with different permutations of cytokines to determine optimal cytokine combinations and doses for expansion and functional differentiation and maturation of neutrophils and their progenitors. Results were assessed by cell number, morphology, phenotype and function. Results A simple cytokine combination, SCF + Flt3-L + G-CSF, synergised to optimally expand and mature neutrophil progenitors assessed by cell number, phenotype, morphology and function (superoxide respiratory burst measured by chemiluminescence. G-CSF appears mandatory for functional maturation. Addition of other commonly employed cytokines, IL-3 and IL-6, had no demonstrable additive effect on numbers or function compared to this optimal combination. Addition of TPO, commonly included in multilineage progenitor expansion for development of megakaryocytes, reduced the maturation of neutrophil progenitors as assessed

  18. Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

    Directory of Open Access Journals (Sweden)

    Jäntschi Lorentz

    2016-12-01

    Full Text Available Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI. The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation. Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.

  19. Assessing the usability and potential value of seasonal climate forecasts in land management decisions in the southwest UK: challenges and reflections

    Science.gov (United States)

    Soares, Marta Bruno

    2017-06-01

    The potential usability and benefits of seasonal climate forecasts (SCF) to help inform decision-making processes is widely accepted. However, the practical use of SCF in Europe is still fairly recent and, as such, current knowledge of the added benefits of SCF in supporting and improving decision-making is limited. This study is based on research conducted to co-develop a semi-operational climate service prototype - the Land Management Tool (LMTool) - with farmers in South West regions of the UK. The value of the SCF provided to the farmers was examined to help us understand the usability and (potential) value of these forecasts in farmers' decisions during the winter months of 2015/2016. The findings from the study point to the need to explore and develop (new) research methods capable of addressing the complexity of the decision-making processes, such as those in the farming sector. The farmers who used the SCF perceived it as useful and usable as it helped them change and adapt their decision-making and thus, avoid unnecessary costs. However, to fully grasp the potential value of using SCF, farmers emphasised the need for the provision of SCF for longer periods of time to allow them to build trust and confidence in the information provided. This paper contributes to ongoing discussions about how to assess the use and value of SCF in decision-making processes in a meaningful and effective way.

  20. A source classification framework supporting pollutant source mapping, pollutant release prediction, transport and load forecasting, and source control planning for urban environments

    DEFF Research Database (Denmark)

    Lützhøft, Hans-Christian Holten; Donner, Erica; Wickman, Tonie

    2012-01-01

    for this purpose. Methods Existing source classification systems were examined by a multidisciplinary research team, and an optimised SCF was developed. The performance and usability of the SCF were tested using a selection of 25 chemicals listed as priority pollutants in Europe. Results The SCF is structured...... in the form of a relational database and incorporates both qualitative and quantitative source classification and release data. The system supports a wide range of pollution monitoring and management applications. The SCF functioned well in the performance test, which also revealed important gaps in priority...

  1. Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method

    Directory of Open Access Journals (Sweden)

    N.Yoshida

    2007-09-01

    Full Text Available An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM, the reference interaction site model (RISM-SCF and the three dimensional (3D RISM-SCF.

  2. EVALUATION OF ENEMAS CONTAINING SUCRALFATE IN TISSUE CONTENT OF MUC-2 PROTEIN IN EXPERIMENTAL MODEL OF DIVERSION COLITIS.

    Science.gov (United States)

    Fernandez, Oscar Orlando Araya; Pereira, José Aires; Campos, Fábio Guilherme; Araya, Carolina Mardegan; Marinho, Gabriele Escocia; Novo, Rafaela de Souza; Oliveira, Thais Silva de; Franceschi, Yara Tinoco; Martinez, Carlos Augusto Real

    2017-01-01

    The effects of topical application of sucralfate (SCF) on the tissue content of MUC-2 protein have not yet been evaluated in experimental models of diversion colitis. To measure the tissue content of MUC-2 protein in the colonic mucosa diverted from fecal stream submitted to the SCF intervention. Thirty-six rats underwent derivation of intestinal transit through proximal colostomy and distal mucous fistula. The animals were divided into three groups which were submitted application of enemas with saline, SCF 1 g/kg/day and SCF 2 g/kg/day. Each group was divided into two subgroups, according to euthanasia was done after two or four weeks. The colitis diagnosis was established by histopathological study and the inflammatory intensity was evaluated by previously validated scale. The MUC-2 protein was identified by immunohistochemistry and the tissue content was measured computerized morphometry). The application of enemas with SCF in the concentration of 2 g/kg/day reduced inflammatory score of the segments that were diverted from fecal stream. The content of MUC-2 in diverted colon of the animals submitted to the intervention with SCF, independently of intervention period and the used concentration, was significantly greater than animals submitted to the application of enemas containing saline (p< 0.01). The content of MUC-2 after the intervention with SCF in the concentration of 2 g/kg/day was significantly higher when compared to the animals submitted to the application containing SCF at concentration of 1.0 g/kg/day (p<0.01). The tissue content of MUC-2 reached the highest values after intervention with SCF in the concentration of 2 g/kg/day for four weeks (p<0.01). Conclusion: The preventive application of enemas containing SCF reduces the inflammatory score and avoids the reduction of tissue content of MUC-2, suggesting that the substance is a valid therapeutic strategy to preserve the mucus layer that covers the intestinal epithelium.

  3. A neutronic assessment of the new Spherical Cermets Fuel concept for the BWR-PB reactor

    International Nuclear Information System (INIS)

    Benchrif, A.; Chetaine, A.; Amsil, H.; Bounakhla, M.

    2010-01-01

    The tri-structural-isotopic (TRISO) fuel directly cooled by boiling light water is used in the boiling water reactor with pebble-bed coated particles (BWR-PB). At the lower coolant temperature, the TRISO fuel particles demonstrate an unacceptable irradiation swelling in the silicon carbide coating layer during a fuel cycle. So, the objectives of this paper, on the one hand is to evaluate some neutronic parameters of a new fuel concept, Spherical Cermets Fuel (SCF), for a BWR-PB reactor. On the other hand, to assess the fact of SCF fuel concept on the fuel assembly lifetime and the burn-up characteristic. All the parameters as well as Infinite Multiplication Factor, Spectrum Index, Instantaneous Conversion Ratio and Neutron Energy Spectrum was calculated then compared for the TRISO and the SCF fuel concept. It can be seen from the assessment of fuel assembly burn-up characteristics that the normalised neutron spectra of all the assembly's parts pointed out a thermal spectrum for the SCF fuel assembly's parts than the TRISO one. The SCF fuel element increase the assembly life time about 6.1 EFPY corresponding 8000 MWd/t. So, the fuel assembly can be operated for a reasonably long period without outside refuelling. The difference in the assembly lifetime might leads to SCF fuel concept adopted, because the geometry and concept of TRISO fuel particles are wholly different to SCF ones. (author)

  4. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

    International Nuclear Information System (INIS)

    Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa

    2015-01-01

    We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well

  5. Why does the Aitken extrapolation often help to attain convergence in self-consistent field calculations?

    International Nuclear Information System (INIS)

    Cioslowski, J.

    1988-01-01

    The Aitken (three-point) extrapolation is one of the most popular convergence accelerators in the SCF calculations. The conditions that guarantee the Aitken extrapolation to bring about an unconditional convergence in the SCF process are examined. Classification of the SCF divergences is presented and it is shown that the extrapolation can be expected to work properly only in the case of oscillatory divergence

  6. 40 CFR 63.365 - Test methods and procedures.

    Science.gov (United States)

    2010-07-01

    ...=standard volume, 24.05 liters per mole (L/mole)=22.414 L/mole ideal gas law constant corrected to 20 °C and 101.325 kPa (385.32 scf per mole (scf/mole)=359 scf/mole ideal gas law constant corrected to 68 °F and... be determined by either: (A) Weighing the ethylene oxide gas cylinder(s) used to charge the...

  7. Novel UV-emitting single crystalline film phosphors grown by LPE method

    International Nuclear Information System (INIS)

    Zorenko, Y.; Gorbenko, V.; Savchyn, V.; Voznyak, T.; Nikl, M.; Mares, J.A.; Winnacker, A.

    2010-01-01

    This work reports the development of new types of UV-emitting phosphors based on single crystalline films (SCF) of aluminum garnet and perovskite compounds grown by the liquid phase epitaxy method. We consider peculiarities of the growth and the luminescent and scintillation properties of the following four types of UV SCF phosphors: i) Ce-doped SCF of Y-Lu-Al-perovskites with the Ce 3+ emission in the 300-450 nm range of the decay time of 16-17 ns; ii) Pr-doped SCF of Y-Lu-Al garnets and perovskites with the Pr 3+ emission in the 300-400 nm and 235-330 nm ranges with the decay time of 13-19 and 7-8 ns, respectively; iii) La 3+ or Sc 3+ doped SCF of Y-Lu-Al-garnets, emitting in the 280-400 nm range due to formation of the La Y,Lu , Sc Y,Lu and Sc Al centers with decay time of the order of several hundreds of nanoseconds; iv) Bi 3+ doped SCF of garnets with Bi 3+ emission in 275-350 nm with decay time of about 1.9 μs.

  8. A new mixed self-consistent field procedure

    Science.gov (United States)

    Alvarez-Ibarra, A.; Köster, A. M.

    2015-10-01

    A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.

  9. Communication: A difference density picture for the self-consistent field ansatz

    Energy Technology Data Exchange (ETDEWEB)

    Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com [Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

    2016-04-07

    We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

  10. Communication: A difference density picture for the self-consistent field ansatz

    International Nuclear Information System (INIS)

    Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

    2016-01-01

    We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

  11. Communication: A difference density picture for the self-consistent field ansatz

    Science.gov (United States)

    Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

    2016-04-01

    We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

  12. The Complex Economic System of Supply Chain Financing

    Science.gov (United States)

    Zhang, Lili; Yan, Guangle

    Supply Chain Financing (SCF) refers to a series of innovative and complicated financial services based on supply chain. The SCF set-up is a complex system, where the supply chain management and Small and Medium Enterprises (SMEs) financing services interpenetrate systematically. This paper establishes the organization structure of SCF System, and presents two financing models respectively, with or without the participation of the third-party logistic provider (3PL). Using Information Economics and Game Theory, the interrelationship among diverse economic sectors is analyzed, and the economic mechanism of development and existent for SCF system is demonstrated. New thoughts and approaches to solve SMEs financing problem are given.

  13. A novel monoclonal antibody of human stem cell factor inhibits umbilical cord blood stem cell ex vivo expansion

    Directory of Open Access Journals (Sweden)

    Fan Jie

    2012-12-01

    Full Text Available Abstract Stem cell factor (SCF activates hematopoietic stem cell (HSC self-renewal and is being used to stimulate the ex vivo expansion of HSCs. The mechanism by which SCF supports expansion of HSCs remains poorly understood. In cord blood ex vivo expansion assays, a newly produced anti-SCF monoclonal antibody (clone 23C8 was found to significantly inhibit the expansion of CD34+ cells. This antibody appears to bind directly to a part of SCF that is critical for biological activity toward expansion of CD34+ cells, which is located in the first 104 amino acids from the NH2-terminus.

  14. Modified Weibull theory and stress-concentration factors of polycrystalline graphite

    International Nuclear Information System (INIS)

    Ho, F.H.

    1980-12-01

    Stress concentration factors (SCF) due to geometric discontinuities in graphite specimens are observed to be much less than the theoretical SCF in an elastic material. In fact, the experimental SCF is always less than two and sometimes even less than one. A four parameter Weibull theory which recognizes the grain size effect is found to give an adequate explanation of the above observed discrepancies

  15. Cloud-based Computing and Applications of New Snow Metrics for Societal Benefit

    Science.gov (United States)

    Nolin, A. W.; Sproles, E. A.; Crumley, R. L.; Wilson, A.; Mar, E.; van de Kerk, M.; Prugh, L.

    2017-12-01

    Seasonal and interannual variability in snow cover affects socio-environmental systems including water resources, forest ecology, freshwater and terrestrial habitat, and winter recreation. We have developed two new seasonal snow metrics: snow cover frequency (SCF) and snow disappearance date (SDD). These metrics are calculated at 500-m resolution using NASA's Moderate Resolution Imaging Spectroradiometer (MODIS) snow cover data (MOD10A1). SCF is the number of times snow is observed in a pixel over the user-defined observation period. SDD is the last date of observed snow in a water year. These pixel-level metrics are calculated rapidly and globally in the Google Earth Engine cloud-based environment. SCF and SDD can be interactively visualized in a map-based interface, allowing users to explore spatial and temporal snowcover patterns from 2000-present. These metrics are especially valuable in regions where snow data are sparse or non-existent. We have used these metrics in several ongoing projects. When SCF was linked with a simple hydrologic model in the La Laguna watershed in northern Chile, it successfully predicted summer low flows with a Nash-Sutcliffe value of 0.86. SCF has also been used to help explain changes in Dall sheep populations in Alaska where sheep populations are negatively impacted by late snow cover and low snowline elevation during the spring lambing season. In forest management, SCF and SDD appear to be valuable predictors of post-wildfire vegetation growth. We see a positive relationship between winter SCF and subsequent summer greening for several years post-fire. For western US winter recreation, we are exploring trends in SDD and SCF for regions where snow sports are economically important. In a world with declining snowpacks and increasing uncertainty, these metrics extend across elevations and fill data gaps to provide valuable information for decision-making. SCF and SDD are being produced so that anyone with Internet access and a Google

  16. SWNT Composite Fibers (SCF)

    National Research Council Canada - National Science Library

    Tour, James M; Kobashi, Kazufumi; Chen, Zheyi; Lomeda, Jay; Rauwald, Urs; Azad, Samina; Hwang, Wen-Fang

    2008-01-01

    .... Copolymerization of short (avg. length 60 nm) carboxylic acid functionalized SWNTs with PBO oligomers was successfully carried out in a mixed solvent of polyphosphoric acid and methanesulfonic acid (MSA...

  17. Spatial correlation in 3D MIMO channels using fourier coefficients of power spectrums

    KAUST Repository

    Nadeem, Qurrat-Ul-Ain

    2015-03-01

    In this paper, an exact closed-form expression for the Spatial Correlation Function (SCF) is derived for the standardized three-dimensional (3D) multiple-input multiple-output (MIMO) channel. This novel SCF is developed for a uniform linear array of antennas with non-isotropic antenna patterns. The proposed method resorts to the spherical harmonic expansion (SHE) of plane waves and the trigonometric expansion of Legendre and associated Legendre polynomials to obtain a closed-form expression for the SCF for arbitrary angular distributions and antenna patterns. The resulting expression depends on the underlying angular distributions and antenna patterns through the Fourier Series (FS) coefficients of power azimuth and elevation spectrums. The novelty of the proposed method lies in the SCF being valid for any 3D propagation environment. Numerical results validate the proposed analytical expression and study the impact of angular spreads on the correlation. The derived SCF will help evaluate the performance of correlated 3D MIMO channels in the future. © 2015 IEEE.

  18. The Relationship Between Serum Endocan Levels With the Presence of Slow Coronary Flow: A Cross-Sectional Study.

    Science.gov (United States)

    Kundi, Harun; Gok, Murat; Kiziltunc, Emrullah; Topcuoglu, Canan; Cetin, Mustafa; Cicekcioglu, Hulya; Ugurlu, Burcu; Ulusoy, Feridun Vasfi

    2017-07-01

    The aim of this study was to investigate the relationship between endocan levels with the presence of slow coronary flow (SCF). In this cross-sectional study, a total of 88 patients, who admitted to our hospital, were included in this study. Of these, 53 patients with SCF and 35 patients with normal coronary flow were included in the final analysis. Coronary flow rates of all patients were determined by the Timi Frame Count (TFC) method. In correlation analysis, endocan levels revealed a significantly positive correlation with high sensitive C-reactive protein and corrected TFC. In multivariate logistic regression analysis, the endocan levels were found as independently associated with the presence of SCF. Finally, using a cutoff level of 2.3, endocan level predicted the presence of SCF with a sensitivity of 77.2% and specificity of 75.2%. In conclusion, our study showed that higher endocan levels were significantly and independently related to the presence of SCF.

  19. Effects of stem cell factor on hypoxia-inducible factor 1 alpha accumulation in human acute myeloid leukaemia and LAD2 mast cells.

    Directory of Open Access Journals (Sweden)

    Bernhard F Gibbs

    Full Text Available Stem cell factor (SCF is a hematopoietic growth factor that exerts its activity by signalling through the tyrosine kinase receptor known as Kit or CD117. SCF-Kit signalling is crucial for the survival, proliferation and differentiation of hematopoietic cells of myeloid lineage. Furthermore, since myeloid leukaemia cells express the Kit receptor, SCF may play an important role in myeloid leukaemia progression too. However, the mechanisms of this pathophysiological effect remain unclear. Recent evidence shows that SCF triggers accumulation of the inducible alpha subunit of hypoxia-inducible factor 1 (HIF-1 in hematopoietic cells--a transcription complex that plays a pivotal role in cellular adaptation to low oxygen availability. However, it is unknown how SCF impacts on HIF-1α accumulation in human myeloid leukaemia and mast cells. Here we show that SCF induces HIF-1α accumulation in THP-1 human myeloid leukaemia cells but not in LAD2 mast cells. We demonstrated that LAD2 cells have a more robust glutathione (GSH-dependent antioxidative system compared to THP-1 cells and are therefore protected against the actions of ROS generated in an SCF-dependent manner. BSO-induced GSH depletion led to a significant decrease in HIF-1α prolyl hydroxylase (PHD activity in THP-1 cells and to near attenuation of it in LAD2 cells. In THP-1 cells, SCF-induced HIF-1α accumulation is controlled via ERK, PI3 kinase/PKC-δ/mTOR-dependent and to a certain extent by redox-dependent mechanisms. These results demonstrate for the first time an important cross-talk of signalling pathways associated with HIF-1 activation--an important stage of the myeloid leukaemia cell life cycle.

  20. Metodología de diseño para la recogida de residuos sólidos urbanos mediante factores punta de generación: sistemas de caja fija (SCF

    Directory of Open Access Journals (Sweden)

    Carlos Alfonso Zafra Mejía

    2009-05-01

    Full Text Available El desarrollo económico y de la sociedad de consumo implica una gran producción de residuos sólidos en una localidad, hecho que se constituye en un serio problema ambiental si no se cuenta con la infraestructura adecuada para su gestión integral. En este artículo se presenta un desarrollo metodológico para el diseño de la recogida de residuos sólidos urbanos con sistemas de caja fija (SCF, considerando la variación temporal en las cantidades generadas y recolectadas. La variación temporal se ha in- cluido mediante el análisis de tres factores punta de generación: coeficiente punta semanal (Cps, coeficiente punta diario (Cpd y coeficiente punta diario de distribución heterogénea (Cpdh. Esta consideración temporal permite realizar diseños razonables que se ajusten a las tasas máximas de generación y recolección. El modelo propuesto considera la producción per cápita (PPC, el coeficiente punta semanal (Cps y el coeficiente punta de distribución heterogénea (Cpdh. Finalmente, la metodología pro- puesta puede ser utilizada para la selección del equipamiento y tamaño de las unidades de gestión integral de los residuos sóli- dos urbanos.

  1. Electron beam instabilities in unmagnetized plasmas via the Stieltjes transform (linear theory and nonlinear mode coupling)

    International Nuclear Information System (INIS)

    Krishan, S.

    2007-01-01

    The Stieltjes transform has been used in place of a more common Laplace transform to determine the time evolution of the self-consistent field (SCF) of an unmagnetized semi-infinite plasma, where the plasma electrons together with a primary and a low-density secondary electron beam move perpendicular to the boundary surface. The secondary beam is produced when the primary beam strikes the grid. Such a plasma system has been investigated by Griskey and Stanzel [M. C. Grisky and R. L. Stenzel, Phys. Rev. Lett. 82, 556 (1999)]. The physical phenomenon, observed in their experiment, has been named by them as ''secondary beam instability.'' The character of the instability observed in the experiment is not the same as predicted by the conventional treatments--the field amplitude does not grow with time. In the frequency spectrum, the theory predicts peak values in the amplitude of SCF at the plasma frequency of plasma and secondary beam electrons, decreasing above and below it. The Stieltjes transform for functions, growing exponentially in the long time limit, does not exist, while the Laplace transform technique gives only exponentially growing solutions. Therefore, it should be interesting to know the kind of solutions that an otherwise physically unstable plasma will yield. In the high-frequency limit, the plasma has been found to respond to any arbitrary frequency of the initial field differentiated only by the strength of the resulting SCF. The condition required for exponential growth in the conventional treatments, and the condition for maximum amplitude (with respect to frequency) in the present treatment, have been found to be the same. Nonlinear mode coupling between the modes excited by the plasma electrons and the low-density secondary beam gives rise to two frequency-dependent peaks in the field amplitude, symmetrically located about the much stronger peak due to the plasma electrons, as predicted by the experiment

  2. Electron affinities: theoretical

    International Nuclear Information System (INIS)

    Kaufman, J.J.

    1976-01-01

    A brief description is given of the conceptual background and formalism of the various ab-initio and semi-ab-initio quantum computational techniques for calculating atomic and molecular electron affinities: Hartree--Fock--Roothaan SCF, configuration interaction (CI), multiconfiguration SCF (MC-SCF), Bethe--Goldstone, superposition of configurations (SOC), ab-initio effective core model potentials, Xα-MS, plus other less common methods. Illustrative and comparative examples of electron affinities calculated by these various methods are presented

  3. Efficient secure-channel free public key encryption with keyword search for EMRs in cloud storage.

    Science.gov (United States)

    Guo, Lifeng; Yau, Wei-Chuen

    2015-02-01

    Searchable encryption is an important cryptographic primitive that enables privacy-preserving keyword search on encrypted electronic medical records (EMRs) in cloud storage. Efficiency of such searchable encryption in a medical cloud storage system is very crucial as it involves client platforms such as smartphones or tablets that only have constrained computing power and resources. In this paper, we propose an efficient secure-channel free public key encryption with keyword search (SCF-PEKS) scheme that is proven secure in the standard model. We show that our SCF-PEKS scheme is not only secure against chosen keyword and ciphertext attacks (IND-SCF-CKCA), but also secure against keyword guessing attacks (IND-KGA). Furthermore, our proposed scheme is more efficient than other recent SCF-PEKS schemes in the literature.

  4. Tectonic and sedimentary inheritance on the structural framework of Provence (SE France): Importance of the Salon-Cavaillon fault

    Science.gov (United States)

    Molliex, Stéphane; Bellier, Olivier; Terrier, Monique; Lamarche, Juliette; Martelet, Guillaume; Espurt, Nicolas

    2011-03-01

    Using field data, balanced cross-sections, gravity and reprocessed seismic reflection data, a detailed structural study has been realized on the Salon-Cavaillon fault (SCF) area, in Provence region (SE France). This fault separates two main ridges (the Alpilles to the west and the Luberon to the east). Field data and balanced cross-sections allow us to characterize the present-day structures and the post-Oligocene deformation that significantly differ on either sides of the SCF. Our structural study shows a post-Oligocene southward displacement of the structures on the two sides of the SCF. The Luberon ridge is a fault propagation-fold developed on a S-verging ramp. The anticline is bent as a drag fold in the vicinity of the dextral strike-slip SCF. The Alpilles ridge is a less developed fault propagation fold. Its eastern termination was affected by a counter-clockwise rigid block rotation around a vertical axis. The differences between the two ridges in terms of structural architecture are explained by the deep geometry of their ramp, inherited from the Late Cretaceous to Middle Eocene Pyrenean tectonic phase. The décollement level is shallow to the western side of the SCF (2-3 km), probably in the Lower Cretaceous or Upper Jurassic marls, than in the eastern side, the fault is rooted in Triassic layers at a depth > 5 km. The deep rooting favoured a large-scale fault propagation type of folding, whereas shallow-seated rooting favoured a small-scale fault propagation type of folding and block rotations. To image the sub-surface structures to the west of the SCF, we also included gravity data and reprocessed seismic reflection. It allows us to refine the regional tectonic framework and to detect several hidden E-trending S-verging folds. The main shortening episode in Provence occurred during the Pyrenean phase, with 65% of the total shortening to the east of the SCF and 95% to the west. From the Miocene to the present, Alpine shortening decreases strongly to the

  5. High-level expression of human stem cell factor fused with erythropoietin mimetic peptide in Escherichia coli.

    Science.gov (United States)

    Su, Lin; Chen, Song-Sen; Yang, Ke-Gong; Liu, Chang-Zheng; Zhang, Yan-Li; Liang, Zhi-Quan

    2006-06-01

    Stem cell factor (SCF) and erythropoietin are essential for normal erythropoiesis and induce proliferation and differentiation synergistically for erythroid progenitor cells. Here, we report our work on construction of SCF/erythropoietin mimetic peptide (EMP) fusion protein gene, in which human SCF cDNA (1-165aa) and EMP sequence (20aa) were connected using a short (GGGGS) or long (GGGGSGGGGGS) linker sequence. The SCF/EMP gene was cloned into the pBV220 vector and expressed in the Escherichia coli DH5alpha strain. The expression level of the fusion protein was about 30% of total cell protein. The resulting inclusion bodies were solubilized with 8 M urea, followed by dilution refolding. The renatured protein was subsequently purified by Q-Sepharose FF column. The final product was >95% pure by SDS-PAGE and the yield of fusion protein was about 40 mg/L of culture. UT-7 cell proliferation and human cord blood cell colony-forming assays showed that the fusion proteins exhibited more potent activity than recombinant human SCF, suggesting a new strategy to enhance biological activities of growth factors.

  6. Subcritical Fluid Extraction of Chinese Quince Seed: Optimization and Product Characterization.

    Science.gov (United States)

    Wang, Li; Wu, Min; Liu, Hua-Min; Ma, Yu-Xiang; Wang, Xue-De; Qin, Guang-Yong

    2017-03-25

    Chinese quince seed (CQS) is an underutilized oil source and a potential source of unsaturated fatty acids and α-tocopherol-rich oil. Subcritical fluid (SCF) extraction is executed at lower pressures and temperatures than the pressures and temperatures used in supercritical fluid extraction. However, no studies on the SCF extraction of CQS oil are reported. Therefore, the objective of this study was to evaluate the use of SCF for the extraction of CQS oil and to compare the use of SCF with the classical Soxhlet (CS) and supercritical CO₂ (SC-CO₂) extraction methods. Response surface methodology (RSM) was used to investigate the extraction conditions: temperature (45-65 °C), time (30-50 min), and solvent/solid ratio (5-15 mL/g). The optimization results showed that the highest yield (27.78%) was obtained at 56.18 °C, 40.20 min, and 12.57 mL/g. The oil extracted by SCF had a higher unsaturated fatty acid content (86.37%-86.75%), higher α-tocopherol content (576.0-847.6 mg/kg), lower acid value (3.97 mg/g), and lower peroxide value (0.02 meq O₂/kg) than extractions using CS and SC-CO 2 methods. The SCF-defatted meal of oilseed exhibited the highest nitrogen solubility index (49.64%) and protein dispersibility index (50.80%), demonstrating that SCF extraction was a promising and efficient technique as an alternative to CS and SC-CO 2 methods, as very mild operating conditions and an eco-friendly solvent can be used in the process with maximum preservation of the quality of the meal.

  7. Biostratigraphic reappraisal of the Lower Triassic Sanga do Cabral Supersequence from South America, with a description of new material attributable to the parareptile genus Procolophon

    Science.gov (United States)

    Dias-da-Silva, Sérgio; Pinheiro, Felipe L.; Stock Da-Rosa, Átila Augusto; Martinelli, Agustín G.; Schultz, Cesar L.; Silva-Neves, Eduardo; Modesto, Sean P.

    2017-11-01

    The Sanga do Cabral Supersequence (SCS), comprises the Brazilian Sanga do Cabral Formation (SCF) and the Uruguayan Buena Vista Formation (BVF). So far, the SCS has yielded temnospondyls, parareptiles, archosauromorphs, putative synapsids, and a number of indeterminate specimens. In the absence of absolute dates for these rocks, a biostratigraphic approach is necessary to establish the ages of the SCF and the BVF. It is well established that the SCF is Early Triassic mainly due to the presence of the widespread Gondwanan reptile Procolophon trigoniceps. Conversely, the age of the BVF is subject of great controversy, being regarded alternatively as Permian, Permo-Triassic, and Early Triassic. The BVF has yielded the definite procolophonid Pintosaurus magnidentis. Procolophonoidea is one of the most diverse and conspicuous terrestrial tetrapod groups of the Lower Triassic Lystrosaurus Assemblage Zone in the Karoo Basin of South Africa, which preserves tetrapods from the aftermath of the end-Permian extinction event. Based on a previous interpretation that the fauna of the BVF is Permian, and in the reinterpretation of disarticulated vertebrae from SCF with 'swollen' neural arches as belonging to either seymouriamorphs or diadectomorphs, it was recently suggested that at least part of the SCF is Permian in age, which prompted this comprehensive reevaluation of both SCS's faunal content and geology. Moreoever, new, strikingly large procolophonid specimens (skull, vertebra, and a mandibular fragment) from the SCF are described and referred to the genus Procolophon. The large procolophonid vertebra described here contradicts the recent hypothesis that similar specimens from the SCF belong to seymouriamorphs or diadectomorphs, because its morphology is consistent with that found in Procolophon. There is not a single diagnostic specimen that supports the inference of Permian levels in the SCS. Accordingly, because all diagnostic and biostratigraphically informative fossils

  8. Pairs of chalcogen impurities in silicon

    International Nuclear Information System (INIS)

    Paula Junior, H.F. de.

    1988-01-01

    The electronic structure of complex defects in silicon involving oxygen and sulfur (O-O, S-O and S-S), occupying different positions in the host crystal is studied. It is shown that the many-electron effects (via configuration interaction) are important to describe the correct ground state. The orbital base set is obtained through the LCAO-MO-INDO/S method. (author) [pt

  9. Stem cell factor induces phosphatidylinositol 3'-kinase-dependent Lyn/Tec/Dok-1 complex formation in hematopoietic cells

    NARCIS (Netherlands)

    T.B. van Dijk (Thamar); M. Parren-Van Amelsvoort (Martine); H. Mano; M.M. von Lindern (Marieke); B. Löwenberg (Bob); E. van den Akker (Emile)

    2000-01-01

    textabstractStem cell factor (SCF) has an important role in the proliferation, differentiation, survival, and migration of hematopoietic cells. SCF exerts its effects by binding to cKit, a receptor with intrinsic tyrosine kinase activity. Activation of

  10. The role of the Salon-Cavaillon fault in the structural framework of Provence region (SE France)

    Science.gov (United States)

    Molliex, Stéphane; Bellier, Olivier; Terrier, Monique; Lamarche, Juliette; Martelet, Guillaume; Espurt, Nicolas

    2010-05-01

    The Provence region is located in the South-East France Basin, in the foreland domain of the Pyrenean and the Alpine mountain belts. The structural pattern of Provence is characterized by W-trending ramp anticlines and N- to NE-trending oblique reverse strike-slip faults. It results from the superimposition of Pyrenean (late Cretaceous to Eocene) and Alpine (Miocene to present-day) compressional tectonic regimes. In addition, extensional tectonics affected the region during Oligocene (W to NW-trending σ3). The Salon-Cavaillon strike-slip fault (SCF) separates two main E-trending ridges (Alpilles to the West and Luberon to the East). A structural study has been realized in order to characterize the post-Oligocene deformation of this domain. Field data and balanced cross-sections show that the post-Oligocene deformation drastically differs on both sides of the SCF. The Luberon ridge results from a fault propagation-fold developed on a S-verging ramp. Laterally, the western anticline termination is bended as a drag fold along the SCF. The Alpilles ridge results from a less developed fault propagation fold. Its eastern termination was affected by a rigid counter-clockwise rotation around a vertical axis, driven by a major curved right- lateral fault. In addition, we integrated gravity data and reprocessed seismic reflection sections to image the sub-surface structures to the West of the SCF at a larger scale. It permits to precise the regional tectonic framework in term of structure and chronology and to detect several hidden E-trending S-verging ramp anticline. The main shortening episode in Provence occurred during pyreneo-provençal phase from Late Cretaceous to Eocene, with 65 % of the total shortening to the East of the SCF and 95 % to the West. Alpine (Miocene to Present-day) shortening differs drastically on both sides of the SCF (2 km of shortening to the East, for less than 0.4 km to the West). This underlines the major role of the SCF in the transfer of

  11. Determinants of Debt: An Econometric Analysis Based on the Cyprus Survey of Consumer Finances

    Directory of Open Access Journals (Sweden)

    Michalis Petrides

    2008-03-01

    Full Text Available This work is based on the Cyprus Survey of Consumer Finances (CySCF and focuses on the investigation of home secured loans and consumer credit card outstanding balances among Cypriot families. The CySCF runs on a triennial basis with the first database created in 1999 (CySCF1999. According to CySCF1999 and CySCF2002, the overall participation in home secured debt among all families declined from 29.95% in 1999 and 29.77% in 2002 to 25.77% in 2005 (CySCF2005. Credit cards were introduced in the early 1980s and grew significantly during the 1990s. The overall percentage of Cypriot households holding credit cards is estimated at 41.7% for 1999, 50% for 2002, and 48% for 2005. This work deals with the econometric analysis of home secured loans and consumer credit card outstanding balances and it provides results based on logit models. The main variables selected for home secured loans are the age, family status, specific attitude toward credit, employment status, and income. The resulting model exhibits a polynomial behaviour of degree two with respect to age. The main variables for consumer credit card balances are the age, education, general attitude, income code, home secured loans and riskiness. Worth noting is the high probability of having credit card balances for those households where the economically dominant unit is of low age with a positive attitude towards credit.

  12. Three Dimensional Parametric Analyses of Stress Concentration Factor and Its Mitigation in Isotropic and Orthotropic Plate with Central Circular Hole Under Axial In-Plane Loading

    Science.gov (United States)

    Nagpal, Shubhrata; Jain, Nitin Kumar; Sanyal, Shubhashis

    2016-01-01

    The problem of finding the stress concentration factor of a loaded rectangular plate has offered considerably analytical difficulty. The present work focused on understanding of behavior of isotropic and orthotropic plate subjected to static in-plane loading using finite element method. The complete plate model configuration has been analyzed using finite element method based software ANSYS. In the present work two parameters: thickness to width of plate (T/A) and diameter of hole to width of plate (D/A) have been varied for analysis of stress concentration factor (SCF) and its mitigation. Plates of five different materials have been considered for complete analysis to find out the sensitivity of stress concentration factor. The D/A ratio varied from 0.1 to 0.7 for analysis of SCF and varied from 0.1 to 0.5 for analyzing the mitigation of SCF. 0.01, 0.05 and 0.1 are considered as T/A ratio for all the cases. The results are presented in graphical form and discussed. The mitigation in SCF reported is very encouraging. The SCF is more sensitive to D/A ratio as compared to T/A.

  13. First-principles studies of electronic, transport and bulk properties of pyrite FeS2

    Directory of Open Access Journals (Sweden)

    Dipendra Banjara

    2018-02-01

    Full Text Available We present results from first principle, local density approximation (LDA calculations of electronic, transport, and bulk properties of iron pyrite (FeS2. Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW method, as enhanced by Ekuma and Franklin (BZW-EF. We discuss the electronic energy bands, total and partial densities of states, electron effective masses, and the bulk modulus. Our calculated indirect band gap of 0.959 eV (0.96, using an experimental lattice constant of 5.4166 Å, at room temperature, is in agreement with the measured indirect values, for bulk samples, ranging from 0.84 eV to 1.03 ± 0.05 eV. Our calculated bulk modulus of 147 GPa is practically in agreement with the experimental value of 145 GPa. The calculated, partial densities of states reproduced the splitting of the Fe d bands to constitute the dominant upper most valence and lower most conduction bands, separated by the generally accepted, indirect, experimental band gap of 0.95 eV.

  14. Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.

    Science.gov (United States)

    Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

    We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

  15. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A., E-mail: jolson@fit.edu; Baum, J. Clayton, E-mail: cbaum@fit.edu [Department of Chemistry, Florida Institute of Technology, 150 West University Boulevard, Melbourne, Florida 32901 (United States); Novak, Mark J. [Department of Chemistry and Applied Biological Sciences, South Dakota School of Mines and Technology, 501 E. Saint Joseph Street, Rapid City, South Dakota 57701 (United States)

    2016-09-15

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

  16. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A.; Baum, J. Clayton; Novak, Mark J.

    2016-01-01

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ_a_p) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

  17. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...

  18. Study of the level of stem cell factor in patients with bronchial asthma

    Directory of Open Access Journals (Sweden)

    Ahmad Gouda El-Gazzar

    2016-01-01

    Conclusion: This study demonstrated that the serum level of SCF was higher in asthmatic patients especially among eosinophilic phenotype than among healthy control subjects. Also there was a significant association between higher SCF and higher levels of asthma severity, sputum and blood eosinophil%.

  19. Leukemic transformation of normal murine erythroid progenitors: v- and c-ErbB act through signaling pathways activated by the EpoR and c-Kit in stress erythropoiesis

    NARCIS (Netherlands)

    von Lindern, M.; Deiner, E. M.; Dolznig, H.; Parren-van Amelsvoort, M.; Hayman, M. J.; Mullner, E. W.; Beug, H.

    2001-01-01

    Primary erythroid progenitors can be expanded by the synergistic action of erythropoietin (Epo), stem cell factor (SCF) and glucocorticoids. While Epo is required for erythropoiesis in general, glucocorticoids and SCF mainly contribute to stress erythropoiesis in hypoxic mice. This ability of normal

  20. Tissue content of sulfomucins and sialomucins in the colonic mucosa, without fecal stream, undergoing daily intervention with sucralfate.

    Science.gov (United States)

    Bonassa, Christiny Emmanuelle Gabriel; Pereira, José Aires; Campos, Fábio Guilherme Caserta Maryssael de; Rodrigues, Murilo Rocha; Sato, Daniela Tiemi; Chaim, Felipe David Mendonça; Martinez, Carlos Augusto Real

    2015-05-01

    To measure the content of acidic mucin, sialomucin, and sulfomucins in the colonic mucosa without fecal stream submit to intervention with sucralfate (SCF). Thirty-six rats were submitted to a right colostomy and a distal mucous fistula and divided into two groups according to sacrifice to be performed two or four weeks. Each group was divided into three subgroups according daily application of enemas containing saline, SCF at 1.0 g/kg/day or 2.0 g/kg/day. Colitis was diagnosed by histological analysis. Acid mucins were determined with the Alcian-Blue and sulfomucin and sialomucin by high iron diamine-alcian blue (HID-AB) techniques. The mucins were quantified by computer-assisted image analysis. Mann-Whitney and ANOVA tests were used to analyze the results establishing the level of significance of 5% for both (p<0.05). SCF enemas decreased the inflammation score and was related to the concentration used and time of the intervention. SCF at both concentrations increased the content of acid mucin, which was related to the concentration used and to the improvement in the inflammatory score. There was an increase in the content of sulfomucins and sialomucins in SCF groups. SCF increased sulfomucins from 2 weeks of intervention, which was not related to the dose or time of application. The increase in sialomucin content was related to the time and dose used in the intervention. Sucralfate increased the content of acidic mucins, primarily at the expense of sialomucin, which was affected by the dose and time of intervention.

  1. Supercritical fluid regeneration of adsorbents

    Science.gov (United States)

    Defilippi, R. P.; Robey, R. J.

    1983-05-01

    The results of a program to perform studies supercritical (fluid) carbon dioxide (SCF CO2) regeneration of adsorbents, using samples of industrial wastewaters from manufacturing pesticides and synthetic solution, and to estimate the economics of the specific wastewater treatment regenerations, based on test data are given. Processing costs for regenerating granular activated carbon GAC) for treating industrial wastewaters depend on stream properties and regeneration throughput.

  2. Stem cell factor stimulates chicken osteoclast activity in vitro

    NARCIS (Netherlands)

    van't Hof, R. J.; von Lindern, M.; Nijweide, P. J.; Beug, H.

    1997-01-01

    Stem cell factor (SCF) is a polypeptide growth factor active on multiple cell types, mainly of hematopoietic origin. We studied the effects of avian SCF on the differentiation of chicken osteoclasts from their putative progenitors as well as on the bone-resorbing activity of terminally

  3. Maximising the value of supply chain finance

    NARCIS (Netherlands)

    Vliet, van der K.; Reindorp, M.J.; Fransoo, J.C.

    2013-01-01

    Supply Chain Finance (SCF) arrangements aim to add value by taking a cooperative approach to financing the supply chain. Interest in SCF has been increasing, and decision makers need a comprehensive view of possible applications and their potential. By means of theoretical and empirical exploration,

  4. Growth Normal Faulting at the Western Edge of the Metropolitan Taipei Basin since the Last Glacial Maximum, Northern Taiwan

    Directory of Open Access Journals (Sweden)

    Chih-Tung Chen

    2010-01-01

    Full Text Available Growth strata analysis is an useful tool in understanding kinematics and the evolution of active faults as well as the close relationship between sedimentation and tectonics. Here we present the Shanchiao Fault as a case study which is an active normal fault responsible for the formation of the 700-m-thick late Quaternary deposits in Taipei Basin at the northern tip of the Taiwan mountain belt. We compiled a sedimentary record, particularly the depositional facies and their dated ages, at three boreholes (SCF-1, SCF-2 and WK-1, from west to east along the Wuku Profile that traverses the Shanchiao Fault at its central segment. By incorporating the global sea level change curve, we find that thickness changes of sediments and changes of depositional environments in the Wuku area are in a good agreement with a rapid sea level rise since the Last Glacial Maximum (LGM of about 23 ka. Combining depositional facies changes and their ages with their thickness, we are able to introduce a simple back-stripping method to reconstruct the evolution of growing strata across the Shanchiao Fault since the LGM. We then estimate the vertical tectonic slip rate since 23 ka, which exhibits 2.2 mm yr-1 between SCF-2 and WK-1 and 1.1 mm yr-1 between SCF-1 and SCF-2. We also obtain the Holocene tectonic subsidence rate of 2.3 mm yr-1 at WK-1 and 0.9 mm yr-1 at SCF-2 since 8.4 ka. We thus conclude that the fault zone consists of a high-angle main fault to the east between SCF-2 and WK-1 and a western lower-angle branch fault between SCF-1 and SCF-2, resembling a tulip structure developed under sinistral transtensional tectonism. We find that a short period of 600-yr time span in 9 - 8.4 ka shows important tectonic subsidence of 7.4 and 3.3 m for the main and branch fault, respectively, consistent with possible earthquake events proposed by previous studies during that time. A correlation between geomorphology and subsurface geology in the Shanchiao Fault zone shows

  5. Evaluation of sucralfate enema in experimental diversion colitis

    Directory of Open Access Journals (Sweden)

    José Aires Pereira

    2013-10-01

    Full Text Available Diversion colitis (DC is an inflammatory disease that develops in segments with fecal di- version. Sucralfate (SCF complex, which consists of sucrose octasulfate and polyaluminum hydroxide, has been demonstrated to be effective in the treatment of different forms of colitis. However, until now, the effects of SCF have not been evaluated in DC. Objective: to evaluate whether the use of enemas containing SFC improves histological find- ings in experimental DC. Methods: Thirty-six rats underwent right colon bypass procedure through the creation of a proximal colostomy and a distal mucous fistula. The animals were divided into two groups according to the euthanization procedure to be performed two to four weeks after sur- gery. Each experimental group was divided into three subgroups of six animals, which were submitted to daily application of enemas containing saline solution 0.9% or SCF at con- centrations of 1.0 g/kg/day or 2.0 g/kg/day, respectively. The diagnosis of DC in segments with fecal diversion was established by histopathological study considering the following variables: epithelial loss, formation of crypt abscesses, the population of goblet cells, in- flammatory infiltrate and presence of fibrosis. For statistical analysis, the nonparametric Mann-Whitney and Kruskal-Wallis tests were used, with a significance level of 5% (p <0.05. Results: It was observed that the daily application of SCF enemas decreased epithelial loss, formation of colon crypt abscesses, inflammatory infiltrate and tissue fibrosis (p <0.05, un- related to time of intervention. The intervention with SCF preserves the goblet cell popula- tion. The effects of the substance on the preservation of colonic epithelium; the decrease in the inflammatory process and subsequent abscess formation in the colon crypts are associated with the concentration used, whereas tissue fibrosis decrease is associated with the concentration and time of intervention. Conclusion

  6. Tandem trifluoromethylthiolation/aryl migration of aryl alkynoates to trifluoromethylthiolated alkenes.

    Science.gov (United States)

    Li, Huan; Liu, Shuai; Huang, Yangen; Xu, Xiu-Hua; Qing, Feng-Ling

    2017-09-12

    A trifluoromethylthiolation initiated aryl migration of aryl alkynoates was disclosed. This protocol employs AgSCF 3 as the SCF 3 source and MeCN as both the solvent and the hydrogen source. This provides a new access to trifluoromethylthiolated alkenes from readily available substrates and reagents.

  7. Dicty_cDB: SHJ838 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available 4 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza S...alvia miltiorrhiza cDNA 5', mRNA sequence. 54 6e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Libra

  8. Dicty_cDB: CHN523 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available -09 5 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza Salvia miltiorrhiza cDNA... 5', mRNA sequence. 54 5e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA L

  9. Source Classification Framework for an optimized European wide Emission Control Strategy

    DEFF Research Database (Denmark)

    Lützhøft, Hans-Christian Holten; Donner, Erica; Ledin, Anna

    2011-01-01

    of the PS environmental emission. The SCF also provides a well structured approach for European pollutant source and release classification and management. With further European wide implementation, the SCF has the potential or an optimized ECS in order to obtain good chemical status of European water...

  10. Stem cell factor induces phosphatidylinositol 3'-kinase-dependent Lyn/Tec/Dok-1 complex formation in hematopoietic cells

    NARCIS (Netherlands)

    van Dijk, T. B.; van den Akker, E.; Amelsvoort, M. P.; Mano, H.; Löwenberg, B.; von Lindern, M.

    2000-01-01

    Stem cell factor (SCF) has an important role in the proliferation, differentiation, survival, and migration of hematopoietic cells. SCF exerts its effects by binding to cKit, a receptor with intrinsic tyrosine kinase activity. Activation of phosphatidylinositol 3'-kinase (PI3-K) by cKit was

  11. Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

    Science.gov (United States)

    Nagata, Takeshi; Iwata, Suehiro

    2004-02-22

    The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

  12. A new entropy based method for computing software structural complexity

    CERN Document Server

    Roca, J L

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relation...

  13. Nociceptive tuning by stem cell factor/c-Kit signaling.

    Science.gov (United States)

    Milenkovic, Nevena; Frahm, Christina; Gassmann, Max; Griffel, Carola; Erdmann, Bettina; Birchmeier, Carmen; Lewin, Gary R; Garratt, Alistair N

    2007-12-06

    The molecular mechanisms regulating the sensitivity of sensory circuits to environmental stimuli are poorly understood. We demonstrate here a central role for stem cell factor (SCF) and its receptor, c-Kit, in tuning the responsiveness of sensory neurons to natural stimuli. Mice lacking SCF/c-Kit signaling displayed profound thermal hypoalgesia, attributable to a marked elevation in the thermal threshold and reduction in spiking rate of heat-sensitive nociceptors. Acute activation of c-Kit by its ligand, SCF, resulted in a reduced thermal threshold and potentiation of heat-activated currents in isolated small-diameter neurons and thermal hyperalgesia in mice. SCF-induced thermal hyperalgesia required the TRP family cation channel TRPV1. Lack of c-Kit signaling during development resulted in hypersensitivity of discrete mechanoreceptive neuronal subtypes. Thus, c-Kit can now be grouped with a small family of receptor tyrosine kinases, including c-Ret and TrkA, that control the transduction properties of sensory neurons.

  14. Inhibitory effect of green tea catechins in combination with sucralfate on Helicobacter pylori infection in Mongolian gerbils.

    Science.gov (United States)

    Takabayashi, Fumiyo; Harada, Noboru; Yamada, Masami; Murohisa, Binzaburo; Oguni, Itaro

    2004-01-01

    The occurrence of antibiotic-resistant Helicobacter pylori has been reported. It is desirable to develop an effective method to prevent the occurrence of resistant strains of Helicobacter pylori. Green tea catechins (GTCs) have been reported to have an antibacterial effect. Therefore, the possibility of eradicating Helicobacter pylori by the oral administration of GTCs was investigated. Solutions of GTCs and solutions of GTCs adsorbed to sucralfate (GTC-scf), at concentrations of 20 mg GTCs and/or 20 mg sucralfate/ml were prepared. Then 1 ml of the GTC-scf or the GTC solution was administered daily, for 10 days to Mongolian gerbils infected with Helicobacter pylori. Then the stomachs were extirpated and homogenized. The homogenate was spread on selective medium plates. After 5-day culture, colony-forming units (CFU) of Helicobacter pylori were counted. The CFU of Helicobacter pylori was significantly decreased by GTC-scf. GTC-scf may have a bactericidal effect on Helicobacter pylori infection.

  15. Modern supercritical fluid technology for food applications.

    Science.gov (United States)

    King, Jerry W

    2014-01-01

    This review provides an update on the use of supercritical fluid (SCF) technology as applied to food-based materials. It advocates the use of the solubility parameter theory (SPT) for rationalizing the results obtained when employing sub- and supercritical media to food and nutrient-bearing materials and for optimizing processing conditions. Total extraction and fractionation of foodstuffs employing SCFs are compared and are illustrated by using multiple fluids and unit processes to obtain the desired food product. Some of the additional prophylactic benefits of using carbon dioxide as the processing fluid are explained and illustrated with multiple examples of commercial products produced using SCF media. I emphasize the role of SCF technology in the context of environmentally benign and sustainable processing, as well as its integration into an overall biorefinery concept. Conclusions are drawn in terms of current trends in the field and future research that is needed to secure new applications of the SCF platform as applied in food science and technology.

  16. The centroid shift of the 5d levels of Ce3+ with respect to the 4f levels in ionic crystals, a theoretical investigation

    International Nuclear Information System (INIS)

    Andriessen, J.; Dorenbos, P.; Eijk, C.W.E van

    2002-01-01

    The centroid shifts of the 5d level of Ce 3+ in BaF 2 , LaAlO 3 and LaCl 3 have been calculated using the ionic cluster approach. By applying configuration interaction as extension of the basic HF-LCAO approach the dynamical polarization contribution to the centroid shift was calculated. This was found to be only successful if basis sets are used optimized for polarization of the anions

  17. Evaluation of the anti-inflammatory and antioxidant effects of the sucralfate in diversion colitis

    Directory of Open Access Journals (Sweden)

    Carlos Augusto Real Martinez

    2015-04-01

    Full Text Available Sucralfate enemas present good results in the treatment of colitis, however the mechanism of action of the drug is not yet fully clarified. Objective: To evaluate the anti-inflammatory and antioxidant effects of sucralfate enemas in diversion colitis model. Method: Thirty-six Wistar rats underwent intestinal bypass by end colostomy in the descending colon and distal mucous fistula. The animals were divided into 3 experimental groups according to the daily dose of enemas received containing 0.9% SF, sucralfate enemas or sucralfate enemas 1 g/kg/day or 2 g/kg/day. Each group was divided into two subgroups according to euthanasia to be performed 2–4 weeks after derivation. The tissue grade of inflammation was assessed histologically, and neutrophil infiltration by the tissue expression of myeloperoxidase (MPO identified by immunohistochemistry and quantified by computerized morphometry. Oxidative stress was measured by tissue levels of malondialdehyde (MDA. To compare the results the Student's t test variance was used, and also the variance by ANOVA test, establishing a level of significance of 5% (p < 0.05 for both. Results: The intervention with sucralfate enemas showed improvement in the intensity of tissue inflammation related to the concentration used and the duration of the intervention. Intervention with sucralfate enemas reduced the tissue levels of MPO, independent of concentration or time of intervention (p < 0.01. There was a reduction of MDA levels in animals irrigated with sucralfate enemas, independent of concentration or duration of the intervention (p < 0.01. Conclusion: Enemas with sucralfate enemas reduce inflammation, neutrophil infiltration and oxidative stress in the excluded colon suggesting topical application of the substance to be a valid therapeutic option for the treatment of diversion colitis. Resumen: A aplicação de clisteres com sucralfato (SCF apresenta bons resultados no tratamento de colites, entretanto

  18. Relationship between elevated serum gamma-glutamyltransferase activity and slow coronary flow

    DEFF Research Database (Denmark)

    Sen, Nihat; Ozlü, Mehmet F; Basar, Nurcan

    2009-01-01

    OBJECTIVES: We evaluated the relationship between coronary blood flow and serum gamma-glutamyltransferase (GGT) activity in patients with slow coronary flow (SCF). STUDY DESIGN: The study included 90 patients (47 men, 43 women; mean age 50.8+/-9.4 years) with SCF and 88 patients (45 men, 43 women...

  19. Dicty_cDB: SHA788 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available . 52 6e-09 5 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia mil...tiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 6e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf

  20. 40 CFR 98.76 - Data reporting requirements.

    Science.gov (United States)

    2010-07-01

    ... facility uses gaseous feedstock, the molar volume conversion factor of the gaseous feedstock (scf per kg... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING Ammonia Manufacturing § 98.76 Data reporting requirements. In...). (14) Volume of the waste recycle stream for month n for each ammonia process unit (scf) (15) Method...

  1. Genome-wide discovery of novel M1T1 group A streptococcal determinants important for fitness and virulence during soft-tissue infection.

    Directory of Open Access Journals (Sweden)

    Yoann Le Breton

    2017-08-01

    Full Text Available The Group A Streptococcus remains a significant human pathogen causing a wide array of disease ranging from self-limiting to life-threatening invasive infections. Epithelium (skin or throat colonization with progression to the subepithelial tissues is the common step in all GAS infections. Here, we used transposon-sequencing (Tn-seq to define the GAS 5448 genetic requirements for in vivo fitness in subepithelial tissue. A near-saturation transposon library of the M1T1 GAS 5448 strain was injected subcutaneously into mice, producing suppurative inflammation at 24 h that progressed to prominent abscesses with tissue necrosis at 48 h. The library composition was monitored en masse by Tn-seq and ratios of mutant abundance comparing the output (12, 24 and 48 h versus input (T0 mutant pools were calculated for each gene. We identified a total of 273 subcutaneous fitness (scf genes with 147 genes (55 of unknown function critical for the M1T1 GAS 5448 fitness in vivo; and 126 genes (53 of unknown function potentially linked to in vivo fitness advantage. Selected scf genes were validated in competitive subcutaneous infection with parental 5448. Two uncharacterized genes, scfA and scfB, encoding putative membrane-associated proteins and conserved among Gram-positive pathogens, were further characterized. Defined scfAB mutants in GAS were outcompeted by wild type 5448 in vivo, attenuated for lesion formation in the soft tissue infection model and dissemination to the bloodstream. We hypothesize that scfAB play an integral role in enhancing adaptation and fitness of GAS during localized skin infection, and potentially in propagation to other deeper host environments.

  2. Genome-wide discovery of novel M1T1 group A streptococcal determinants important for fitness and virulence during soft-tissue infection.

    Science.gov (United States)

    Le Breton, Yoann; Belew, Ashton T; Freiberg, Jeffrey A; Sundar, Ganesh S; Islam, Emrul; Lieberman, Joshua; Shirtliff, Mark E; Tettelin, Hervé; El-Sayed, Najib M; McIver, Kevin S

    2017-08-01

    The Group A Streptococcus remains a significant human pathogen causing a wide array of disease ranging from self-limiting to life-threatening invasive infections. Epithelium (skin or throat) colonization with progression to the subepithelial tissues is the common step in all GAS infections. Here, we used transposon-sequencing (Tn-seq) to define the GAS 5448 genetic requirements for in vivo fitness in subepithelial tissue. A near-saturation transposon library of the M1T1 GAS 5448 strain was injected subcutaneously into mice, producing suppurative inflammation at 24 h that progressed to prominent abscesses with tissue necrosis at 48 h. The library composition was monitored en masse by Tn-seq and ratios of mutant abundance comparing the output (12, 24 and 48 h) versus input (T0) mutant pools were calculated for each gene. We identified a total of 273 subcutaneous fitness (scf) genes with 147 genes (55 of unknown function) critical for the M1T1 GAS 5448 fitness in vivo; and 126 genes (53 of unknown function) potentially linked to in vivo fitness advantage. Selected scf genes were validated in competitive subcutaneous infection with parental 5448. Two uncharacterized genes, scfA and scfB, encoding putative membrane-associated proteins and conserved among Gram-positive pathogens, were further characterized. Defined scfAB mutants in GAS were outcompeted by wild type 5448 in vivo, attenuated for lesion formation in the soft tissue infection model and dissemination to the bloodstream. We hypothesize that scfAB play an integral role in enhancing adaptation and fitness of GAS during localized skin infection, and potentially in propagation to other deeper host environments.

  3. Dicty_cDB: CHJ706 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available 09 6 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza Salvia miltiorrhiza cDNA ...5', mRNA sequence. 54 2e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia miltiorrhiz

  4. Development of novel UV emitting single crystalline film scintillators

    Science.gov (United States)

    Zorenko, Yu; Gorbenko, V.; Savchyn, V.; Voznyak, T.; Nikl, M.; Mares, J. A.; Martin, T.; Douissard, P.-A.

    2011-04-01

    The work is dedicated to development of new types of UV -emitting scintillators based on single crystalline films (SCF) of aluminimum perovskites and garnets grown by the liquid phase epitaxy (LPE) method. The development of the following three types of UV SCF scintillators is considered in this work: i) Ce-doped SCF of Y-Lu-Al-perovskites with Ce3+ emission in the 360-370 nm range with a decay time of 16-17 ns; ii) Pr-doped SCF of Y-Lu-Al garnets with Pr3+ emission in the 300-400 nm range with a decay time of 13-17 ns; iii) La3+ and Sc3+ doped SCF of Y-Lu-Al-garnets, emitting in the 290-400 nm range due to formation of the LaY,Lu, ScY,Lu and ScAl centers with decay time of 250-575 ns. The results of testing the several novel UV-emitting SCFs scintillators for visualization of X-ray images at ESFR are presented. It is shown that the UV emission of the LuAG:Sc, LuAG:La and LuAG:Pr SCFs is efficient enough for conversion of X-ray to the UV light and that these scintillators can be used for improvement of the resolution of imaging detectors in synchrotron radiation applications.

  5. Development of novel UV emitting single crystalline film scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Zorenko, Yu; Gorbenko, V; Savchyn, V; Voznyak, T [Laboratory of Opoelectronic Materials (LOM), Electronics Department of Ivan Franko National University of Lviv, 79017 Lviv (Ukraine); Nikl, M; Mares, J A [Institute of Physics of ASCR, 162 53 Prague (Czech Republic); Martin, T; Douissard, P-A, E-mail: zorenko@electronics.wups.lviv.ua [ESRF, Instrument Support Group, 6 rue Jules Horoeitz, 38043 Grenoble (France)

    2011-04-01

    The work is dedicated to development of new types of UV -emitting scintillators based on single crystalline films (SCF) of aluminium perovskites and garnets grown by the liquid phase epitaxy (LPE) method. The development of the following three types of UV SCF scintillators is considered in this work: i) Ce-doped SCF of Y-Lu-Al-perovskites with Ce{sup 3+} emission in the 360-370 nm range with a decay time of 16-17 ns; ii) Pr-doped SCF of Y-Lu-Al garnets with Pr{sup 3+} emission in the 300-400 nm range with a decay time of 13-17 ns; iii) La{sup 3+} and Sc{sup 3+} doped SCF of Y-Lu-Al-garnets, emitting in the 290-400 nm range due to formation of the La{sub Y,Lu}, Sc{sub Y,Lu} and Sc{sub Al} centers with decay time of 250-575 ns. The results of testing the several novel UV-emitting SCFs scintillators for visualization of X-ray images at ESFR are presented. It is shown that the UV emission of the LuAG:Sc, LuAG:La and LuAG:Pr SCFs is efficient enough for conversion of X-ray to the UV light and that these scintillators can be used for improvement of the resolution of imaging detectors in synchrotron radiation applications.

  6. Discovering geothermal supercritical fluids: a new frontier for seismic exploration.

    Science.gov (United States)

    Piana Agostinetti, Nicola; Licciardi, Andrea; Piccinini, Davide; Mazzarini, Francesco; Musumeci, Giovanni; Saccorotti, Gilberto; Chiarabba, Claudio

    2017-11-06

    Exploiting supercritical geothermal resources represents a frontier for the next generation of geothermal electrical power plant, as the heat capacity of supercritical fluids (SCF),which directly impacts on energy production, is much higher than that of fluids at subcritical conditions. Reconnaissance and location of intensively permeable and productive horizons at depth is the present limit for the development of SCF geothermal plants. We use, for the first time, teleseismic converted waves (i.e. receiver function) for discovering those horizons in the crust. Thanks to the capability of receiver function to map buried anisotropic materials, the SCF-bearing horizon is seen as the 4km-depth abrupt termination of a shallow, thick, ultra-high (>30%) anisotropic rock volume, in the center of the Larderello geothermal field. The SCF-bearing horizon develops within the granites of the geothermal field, bounding at depth the vapor-filled heavily-fractured rock matrix that hosts the shallow steam-dominated geothermal reservoirs. The sharp termination at depth of the anisotropic behavior of granites, coinciding with a 2 km-thick stripe of seismicity and diffuse fracturing, points out the sudden change in compressibility of the fluid filling the fractures and is a key-evidence of deep fluids that locally traversed the supercritical conditions. The presence of SCF and fracture permeability in nominally ductile granitic rocks open new scenarios for the understanding of magmatic systems and for geothermal exploitation.

  7. A spin column-free approach to sodium hydroxide-based glycan permethylation.

    Science.gov (United States)

    Hu, Yueming; Borges, Chad R

    2017-07-24

    Glycan permethylation was introduced as a tool to facilitate the study of glycans in 1903. Since that time, permethylation procedures have been continually modified to improve permethylation efficiency and qualitative applicability. Typically, however, either laborious preparation steps or cumbersome and uneconomical spin columns have been needed to obtain decent permethylation yields on small glycan samples. Here we describe a spin column-free (SCF) glycan permethylation procedure that is applicable to both O- and N-linked glycans and can be employed upstream to intact glycan analysis by MALDI-MS, ESI-MS, or glycan linkage analysis by GC-MS. The SCF procedure involves neutralization of NaOH beads by acidified phosphate buffer, which eliminates the risk of glycan oxidative degradation and avoids the use of spin columns. Optimization of the new permethylation procedure provided high permethylation efficiency for both hexose (>98%) and HexNAc (>99%) residues-yields which were comparable to (or better than) those of some widely-used spin column-based procedures. A light vs. heavy labelling approach was employed to compare intact glycan yields from a popular spin-column based approach to the SCF approach. Recovery of intact N-glycans was significantly better with the SCF procedure (p 0.75; p < 0.01). In summary, the SCF permethylation procedure expedites and economizes both intact glycan analysis and linkage analysis of glycans from whole biospecimens.

  8. A spin column-free approach to sodium hydroxide-based glycan permethylation†

    Science.gov (United States)

    Hu, Yueming; Borges, Chad R.

    2018-01-01

    Glycan permethylation was introduced as a tool to facilitate the study of glycans in 1903. Since that time, permethylation procedures have been continually modified to improve permethylation efficiency and qualitative applicability. Typically, however, either laborious preparation steps or cumbersome and uneconomical spin columns have been needed to obtain decent permethylation yields on small glycan samples. Here we describe a spin column-free (SCF) glycan permethylation procedure that is applicable to both O- and N-linked glycans and can be employed upstream to intact glycan analysis by MALDI-MS, ESI-MS, or glycan linkage analysis by GC-MS. The SCF procedure involves neutralization of NaOH beads by acidified phosphate buffer, which eliminates the risk of glycan oxidative degradation and avoids the use of spin columns. Optimization of the new permethylation procedure provided high permethylation efficiency for both hexose (>98%) and HexNAc (>99%) residues—yields which were comparable to (or better than) those of some widely-used spin column-based procedures. A light vs. heavy labelling approach was employed to compare intact glycan yields from a popular spin-column based approach to the SCF approach. Recovery of intact N-glycans was significantly better with the SCF procedure (p 0.75; p < 0.01). In summary, the SCF permethylation procedure expedites and economizes both intact glycan analysis and linkage analysis of glycans from whole biospecimens. PMID:28635997

  9. Teaching the Indirect Method of the Statement of Cash Flows in Introductory Financial Accounting: A Comprehensive, Problem-Based Approach

    Science.gov (United States)

    Brickner, Daniel R.; McCombs, Gary B.

    2004-01-01

    In this article, the authors provide an instructional resource for presenting the indirect method of the statement of cash flows (SCF) in an introductory financial accounting course. The authors focus primarily on presenting a comprehensive example that illustrates the "why" of SCF preparation and show how journal entries and T-accounts can be…

  10. 75 FR 69088 - Proposed Information Collection Activity; Comment Request

    Science.gov (United States)

    2010-11-10

    ... DEPARTMENT OF HEALTH AND HUMAN SERVICES Administration for Children and Families Proposed... interviews are very brief to reduce the burden on respondents. Respondents: SCF grantees,and faith-based and... grantees 84 1 0.25 21 Telephone interview of SCF grantees 84 1 1.50 126 On-line survey of faith-based and...

  11. Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate

    International Nuclear Information System (INIS)

    Campagnoli, G.; Tosatti, E.

    1981-04-01

    A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)

  12. Arterial bending angle and wall morphology correlate with slow coronary flow: Determination with multidetector CT coronary angiography

    International Nuclear Information System (INIS)

    Kantarci, Mecit; Guendogdu, Fuat; Doganay, Selim; Duran, Cihan; Kalkan, M. Emin; Sagsoz, M. Erdem; Kucuk, Osman; Karakaya, Afak; Kucuk, Ahmet; Akguen, Metin

    2011-01-01

    Background and purpose: The purpose of this study was to assess angulations and vessel wall morphology that could lead to bending head loss in the RCA and LMCA arteries of patients with slow coronary flow (SCF) evaluated by MDCT coronary angiography. Methods: The study involved 51 patients (45 males, mean age: 59.6 years) who were diagnosed with SCF by coronary angiography. Diagnosis of SCF was based on thrombolysis in myocardial infarction (TIMI) frame count. Fifty-one patients with absence of slow flow were selected as the control group. The angulations of the main coronary arteries with the aorta were measured from the axial images obtained through MDCT coronary angiography, and the findings were recorded. In addition, the coronary artery walls of these patients were evaluated. For statistical analysis, SPSS for Windows 10.0 (SPSS Inc., Chicago, IL) was used. For comparisons of the angles, either independent samples t test or the Mann-Whitney U test was used where appropriate. Results: The results of the study indicated that 38 patients had SCF in the LAD. Comparisons of patients with SCF with the controls revealed that in the patients with SCF, the mean angle of the LMCA with the aorta (40.9 ± 20.5 o ) was statistically significantly smaller than the mean angle of the LMCA with the aorta in the control cases (71.8 ± 11 o ). In 12 patients, slow flow was detected in the RCA. Those with slow flow in the RCA had significantly smaller angles (mean: 33.2 ± 20.4 o ) than the other cases (mean: 78.9 ± 10.7 o ). Conclusion: A small angle of origin of the main coronary arteries from the aorta, measured on MDCT examinations is correlated with slow blood flow in those vessels, as calculated by the TIMI frame count in catheter coronary angiography.

  13. Arterial bending angle and wall morphology correlate with slow coronary flow: Determination with multidetector CT coronary angiography

    Energy Technology Data Exchange (ETDEWEB)

    Kantarci, Mecit, E-mail: akkanrad@hotmail.com [Department of Radiology, Medical Faculty, Atatuerk University, Erzurum (Turkey); Guendogdu, Fuat [Department of Cardiology, Medical Faculty, Atatuerk University, Erzurum (Turkey); Doganay, Selim [Department of Radiology, Medical Faculty, Erciyes University, Kayseri (Turkey); Duran, Cihan [Department of Radiology, Bilim University, Florence Nightingale Hospital, Istanbul (Turkey); Kalkan, M. Emin [Department of Cardiology, Medical Faculty, Atatuerk University, Erzurum (Turkey); Sagsoz, M. Erdem [Department of Radiology, Medical Faculty, Atatuerk University, Erzurum (Turkey); Kucuk, Osman [Department of Electronic Engineering, Engineering Faculty, Atatuerk University, Erzurum (Turkey); Karakaya, Afak [Department of Radiology, Medical Faculty, Atatuerk University, Erzurum (Turkey); Kucuk, Ahmet [Department of Mathematics, Science Faculty, Atatuerk University, Erzurum (Turkey); Akguen, Metin [Department of Chest, Medical Faculty, Atatuerk University, Erzurum (Turkey)

    2011-01-15

    Background and purpose: The purpose of this study was to assess angulations and vessel wall morphology that could lead to bending head loss in the RCA and LMCA arteries of patients with slow coronary flow (SCF) evaluated by MDCT coronary angiography. Methods: The study involved 51 patients (45 males, mean age: 59.6 years) who were diagnosed with SCF by coronary angiography. Diagnosis of SCF was based on thrombolysis in myocardial infarction (TIMI) frame count. Fifty-one patients with absence of slow flow were selected as the control group. The angulations of the main coronary arteries with the aorta were measured from the axial images obtained through MDCT coronary angiography, and the findings were recorded. In addition, the coronary artery walls of these patients were evaluated. For statistical analysis, SPSS for Windows 10.0 (SPSS Inc., Chicago, IL) was used. For comparisons of the angles, either independent samples t test or the Mann-Whitney U test was used where appropriate. Results: The results of the study indicated that 38 patients had SCF in the LAD. Comparisons of patients with SCF with the controls revealed that in the patients with SCF, the mean angle of the LMCA with the aorta (40.9 {+-} 20.5{sup o}) was statistically significantly smaller than the mean angle of the LMCA with the aorta in the control cases (71.8 {+-} 11{sup o}). In 12 patients, slow flow was detected in the RCA. Those with slow flow in the RCA had significantly smaller angles (mean: 33.2 {+-} 20.4{sup o}) than the other cases (mean: 78.9 {+-} 10.7{sup o}). Conclusion: A small angle of origin of the main coronary arteries from the aorta, measured on MDCT examinations is correlated with slow blood flow in those vessels, as calculated by the TIMI frame count in catheter coronary angiography.

  14. A comparative study of independent particle model based ...

    Indian Academy of Sciences (India)

    We find that among these three independent particle model based methods, the ss-VSCF method provides most accurate results in the thermal averages followed by t-SCF and the v-VSCF is the least accurate. However, the ss-VSCF is found to be computationally very expensive for the large molecules. The t-SCF gives ...

  15. Removing seed coat fragments with a lint cleaner grid bar air knife

    Science.gov (United States)

    Seed coat fragments (SCF) in ginned lint cause spinning problems at the textile mill and undesirable defects in finished goods. Work continued on developing an air knife that may help remove SCF from ginned lint. The air knife is mounted on the 1st lint cleaner grid bar of a saw-type lint cleaner,...

  16. Dicty_cDB: SHL126 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available ce. 52 6e-09 5 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza Salvia miltiorr...hiza cDNA 5', mRNA sequence. 54 7e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia m

  17. Investigation of Stress Concentration and Casing Strength Degradation Caused by Corrosion Pits

    Directory of Open Access Journals (Sweden)

    Wei Yan

    2016-01-01

    Full Text Available Downhole casing and tubing are subjected to corrosion in many cases because of the exposure to corrosive environment. A more serious problem is that pitting corrosion occurs in the casing inner surface. Meanwhile, downhole strings are subjected to various forms of mechanical loads, for example, internal pressure load, external collapse load, or both. These loads acting on the corrosion pits will cause stress concentration and degrade the casing strength. Thus, it is essential to evaluate the stress concentration degree reasonably. The SCF (stress concentration factor is usually used to characterize the degree of stress concentration induced by corrosion pits. This paper presented a comparison on the SCFs regarding the analytical method for a single pit and experimental method for double pits. The results show that the SCF of a single pit depends mainly on the depth of the corrosion pit; however, the SCF of the double pits strongly depends on the pits distance. A correction factor of 1.3 was recommended in the double pits SCF prediction model.

  18. Silver copper fluoride: A novel perovskite cathode for lithium batteries

    Science.gov (United States)

    Tong, Wei; Amatucci, Glenn G.

    2017-09-01

    An electrochemically active nanostructured silver copper fluoride (SCF) perovskite, AgCuF3, was synthesized via a mechanochemical reaction between AgF and CuF2 precursors. Phase composition and electrochemical properties of the SCF perovskites produced under various synthetic parameters were studied. The optimum SCF perovskite sample exhibited an appreciable electrochemical performance through the use of conductive carbon matrix in a primary lithium half cell. A high specific capacity of 270 mAh g-1 was achieved at a cutoff voltage of 2 V with 190 mAh g-1 above 3 V, leading to a total volumetric energy density of 3666 Wh L-1 at >3 V and 4848 Wh L-1 at >2 V.

  19. A Logical Approach to the Statement of Cash Flows

    Science.gov (United States)

    Petro, Fred; Gean, Farrell

    2014-01-01

    Of the three financial statements in financial reporting, the Statement of Cash Flows (SCF) is perhaps the most challenging. The most difficult aspect of the SCF is in developing an understanding of how previous transactions are finalized in this document. The purpose of this paper is to logically explain the indirect approach of cash flow whereby…

  20. Study of the use of methanol-filled Er-doped suspended-core fibres in a temperature-sensing ring laser system

    International Nuclear Information System (INIS)

    Martín, J C; Berdejo, V; Vallés, J A; Sánchez-Martín, J A; Díez, A; Andrés, M V

    2013-01-01

    We report on an experimental/numerical investigation into the use of methanol-filled Er-doped suspended-core fibres (SCFs) in temperature-sensing ring laser systems. We have adopted a ring laser configuration that includes an Er-doped SCF as a temperature-dependent attenuator (TDA) with a step-index Er-doped fibre (EDF) as the laser active medium. The laser performance dependence on the temperature was measured both in continuous wave (CW) and transient regimes. CW laser output power and build-up time values are compared with those of similar laser systems based on other types of Er-doped PCFs or using other laser configurations. A notable variation of 0.73% °C −1 was achieved in CW operation. Then, by means of parameters obtained by numerically fitting the experimental results, the potential sensing performance of the laser configuration with an SCF as a TDA is studied. Moreover, two ring cavity laser configurations (with the SCF acting basically as an attenuator or also as the active media) are compared and the influence of the position of the coupler inside the ring cavity and the contribution of the erbium doping to improve the sensor features are analysed. The longer interaction lengths compatible with laser action using the Er-doped SCF as a TDA could provide variations of laser output power up to 8.6% °C −1 for 90 mW pump power and a 1 m methanol-filled SCF. (paper)

  1. Dynamical interaction of He atoms with metal surfaces: Charge transfer processes

    International Nuclear Information System (INIS)

    Flores, F.; Garcia Vidal, F.J.; Monreal, R.

    1993-01-01

    A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs

  2. Vibrational self-consistent field theory using optimized curvilinear coordinates.

    Science.gov (United States)

    Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H

    2017-07-28

    A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).

  3. Pharmacological targeting of the KIT growth factor receptor: a therapeutic consideration for mast cell disorders

    DEFF Research Database (Denmark)

    Jensen, Bettina Margrethe; Akin, C; Gilfillan, A M

    2008-01-01

    within these tissues, mast cell activation by antigen may also be amplified by SCF. Thus, KIT inhibitors may have potential application in multiple conditions linked to mast cells including systemic mastocytosis, anaphylaxis, and asthma. In this review, we discuss the role of KIT in the context of mast...... cells in these disease states and how recent advances in the development of inhibitors of KIT activity and function may offer novel therapies for the treatment of these disorders....

  4. MOONLIGHT: A NEW LUNAR LASER RANGING RETROREFLECTOR INSTRUMENT

    Directory of Open Access Journals (Sweden)

    M. Garattini

    2013-12-01

    Full Text Available Since 1969 Lunar Laser Ranging (LLR to the Apollo Cube Corner Reflector (CCR arrays has supplied several significant tests of gravity: Geodetic Precession, the Strong and Weak Equivalence Principle (SEP, WEP, the Parametrized Post Newtonian (PPN parameter , the time change of the Gravitational constant (G, 1/r2 deviations and new gravitational theories beyond General Relativity (GR, like the unified braneworld theory (G. Dvali et al., 2003. Now a new generation of LLR can do better using evolved laser retroreflectors, developed from tight collaboration between my institution, INFN–LNF (Istituto Nazionale di Fisica Nucleare – Laboratori Nazionali di Frascati, and Douglas Currie (University of Maryland, USA, one of the fathers of LLR. The new lunar CCR is developing and characterizing at the “Satellite/Lunar laser ranging Characterization Facility” (SCF, in Frascati, performing our new industry standard space test procedure, the “SCF-Test”; this work contains the experimental results of the SCF-Test applied to the new lunar CCR, and all the new payload developments, including the future SCF tests. The International Lunar Network (ILN research project considers our new retroreflector as one of the possible “Core Instruments”

  5. Self-Determination in Health Research: An Alaska Native Example of Tribal Ownership and Research Regulation

    Directory of Open Access Journals (Sweden)

    Vanessa Y. Hiratsuka

    2017-10-01

    Full Text Available Alaska Native (AN and American Indian (AI people are underrepresented in health research, yet many decline to participate in studies due to past researcher misconduct. Southcentral Foundation (SCF, an Alaska Native-owned and operated health care organization, is transforming the relationship between researchers and the tribal community by making trust and accountability required features of health research in AN/AI communities. In 1998, SCF assumed ownership from the federal government of health services for AN/AI people in south central Alaska and transformed the health system into a relationship-based model of care. This change reimagines how researchers interact with tribal communities and established community oversight of all health research conducted with AN/AI people in the region. We describe the SCF research review process, which requires tribal approval of the research concept, full proposal, and dissemination products, as well as local institutional review board approval, and a researcher-signed contract. This review evaluates research through the lens of tribal principles, practices, and priorities. The SCF example provides a framework for other tribes and organizations seeking to reshape the future of health research in AN/AI communities.

  6. Effects of cytokine combinations on the cell cycle and early apoptosis of irradiated umbilical cord blood AC133+ cells

    International Nuclear Information System (INIS)

    Liu Yulong; Dai Hong; Jiang Zhong; Zhou Liying; Guo Xiaokui; Zhou Jianying

    2005-01-01

    The cell cycle and early apoptosis of 2.5 Gy 6 MV-X ray irradiated umbilical cord blood AC133 + cells cultured with cytokine combinations (IL-3 + FL + SCF) were immunolabelled and analyzed by flow cytometry at d 0, 1, 2, 3 and 7. The result of flow cytometry analysis showed that majority of irradiated umbilical cord blood AC133 + cells were in G 0 /G 1 phase of the cell cycle at d 0. Under the influence of cytokine combinations (IL-3 + FL + SCF), nearly 50% of cells were in S phase on 3rd day. AC133 + cells irradiated were in vitro incubated in the medium without cytokines, nearly all cells died by apoptosis. However, when we incubated cells with cytokine combinations (IL-3 + FL + SCF), (38.0 ± 6.8)% of cells were saved from apoptosis at d 2. The more percent of saved AC133 + cells became to proliferate with the extension of culture. In short, cytokine combinations (IL-3 + FL + SCF) could have a key role to protect irradiated cells and partially avoid induction of apoptosis by ionizing radiation in hematopoietics stem/progenitor cells. (authors)

  7. Stem cell factor and interleukin-2/15 combine to enhance MAPK-mediated proliferation of human natural killer cells

    Science.gov (United States)

    Benson, Don M.; Yu, Jianhua; Becknell, Brian; Wei, Min; Freud, Aharon G.; Ferketich, Amy K.; Trotta, Rossana; Perrotti, Danilo; Briesewitz, Roger

    2009-01-01

    Stem cell factor (SCF) promotes synergistic cellular proliferation in combination with several growth factors, and appears important for normal natural killer (NK)–cell development. CD34+ hematopoietic precursor cells (HPCs) require interleukin-15 (IL-15) for differentiation into human NK cells, and this effect can be mimicked by IL-2. Culture of CD34+ HPCs or some primary human NK cells in IL-2/15 and SCF results in enhanced growth compared with either cytokine alone. The molecular mechanisms responsible for this are unknown and were investigated in the present work. Activation of NK cells by IL-2/15 increases expression of c-kit whose kinase activity is required for synergy with IL-2/15 signaling. Mitogen-activated protein kinase (MAPK) signaling intermediaries that are activated both by SCF and IL-2/15 are enhanced in combination to facilitate earlier cell-cycle entry. The effect results at least in part via enhanced MAPK-mediated modulation of p27 and CDK4. Collectively the data reveal a novel mechanism by which SCF enhances cellular proliferation in combination with IL-2/15 in primary human NK cells. PMID:19060242

  8. Production of biogas by SCF technology

    Directory of Open Access Journals (Sweden)

    Knez-Hrnčič Maša

    2016-01-01

    Full Text Available Hydrogen is expected to become an important fuel in the long-term since in combination with fuel cells it offers the opportunity of an intrinsically clean energy supply. By application of supercritical water gasification (SCWG concept, sustainable hydrogen can be produced from biomass and waste. The paper offers an overview of some recently published papers dealing with SCWG of model compounds and a summary of the investigations on SCWG of real agricultural and food processing wastes. In the frame of our work an intense research was performed to support analyses of SCWG of glycerol and was supported by the investigation of phase equilibrium for the systems gas/water and gas mixtures/water. When glycerol/water solutions were directly injected in the reactor operating at supercritical conditions, gases with high C2+ were obtained by the reforming in supercritical water unit. To reduce the hydrocarbon concentrations and to obtain a syngas with higher CO/CO2 ratios from a mixture of gases (H2, CO, CO2 and CH4, catalytic reactions at high pressure and temperature were introduced reflecting in an increase of the content of H2 and CO. Solubility measurements were conducted for the binary systems of gas and water at elevated pressures and temperatures.

  9. Phase stability and oxygen non-stoichiometry of SrCo0.8Fe0.2O3-d measured by in-situ neutron diffraction

    NARCIS (Netherlands)

    McIntosh, Steven; McIntosh, S.; Vente, Jaap F.; Haije, Wim G.; Blank, David H.A.; Bouwmeester, Henricus J.M.

    2006-01-01

    The phase stability, oxygen stoichiometry and expansion properties of SrCo0.8Fe0.2O3−δ (SCF) were determined by in situ neutron diffraction between 873 and 1173 K and oxygen partial pressures of 5×10−4 to 1 atm. At a pO2 of 1 atm, SCF adopts a cubic perovskite structure, space group Pm3¯m, across

  10. Nedd8 processing enzymes in Schizosaccharomyces pombe

    DEFF Research Database (Denmark)

    O'Donoghue, Jean; Bech-Otschir, Dawadschargal; Larsen, Ida

    2013-01-01

    Conjugation of the ubiquitin-like modifier Nedd8 to cullins is critical for the function of SCF-type ubiquitin ligases and thus facilitates ubiquitin conjugation and ultimately degradation of SCF substrates, including several cell cycle regulators. Like ubiquitin, Nedd8 is produced as a precursor...... that must first be processed before it becomes active. In Saccharomyces cerevisiae this is carried out exclusively by the enzyme Yuh1....

  11. 40 CFR 61.245 - Test methods and procedures.

    Science.gov (United States)

    2010-07-01

    ...: EC15NO91.055 Where: HT = Net heating value of the sample, MJ/scm (BTU/scf); where the net enthalpy per mole....740 × 10 7 (g-mole) (MJ)/(ppm-scm-kcal) (metric units); or 4.674 × 108 ((g-mole) (Btu)/(ppm-scf-kcal)) (English units) Ci = Concentration of sample component “i” in ppm, as measured by Method 18 of appendix A...

  12. Changes in mast cell number and stem cell factor expression in human skin after radiotherapy for breast cancer

    International Nuclear Information System (INIS)

    Westbury, Charlotte B.; Freeman, Alex; Rashid, Mohammed; Pearson, Ann; Yarnold, John R.; Short, Susan C.

    2014-01-01

    Background and purpose: Mast cells are involved in the pathogenesis of radiation fibrosis and may be a therapeutic target. The mechanism of increased mast cell number in relation to acute and late tissue responses in human skin was investigated. Materials and methods: Punch biopsies of skin 1 and 15–18 months after breast radiotherapy and a contralateral control biopsy were collected. Mast cells were quantified by immunohistochemistry using the markers c-Kit and tryptase. Stem cell factor (SCF) and collagen-1 expression was analysed by qRT-PCR. Clinical photographic scores were performed at post-surgical baseline and 18 months and 5 years post-radiotherapy. Primary human dermal microvascular endothelial cell (HDMEC) cultures were exposed to 2 Gy ionising radiation and p53 and SCF expression was analysed by Western blotting and ELISA. Results: Dermal mast cell numbers were increased at 1 (p = 0.047) and 18 months (p = 0.040) using c-Kit, and at 18 months (p = 0.024) using tryptase immunostaining. Collagen-1 mRNA in skin was increased at 1 month (p = 0.047) and 18 months (p = 0.032) and SCF mRNA increased at 1 month (p = 0.003). None of 16 cases scored had a change in photographic appearance at 5 years, compared to baseline. SCF expression was not increased in HDMECs irradiated in vitro. Conclusions: Increased mast cell number was associated with up-regulated collagen-1 expression in human skin at early and late time points. This increase could be secondary to elevated SCF expression at 1 month after radiotherapy. Although mast cells accumulate around blood vessels, no endothelial cell secretion of SCF was seen after in vitro irradiation. Modification of mast cell number and collagen-1 expression may be observed in skin at 1 and 18 months after radiotherapy in breast cancer patients with no change in photographic breast appearance at 5 years

  13. Characterization and stability studies of a novel liposomal cyclosporin A prepared using the supercritical fluid method: comparison with the modified conventional Bangham method

    Directory of Open Access Journals (Sweden)

    Karn PR

    2013-01-01

    Full Text Available Pankaj Ranjan Karn,1,3 Wonkyung Cho,1,3 Hee-Jun Park,1,3 Jeong-Sook Park,3 Sung-Joo Hwang1,21Yonsei Institute of Pharmaceutical Sciences, Yonsei University, Yeonsu-gu, Incheon, Republic of Korea; 2College of Pharmacy, Yonsei University, Yeonsu-gu, Incheon, Republic of Korea; 3College of Pharmacy, Chungnam National University, Yuseong-gu, Daejeon, Republic of KoreaAbstract: A novel method to prepare cyclosporin A encapsulated liposomes was introduced using supercritical fluid of carbon dioxide (SCF-CO2 as an antisolvent. To investigate the strength of the newly developed SCF-CO2 method compared with the modified conventional Bangham method, particle size, zeta potential, and polydispersity index (PDI of both liposomal formulations were characterized and compared. In addition, entrapment efficiency (EE and drug loading (DL characteristics were analyzed by reversed-phase high-performance liquid chromatography. Significantly larger particle size and PDI were revealed from the conventional method, while EE (% and DL (% did not exhibit any significant differences. The SCF-CO2 liposomes were found to be relatively smaller, multilamellar, and spherical with a smoother surface as determined by transmission electron microscopy. SCF-CO2 liposomes showed no significant differences in their particle size and PDI after more than 3 months, whereas conventional liposomes exhibited significant changes in their particle size. The initial yield (%, EE (%, and DL (% of SCF-CO2 liposomes and conventional liposomes were 90.98 ± 2.94, 92.20 ± 1.36, 20.99 ± 0.84 and 90.72 ± 2.83, 90.24 ± 1.37, 20.47 ± 0.94, respectively, which changed after 14 weeks to 86.65 ± 0.30, 87.63 ± 0.72, 18.98 ± 0.22 and 75.04 ± 8.80, 84.59 ± 5.13, 15.94 ± 2.80, respectively. Therefore, the newly developed SCF-CO2 method could be a better alternative compared with the conventional method and may provide a promising approach for large-scale production of liposomes

  14. Changes in Biomass Carbon and Soil Organic Carbon Stocks following the Conversion from a Secondary Coniferous Forest to a Pine Plantation.

    Directory of Open Access Journals (Sweden)

    Shuaifeng Li

    Full Text Available The objectives of this study were to estimate changes of tree carbon (C and soil organic carbon (SOC stock following a conversion in land use, an issue that has been only insufficiently addressed. For this study, we examined a chronosequence of 2 to 54-year-old Pinus kesiya var. langbianensis plantations that replaced the original secondary coniferous forest (SCF in Southwest China due to clearing. C stocks considered here consisted of tree, understory, litter, and SOC (0-1 m. The results showed that tree C stocks ranged from 0.02±0.001 Mg C ha-1 to 141.43±5.29 Mg C ha-1, and increased gradually with the stand age. Accumulation of tree C stocks occurred in 20 years after reforestaion and C stock level recoverd to SCF. The maximum of understory C stock was found in a 5-year-old stand (6.74±0.7 Mg C ha-1 with 5.8 times that of SCF, thereafter, understory C stock decreased with the growth of plantation. Litter C stock had no difference excluding effects of prescribed burning. Tree C stock exhibited a significant decline in the 2, 5-year-old stand following the conversion to plantation, but later, increased until a steady state-level in the 20, 26-year-old stand. The SOC stocks ranged from 81.08±10.13 Mg C ha-1 to 160.38±17.96 Mg C ha-1. Reforestation significantly decreased SOC stocks of plantation in the 2-year-old stand which lost 42.29 Mg C ha-1 in the 1 m soil depth compared with SCF by reason of soil disturbance from sites preparation, but then subsequently recovered to SCF level. SOC stocks of SCF had no significant difference with other plantation. The surface profile (0-0.1 m contained s higher SOC stocks than deeper soil depth. C stock associated with tree biomass represented a higher proportion than SOC stocks as stand development proceeded.

  15. Acquisition and evaluation of verb subcategorization resources for biomedicine.

    Science.gov (United States)

    Rimell, Laura; Lippincott, Thomas; Verspoor, Karin; Johnson, Helen L; Korhonen, Anna

    2013-04-01

    Biomedical natural language processing (NLP) applications that have access to detailed resources about the linguistic characteristics of biomedical language demonstrate improved performance on tasks such as relation extraction and syntactic or semantic parsing. Such applications are important for transforming the growing unstructured information buried in the biomedical literature into structured, actionable information. In this paper, we address the creation of linguistic resources that capture how individual biomedical verbs behave. We specifically consider verb subcategorization, or the tendency of verbs to "select" co-occurrence with particular phrase types, which influences the interpretation of verbs and identification of verbal arguments in context. There are currently a limited number of biomedical resources containing information about subcategorization frames (SCFs), and these are the result of either labor-intensive manual collation, or automatic methods that use tools adapted to a single biomedical subdomain. Either method may result in resources that lack coverage. Moreover, the quality of existing verb SCF resources for biomedicine is unknown, due to a lack of available gold standards for evaluation. This paper presents three new resources related to verb subcategorization frames in biomedicine, and four experiments making use of the new resources. We present the first biomedical SCF gold standards, capturing two different but widely-used definitions of subcategorization, and a new SCF lexicon, BioCat, covering a large number of biomedical sub-domains. We evaluate the SCF acquisition methodologies for BioCat with respect to the gold standards, and compare the results with the accuracy of the only previously existing automatically-acquired SCF lexicon for biomedicine, the BioLexicon. Our results show that the BioLexicon has greater precision while BioCat has better coverage of SCFs. Finally, we explore the definition of subcategorization using these

  16. Stress Concentration Factor of Expanded Aluminum Tubes Using Finite Element Modeling

    Directory of Open Access Journals (Sweden)

    L Mhamdi

    2013-06-01

    Full Text Available This paper discusses the development of semi-empirical relations for the maximum stress concentration factor (SCF around circular holes embedded in aluminum tubes under various expansion ratios and mandrel angles. Finite element models were developed to study the expansion of a typical aluminum tube with embedded holes of various sizes. An elastic perfectly-plastic material behaviour was used to describe the structural response of the tubes under expansion. Various hole-diameter-to-tubewall- thickness ratios, tube expansion ratios, and mandrel angles were considered to determine the stress state around the hole at zero and 90 degree locations from which the maximum SCF was determined. Semi-empirical relations for the maximum SCF using the Lagrange interpolation formulation were developed. The developed relations were found to predict the SCFs accurately.

  17. Interleukin-4 and 13 induce the expression and release of monocyte chemoattractant protein 1, interleukin-6 and stem cell factor from human detrusor smooth muscle cells: synergy with interleukin-1beta and tumor necrosis factor-alpha

    DEFF Research Database (Denmark)

    Bouchelouche, Kirsten; Andresen, Lars; Alvarez, Susana

    2006-01-01

    Interstitial cystitis is characterized by an increased number of activated MCs in the detrusor muscle. However, to our knowledge the factors that influence the anatomical relationship between MCs and HDSMCs are unknown. MCP-1, IL-6 and SCF have a critical role in the regulation of MC development,......, signaling and function. We investigated whether HDSMCs are capable of expressing and releasing MCP-1, IL-6 and SCF in response to IL-4, IL-13, IL-1beta and tumor necrosis factor-alpha.......Interstitial cystitis is characterized by an increased number of activated MCs in the detrusor muscle. However, to our knowledge the factors that influence the anatomical relationship between MCs and HDSMCs are unknown. MCP-1, IL-6 and SCF have a critical role in the regulation of MC development...

  18. Starch and fibre intake and glucose postprandial response of dogs

    Directory of Open Access Journals (Sweden)

    Mariana Monti

    2016-02-01

    Full Text Available ABSTRACT: Fibre has been studied to reduce the postprandial glucose response of dogs, but the results are inconsistent. Starch intake, however, was not properly considered in the published studies. The effects of starch and fibre intake on the postprandial glucose response were studied in non-obese adult dogs. Cellulose (CEL, carboxymethylcellulose (CMC, pea fibre (PE and sugarcane fibre (SCF were combined to form six diets with starch contents ranging from 33% to 42%: SCF+CEL and PE+CEL diets, both with high insoluble fibre (IF=22% and low soluble fibre (SF=2.5% content; SCF+CMC and PE+CMC diets with high SF (SF=4.5%; IF=19% content; and CMC and CEL diets with low dietary fibre (14% content. The diets were fed in two amounts, providing an intake of 9.5g or 12.5g of starch (kg0.75-1 day-1, totaling 12 treatments. Each diet was fed to six dogs conditioned to consume all of the daily food in 10min. Their plasma glucose levels were measured before and during 480min after food intake. Results of fibre and starch intake and their interactions were compared by repeated measures ANOVA and the Tukey test (P0.05. High-dose starch intake, however, induced a higher glycaemia at 180 and 240min after the meal and a greater maximal glycaemia and greater area under the glucose curve (P<0.05. A range in insoluble and soluble fibre intake does not change postprandial glucose response, and the amount of starch intake is a main factor for the postprandial glucose response of healthy non-obese dogs.

  19. Covalent immobilization of stem cell factor and stromal derived factor 1α for in vitro culture of hematopoietic progenitor cells.

    Science.gov (United States)

    Cuchiara, Maude L; Horter, Kelsey L; Banda, Omar A; West, Jennifer L

    2013-12-01

    Hematopoietic stem cells (HSCs) are currently utilized in the treatment of blood diseases, but widespread application of HSC therapeutics has been hindered by the limited availability of HSCs. With a better understanding of the HSC microenvironment and the ability to precisely recapitulate its components, we may be able to gain control of HSC behavior. In this work we developed a novel, biomimetic PEG hydrogel material as a substrate for this purpose and tested its potential with an anchorage-independent hematopoietic cell line, 32D clone 3 cells. We immobilized a fibronectin-derived adhesive peptide sequence, RGDS; a cytokine critical in HSC self-renewal, stem cell factor (SCF); and a chemokine important in HSC homing and lodging, stromal derived factor 1α (SDF1α), onto the surfaces of poly(ethylene glycol) (PEG) hydrogels. To evaluate the system's capabilities, we observed the effects of the biomolecules on 32D cell adhesion and morphology. We demonstrated that the incorporation of RGDS onto the surfaces promotes 32D cell adhesion in a dose-dependent fashion. We also observed an additive response in adhesion on surfaces with RGDS in combination with either SCF or SDF1α. In addition, the average cell area increased and circularity decreased on gel surfaces containing immobilized SCF or SDF1α, indicating enhanced cell spreading. By recapitulating aspects of the HSC microenvironment using a PEG hydrogel scaffold, we have shown the ability to control the adhesion and spreading of the 32D cells and demonstrated the potential of the system for the culture of primary hematopoietic cell populations. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  20. Self-Determination in Health Research: An Alaska Native Example of Tribal Ownership and Research Regulation

    OpenAIRE

    Vanessa Y. Hiratsuka; Julie A. Beans; Renee F. Robinson; Jennifer L. Shaw; Ileen Sylvester; Denise A. Dillard

    2017-01-01

    Alaska Native (AN) and American Indian (AI) people are underrepresented in health research, yet many decline to participate in studies due to past researcher misconduct. Southcentral Foundation (SCF), an Alaska Native-owned and operated health care organization, is transforming the relationship between researchers and the tribal community by making trust and accountability required features of health research in AN/AI communities. In 1998, SCF assumed ownership from the federal government of ...

  1. The Use of Trust Regions in Kohn-Sham Total Energy Minimization

    International Nuclear Information System (INIS)

    Yang, Chao; Meza, Juan C.; Wang, Lin-wang

    2006-01-01

    The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single particle wave functions associated with a many-electron atomistic system, is viewed in this paper as an optimization procedure that minimizes the Kohn-Sham total energy indirectly by minimizing a sequence of quadratic surrogate functions. We point out the similarity and difference between the total energy and the surrogate, and show how the SCF iteration can fail when the minimizer of the surrogate produces an increase in the KS total energy. A trust region technique is introduced as a way to restrict the update of the wave functions within a small neighborhood of an approximate solution at which the gradient of the total energy agrees with that of the surrogate. The use of trust region in SCF is not new. However, it has been observed that directly applying a trust region based SCF(TRSCF) to the Kohn-Sham total energy often leads to slow convergence. We propose to use TRSCF within a direct constrained minimization(DCM) algorithm we developed in dcm. The key ingredients of the DCM algorithm involve projecting the total energy function into a sequence of subspaces of small dimensions and seeking the minimizer of the total energy function within each subspace. The minimizer of a subspace energy function, which is computed by TRSCF, not only provides a search direction along which the KS total energy function decreases but also gives an optimal 'step-length' that yields a sufficient decrease in total energy. A numerical example is provided to demonstrate that the combination of TRSCF and DCM is more efficient than SCF

  2. Single crystal fibers growth of double lithium, lanthanium molybdate and adjustment of a micro-pulling down furnace for high vacuum setup

    International Nuclear Information System (INIS)

    Silva, Fernando Rodrigues da

    2013-01-01

    In this work we investigated crystal growth procedures aiming the development of single crystal fiber (SCF) for laser applications. For quality optimization in the fabrication of fluorides SCF a new growth chamber for a micro-pulling down furnace (μ-PD) was constructed targeting the fibers fabrication with strict atmosphere control (high vacuum, gas flux and static atmospheres). Simultaneously, the SCF growth process of rare earth double molybdates was studied. The growth of pure and Nd 3+ -doped SCF of LiLa(MoO 4 ) 2 (LLM) was studied in the range of 0,5 - 10mol% doping. The designed furnace growth chamber with controlled atmosphere was successfully constructed and tested under different conditions. Specially, it was tested with the growth of LiF SFC under CF 4 atmosphere showing the expected results. Transparent and homogeneous SCF of Nd:LLM were grown. In the pure fibers was observed facets formation, however, these defects were minimized after tuning of the growth parameters and additionally with the fibers doping. X-ray analysis showed the crystallization of a single phase (space group I4 1 /a); the optical coherence tomography showed the presence of scattering centers only in regions were some growth stability occurred due to the manual process control. The measured Nd 3+ distribution showed uniform incorporation, indicative of a segregation coefficient close to unity in LLM. The potential laser gain of the system was determined using a numerical solution of the rate equations system for the 805nm, CW pumping regime, showing the maximum laser emission gain at 1.064 μm for a Nd 3+ -doping of 5mol%. (author)

  3. Single crystal fibers growth of double lithium, lanthanium molybdate and adjustment of a micro-pulling down furnace for high vacuum setup; Crescimento de fibras de molibdato duplo de litio e lantanio e adaptacao de sistema de alto vacuo para micro pulling-down

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Fernando Rodrigues da

    2013-07-01

    In this work we investigated crystal growth procedures aiming the development of single crystal fiber (SCF) for laser applications. For quality optimization in the fabrication of fluorides SCF a new growth chamber for a micro-pulling down furnace ({mu}-PD) was constructed targeting the fibers fabrication with strict atmosphere control (high vacuum, gas flux and static atmospheres). Simultaneously, the SCF growth process of rare earth double molybdates was studied. The growth of pure and Nd{sup 3+}-doped SCF of LiLa(MoO{sub 4}){sub 2} (LLM) was studied in the range of 0,5 - 10mol% doping. The designed furnace growth chamber with controlled atmosphere was successfully constructed and tested under different conditions. Specially, it was tested with the growth of LiF SFC under CF{sub 4} atmosphere showing the expected results. Transparent and homogeneous SCF of Nd:LLM were grown. In the pure fibers was observed facets formation, however, these defects were minimized after tuning of the growth parameters and additionally with the fibers doping. X-ray analysis showed the crystallization of a single phase (space group I4{sub 1}/a); the optical coherence tomography showed the presence of scattering centers only in regions were some growth stability occurred due to the manual process control. The measured Nd{sup 3+} distribution showed uniform incorporation, indicative of a segregation coefficient close to unity in LLM. The potential laser gain of the system was determined using a numerical solution of the rate equations system for the 805nm, CW pumping regime, showing the maximum laser emission gain at 1.064 {mu}m for a Nd{sup 3+}-doping of 5mol%. (author)

  4. Game Theoretic Analysis of Cooperative Message Forwarding in Opportunistic Mobile Networks.

    Science.gov (United States)

    Pal, Sujata; Saha, Barun Kumar; Misra, Sudip

    2017-12-01

    In cooperative communication, a set of players forming a coalition ensures communal behavior among themselves by helping one another in message forwarding. Opportunistic mobile networks (OMNs) require multihop communications for transferring messages from the source to the destination nodes. However, noncooperative nodes only forward their own messages to others, and drop others' messages upon receiving them. So, the message delivery overhead increases in OMN. For minimizing the overhead and maximizing the delivery rate, we propose two coalition-based cooperative schemes: 1) simple coalition formation (SCF) and 2) overlapping coalition formation (OCF) game. In SCF, we consider the presence of a central information center, whereas OCF is a fully distributed scheme. In SCF, coalitions are disjoint, whereas in OCF, a node may be the member of multiple coalitions at the same time. All nodes in a coalition help each other cooperatively by forwarding group messages to the intermediate or destination nodes. The goal of the nodes is to achieve high success rate in delivering messages. The proposed SCF scheme is cohesive, in which disjoint coalitions always combine to form grand coalition. In OCF, a node reaches a stable grand coalition when all the nodes of the OMN are members of overlapping coalition of the node. No node gains by deviating from the grand coalition in SCF and OCF. Simulation results based on synthetic mobility model and real-life traces show that the message delivery ratio of OMNs increase by up to 67%, as compared to the noncooperative scenario. Moreover, the message overhead ratio using the proposed coalition-based schemes reduces by up to about (1/3)rd of that of the noncooperative communication scheme.

  5. Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

    Science.gov (United States)

    Kowalczyk, Tim; Le, Khoa; Irle, Stephan

    2016-01-12

    We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

  6. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Jun; Wang, Han, E-mail: wang-han@iapcm.ac.cn [Institute of Applied Physics and Computational Mathematics, Beijing (China); CAEP Software Center for High Performance Numerical Simulation, Beijing (China); Gao, Xingyu; Song, Haifeng [Institute of Applied Physics and Computational Mathematics, Beijing (China); CAEP Software Center for High Performance Numerical Simulation, Beijing (China); Laboratory of Computational Physics, Beijing (China)

    2016-06-28

    Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn–Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order, and an optimal extrapolation order in terms of minimal number of SCF iterations always exists. We also prove that the optimal order tends to be larger when using larger MD time steps or more strict SCF convergence criteria. By example BOMD simulations of a solid copper system, we show that the optimal extrapolation order covers a broad range when varying the MD time step or the SCF convergence criterion. Therefore, we suggest the necessity for BOMD simulation packages to open the user interface and to provide more choices on the extrapolation order. Another factor that may influence the extrapolation accuracy is the alignment scheme that eliminates the discontinuity in the wavefunctions with respect to the atomic or cell variables. We prove the equivalence between the two existing schemes, thus the implementation of either of them does not lead to essential difference in the extrapolation accuracy.

  7. Improved fireman's compressed air breathing system pressure vessel development program

    Science.gov (United States)

    King, H. A.; Morris, E. E.

    1973-01-01

    Prototype high pressure glass filament-wound, aluminum-lined pressurant vessels suitable for use in a fireman's compressed air breathing system were designed, fabricated, and acceptance tested in order to demonstrate the feasibility of producing such high performance, lightweight units. The 4000 psi tanks have a 60 standard cubic foot (SCF) air capacity, and have a 6.5 inch diamter, 19 inch length, 415 inch volume, weigh 13 pounds when empty, and contain 33 percent more air than the current 45 SCF (2250 psi) steel units. The current steel 60 SCF (3000 psi) tanks weigh approximately twice as much as the prototype when empty, and are 2 inches, or 10 percent shorter. The prototype units also have non-rusting aluminum interiors, which removes the hazard of corrosion, the need for internal coatings, and the possibility of rust particles clogging the breathing system.

  8. Quantum molecular modeling of the interaction between guanine and alkylating agents--1--sulfur mustard.

    Science.gov (United States)

    Broch, H; Hamza, A; Vasilescu, D

    1996-06-01

    Interaction between Guanine and the episulfonium form of Sulfur mustard (HD) was studied using the ab initio LCAO-MO method at the HF/6-31G level. The alkylation mechanism on guanine-N7 was analyzed by using a supermolecular modeling. Our stereostructural results associated with the molecular electrostatic potentials and HOMO-LUMO properties, show that in vacuum the alkylation of the N7 of guanine by HD in the aggressive episulfonium form is a direct process without transition state and of which the pathway is determined.

  9. Cobertura do solo com cama-de-frango, com e sem amontoa, na produção de beterraba Soil covering with chicken manure, with and without hilling, on beetroot yield

    Directory of Open Access Journals (Sweden)

    Néstor Antonio Heredia Zárate

    2010-12-01

    Full Text Available O trabalho foi desenvolvido no Horto de plantas medicinais da Universidade Federal da Grande Dourados-UFGD, em Dourados-MS. Foi avaliada a capacidade produtiva da beterraba (Beta vulgaris L. 'Tall Top Early Wonder', cultivada em solo coberto com cama-de-frango (dose de 10 t ha-1 - CCF e sem cobertura com cama-de-frango semidecomposta - SCF e sem e com amontoa, em uma (21 dias após o transplante e duas épocas (21 e 42 dias após o transplante. Os seis tratamentos foram arranjados como fatorial 2 x 3, no delineamento experimental blocos casualizados, com seis repetições. As plantas CCF e com duas amontoas apresentaram a maior altura (25,11cm e superaram em 3,45cm às CCF e sem amontoa, que tiveram menor altura. As maiores produções de massas frescas de folhas (11,41 t ha-1 e de raízes (19,61 t ha-1 foram das plantas CCF e com uma e duas amontoas, respectivamente e superaram em 5,21 t ha-1 e 9,12 t ha-1, respectivamente, às das SCF com uma amontoa, que apresentaram as menores produções. As maiores percentagens de massas secas de folhas (14,36 % e de raízes (17,64 % foram das SCF e com uma amontoa, superando em 1,86 % e 2,08 %, respectivamente, às das SCF com duas amontoas, que apresentaram as menores percentagens. A maior produção de massa fresca de raízes comerciais (15,98 t ha-1, a média por raiz (129,30 g e o diâmetro médio da raiz (68,93 mm, foram das plantas CCF e com duas amontoas. O maior comprimento médio das raízes comerciais (64,48 mm foi das SCF com uma amontoa. As maiores renda bruta (R$ 11.186,00 e renda líquida (R$ 9.746,00 foram do tratamento CCF com duas amontoas, que superaram em 124,12 % e 108,65 %, respectivamente, às do SCF e uma amontoa.This project was carried out at Medicinal Plant Garden of the Federal University of Grande Dourados - UFGD, in Dourados-MS. Yield capacity of 'Tall Top Early Wonder ' beetroot (Beta vulgaris L. was evaluated when cultivated in soil covering with semi-decomposed chicken

  10. Blockchain-driven supply chain finance: Towards a conceptual framework from a buyer perspective: Presentation held at 26th Annual IPSERA Conference 2017, 09-12 April 2017, Budapest

    OpenAIRE

    Omran, Yaghoob; Henke, Michael; Heines, Roger; Hofmann, Erik

    2017-01-01

    The main objective of this article is to develop a conceptual framework for blockchain-driven supply chain finance (SCF) solutions. The frame of reference intends to foster the coordination in buyer-supplier relations and eliminates existing inefficiencies in the execution of discrete SCF-instruments, such as reverse factoring and dynamic discounting. Moreover, we introduce value drivers for blockchain technology (BCT) to elaborate unique characteristics for its application in the field of SC...

  11. Blockchain-driven supply chain finance: Towards a conceptual framework from a buyer perspective

    OpenAIRE

    Omran, Yaghoob; Henke, Michael; Heines, Roger; Hofmann, Erik

    2017-01-01

    The main objective of this article is to develop a conceptual framework for blockchain-driven supply chain finance (SCF) solutions. The frame of reference intends to foster the coordination in buyer-supplier relations and eliminates existing inefficiencies in the execution of discrete SCF-instruments, such as reverse factoring and dynamic discounting. Moreover, we introduce value drivers for blockchain technology (BCT) to elaborate unique characteristics for its application in the field of SC...

  12. Direct dehydroxytrifluoromethylthiolation of alcohols using silver(I) trifluoromethanethiolate and tetra-n-butylammonium iodide.

    Science.gov (United States)

    Liu, Jian-Bo; Xu, Xiu-Hua; Chen, Zeng-Hao; Qing, Feng-Ling

    2015-01-12

    An unprecedented reaction for the direct trifluoromethylthiolation and fluorination of alkyl alcohols using AgSCF3 and nBu4NI has been developed. The trifluoromethylthiolated compounds and alkyl fluorides were selectively formed by changing the ratio of AgSCF3/nBu4NI. This protocol is tolerant of different functional groups and might be applicable to late-stage trifluoromethylthiolation of alcohols. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Multifunction Sr, Co and F co-doped microporous coating on titanium of antibacterial, angiogenic and osteogenic activities

    OpenAIRE

    Jianhong Zhou; Lingzhou Zhao

    2016-01-01

    Advanced multifunction titanium (Ti) based bone implant with antibacterial, angiogenic and osteogenic activities is stringently needed in clinic, which may be accomplished via incorporation of proper inorganic bioactive elements. In this work, microporous TiO2/calcium-phosphate coating on Ti doped with strontium, cobalt and fluorine (SCF-TiCP) was developed, which had a hierarchical micro/nano-structure with a microporous structure evenly covered with nano-grains. SCF-TiCP greatly inhibited t...

  14. Efficiency of crystalline laser materials based on lanthanides

    International Nuclear Information System (INIS)

    Synek, M.

    1990-01-01

    Lanthanide-based laser-crystal efficiency has been investigated, using the laser-active ions Dy 2+ and Nd 3+ as significant illustrations. Authors' calculations, and various approaches by other authors, are reviewed. In specific examples of treatment, the analytical self-consistent field(SCF) expansion method has been used to calculate accurate ab initio wave functions and energy levels for a number of excited states of Nd 3+ and Dy 2+ , which were investigated for the first time. General group-theoretical principles were considered and the formulae for crystal-field parameters were obtained. The Racah quantum numbers were included in these calculations, in fact showing sizeable energy effects. Oscillator strengths, calculated from the SCF wave functions, revealed which orbitals can be neglected without influencing the transition probability at the fourth significant figure. The relationship to the spectral character of the pumping device was considered. The efficiency parameters (mechanical, economic, and energetic) have to be considered as supplementing the related threshold energy parameter. It would be conceivable to predict the applicability of competing laser systems to a specific task, based on integrated energy pictures. (author). 32 refs., 2 tabs

  15. A Comparison of Aerosolization and Homogenization Techniques for Production of Alginate Microparticles for Delivery of Corticosteroids to the Colon.

    Science.gov (United States)

    Samak, Yassmin O; El Massik, Magda; Coombes, Allan G A

    2017-01-01

    Alginate microparticles incorporating hydrocortisone hemisuccinate were produced by aerosolization and homogenization methods to investigate their potential for colonic drug delivery. Microparticle stabilization was achieved by CaCl 2 crosslinking solution (0.5 M and 1 M), and drug loading was accomplished by diffusion into blank microparticles or by direct encapsulation. Homogenization method produced smaller microparticles (45-50 μm), compared to aerosolization (65-90 μm). High drug loadings (40% wt/wt) were obtained for diffusion-loaded aerosolized microparticles. Aerosolized microparticles suppressed drug release in simulated gastric fluid (SGF) and simulated intestinal fluid (SIF) prior to drug release in simulated colonic fluid (SCF) to a higher extent than homogenized microparticles. Microparticles prepared using aerosolization or homogenization (1 M CaCl 2 , diffusion loaded) released 5% and 17% of drug content after 2 h in SGF and 4 h in SIF, respectively, and 75% after 12 h in SCF. Thus, aerosolization and homogenization techniques show potential for producing alginate microparticles for colonic drug delivery in the treatment of inflammatory bowel disease. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  16. Data on inelastic processes in low-energy potassium-hydrogen and rubidium-hydrogen collisions

    Science.gov (United States)

    Yakovleva, S. A.; Barklem, P. S.; Belyaev, A. K.

    2018-01-01

    Two sets of rate coefficients for low-energy inelastic potassium-hydrogen and rubidium-hydrogen collisions were computed for each collisional system based on two model electronic structure calculations, performed by the quantum asymptotic semi-empirical and the quantum asymptotic linear combinations of atomic orbitals (LCAO) approaches, followed by quantum multichannel calculations for the non-adiabatic nuclear dynamics. The rate coefficients for the charge transfer (mutual neutralization, ion-pair formation), excitation and de-excitation processes are calculated for all transitions between the five lowest lying covalent states and the ionic states for each collisional system for the temperature range 1000-10 000 K. The processes involving higher lying states have extremely low rate coefficients and, hence, are neglected. The two model calculations both single out the same partial processes as having large and moderate rate coefficients. The largest rate coefficients correspond to the mutual neutralization processes into the K(5s 2S) and Rb(4d 2D) final states and at temperature 6000 K have values exceeding 3 × 10-8 cm3 s-1 and 4 × 10-8 cm3 s-1, respectively. It is shown that both the semi-empirical and the LCAO approaches perform equally well on average and that both sets of atomic data have roughly the same accuracy. The processes with large and moderate rate coefficients are likely to be important for non-LTE modelling in atmospheres of F, G and K-stars, especially metal-poor stars.

  17. Three Dimensional Parametric Analyses on Effect of Fibre Orientation for Stress Concentration Factor in Fibrous Composite Cantilever Plate with Central Circular Hole under Transverse Loading

    Directory of Open Access Journals (Sweden)

    Nitin Jain

    2012-10-01

    Full Text Available Normal 0 false false false EN-IN X-NONE X-NONE ABSTRACT: A number of analytical and numerical techniques are available for the two dimensional study of stress concentration around the hole(s in isotropic and composite plates subjected to in-plane or transverse loading conditions. The information on the techniques for three dimensional analyses of stress concentration factor (SCF around the hole in isotropic and composite plates subjected to transverse loading conditions is, however, limited. The present work emphasizes on the effect of fibre orientation (q on the stress concentration factor in fibrous composite plates with central circular hole under transverse static loading condition. The work is carried out for cantilever fibrous composite plates. The effects of thickness -to- width (T/A and diameter-to-width (D/A ratios upon SCF at different fibre orientation are studied. Plates of four different composite materials were considered for hole analysis in order to determine the sensitivity of SCF with elastic constants. Deflections in transverse direction were calculated and analysed. All results are presented in graphical form and discussed. The finite element formulation and its analysis were carried out using ANSYS package.ABSTRAK: Terdapat pelbagai teknik analitikal dan numerical untuk kajian tumpuan tegasan dua dimensi di sekeliling lubang-lubang dalam komposit isotropik dan plat pada satah atau keadaan bebanan melintang. Bagaimanapun, maklumat mengenai kaedah analisis tiga dimensi untuk faktor ketumpatan tegasan (SCF sekitar lubang dalam komposit isotropik dan plat pada keadaan bebanan melintang adalah terhad. Kertas ini menekankan kesan orientasi gentian (q pada faktor tumpuan tegasan dalam komposit plat bergentian dengan lubang berpusat di bawah keadaan bebanan melintang. Kajian ini dilkukan untuk cantilever plat komposit bergentian. Kesan ketebalan terhadap kelebaran plat (T/A dan diameter terhadap kelebaran komposit (D/A dengan SCF

  18. Role of the Neddylation Enzyme Uba3, A New Estrogen Receptor Corepressor, in Breast Cancer

    Science.gov (United States)

    2005-05-01

    University School of Medicine, 302 Jordan Hall, 1001 East activates SCF( f3 (TrCP))-dependent ubiquitination of Third Street, Bloomington, Indiana...is essential for SCF( f3 -TrCP)-mediated ubiquitination ety Research Grant TBE-104125 (to K.P.N.), the Walther Can- and processing of the NF-K B...Nawaz Z, Lonard DM, Dennis AP, Smith CL, O’Malley BW position 3997, within the intron); reverse primer, 5’- ACCA - 1999 Proteasome-dependent degradation of

  19. Numerical Investigation on Stress Concentration of Tension Steel Bars with One or Two Corrosion Pits

    Directory of Open Access Journals (Sweden)

    Jian Hou

    2015-01-01

    Full Text Available Pitting corrosion has been observed in steel bars of existing reinforced concrete (RC structures in different erosion environments and has been identified as a potential origin for fatigue crack nucleation. In the present study, under uniaxial tension loading, stress distribution in the steel bars with one or two semiellipsoidal corrosion pits has systematically been investigated by conducting a series of three-dimensional semiellipsoidal pitted models. Based on the finite element analyses, it is shown that stress concentration factor (SCF increases linearly with increasing pit aspect ratio (a/b and increases nonlinearly with increasing pit relative depth (a/R for single corrosion pit problem. For double corrosion pits problem, the SCF decreases nonlinearly with increasing angle of two transverse pits (θ. The interaction of two longitudinal pits can be ignored in the calculation of SCF even if the distance of two pits (d is very small.

  20. A Field-Shaking System to Reduce the Screening Current-Induced Field in the 800-MHz HTS Insert of the MIT 1.3-GHz LTS/HTS NMR Magnet: A Small-Model Study.

    Science.gov (United States)

    Lee, Jiho; Park, Dongkeun; Michael, Philip C; Noguchi, So; Bascuñán, Juan; Iwasa, Yukikazu

    2018-04-01

    In this paper, we present experimental results, of a small-model study, from which we plan to develop and apply a full-scale field-shaking system to reduce the screening current-induced field (SCF) in the 800-MHz HTS Insert (H800) of the MIT 1.3-GHz LTS/HTS NMR magnet (1.3G) currently under construction-the H800 is composed of 3 nested coils, each a stack of no-insulation (NI) REBCO double-pancakes. In 1.3G, H800 is the chief source of a large error field generated by its own SCF. To study the effectiveness of the field-shaking technique, we used two NI REBCO double-pancakes, one from Coil 2 (HCoil2) and one from Coil 3 (HCoil3) of the 3 H800 coils, and placed them in the bore of a 5-T/300-mm room-temperature bore low-temperature superconducting (LTS) background magnet. The background magnet is used not only to induce the SCF in the double-pancakes but also to reduce it by the field-shaking technique. For each run, we induced the SCF in the double-pancakes at an axial location where the external radial field Br > 0, then for the field-shaking, moved them to another location where the external axial field Bz ≫ B R . Due to the geometry of H800 and L500, top double-pancakes of 3 H800 coils will experience the considerable radial magnetic field perpendicular to the REBCO tape surface. To examine the effect of the field-shaking on the SCF, we tested each NI REBCO DP in the absence or presence of a radial field. In this paper, we report 77-K experimental results and analysis of the effect and a few significant remarks of the field-shaking.

  1. Study of high-performance canonical molecular orbitals calculation for proteins

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2017-11-01

    The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

  2. Improving ethanol productivity through self-cycling fermentation of yeast: a proof of concept.

    Science.gov (United States)

    Wang, Jie; Chae, Michael; Sauvageau, Dominic; Bressler, David C

    2017-01-01

    The cellulosic ethanol industry has developed efficient strategies for converting sugars obtained from various cellulosic feedstocks to bioethanol. However, any further major improvements in ethanol productivity will require development of novel and innovative fermentation strategies that enhance incumbent technologies in a cost-effective manner. The present study investigates the feasibility of applying self-cycling fermentation (SCF) to cellulosic ethanol production to elevate productivity. SCF is a semi-continuous cycling process that employs the following strategy: once the onset of stationary phase is detected, half of the broth volume is automatically harvested and replaced with fresh medium to initiate the next cycle. SCF has been shown to increase product yield and/or productivity in many types of microbial cultivation. To test whether this cycling process could increase productivity during ethanol fermentations, we mimicked the process by manually cycling the fermentation for five cycles in shake flasks, and then compared the results to batch operation. Mimicking SCF for five cycles resulted in regular patterns with regards to glucose consumption, ethanol titer, pH, and biomass production. Compared to batch fermentation, our cycling strategy displayed improved ethanol volumetric productivity (the titer of ethanol produced in a given cycle per corresponding cycle time) and specific productivity (the amount of ethanol produced per cellular biomass) by 43.1 ± 11.6 and 42.7 ± 9.8%, respectively. Five successive cycles contributed to an improvement of overall productivity (the aggregate amount of ethanol produced at the end of a given cycle per total processing time) and the estimated annual ethanol productivity (the amount of ethanol produced per year) by 64.4 ± 3.3 and 33.1 ± 7.2%, respectively. This study provides proof of concept that applying SCF to ethanol production could significantly increase productivities, which will help strengthen the

  3. Medium-chain triglycerides in infant formulas and their relation to plasma ketone body concentrations.

    Science.gov (United States)

    Wu, P Y; Edmond, J; Auestad, N; Rambathla, S; Benson, J; Picone, T

    1986-04-01

    A mild ketosis is known to prevail in the mother, fetus, and newborn infant during the 3rd trimester and in the early neonatal period. It has been shown that during an equivalent period in the rat ketone bodies are readily oxidized and serve as key substrates for lipogenesis in brain. Since medium-chain triglycerides are known to be ketogenic, preterm infants may benefit from dietary medium-chain triglycerides beyond the point of enhanced fat absorption. Our objective was to determine the ketogenic response in preterm infants (gestational age: 33 +/- 0.8 wk) fed three different isocaloric formulas by measuring the concentrations of 3-hydroxybutyrate and acetoacetate in the plasma of these infants. At the time of entrance to the study the infants were receiving 110 kcal/kg/24 h. Study I (11 infants): the infants were fed sequentially in the order; PM 60/40 (PM), Special Care Formula (SCF), and Similac 20 (SIM). In SCF greater than 50% of the fat consists of medium-chain length fatty acids while PM and SIM contain about 25%. The concentration of 3-hydroxybutyrate in plasma was significantly higher when infants were fed SCF than PM and SIM [0.14 +/- 0.03, 0.06 +/- 0.01, and 0.05 +/- 0.01 mM, respectively (p less than 0.01)]. Study II (12 infants); the infants were fed SCF, then SIM, or the reverse. The concentration of acetoacetate in plasma was 0.05 +/- 0.01 and 0.03 +/- 0.01 mM when infants were fed SCF and SIM, respectively (0.1 greater than p greater than 0.05). The concentrations of 3-hydroxybutyrate in plasma were similar to those measured in study I for the respective formulas.(ABSTRACT TRUNCATED AT 250 WORDS)

  4. Integrating high electrical conductivity and photocatalytic activity in cotton fabric by cationizing for enriched coating of negatively charged graphene oxide.

    Science.gov (United States)

    Sahito, Iftikhar Ali; Sun, Kyung Chul; Arbab, Alvira Ayoub; Qadir, Muhammad Bilal; Jeong, Sung Hoon

    2015-10-05

    Electroconductive textiles have attended tremendous focus recently and researchers are making efforts to increase conductivity of e-textiles, in order to increase the use of such flexible and low cost textile materials. In this study, surface conductivity and photo catalytic activity of standard cotton fabric (SCF) was enhanced by modifying its surface charge, from negative to positive, using Bovine Serum Albumin (BSA) as a cationic agent, to convert it into cationised cotton fabric (CCF). Then, both types of fabrics were dip coated with a simple dip and dry technique for the adsorption of negatively charged graphene oxide (GO) sheets onto its surface. This resulted in 67.74% higher loading amount of GO on the CCF making self-assembly. Finally, this coating was chemically converted by vapor reduction using hydrazine hydrate to reduced graphene oxide (rGO) for restoration of a high electrical conductivity at the fabric surface. Our results revealed that with such high loading of GO, the surface resistance of CCF was only 40Ω/sq as compared to 510Ω/sq of the SCF and a 66% higher photo catalytic activity was also achieved through cationization for improved GO coating. Graphene coated SCF and CCF were characterized using FE-SEM, FTIR, Raman, UV-vis, WAXD, EDX and XPS spectroscopy to ascertain successful reduction of GO to rGO. The effect of BSA treatment on adsorption of cotton fabric was studied using drop shape analyzer to measure contact angle and for thermal and mechanical resistance, the fabric was tested for TGA and tensile strength, respectively. rGO coated fabric also showed slightly improved thermal stability yet a minor loss of strength was observed. The high flexibility, photocatalytic activity and excellent conductivity of this fabric suggests that it can be used as an electrode material for various applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Beyond ubiquitination: the atypical functions of Fbxo7 and other F-box proteins.

    Science.gov (United States)

    Nelson, David E; Randle, Suzanne J; Laman, Heike

    2013-10-09

    F-box proteins (FBPs) are substrate-recruiting subunits of Skp1-cullin1-FBP (SCF)-type E3 ubiquitin ligases. To date, 69 FBPs have been identified in humans, but ubiquitinated substrates have only been identified for a few, with the majority of FBPs remaining 'orphans'. In recent years, a growing body of work has identified non-canonical, SCF-independent roles for about 12% of the human FBPs. These atypical FBPs affect processes as diverse as transcription, cell cycle regulation, mitochondrial dynamics and intracellular trafficking. Here, we provide a general review of FBPs, with a particular emphasis on these expanded functions. We review Fbxo7 as an exemplar of this special group as it has well-defined roles in both SCF and non-SCF complexes. We review its function as a cell cycle regulator, via its ability to stabilize p27 protein and Cdk6 complexes, and as a proteasome regulator, owing to its high affinity binding to PI31. We also highlight recent advances in our understanding of Fbxo7 function in Parkinson's disease, where it functions in the regulation of mitophagy with PINK1 and Parkin. We postulate that a few extraordinary FBPs act as platforms that seamlessly segue their canonical and non-canonical functions to integrate different cellular pathways and link their regulation.

  6. A new entropy based method for computing software structural complexity

    International Nuclear Information System (INIS)

    Roca, Jose L.

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relationship with the number of inherent software errors and it implies a basic hazard failure rate for it, so that a minimum structure assures a certain stability and maturity of the program. This metric can be used, either to evaluate the product or the process of software development, as development tool or for monitoring the stability and the quality of the final product. (author)

  7. Ab initio investigation of inversion in tetrahedral molecules of transition metals

    International Nuclear Information System (INIS)

    Musaev, D.G.; Boldyrev, A.I.

    1984-01-01

    Tetrahedral and plane square configurations of TiH 4 , TiF 4 , molecules and ScH 4 - , ScF 4 - anions are optimized in the frames of Hartree-Fock-Roothaan method with the bases of DZHD and DZRS type. Inversion barriers of tetrahedral molecules through plane sqUare configuration which make up 46; 70; 27 and 39 kcal/mol in TiH 4 , TiF 4 , SoH 4 - and ScF 4 - respectively are estimated. Correlation diagrams under inversion are analyzed

  8. Peierls' instability in a one-dimensional potentially metallic solid

    International Nuclear Information System (INIS)

    Valladares, A.A.; Cetina, E.A.; Sansores, L.E.

    1980-01-01

    The Peierls instability of one-dimensional potentially metallic lithium solid is investigated in the Hueckel and SCF approximations. In the Hueckel approximation Esub(F) is a monotonic increasing function of the displacement of every other atom of the lattice, whereas in the SCF approximation, where the filling of the bands is considered, Esub(F) shows the minimum predicted by Peierls. The energy gap (for the arrangement that minimizes Esub(F)) is 4.5 eV, indicating that this solid is an insulator. (author)

  9. Waste-to-Energy and Fuel Cell Technologies Overview

    Science.gov (United States)

    2011-01-13

    Type (based on 40-million SCF* of biogas per year**) Generator Type Megawatt‐hours/year PAFC 2,900 MCFC 3,300 Mi t bi 1 800cro‐ ur ne , Reciprocating...anaerobic digestion of organic matter, are most easily mated to these fuel cell systems . Innovation for Our Energy Future Comparison by Generator ...Engine 1,500 * ~830 Btu/SCF (HHV) ** WWTP serving a community of about 110,000 people This comparison ignores the fact that generators do not come in

  10. Quantum mechanical study of elastic scattering and rotational excitation of CO by electrons

    Science.gov (United States)

    Onda, K.; Truhlar, D. G.

    1980-01-01

    Coupling calculations of differential, integral, and momentum transfer cross sections for pure elastic scattering and rotational excitation of CO by electron impact are reported. The calculations are based on a static charge distribution that has correct dipole and quadrupole moments, has cusps at the nuclei, and is augmented by an SCF treatment of charge polarization and a local approximation for exchange. The rotationally summed cross sections, with no adjustable parameters in the scattering calculation, are in reasonably good agreement with the experimental cross sections but are somewhat larger at small scattering angles.

  11. The QUANTUM I project: Parallel processing in a local area network work dedicated to ab initio calculation of potential hypersurfaces

    International Nuclear Information System (INIS)

    Lavenir, E.; Pic, J.M.; Alibran, P.; Leclercq, J.M.

    1987-01-01

    The QUANTUM I project is a three-stage device. The stages are respectively dedicated to particular steps of the ab initio determination of a point on the hypersurface. The first stage deals with the computation of the integrals between the basis functions, the second with the S.C.F. (or M.C.S.C.F.) process and the third with the C.I treatment. Each step is developed in terms of parallel mode (M.I.M.D.), the whole device working following a pipeline mode: the three stages works simultaneously for different points

  12. Scaling behavior of ground-state energy cluster expansion for linear polyenes

    Science.gov (United States)

    Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.

    Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.

  13. Association of stem cell factor and high-sensitivity C reactive protein concentrations in crevicular fluid and serum in patients with chronic periodontitis with and without type 2 diabetes.

    Science.gov (United States)

    Kalra, Nitish; Pradeep, Avani R; Priyanka, Ningappa; Kumari, Minal

    2013-03-01

    The aim of the present study was to clarify whether there is any correlation between the levels of high-sensitivity C reactive protein (hs-CRP) and stem cell factor (SCF) in serum and gingival crevicular fluid (GCF) of patients with chronic periodontitis (CP) with and without type 2 diabetes mellitus (DM). A total of 40 subjects were divided into 3 groups: 10 periodontally healthy subjects (Group 1), 15 CP patients (Group 2), and 15 type 2 DM patients with CP (Group 3). Levels of hs-CRP and SCF in GCF and serum were quantified using different techniques. The clinical outcomes evaluated were gingival index (GI), probing depth (PD) and clinical attachment level (CAL), and the correlations of the two inflammatory mediators with clinical parameters were evaluated. The levels of these inflammatory mediators increased continuously from group 1 to group 2, and to group 3. The serum levels of both hs-CRP and SCF were correlated with PD in patients with CP (P periodontal disease, and elsewhere.

  14. Preparation of carbon fiber unsaturated sizing agent for enhancing interfacial strength of carbon fiber/vinyl ester resin composite

    Science.gov (United States)

    Jiao, Weiwei; Cai, Yemeng; Liu, Wenbo; Yang, Fan; Jiang, Long; Jiao, Weicheng; Wang, Rongguo

    2018-05-01

    The practical application of carbon fiber (CF) reinforced vinyl ester resin (VE) composite was hampered seriously by the poor interfacial adhesion property. In this work, a novel unsaturated sizing agent was designed and prepared to improve the interfacial strength by covalently bonding CF with VE matrix. The main component of the sizing agent, N-(4‧4-diaminodiphenyl methane)-2-hydroxypropyl methacrylate (DMHM), was synthesized and confirmed by FTIR and NMR. XPS results of sized carbon fiber (SCF) showed that DMHM has adhered to desized fiber surface and reacted with some active functional groups on the surface. The SCF was characterized by high surface roughness and surface energy (especially the polar component), which means better wettability by VE. As a result, the interface shear strength and interlaminar shear strength of SCF/VE composite were enhanced by 96.56% and 66.07% respectively compared with CF/VE composite, benefited mainly from the strong and tough interphase.

  15. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.

    Science.gov (United States)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David

    2017-03-03

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  16. Blended polymer materials extractable with supercritical carbon dioxide

    Science.gov (United States)

    Cai, Mei

    Supercritical carbon dioxide is drawing more and more attention because of its unique solvent properties along with being environmentally friendly. Historically most of the commercial interests of supercritical carbon dioxide extraction are in the food industry, pharmaceutical industry, environmental preservation and polymer processing. Recently attention has shifted from the extraction of relatively simple molecules to more complex systems with a much broader range of physical and chemical transformations. However the available data show that a lot of commercially valuable substances are not soluble in supercritical carbon dioxide due to their polar structures. This fact really limits the application of SCF extraction technology to much broader industrial applications. Therefore, the study of a polymer's solubility in a given supercritical fluid and its thermodynamic behavior becomes one of the most important research topics. The major objective of this dissertation is to develop a convenient and economic way to enhance the polymer's solubility in supercritical carbon dioxide. Further objective is to innovate a new process of making metal casting parts with blended polymer materials developed in this study. The key technique developed in this study to change a polymer's solubility in SCF CO2 is to thermally blend a commercially available and CO2 non-soluble polymer material with a low molecular weight CO2 soluble organic chemical that acts as a co-solute. The mixture yields a plastic material that can be completely solubilized in SCF CO2 over a range of temperatures and pressures. It also exhibits a variety of physical properties (strength, hardness, viscosity, etc.) depending on variations in the mixture ratio. The three organic chemicals investigated as CO2 soluble materials are diphenyl carbonate, naphthalene, and benzophenone. Two commercial polymers, polyethylene glycol and polystyrene, have been investigated as CO2 non-soluble materials. The chemical

  17. Evaluating the coalbed methane potential of the Gething coals in NE British Columbia, Canada: An example from the Highhat area, Peace River coalfield

    International Nuclear Information System (INIS)

    Gentzis, Thomas; Schoderbek, David; Pollock, Sharlene

    2006-01-01

    Lower Cretaceous coals from the Gething Formation in the Highhat area of NE British Columbia were analyzed for gas content as part of an exploration program. Samples of continuous wireline core and cuttings were processed. Vitrinite reflectance and dry ash-free volatile matter both indicate that the rank of the coal is low volatile bituminous. The coals are well cleated and contain shear fractures, as seen in the core description and in the FMI logs. Coal cuttings were screened to remove a very fine fraction (-200 mesh) and then treated in heavy liquid (SG 1.75 g/cm 3 ) to remove inorganic lithologies. For the cores, total gas content ranges from 516.9 to 876.8 scf/t (16.1-27.4 cm 3 /g; adb) with a mean value of 671.1 scf/t (20.9 cm 3 /g) at 20.5% ash (adb). For the cuttings, all desorbed gas was assigned to the +200 mesh/float 1.75 SG weight fraction. On this recalculated basis, total gas content for the processed cuttings ranges from 651.8 scf/t (20.4 cm 3 /g) to a high value of 2083.6 scf/t (65.1 cm 3 /g; adb). Weight yields after screening/floating are generally low. For samples yielding very low values ( 3 /g; adb) with a mean value of 760.4 scf/t (23.8 cm 3 /g) at 15.5% ash (adb). The desorbed gas is predominantly methane (98-99%; air-free and acid-free basis) and average carbon dioxide is about 6%. Methane is thermogenic based on isotopic analysis. Methane adsorption isotherm analysis at reservoir conditions shows that the Gething coals are at least 95% gas saturated. Using 1300 m as a depth cut-off and an average gas content of 672 scf/t (21 cm 3 /g), GIP (gas-in-place) in the Highhat prospect area is estimated to be 270 bcf (billion cubic feet). This translates to 24.5 bcf/section (a section is equal to a square mile or 640 acres) for the 11 sections of land in the vicinity of the corehole or to 3 bcf/m/mile 2 . The low absolute permeability of the coals (0.5 md) is the main limiting factor for producibility and commercial development of the resource. Even

  18. Transcriptomics and metabolite analysis reveals the molecular mechanism of anthocyanin biosynthesis branch pathway in different Senecio cruentus cultivars

    Directory of Open Access Journals (Sweden)

    Xuehua Jin

    2016-09-01

    Full Text Available The cyanidin (Cy, pelargonidin (Pg and delphinidin (Dp pathways are the three major branching anthocyanin biosynthesis pathways that regulate flavonoid metabolic flux and are responsible for red, orange and blue flower colors, respectively. Different species have evolved to develop multiple regulation mechanisms that form the branched pathways. In the current study, five Senecio cruentus cultivars with different colors were investigated. We found that the white and yellow cultivars do not accumulate anthocyanin and that the blue, pink and carmine cultivars mainly accumulate Dp, Pg and Cy in differing densities. Subsequent transcriptome analysis determined that there were 43 unigenes encoding anthocyanin biosynthesis genes in the blue cultivar. We also combined chemical and transcriptomic analyses to investigate the major metabolic pathways that are related to the observed differences in flower pigmentation in the series of S. cruentus. The results showed that mutations of the ScbHLH17 and ScCHI1/2 coding regions abolish anthocyanin formation in the white and the yellow cultivars; the competition of the ScF3’H1, ScF3’5’H and ScDFR1/2 genes for naringenin determines the differences in branching metabolic flux of the Cy, Dp and Pg pathways. Our findings provide new insights into the regulation of anthocyanin branching and also supplement gene resources (including ScF3’5’H, ScF3’H and ScDFRs for flower color modification of ornamentals.

  19. The F-box protein FBXO44 mediates BRCA1 ubiquitination and degradation.

    Science.gov (United States)

    Lu, Yunzhe; Li, Jiezhi; Cheng, Dongmei; Parameswaran, Balaji; Zhang, Shaohua; Jiang, Zefei; Yew, P Renee; Peng, Junmin; Ye, Qinong; Hu, Yanfen

    2012-11-30

    BRCA1 mutations account for a significant proportion of familial breast and ovarian cancers. In addition, reduced BRCA1 protein is associated with sporadic cancer cases in these tissues. At the cellular level, BRCA1 plays a critical role in multiple cellular functions such as DNA repair and cell cycle checkpoint control. Its protein level is regulated in a cell cycle-dependent manner. However, regulation of BRCA1 protein stability is not fully understood. Our earlier study showed that the amino terminus of BRCA1 harbors a degron sequence that is sufficient and necessary for conferring BRCA1 degradation. In the current study, we used mass spectrometry to identify Skp1 that regulates BRCA1 protein stability. Small interfering RNA screening that targets all human F-box proteins uncovered FBXO44 as an important protein that influences BRCA1 protein level. The Skp1-Cul1-F-box-protein44 (SCF(FBXO44)) complex ubiquitinates full-length BRCA1 in vitro. Furthermore, the N terminus of BRCA1 mediates the interaction between BRCA1 and FBXO44. Overexpression of SCF(FBXO44) reduces BRCA1 protein level. Taken together, our work strongly suggests that SCF(FBXO44) is an E3 ubiquitin ligase responsible for BRCA1 degradation. In addition, FBXO44 expression pattern in breast carcinomas suggests that SCF(FBXO44)-mediated BRCA1 degradation might contribute to sporadic breast tumor development.

  20. Scientific Opinion on the re-evaluation of carnauba wax (E 903) as a food additive

    OpenAIRE

    EFSA Panel on Food Additives and Nutrient Sources added to Food (ANS)

    2012-01-01

    The Panel on Food Additives and Nutrient Sources added to Food (ANS) delivers a scientific opinion re-evaluating the safety of carnauba wax (E 903). Carnauba wax (E 903) is authorised in the EU as food additive as glazing agent. It has been evaluated by the Scientific Committee on Food (SCF) and by the Joint FAO/WHO Expert Committee on Food Additives (JECFA) who allocated an Acceptable Daily Intake (ADI) of 7 mg/kg bw/day. The SCF did not establish an ADI but considered the use of ca...

  1. Effect of crosstalk on component savings in multi-core fiber networks

    DEFF Research Database (Denmark)

    Nooruzzaman, Md; Morioka, Toshio

    2017-01-01

    We estimate potential component savings in MCF-based networks by using shortest path traffic routing and compare them with the current SCF-based systems. We also investigate the potential impact of various inter-core crosstalk values on the number of needed transponders in MCF networks.......We estimate potential component savings in MCF-based networks by using shortest path traffic routing and compare them with the current SCF-based systems. We also investigate the potential impact of various inter-core crosstalk values on the number of needed transponders in MCF networks....

  2. Effect of the potential well on low temperature pressure broadening in CO-He

    Science.gov (United States)

    Palma, A.; Green, S.

    1986-01-01

    Previously reported low-temperature pressure-broadening calculations (Green, 1985) for CO-He interacting via an SCF-CI potential are compared with new calculations in which the attractive part of the potential is either reduced by half or eliminated entirely. Results demonstrate that the attractive well is responsible for low-temperature enhancement of pressure-broadening cross sections and suggest that agreement with recent experimental values at 4 K (Messer and DeLucia, 1984) can be obtained by a modest reduction, probably within the expected uncertainty, in the attractive part of the SCF-CI potential.

  3. A Peek into a Cul-De-Sac and a Mews of Martian Dust Storm Activity: Western Hellas and Syria-Claritas Fossae During Mars Year 29

    Science.gov (United States)

    Heavens, N. G.

    2016-12-01

    Western Hellas Planitia (WHP) and the region encompassed by Syria Planum and Claritas Fossae are the main centers of textured dust storm activity in Mars's southern low to mid-latitudes. (Texture in this context refers to distinct fine structure at the cloud tops indicative of active lifting.) WHP is a well-known initiation zone for regional and global dust storm activity and often the end point of the Utopia "flushing storm" track. Syria-Claritas Fossae (SCF), too, can be a lifting center in global dust storm activity. Indeed, SCF and the area to its west was the region most denuded of dust by the Mars Year (MY) 25 global dust storm, perhaps suggesting that SCF contained the principal lifting center of the storm. Thus, if the Acidalia and Utopia storm tracks are Mars's dust storm alleys, through which dust storms pass quickly again and again; WHP might be a cul-de-sac and SCF something like a mews, where dust storm activity can enter more or less easily but may not as easily leave. In this presentation, I will focus on dust storm activity in these areas in a typical non-global dust storm year, MY 29. Synthesizing visible imagery by the Mars Color Imager (MARCI) on board Mars Reconnaissance Orbiter (MRO) and Mars Climate Sounder (MCS) also on board MRO, I will consider the climatology, morphology, texture, and vertical structure of dust storm activity in these areas in order to infer their governing dynamics. This investigation has two aims: (1) to understand why these areas are centers of textured dust storm activity; and (2) to connect the characteristics of smaller-scale dust storm activity in these regions to the underlying dynamics in order to understand the role of WHP and SCF in the dynamics of global dust storms. This work is supported by NASA's Mars Data Analysis Program (NNX14AM32G).

  4. Tribal implementation of a patient-centred medical home model in Alaska accompanied by decreased hospital use

    Directory of Open Access Journals (Sweden)

    Janet M. Johnston

    2013-08-01

    Full Text Available Background. Between 1995 and 1998, tribally owned Southcentral Foundation (SCF incrementally assumed responsibility from the Indian Health Service (IHS for primary care services on the Alaska Native Medical Center (ANMC campus in Anchorage, Alaska. In 1999, SCF began implementing components of a Patient-Centered Medical Home (PCMH model to improve access and continuity of care. Objective. To evaluate hospitalisation trends before, during and after PCMH implementation. Design. Time series analysis of aggregated medical record data. Methods. Regression analysis with correlated errors was used to estimate trends over time for the percent of customer-owners hospitalised overall and for specific conditions during 4 time periods (March 1996–July 1999: SCF assumes responsibility for primary care; August 1999–July 2000: PCMH implementation starts; August 2000–April 2005: early post-PCMH implementation; May 2005–December 2009: later post-PCMH implementation. Analysis was restricted to individuals residing in Southcentral Alaska and receiving health care at ANMC. Results. The percent of SCF customer-owners hospitalised per month for any reason was steady before and during PCMH implementation, declined steadily immediately following implementation and subsequently stabilised. The percent hospitalised per month for unintentional injury or poisoning also declined during and after the PCMH implementation. Among adult asthma patients, the percent hospitalised annually for asthma declined prior to and during implementation and remained lower thereafter. The percent of heart failure patients hospitalised annually for heart failure remained relatively constant throughout the study period while the percent of hypertension patients hospitalised for hypertension shifted higher between 1999 and 2002 compared to earlier and later years. Conclusion. Implementation of PCMH at SCF was accompanied by decreases in the percent of customer-owners hospitalised monthly

  5. Simulation of the Band Structure of Graphene and Carbon Nanotube

    International Nuclear Information System (INIS)

    Mina, Aziz N; Awadallah, Attia A; Ahmed, Riham R; Phillips, Adel H

    2012-01-01

    Simulation technique has been performed to simulate the band structure of both graphene and carbon nanotube. Accordingly, the dispersion relations for graphene and carbon nanotube are deduced analytically, using the tight binding model and LCAO scheme. The results from the simulation of the dispersion relation of both graphene and carbon nanotube were found to be consistent with those in the literature which indicates the correctness of the process of simulation technique. The present research is very important for tailoring graphene and carbon nanotube with specific band structure, in order to satisfy the required electronic properties of them.

  6. Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure

    International Nuclear Information System (INIS)

    Catti, Michele

    2001-01-01

    The mechanism of the B3/B1 phase transition of SiC has been investigated by periodic LCAO-DFT least-enthalpy calculations. A new transformation pathway, based on a Pmm2 orthorhombic intermediate state with two SiC units per cell, is found to be energetically favored over the traditional R3m mechanism. The computed activation enthalpy is 0.75eV/SiC unit at the predicted transition pressure of 92GPa (B3LYP functional). Activation enthalpy and activation volume vs pressure are analyzed to characterize the kinetic aspects of the transformation

  7. Ionization of molecules by electron impact: Differential and total cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Rezkallah, Z. [Laboratoire de Physique Quantique et Systemes Dynamiques, Departement de physique, Faculte des sciences, Universite Ferhat Abbas, Setif 19000 (Algeria); Houamer, S., E-mail: hosalim@yahoo.com [Laboratoire de Physique Quantique et Systemes Dynamiques, Departement de physique, Faculte des sciences, Universite Ferhat Abbas, Setif 19000 (Algeria); Dal Cappello, C. [Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine-Metz, Institut de Physique, 1 Boulevard Arago, 57078 Metz Cedex 3 (France); Charpentier, I. [Laboratoire de Physique et Mecanique des Materiaux, Universite Paul Verlaine-Metz UMR 7554, ile du Saulcy, 57045 Metz Cedex 1 (France); Roy, A.C. [School of Mathematical Sciences, Ramakrishna Mission Vivekananda University, Belur Math 711202, West Bengal (India)

    2011-12-01

    The first Born approximation is applied to calculate differential and total ionization cross sections of a set of small molecules, namely, HF, H{sub 2}O, NH{sub 3} and CH{sub 4} by electron impact. The molecular targets are described by single center molecular orbitals consisting of linear combinations of atomic orbitals (MO-LCAO). First, we have considered electron momentum spectroscopy experiments to check the accuracy of the wave functions. The triply, doubly, singly differential and total cross sections are then evaluated in a systematic way for a variety of kinematics. The results are discussed and compared with experiments.

  8. Vibrational and Thermal Properties of Oxyanionic Crystals

    Science.gov (United States)

    Korabel'nikov, D. V.

    2018-03-01

    The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

  9. Electronic structure of the Y Ba2 Cu3 O7-x high temperature superconductor ceramic

    International Nuclear Information System (INIS)

    Lima, G.A.R.

    1990-01-01

    We investigate the electronic structure of superconductor Y Ba 2 Cu 3 O 7-x through a molecular cluster approach. The calculations are performed self consistently through a semi empirical L.C.A.O. technique, where different charge states are considered. The correlation effects are taken into account by configuration interaction procedure (INDO/CI). The results for the larger cluster yield a density of states showing a strong p-d covalency resulting in a width of around 8,0 eV for the valence band. The optical excitations is analyzed in detail and compared with the experimental data. (author)

  10. Electronic structure and the properties of phosphorene and few-layer black phosphorus

    International Nuclear Information System (INIS)

    Fukuoka, Shuhei; Taen, Toshihiro; Osada, Toshihito

    2015-01-01

    A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO model, and qualitatively discuss the electronic structure of phosphorene systems under electric and magnetic fields, especially noting their midgap edge states. The next part is devoted to the review of the progress in research on phosphorene over the past one year since its realization in 2014. Phosphorene has been a typical material to study the semiconductor physics in atomic layers. (author)

  11. FY1995 generic supercritical water technology; 1995 nendo generic technology to shite no chorinkai riyo gijutsu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-03-01

    For the establishment of the basis of supercritical fluid technology, we perform elucidation of the specific feature of the supercritical fluid as a reaction media and development of some new process. In this study, we first studied the fluid structure of SCF through in-situ spectroscopy and MD simulation. As a result, significant hydrogen bonding amongst water molecules and a solvation structure around the solute were observed in the supercritical state. This fluid structure has new features different from that of high temperature steam or liquid water. We found that this is closely related to the difference of bulk properties of SCF and local one around the solute. On the basis of these fundamental findings and with the better understanding of the specific features of SCF as a reaction media, development of some new process had been conducted more efficiently and successfully. The processes being developed in this study include 1) waste biomass and plastic conversion to recover chemicals, 2) hydrogenation of heavy oil for desulphurization through partial oxidation 1 and 3) hydrothermal synthesis of metal oxide fine particles. (NEDO)

  12. Spontaneous cholecystocutaneous fistula as a primary manifestation of gallbladder adenocarcinoma associated with gallbladder lithiasis - case report.

    Science.gov (United States)

    Micu, Bogdan Vasile; Andercou, Octavian Aurel; Micu, Carmen Maria; Militaru, Valentin; Jeican, IonuŢ Isaia; Bungărdean, Cătălina Ileana; Mogoantă, Stelian ŞtefăniŢă; Miclăuş, Dan Radu; Pop, Tudor Radu

    2017-01-01

    Spontaneous cholecystocutaneous fistula (SCF) is a rare complication of neglected calculous biliary disease and also an extremely rare complication of gallbladder neoplasm. This pathology has become even rarer because of prompt diagnosis and expedient surgical intervention for gallstones. So far, there is one published report of a SCF due to gallbladder adenocarcinoma. We present the case of a woman aged 87 years, admitted to the Vth Department of Surgery, Clinical Municipal Hospital of Cluj-Napoca (Romania) for a tumoral mass located in the epigastrium. In the epigastrium, the patient had three skin orifices of about 1-2 mm each, through which purulent secretion occurred. The abdominal ultrasound highlighted a cholecystocutaneous fistula with the presence of a subcutaneous gallstone. Intraoperatively, we found a cholecystocutaneous fistula, a 1 cm subcutaneous gallstone, gallbladder with thickened walls containing a cylinder-shaped gallstone of 5÷3 cm. Fistulectomy, gallstones extraction and cholecystectomy were performed. The histopathological examination highlighted gallbladder adenocarcinoma. In conclusion, SCF can be the first significant manifestation of gallbladder cancer associated with neglected calculous biliary disease.

  13. The inclusion of Duroc breed in maternal line affects pork quality and fatty acid profile.

    Science.gov (United States)

    Alonso, Verónica; Muela, Erica; Gutiérrez, Beatriz; Calanche, Juan Benito; Roncalés, Pedro; Beltrán, José A

    2015-09-01

    The aim of this study was to evaluate the effect of including different percentages of Duroc (D) breed in maternal line [Landrace (LR) × Large White (LW); LR × (LW × D); LR × D] and gender on meat quality and intramuscular (IMF) and subcutaneous (SCF) fatty acid composition. No significant differences were found among dam lines in ultimate pH, L* values and drip and cooking losses. There were higher percentages of saturated fatty acids in LR × D and LR × (LW × D) lines and higher percentages of polyunsaturated fatty acids in LR × LW line in IMF and SCF. Also, LR × D line produced pork with a lower Warner-Bratzler shear force values and higher IMF content and potential of lipid oxidation. Furthermore, the L*, a* and b* values and drip loss were greater in pork from entire males than females. The IMF and SCF of females were more monounsaturated and less polyunsaturated than those from entire males. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Overcoming SMEs Financing and Supply Chain Obstacles by Introducing Supply Chain Finance

    Directory of Open Access Journals (Sweden)

    Abbasi Waseem Ahmed

    2018-05-01

    Full Text Available Keeping in view the importance of small and medium enterprises (SMEs for the growth of a nation, we must also keep an eye on the challenges faced by those SMEs. There are various kinds of financing and supply chain options available for SMEs but they still face lot of hindrances. This paper would help us to understand why SMEs are important for the development of any country and how could we help the SMEs from facing challenges related to financing and supply chain. This study further highlights the key financing issues faced by SMEs and also focuses on major supply chain challenges confronted by the SMEs. This study put emphasis on the concept of supply chain finance (SCF and that how SCF could help SMEs to overcome those challenges. In addition, this paper also points out the benefits and prospects of SMEs. Even though the concept of SCF is still in developing phase but it has shown significant assistance to SMEs in order to grow further.

  15. A 3D CFD Modelling Study of a Diesel Oil Evaporation Device Operating in the Stabilized Cool Flame Regime

    Directory of Open Access Journals (Sweden)

    Dionysios I. Kolaitis

    2010-12-01

    Full Text Available Diesel fuel is used in a variety of technological applications due to its high energy density and ease of distribution and storage. Motivated by the need to use novel fuel utilization techniques, such as porous burners and fuel cells, which have to be fed with a gaseous fuel, a Diesel fuel evaporation device, operating in the “Stabilized Cool Flame” (SCF regime, is numerically investigated. In this device, a thermo-chemically stable low-temperature oxidative environment is developed, which produces a well-mixed, heated air-fuel vapour gaseous mixture that can be subsequently fed either to premixed combustion systems or fuel reformer devices for fuel cell applications. In this work, the ANSYS CFX 11.0 CFD code is used to simulate the three-dimensional, turbulent, two-phase, multi-component and reacting flow-field, developed in a SCF evaporation device. An innovative modelling approach, based on the fitting parameter concept, has been developed in order to simulate cool flame reactions. The model, based on physico-chemical reasoning coupled with information from available experimental data, is implemented in the CFD code and is validated by comparing numerical predictions to experimental data obtained from an atmospheric pressure, recirculating flow SCF device. Numerical predictions are compared with temperature measurements, achieving satisfactory levels of agreement. The developed numerical tool can effectively support the theoretical study of the physical and chemical phenomena emerging in practical devices of liquid fuel spray evaporation in a SCF environment, as well as the design optimisation process of such innovative devices.

  16. Stress concentration factors at saddle and crown positions on the central brace of two-planar welded CHS DKT-connections

    Science.gov (United States)

    Ahmadi, Hamid; Lotfollahi-Yaghin, Mohammad Ali; Aminfar, Mohammad H.

    2012-03-01

    A set of parametric stress analyses was carried out for two-planar tubular DKT-joints under different axial loading conditions. The analysis results were used to present general remarks on the effects of the geometrical parameters on stress concentration factors (SCFs) at the inner saddle, outer saddle, and crown positions on the central brace. Based on results of finite element (FE) analysis and through nonlinear regression analysis, a new set of SCF parametric equations was established for fatigue design purposes. An assessment study of equations was conducted against the experimental data and original SCF database. The satisfaction of acceptance criteria proposed by the UK Department of Energy (UK DoE) was also checked. Results of parametric study showed that highly remarkable differences exist between the SCF values in a multi-planar DKT-joint and the corresponding SCFs in an equivalent uni-planar KT-joint having the same geometrical properties. It can be clearly concluded from this observation that using the equations proposed for uni-planar KT-connections to compute the SCFs in multi-planar DKT-joints will lead to either considerably under-predicting or over-predicting results. Hence, it is necessary to develop SCF formulae specially designed for multi-planar DKT-joints. Good results of equation assessment according to UK DoE acceptance criteria, high values of correlation coefficients, and the satisfactory agreement between the predictions of the proposed equations and the experimental data guarantee the accuracy of the equations. Therefore, the developed equations can be reliably used for fatigue design of offshore structures.

  17. c-Kit Expression is Rate-Limiting for Stem Cell Factor-Mediated Disease Progression in Adenoid Cystic Carcinoma of the Salivary Glands

    Directory of Open Access Journals (Sweden)

    Janyaporn Phuchareon

    2014-10-01

    Full Text Available Adenoid cystic carcinoma (ACC is an aggressive malignant neoplasm of the salivary glands in which c-Kit is overexpressed and activated, although the mechanism for this is as yet unclear. We analyzed 27 sporadic ACC tumor specimens to examine the biologic and clinical significance of c-Kit activation. Mutational analysis revealed expression of wild-type c-Kit in all, eliminating gene mutation as a cause of activation. Because stem cell factor (SCF is c-Kit's sole ligand, we analyzed its expression in the tumor cells and their environment. Immunohistochemistry revealed its presence in c-Kit–positive tumor cells, suggesting an activation of autocrine signaling. We observed a significant induction of ERK1/2 in the cells. SCF staining was also found in other types of non-cancerous cells adjacent to tumors within salivary glands, including stromal fibroblasts, neutrophils, peripheral nerve, skeletal muscle, vascular endothelial cells, mucous acinar cells, and intercalated ducts. Quantitative PCR showed that the top quartile of c-Kit mRNA expression distinguished ACCs from normal salivary tissues and was cross-correlated with short-term poor prognosis. Expression levels of SCF and c-Kit were highly correlated in the cases with perineural invasion. These observations suggest that c-Kit is potentially activated by receptor dimerization upon stimulation by SCF in ACC, and that the highest quartile of c-Kit mRNA expression could be a predictor of poor prognosis. Our findings may support an avenue for c-Kit-targeted therapy to improve disease control in ACC patients harboring the top quartile of c-Kit mRNA expression.

  18. Spatially Resolved Temperature and Water Vapor Concentration Distributions in Supersonic Combustion Facilities by TDLAT

    Science.gov (United States)

    Busa, K. M.; McDaniel J. C.; Diskin, G. S.; DePiro, M. J.; Capriotti, D. P.; Gaffney, R. L.

    2012-01-01

    Detailed knowledge of the internal structure of high-enthalpy flows can provide valuable insight to the performance of scramjet combustors. Tunable Diode Laser Absorption Spectroscopy (TDLAS) is often employed to measure temperature and species concentration. However, TDLAS is a path-integrated line-of-sight (LOS) measurement, and thus does not produce spatially resolved distributions. Tunable Diode Laser Absorption Tomography (TDLAT) is a non-intrusive measurement technique for determining two-dimensional spatially resolved distributions of temperature and species concentration in high enthalpy flows. TDLAT combines TDLAS with tomographic image reconstruction. More than 2500 separate line-of-sight TDLAS measurements are analyzed in order to produce highly resolved temperature and species concentration distributions. Measurements have been collected at the University of Virginia's Supersonic Combustion Facility (UVaSCF) as well as at the NASA Langley Direct-Connect Supersonic Combustion Test Facility (DCSCTF). Due to the UVaSCF s unique electrical heating and ability for vitiate addition, measurements collected at the UVaSCF are presented as a calibration of the technique. Measurements collected at the DCSCTF required significant modifications to system hardware and software designs due to its larger measurement area and shorter test duration. Tomographic temperature and water vapor concentration distributions are presented from experimentation on the UVaSCF operating at a high temperature non-reacting case for water vitiation level of 12%. Initial LOS measurements from the NASA Langley DCSCTF operating at an equivalence ratio of 0.5 are also presented. Results show the capability of TDLAT to adapt to several experimental setups and test parameters.

  19. Hoe Creek II field experiment on underground coal gasification, preliminary results

    Energy Technology Data Exchange (ETDEWEB)

    Aiman, W.R.; Thorsness, C.B.; Hill, R.W.; Rozsa, R.B.; Cena, R.; Gregg, D.W.; Stephens, D.R.

    1978-02-27

    A second in-situ coal gasification experiment was performed by Lawrence Livermore Laboratory at Hoe Creek in Wyoming. The Linked Vertical Wells scheme for in-situ coal gasification was used. The experiment took 100 days for air flow testing, reverse combustion linking, forward combustion gasification, and post-burn steam flow. Air was used for gasification except for a 2-day test with oxygen and steam. Reverse combustion linking took 14 days at 1.6 m/day. Air requirements for linking were 0.398 Mgmol per meter of link assuming a single direct link. The coal pyrolysed during linking was 17 m/sup 3/, which corresponds to a single link 1.0 m in diameter. There was, however, strong evidence of at least two linkage paths. The detected links stayed below the 3 m level in the 7.6 coal seam; however, the product flow from the forward-burn gasification probably followed the coal-overburden interface not the reverse burn channels at the 3 m level. A total of 232 Mgmols (194 Mscf) of gas was produced with heating value above 125 kJ/mol (140 Btu/scf) for significant time periods and an average of 96 kJ/mol (108 Btu/scf). During the oxygen-steam test the heating value was above 270 kJ/gmol (300 Btu/scf) twice and averaged 235 kJ/gmol (265 Btu/scf). The coal recovery was 1310 m/sup 3/ (1950 ton). Gasification was terminated because of decreasing product quality not because of burn through. The product quality decreased because of increasing underground heat loss.

  20. Predisposing Effect of Elbow Alignment on the Elbow Fracture Type in Children.

    Science.gov (United States)

    Kang, Seungcheol; Park, Soo-Sung

    2015-08-01

    Under the hypothesis that the elbow alignment, namely the carrying angle, could predispose individuals to a specific type of pediatric elbow fracture after a fall onto an outstretched arm, we investigated the relationship between radiographic carrying angle and elbow fracture type in children. Retrospective case-control study. Level I pediatric trauma center. We reviewed 374 children who were diagnosed with supracondylar fracture (SCF, n = 208), lateral condylar fracture (LCF, n = 132), and radial neck fracture (RNF, n = 34). The association between the radiographic carrying angle and the fracture type was investigated. To adjust for bias, 2 statistical methods were used: multivariate analysis using a baseline-category logistic model and a case-matching method using propensity score analysis. In the multivariate analysis, with SCF patients set as the baseline category, a more valgus-deviated elbow (increased carrying angle, P = 0.011) predisposed individuals to RNF, whereas a more varus-deviated elbow (decreased carrying angle, P predisposed them to LCF. In the case-matched analysis, there were also significant differences in carrying angles between RNF and case-matched SCF patients (14.3 vs. 11.4 degrees, P = 0.013) and between LCF and case-matched SCF patients (7.7 vs. 11.7 degrees, P fall onto an outstretched elbow, could be a predisposing factor for specific types of pediatric elbow fracture. The results provide the additional information about the injury mechanisms of pediatric elbow fracture and may deepen our understanding of the fractures. Prognostic Level III. See Instructions for Authors for a complete description of levels of evidence.

  1. Scandium fluorides

    International Nuclear Information System (INIS)

    Melnikov, P.; Nalin, M.; Messaddeq, Y.

    1997-01-01

    A new modification of scandium fluoride has been synthesised. The compound is deficient in fluorine, with the composition ScF 2.76 . It belongs to the tetragonal system, lattice parameters being a=3.792 and c=6.740 A and may be obtained at low temperatures by the decomposition of the precursor NH 4 ScF 4 . The reaction is topotactic, tetragonal parameters of the precursor are a=4.021 and c=6.744 A. Structural relationships with various fluorides and ammonium aminofluorides are discussed. This synthesis route with IR-assisted decomposition should be considered as a soft-chemistry approach. (orig.)

  2. Measurement of supercritical CO2 critical flow: Effects of L/D and surface roughness

    International Nuclear Information System (INIS)

    Mignot, Guillaume P.; Anderson, Mark H.; Corradini, Michael L.

    2009-01-01

    The use of supercritical fluids (SCF) has been proposed for advanced power systems including advanced sodium reactors, since these fluids can provide higher thermal efficiency and reduced system component size. Data characterizing the behavior of SCF during a blowdown or rapid depressurization are essential to validate certain aspects of safety analyses. This paper describes the results of an experiment to measure the critical mass flux for numerous stagnation thermodynamic conditions, geometry and outlet tube roughness. It was found that a 1D homogeneous equilibrium model (HEM) was capable of relatively good (less than 10% error) prediction of the test data.

  3. Novel store–carry–forward scheme for message dissemination in vehicular ad-hoc networks

    Directory of Open Access Journals (Sweden)

    Truc D.T. Nguyen

    2017-12-01

    Full Text Available To improve traffic safety in intelligent transportation systems, vehicles formed by vehicular ad-hoc networks (VANETs conventionally disseminate warning messages to their nearby vehicles as soon as a dangerous situation occurs. In this paper, we propose a novel scheme employing a novel story–carry–forward (SCF mechanism to tackle the network partition and broadcast storm problems, which are two major challenges in VANETs. The experimental result in the Veins simulation framework shows that the proposed SCF scheme significantly mitigates broadcast storms relative to other schemes, and maintains good coverage across various traffic densities.

  4. NSs Virulence Factor of Rift Valley Fever Virus Engages the F-Box Proteins FBXW11 and β-TRCP1 To Degrade the Antiviral Protein Kinase PKR.

    Science.gov (United States)

    Kainulainen, Markus; Lau, Simone; Samuel, Charles E; Hornung, Veit; Weber, Friedemann

    2016-07-01

    Rift Valley fever virus (RVFV, family Bunyaviridae, genus Phlebovirus) is a relevant pathogen of both humans and livestock in Africa. The nonstructural protein NSs is a major virulence factor known to suppress the type I interferon (IFN) response by inhibiting host cell transcription and by proteasomal degradation of a major antiviral IFN effector, the translation-inhibiting protein kinase PKR. Here, we identified components of the modular SCF (Skp1, Cul1, F-box protein)-type E3 ubiquitin ligases as mediators of PKR destruction by NSs. Small interfering RNAs (siRNAs) against the conserved SCF subunit Skp1 protected PKR from NSs-mediated degradation. Consequently, RVFV replication was severely reduced in Skp1-depleted cells when PKR was present. SCF complexes have a variable F-box protein subunit that determines substrate specificity for ubiquitination. We performed an siRNA screen for all (about 70) human F-box proteins and found FBXW11 to be involved in PKR degradation. The partial stabilization of PKR by FBXW11 depletion upregulated PKR autophosphorylation and phosphorylation of the PKR substrate eIF2α and caused a shutoff of host cell protein synthesis in RVFV-infected cells. To maximally protect PKR from the action of NSs, knockdown of structurally and functionally related FBXW1 (also known as β-TRCP1), in addition to FBXW11 deletion, was necessary. Consequently, NSs was found to interact with both FBXW11 and β-TRCP1. Thus, NSs eliminates the antiviral kinase PKR by recruitment of SCF-type E3 ubiquitin ligases containing FBXW11 and β-TRCP1 as substrate recognition subunits. This antagonism of PKR by NSs is essential for efficient RVFV replication in mammalian cells. Rift Valley fever virus is a pathogen of humans and animals that has the potential to spread from Africa and the Arabian Peninsula to other regions. A major virulence mechanism is the proteasomal degradation of the antiviral kinase PKR by the viral protein NSs. Here, we demonstrate that NSs

  5. Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

    Science.gov (United States)

    Kurashige, Yuki; Yanai, Takeshi

    2011-09-07

    We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

  6. The Effects of Imatinib Mesylate on Cellular Viability, Platelet Derived Growth Factor and Stem Cell Factor in Mouse Testicular Normal Leydig Cells.

    Science.gov (United States)

    Kheradmand, Fatemeh; Hashemnia, Seyyed Mohammad Reza; Valizadeh, Nasim; Roshan-Milani, Shiva

    2016-01-01

    Growth factors play an essential role in the development of tumor and normal cells like testicular leydig cells. Treatment of cancer with anti-cancer agents like imatinib mesylate may interfere with normal leydig cell activity, growth and fertility through failure in growth factors' production or their signaling pathways. The purpose of the study was to determine cellular viability and the levels of, platelet derived growth factor (PDGF) and stem cell factor (SCF) in normal mouse leydig cells exposed to imatinib, and addressing the effect of imatinib on fertility potential. The mouse TM3 leydig cells were treated with 0 (control), 2.5, 5, 10 and 20 μM imatinib for 2, 4 and 6 days. Each experiment was repeated three times (15 experiments in each day).The cellular viability and growth factors levels were assessed by MTT and ELISA methods, respectively. For statistical analysis, one-way ANOVA with Tukey's post hoc and Kruskal-Wallis test were performed. A p-value less than 0.05 was considered statistically significant. With increasing drug concentration, cellular viability decreased significantly (pcellular viability, PDGF and SCF levels. Imatinib may reduce fertility potential especially at higher concentrations in patients treated with this drug by decreasing cellular viability. The effect of imatinib on leydig cells is associated with PDGF stimulation. Of course future studies can be helpful in exploring the long term effects of this drug.

  7. Lipopolysaccharide inhibits the self-renewal of spermatogonial stem cells in vitro via downregulation of GDNF expression in Sertoli cells.

    Science.gov (United States)

    Zhang, Xiaoli; Shi, Kun; Li, Yi; Zhang, Haiyu; Hao, Jing

    2014-06-01

    Lipopolysaccharide (LPS) can reduce sperm count and sperm quality. The molecular mechanisms underlying this process are not fully understood. In this report, we investigated the effects of LPS-treated Sertoli cells on self-renewal and differentiation of spermatogoinial stem cells (SSCs). Sertoli cell cultures were established and incubated with LPS (10μg/ml) for 1, 2 or 3 days, respectively. The culture media were collected and used as conditioned media (CM) to culture SSCs. The expression of glial cell-derived neurotrophic factor (GDNF), stem cell factor (SCF) and bone morphogenetic protein 4 (BMP4) in Sertoli cells treated with LPS was analyzed by RT-PCR and Western blotting. The results showed that the expression of SSC differentiation markers, c-kit and Sohlh2, was increased, while the expression of SSC self-renewal markers, plzf, oct4, and PCNA, was repressed when cultured in CM from LPS-treated Sertoli cells. GDNF levels in Sertoli cells and CM reduced dramatically after LPS treatments, while SCF and BMP4 levels did not show any significant changes. Moreover, correlated with the GDNF levels in CM, GDNF target genes, Bcl6b and Etv5, were reduced markedly in SSCs. Our results suggest that LPS inhibits the expression of GDNF in Sertoli cells, and might prevent the SSC self-renewal via down-regulation of GDNF target genes. Copyright © 2014 Elsevier Inc. All rights reserved.

  8. Magnetic properties of Zn(P/sub x/As/sub 1-x/)2 alloys

    International Nuclear Information System (INIS)

    Vitkina, T.Z.; Smolyarenko, E.M.; Trukhan, V.M.

    1987-01-01

    The authors study the magnetic properties of Zn(P/sub x/As/sub 1-x/) 2 alloys. The concentration-dependent magnetic susceptibility of these alloys is shown, as is the temperature dependence of the magnetic susceptibility in solid solutions of the alloys. The diamagnetic susceptibility associated with the valence electrons displays a marked change for a transition to the bound state inasmuch as the valence electrons constitute the chemical bonding in the crystal. The diamagnetic component of the susceptibility of the valence electrons is calculated according to the MO LCAO approximation on the assumption that there is sp 3 -hybridization of the atomic wave function

  9. Calculations of electronic structure of UF6 molecule and crystal UO2 with relativistic pseudopotential

    International Nuclear Information System (INIS)

    Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.

    2008-01-01

    Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru

  10. Ab-initio calculations of superconducting properties of YBa2Cu3O7

    International Nuclear Information System (INIS)

    Zhao, G.L.; Bagayoko, D.

    1999-01-01

    The authors present ab-initio calculations for the electronic structure and superconducting properties of YBa 2 Cu 3 O 7 (YBCO). The electronic structure was calculated using a self-consistent ab-initio LCAO method. They solved the anisotropic Eliashberg gap equation numerically. The strong coupling of the high energy optical phonons around 60--73 meV, with the electrons at the Fermi surface, leads to a high Tc in YBCO. The calculated Tc is about 89 K for μ* = 0.1. The good agreement of the calculated results with experimental measurements and the ab-initio nature of the calculations support the scenario of an anisotropic s-wave superconductor for YBCO

  11. Accounting of inter-electron correlations in the model of mobile electron shells

    International Nuclear Information System (INIS)

    Panov, Yu.D.; Moskvin, A.S.

    2000-01-01

    One studied the basic peculiar features of the model for mobile electron shells for multielectron atom or cluster. One offered a variation technique to take account of the electron correlations where the coordinates of the centre of single-particle atomic orbital served as variation parameters. It enables to interpret dramatically variation of electron density distribution under anisotropic external effect in terms of the limited initial basis. One studied specific correlated states that might make correlation contribution into the orbital current. Paper presents generalization of the typical MO-LCAO pattern with the limited set of single particle functions enabling to take account of additional multipole-multipole interactions in the cluster [ru

  12. New formula for dependence of molecular electronic energy on internuclear distance

    International Nuclear Information System (INIS)

    Rebane, T.K.

    1988-01-01

    We formulate an integral virial theorem which connects the change in the molecular electronic energy during finite changes in the size of the nuclear core (in the case of a diatomic molecule, during finite changes of the internuclear distance) with a matrix element of the kinetic electronic energy operator and with an overlap integral between wave functions. Our results can be used to calculate the dependence of the molecular electronic energy on the internuclear distance, as well as to check the quality of, and to improve, the approximate electronic wave functions. The theory is illustrated by the simplest example of the approximate MO LCAO wave function for the hydrogen molecular ion

  13. Dithiolato complexes of molybdenum and tungsten

    International Nuclear Information System (INIS)

    Nieuwpoort, A.

    1975-01-01

    The synthesis of eight-coordinated and six-coordinated tungsten and molybdenum complexes with dithioligands is described. Molecular and crystal structures are determined and bond angles, bond lengths and structural parameters tabulated. Infrared spectra of dithiocarbamato complexes are discussed more extensively. Redox reactions are studied by voltammetry and electron transfer properties derived. Properties of the d electrons of the metal ion are interpreted in the ligand field model with data from electronic and e.s.r. spectra and magnetic susceptibilities. The result of molecular orbital calculations with the extended Hueckel-LCAO method are presented for eight-coordinated d 1 and d 2 systems, the six-coordinated complexes, and the free ligands

  14. Electronic structure of the Y Ba{sub 2} Cu{sub 3} O{sub 7-x} high temperature superconductor ceramic; Estrutura eletronica da ceramica supercondutora de alta temperatura Y Ba{sub 2} Cu{sub 3} O{sub 7-x}

    Energy Technology Data Exchange (ETDEWEB)

    Lima, G A.R. [UNESP, Guaratingueta, SP (Brazil). Faculdade de Engenharia. Dept. de Fisica e Quimica

    1991-12-31

    We investigate the electronic structure of superconductor Y Ba{sub 2} Cu{sub 3} O{sub 7-x} through a molecular cluster approach. The calculations are performed self consistently through a semi empirical L.C.A.O. technique, where different charge states are considered. The correlation effects are taken into account by configuration interaction procedure (INDO/CI). The results for the larger cluster yield a density of states showing a strong p-d covalency resulting in a width of around 8,0 eV for the valence band. The optical excitations is analyzed in detail and compared with the experimental data. (author) 18 refs., 2 figs., 1 tab.

  15. CAND1 Promotes PLK4-Mediated Centriole Overduplication and Is Frequently Disrupted in Prostate Cancer

    Directory of Open Access Journals (Sweden)

    Nina Korzeniewski

    2012-09-01

    Full Text Available Centrosomes play a crucial role in the maintenance of genome stability by orchestrating bipolar mitotic spindle formation. The centrosome normally duplicates precisely once before mitosis in a process that is extensively regulated by protein degradation including SKP1-Cullin 1 (CUL1-F-box (SCF E3 ubiquitin ligase activity. The core SCF component CUL1 has recently been found to be required to suppress the formation of supernumerary centrosomes and centrioles, the core-forming units of centrosomes. Here, we identify the CUL1-interacting protein cullin-associated and neddylation-dissociated 1 (CAND1 as a novel centrosomal protein with a role in centriole duplication control. CAND1 was found to synergize with Polo-like kinase 4 (PLK4, a master regulator of centriole biogenesis, in the induction of centriole overduplication. We provide evidence that CAND1 functions in this process by increasing PLK4 protein stability. Furthermore, mutants of CUL1 that lack the ability to interact with CAND1 and are unable to assemble functional E3 ubiquitin ligase complexes were impaired in their ability to restrain aberrant daughter centriole synthesis. To corroborate a role of CAND1 in human carcinogenesis, we analyzed a series of prostate adenocarcinomas and found altered expression of CAND1 on the mRNA or protein level in 52.9% and 40.8%, respectively, of the tumor samples analyzed. These results highlight the role of altered SCF components in cancer in general and encourage further studies to explore the SCF-CAND1 axis for the development of novel predictive biomarkers and therapeutic approaches in prostate cancer.

  16. Pharmacologic induction of epidermal melanin and protection against sunburn in a humanized mouse model.

    Science.gov (United States)

    Amaro-Ortiz, Alexandra; Vanover, Jillian C; Scott, Timothy L; D'Orazio, John A

    2013-09-07

    Fairness of skin, UV sensitivity and skin cancer risk all correlate with the physiologic function of the melanocortin 1 receptor, a Gs-coupled signaling protein found on the surface of melanocytes. Mc1r stimulates adenylyl cyclase and cAMP production which, in turn, up-regulates melanocytic production of melanin in the skin. In order to study the mechanisms by which Mc1r signaling protects the skin against UV injury, this study relies on a mouse model with "humanized skin" based on epidermal expression of stem cell factor (Scf). K14-Scf transgenic mice retain melanocytes in the epidermis and therefore have the ability to deposit melanin in the epidermis. In this animal model, wild type Mc1r status results in robust deposition of black eumelanin pigment and a UV-protected phenotype. In contrast, K14-Scf animals with defective Mc1r signaling ability exhibit a red/blonde pigmentation, very little eumelanin in the skin and a UV-sensitive phenotype. Reasoning that eumelanin deposition might be enhanced by topical agents that mimic Mc1r signaling, we found that direct application of forskolin extract to the skin of Mc1r-defective fair-skinned mice resulted in robust eumelanin induction and UV protection (1). Here we describe the method for preparing and applying a forskolin-containing natural root extract to K14-Scf fair-skinned mice and report a method for measuring UV sensitivity by determining minimal erythematous dose (MED). Using this animal model, it is possible to study how epidermal cAMP induction and melanization of the skin affect physiologic responses to UV exposure.

  17. Activated Fps/Fes tyrosine kinase regulates erythroid differentiation and survival.

    Science.gov (United States)

    Sangrar, Waheed; Gao, Yan; Bates, Barbara; Zirngibl, Ralph; Greer, Peter A

    2004-10-01

    A substantial body of evidence implicates the cytoplasmic protein tyrosine kinase Fps/Fes in regulation of myeloid differentiation and survival. In this study we wished to determine if Fps/Fes also plays a role in the regulation of erythropoiesis. Mice tissue-specifically expressing a "gain-of-function" mutant fps/fes transgene (fps(MF)) encoding an activated variant of Fps/Fes (MFps), were used to explore the in vivo biological role of Fps/Fes. Erythropoiesis in these mice was assessed by hematological analysis, lineage marker analysis, bone-marrow colony assays, and biochemical approaches. fps(MF) mice displayed reductions in peripheral red cell counts. However, there was an accumulation of immature erythroid precursors, which displayed increased survival. Fps/Fes and the related Fer kinase were both detected in early erythroid progenitors/blasts and in mature red cells. Fps/Fes was also activated in response to erythropoietin (EPO) and stem cell factor (SCF), two critical factors in erythroid development. In addition, increased Stat5A/B activation and reduced Erk1/2 phosphorylation was observed in fps(MF) primary erythroid cells in response to EPO or SCF, respectively. These data support a role for Fps/Fes in regulating the survival and differentiation of erythroid cells through modulation of Stat5A/B and Erk kinase pathways induced by EPO and SCF. The increased numbers and survival of erythroid progenitors from fps(MF) mice, and their differential responsiveness to SCF and EPO, implicates Fps/Fes in the commitment of multilineage progenitors to the erythroid lineage. The anemic phenotype in fps(MF) mice suggests that downregulation of Fps/Fes activity might be required for terminal erythroid differentiation.

  18. A Generalized Spatial Correlation Model for 3D MIMO Channels based on the Fourier Coefficients of Power Spectrums

    KAUST Repository

    Nadeem, Qurrat-Ul-Ain

    2015-05-07

    Previous studies have confirmed the adverse impact of fading correlation on the mutual information (MI) of two-dimensional (2D) multiple-input multiple-output (MIMO) systems. More recently, the trend is to enhance the system performance by exploiting the channel’s degrees of freedom in the elevation, which necessitates the derivation and characterization of three-dimensional (3D) channels in the presence of spatial correlation. In this paper, an exact closed-form expression for the Spatial Correlation Function (SCF) is derived for 3D MIMO channels. This novel SCF is developed for a uniform linear array of antennas with nonisotropic antenna patterns. The proposed method resorts to the spherical harmonic expansion (SHE) of plane waves and the trigonometric expansion of Legendre and associated Legendre polynomials. The resulting expression depends on the underlying arbitrary angular distributions and antenna patterns through the Fourier Series (FS) coefficients of power azimuth and elevation spectrums. The novelty of the proposed method lies in the SCF being valid for any 3D propagation environment. The developed SCF determines the covariance matrices at the transmitter and the receiver that form the Kronecker channel model. In order to quantify the effects of correlation on the system performance, the information-theoretic deterministic equivalents of the MI for the Kronecker model are utilized in both mono-user and multi-user cases. Numerical results validate the proposed analytical expressions and elucidate the dependence of the system performance on azimuth and elevation angular spreads and antenna patterns. Some useful insights into the behaviour of MI as a function of downtilt angles are provided. The derived model will help evaluate the performance of correlated 3D MIMO channels in the future.

  19. Different auditory feedback control for echolocation and communication in horseshoe bats.

    Directory of Open Access Journals (Sweden)

    Ying Liu

    Full Text Available Auditory feedback from the animal's own voice is essential during bat echolocation: to optimize signal detection, bats continuously adjust various call parameters in response to changing echo signals. Auditory feedback seems also necessary for controlling many bat communication calls, although it remains unclear how auditory feedback control differs in echolocation and communication. We tackled this question by analyzing echolocation and communication in greater horseshoe bats, whose echolocation pulses are dominated by a constant frequency component that matches the frequency range they hear best. To maintain echoes within this "auditory fovea", horseshoe bats constantly adjust their echolocation call frequency depending on the frequency of the returning echo signal. This Doppler-shift compensation (DSC behavior represents one of the most precise forms of sensory-motor feedback known. We examined the variability of echolocation pulses emitted at rest (resting frequencies, RFs and one type of communication signal which resembles an echolocation pulse but is much shorter (short constant frequency communication calls, SCFs and produced only during social interactions. We found that while RFs varied from day to day, corroborating earlier studies in other constant frequency bats, SCF-frequencies remained unchanged. In addition, RFs overlapped for some bats whereas SCF-frequencies were always distinctly different. This indicates that auditory feedback during echolocation changed with varying RFs but remained constant or may have been absent during emission of SCF calls for communication. This fundamentally different feedback mechanism for echolocation and communication may have enabled these bats to use SCF calls for individual recognition whereas they adjusted RF calls to accommodate the daily shifts of their auditory fovea.

  20. Characterization of SCF-Complex during Bovine Preimplantation Development

    Czech Academy of Sciences Publication Activity Database

    Benešová, Veronika; Kinterová, Veronika; Kaňka, Jiří; Toralová, Tereza

    2016-01-01

    Roč. 11, č. 1 (2016), e0147096-e0147096 E-ISSN 1932-6203 R&D Projects: GA ČR GP13-24730P Institutional support: RVO:67985904 Keywords : F-box protein * early development Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 2.806, year: 2016

  1. MC SCF molecular gradients and hessians: computational aspects

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, A; Jensen, J O; Simons, J; Shepard, R

    1984-01-01

    Molecular gradients and hessians for multiconfigurational self-consistent-field wavefunctions are derived in terms of the generators of the unitary group using exponential unitary operators to describe the response of the energy to a geometrical deformation. Final expressions are cast in forms which contain reference only to the primitive non-orthogonal atomic basis set and to the final orthonormal molecular orbitals; all reference to intermediate orthogonalized orbitals is removed. All of the deformation-dependent terms in the working equations reside in the one- and two-electron integral derivatives involving the atomic basis orbitals. The deformation-independent terms, whose contributions can be partially summed, involve symmetrized density matrix elements which have the same eight-fold index permutational symmetry as the one- and two-electron integral derivatives they multiply. This separation of deformation-dependent and -independent factors allows for single-pass integral-derivative-driven implementation of the gradient and hessian expressions. 19 references.

  2. Stereoelectronic properties of aggregated chlorophyll systems

    Energy Technology Data Exchange (ETDEWEB)

    Christoffersen, R. E.; Maggiora, G. M.

    1979-09-01

    During the first nine months of the current contract, significant progress has occurred in several areas. All SCF CI studies of the singlet and triplet states of the neutral molecules Et-Chl a, Et-Pheo a, Et-BChl a, and Et-BPheo a, and the doublet states of the ..pi..-cation radicals Et-Chl a/sup +/. and Et-BChl a/sup +/. have now been completed. In addition, SCF CI calculations on BPheo a/sup -/. indicate that ..pi..-anion radicals can also be studied using the present approach. Similar work on a number of other ..pi..-cation and ..pi..-anion radicals is currently underway. Preliminary SCF CI studies have also been completed for benzoquinone and dihydroquinone, and studies on benzoquinone/sup -/. should be completed by the end of this year. The development and characterization of an empirical potential function is nearly complete, and data from selected systems is summarized. Implementation of a more efficient, quadratically convergent energy minimization procedure is also being carried out. This procedure should make it possible to study the geometry and properties of dimeric chlorophyll systems as well as various ligand-chlorophyll systems. Developmental work is continuing on the direct calculation of optical rotatory strengths.

  3. Luminescence properties of Y3Al5O12:Ce nanoceramics

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Voznyak, T.; Gorbenko, V.; Zych, E.; Nizankovski, S.; Dan'ko, A.; Puzikov, V.

    2011-01-01

    Comparative analysis of the luminescent properties of Y 3 Al 5 O 12 :Ce (YAG:Ce) transparent optical ceramics (OS) with those of single crystal (SC) and single crystalline film (SCF) analogues has been performed under excitation by pulsed synchrotron radiation in the fundamental absorption range of YAG host. It has been shown that the properties of YAG:Ce OC are closer to the properties of the SCF counterpart, where Y Al antisite defects are completely absent, rather than to the properties of SC of this garnet with large concentration of Y Al antisite defects. At the same time, the luminescence spectra of YAG:Ce OC show weak emission bands in the 200-470 nm range related to Y Al antisite defects and charged oxygen vacancies (F + and F centers). YAG:Ce OS also possesses significantly larger contribution of slow components in the Ce 3+ luminescence decay under high-energy excitation in comparison with SC and SCF of this garnet due to the involvement of antisite defects, charged oxygen vacancies as well as boundaries of grains in the energy transfer processes from the host to the Ce 3+ ions.

  4. Research into topology optimization and the FDM method for a space cracked membrane

    Science.gov (United States)

    Hu, Qingxi; Li, Wanyuan; Zhang, Haiguang; Liu, Dali; Peng, Fujun; Duan, Yongchao

    2017-07-01

    The problem that the space membranes are easily torn open is the main focus in this paper, and a bionic strengthening-ribs structure is proposed for a space membrane based on interdisciplinary strengths, such as topology optimization, composite materials, and rapid prototyping. The optimization method and modeling method of membranes with bionic strengthening-ribs was studied. The PEEK and SCF/PEEK composite material which are applied to the space environment are chosen, and FDM technology is used. Through topology optimization, bionic strengthening-ribs with good tensile and tear capacities were obtained. Cracked membranes, cracked membranes with PEEK strengthening-ribs and SCF/PEEK strengthening-ribs were tested and test data were obtained. An extension situation and tension fracture were compared for three cases. The experimental results showed that membranes with the bionic strengthening-ribs structure have better mechanical properties, and the strength of the membranes with PEEK and SCF/PEEK strengthening-ribs were raised, respectively, up to 266.9% and 185.9%. The strengthening-ribs structure greatly improves the capacity to halt membrane crack-growth, which has an important significance to avoid membrane tear, and to ensure the spacecraft orbital lifetime.

  5. Short-chain inulin-like fructans reduce endotoxin and bacterial translocations and attenuate development of TNBS-induced colitis in rats.

    Science.gov (United States)

    Ito, Hiroyuki; Tanabe, Hiroki; Kawagishi, Hirokazu; Tadashi, Wada; Yasuhiko, Tomono; Sugiyama, Kimio; Kiriyama, Shuhachi; Morita, Tatsuya

    2009-10-01

    Anti-inflammatory effects of short-chain inulin-like fructans (SCF) on trinitrobenzene sulfonic acid (TNBS)-induced colitis were investigated in rats, focusing specifically on endotoxin and bacterial translocations. SCF with degrees of polymerization (DP) of 4 and 8 were used. Rats were fed either control diet or diets including 60 g DP4 or DP8 per kilogram for 7 days, and then received intracolonic TNBS and were fed the respective diets for a further 10 days. DP4 and DP8 significantly reduced colonic injuries as assessed by damage score, but the reduction of colonic myeloperoxidase activity was manifest solely with DP8. At 3 days after colitis induction, bacterial translocation to the mesenteric lymph node was significantly lower in the DP4 and DP8 groups, but significant reduction in the portal endotoxin concentration was achieved solely in the DP8 group. Immediately prior to colitis induction, cecal immunoglobulin A and mucin concentrations were higher in the DP4 and DP8 groups, but these changes were abolished at 10 days post colitis induction. The data suggest that SCF exert prophylactic effects against TNBS colitis, presumably as a result of inhibitory effects on endotoxin and bacterial translocations.

  6. Massively parallel self-consistent-field calculations

    International Nuclear Information System (INIS)

    Tilson, J.L.

    1994-01-01

    The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author's work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium

  7. Divulgação voluntária da demonstração dos fluxos de caixa no mercado de capitais Brasileiro Voluntary disclosure of statement of cash flows in the Brazilian capital market

    Directory of Open Access Journals (Sweden)

    Bruno Meirelles Salotti

    2008-12-01

    Full Text Available Este trabalho avalia os motivos da divulgação voluntária da DFC, Demonstração dos Fluxos de Caixa, no mercado de capitais brasileiro. Para tal, utiliza o referencial teórico da Teoria da Divulgação Voluntária. A partir do modelo proposto por Verrecchia (2001, são elaboradas cinco hipóteses relacionando a divulgação voluntária da DFC a outras variáveis. Essas hipóteses são testadas a partir dos dados das companhias abertas com ações listadas na BOVESPA, Bolsa de Valores de São Paulo, as quais divulgaram voluntariamente a DFC no período de 2000 a 2004. Utilizam-se testes estatísticos univariados de diferenças de médias e multivariados, a partir da aplicação do modelo da regressão logística. As evidências empíricas sugerem que a divulgação voluntária da DFC tem forte correlação positiva com a divulgação voluntária passada da DFC e positiva com a importância dada pela empresa às percepções dos outsiders. Percebe-se, ainda, correlação positiva com o desempenho da empresa; negativa com os custos de divulgação e negativa com o nível de assimetria informacional. Também é empregada uma variável de controle relacionada à participação das empresas nos programas de ADRs, American Depositary Receipts, notandose uma correlação positiva entre a divulgação da DFC e a participação das empresas nos programas de ADRs.This paper analyzes companies' motives to voluntarily disclose the SCF - Statement of Cash Flows in the Brazilian capital market, using the theoretical frame of Voluntary Disclosure Theory. Based on Verrecchia's (2001 model, five hypotheses are constructed to relate voluntary disclosure of SCF to other variables. These hypotheses are tested with data from public companies listed on BOVESPA, Bolsa de Valores de São Paulo, which voluntarily disclosed SCF from 2000 to 2004. Univariate statistical mean difference tests and multivariate logistic regression are used. Empirical evidence suggests a

  8. The applicability of PEEK-based abutment screws.

    Science.gov (United States)

    Schwitalla, Andreas Dominik; Abou-Emara, Mohamed; Zimmermann, Tycho; Spintig, Tobias; Beuer, Florian; Lackmann, Justus; Müller, Wolf-Dieter

    2016-10-01

    The high-performance polymer PEEK (poly-ether-ether-ketone) is more and more being used in the field of dentistry, mainly for removable and fixed prostheses. In cases of screw-retained implant-supported reconstructions of PEEK, an abutment screw made of PEEK might be advantageous over a conventional metal screw due to its similar elasticity. Also in case of abutment screw fracture, a screw of PEEK could be removed more easily. M1.6-abutment screws of four different PEEK compounds were subjected to tensile tests to set their maximum tensile strengths in relation to an equivalent stress of 186MPa, which is aused by a tightening torque of 15Ncm. Two screw types were manufactured via injection molding and contained 15% short carbon fibers (sCF-15) and 40% (sCF-40), respectively. Two screw types were manufactured via milling and contained 20% TiO2 powder (TiO2-20) and >50% parallel orientated, continuous carbon fibers (cCF-50). A conventional abutments screw of Ti6Al4V (Ti; CAMLOG(®) abutment screw, CAMLOG, Wimsheim, Germany) served as control. The maximum tensile strength was 76.08±5.50MPa for TiO2-20, 152.67±15.83MPa for sCF-15, 157.29±20.11MPa for sCF-40 and 191.69±36.33MPa for cCF-50. The maximum tensile strength of the Ti-screws amounted 1196.29±21.4MPa. The results of the TiO2-20 and the Ti screws were significantly different from the results of the other samples, respectively. For the manufacturing of PEEK abutment screws, PEEK reinforced by >50% continuous carbon fibers would be the material of choice. Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. The value of modified DASH questionnaire for evaluation of elbow function after supracondylar fractures in children

    Directory of Open Access Journals (Sweden)

    Čolović Hristina

    2008-01-01

    Full Text Available Background/Aim. The Disabilities of the Arm, Shoulder and Hand (DASH Outcome Questionnaire represents a region- specific instrument for functional outcome measurement of hand function. The aim of the study was to analyze the correlation between the values of modified DASH questionnaire and change of elbow function after supracondylar fracture (SCF of humerus and to analyze the effects of early rehabilitation. Methods. The study included 35 schoolaged children with flexion of SCF of humerus without lesion of nerves. The patients were divided into two groups: group A in which rehabilitation started up to 14 days after the removal of fixation (20 children, and group B in which rehabilitation started after 15 days and more (15 children. The effects of the applied rehabilitation procedures were analyzed by measuring the range of motion of elbow and using modified DASH questionnaire. Testing was performed during the first examination, on the first day of rehabilitation (retest and after the rehabilitation. Pearson's coefficient of liner correlation was applied. Results. Statistically significant negative correlation of DASH score and extension was verified in all three measurements. The values for the first test and for the final test were highly significant (p < 0.001, as well as negative correlation of DASH score and flexion on the first test and retest (p < 0.01, and at the end of rehabilitation (p < 0.001 in the group B. For all three tests in the group A negative correlation without significant differences for DASH score and flexion was found. Conclusion. A modified DASH questionnaire correlates with objective parameters of final status of elbow after SCF in children and it is applicable to small series of patients. A positive effect of early rehabilitation of children with SCF was found.

  10. Luminescent and scintillation properties of the Ce3+ doped Y3−xLuxAl5O12:Ce single crystalline films

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Gorbenko, V.; Zorenko, T.; Popielarski, P.; Mosińska, L.; Fedorov, A.

    2016-01-01

    The work is related to the investigation of scintillation and luminescent properties of single crystalline films (SCF) of solid solutions of Ce 3+ doped Y 3−x Lu x Al 5 O 12 :Ce garnets with x value in the 0–3 range. We have shown a possibility of realization of high-energy shift of the Ce 3+ ion emission spectrum in these garnets up to 22 nm. We have also found that the light yield of the radioluminescence under α-particle excitation of LuAG:Ce SCF can exceed by 1.3 times the corresponding values for the YAG:Ce SCF counterpart. For investigation of the luminescent properties of Y 3−x Lu x Al 5 O 12 :Ce SCF at different x values the luminescent spectroscopy of these SCFs under excitation by synchrotron radiation in the VUV range was performed. - Highlights: • Single crystalline films of Y 3−x Lu x Al 5 O 12 garnets at x=0–3.0 were grown by LPE method onto YAG substrates. • Lattice constant of Y 3−x Lu x Al 5 O 12 :Ce film and the film/substrate misfit changed linearly with increasing of Lu content in the x=0–3.0 range. • High-energy shift of the Ce 3+ emission up to 22 nm in Y 3−x Lu x Al 5 O 12 film with increasing of Lu content in the x=0–3.0 range. • Light yield of Y 3−x Lu x Al 5 O 12 :Ce film decreases in the x=0–1.8 range and increases in the x=1.8–3.0 range. • Scintillation LY of Lu 3 Al 5 O 12 :Ce film can exceed by 1.3 times the LY for YAG:Ce film counterpart.

  11. [Effects of naloxone on the expression of stem cell factor and C-kit receptor in combined oxygen-glucose deprivation of primary cultured human embryonic neuron in vitro].

    Science.gov (United States)

    Zhu, Bo; Li, Lan-ying; Lü, Guo-yi; Xue, Yu-liang; Ye, Tie-hu

    2010-04-01

    To explore the effects of naloxone on the expression of c-kit receptor (c-kit R) and its ligand stem cell factor (SCF) in human embryo neuronal hypoxic injury. Serum-free cerebral cortical cultures prepared from embryonic human brains were deprived of both oxygen and glucose which would set up an environment more likely with that of in vivo ischemic injury. Neurons in 24-well culture plates were randomly divided into four groups: control group, hypoxia group, naloxone 0.5 microg/ml group and naloxone 10 microg/ml group. MTT assay and biological analysis were performed to study the cell death and the changes of extracellular concentrations of lactate dehydrogenase (LDH) after combined oxygen-glucose deprivation. Neurons in 25 ml culture flasks were also randomly allocated into four groups as previously described. Intracellular total RNA were extracted at different time points: pre-hypoxia, immediately after hypoxia, and 3, 6, 12, and 24 hours after reoxygenation. The changes of SCF/c-kit R mRNA expression in hypoxic neurons treated with different concentrations of naloxone pre and post oxygen-glucose deprivation were determined with RT-PCR. The cell vitality detected by MTT assay decreased significantly in hypoxia group and naloxone 0.5 microg/ml group when compared with control group (Pcontrol group. Extracellular concentration of LDH significantly increased in hypoxia group (Pcontrol group, between naloxone 0.5 microg/ml and hypoxia group, or between naloxone 10 microg/ml and control group (all P>0.05). Immediately after oxygen-glucose deprivation, the expression of SCF/c-kit R mRNA increased significantly (Pcontrol group (Pglucose deprivation. Naloxone 0.5 microg/ml can attenuate cell injuries and regulate the expression of SCF/c-kit R. Naloxone may protect neurons by modulating the expressions of some cytokines.

  12. Therapeutic Effect of Activated Carbon-Induced Constipation Mice with Lactobacillus fermentum Suo on Treatment

    Directory of Open Access Journals (Sweden)

    Huayi Suo

    2014-11-01

    Full Text Available The aim of this study was to investigate the effects of Lactobacillus fermentum Suo (LF-Suo on activated carbon-induced constipation in ICR (Institute of Cancer Research mice. ICR mice were orally administered with lactic acid bacteria for 9 days. Body weight, diet intake, drinking amount, defecation status, gastrointestinal transit and defecation time, and the serum levels of MTL (motilin, Gas (gastrin, ET (endothelin, SS (somatostatin, AChE (acetylcholinesterase, SP (substance P, VIP (vasoactive intestinal peptide were used to evaluate the preventive effects of LF-Suo on constipation. Bisacodyl, a laxative drug, was used as a positive control. The normal, control, 100 mg/kg bisacodyl treatment, LB (Lactobacillus bulgaricus-, LF-Suo (L- and LF-Suo (H-treated mice showed the time to the first black stool defecation at 90, 218, 117, 180, 155 and 137 min, respectively. By the oral administration of LB-, LF-Suo (L, LF-Suo (H or bisacodyl (100 mg/kg, the gastrointestinal transit was reduced to 55.2%, 72.3%, 85.5% and 94.6%, respectively, of the transit in normal mice, respectively. In contrast to the control mice, the serum levels of MTL, Gas, ET, AChE, SP and VIP were significantly increased and the serum levels of SS were reduced in the mice treated with LF-Suo (p < 0.05. By the RT-PCR (reverse transcription–polymerase chain reaction and western blot assays, LF-Suo increased the c-Kit, SCF (stem cell factor, GDNF (glial cell line-derived neurotrophic factor and decreased TRPV1 (transient receptor potential vanilloid 1, NOS (nitric oxide synthase expressions of small intestine tissue in mice. These results demonstrate that lactic acid bacteria has preventive effects on mouse constipation and LF-Suo demonstrated the best functional activity.

  13. Níveis NT-Pro-BNP e resposta ao exercício em pacientes com fluxo lento coronariano NT-Pro-BNP levels and their response to exercise in patients with slow coronary flow

    Directory of Open Access Journals (Sweden)

    Mustafa Yurtdaş

    2012-12-01

    Full Text Available FUNDAMENTO: Os peptídeos natriuréticos são liberados pelo coração em resposta ao estresse da parede. OBJETIVO: As concentrações de NT-Pro-BNP em pacientes com Fluxo Lento Coronariano (FLC foram avaliadas antes e depois do teste de exercício e comparados com os valores dos controles saudáveis. MÉTODOS: A população do estudo foi de 34 pacientes com FLC [22 homens (64,7%, com idade 51,0 ± 6,2 anos], e 34 indivíduos normais com artérias coronarianas normais [21 homens (61,8%, com idade 53,2 ± 6,6 anos]. As taxas de fluxo coronariano dos pacientes e controles foram determinadas pelo escore TIMI Trombólise no Infarto do Miocárdio (Thrombolysis in Myocardial Infarction. As amostras de sangue foram coletadas em repouso e após o teste ergométrico. RESULTADOS: As concentrações basais de NT-Pro-BNP nos pacientes com FLC foram superiores às dos indivíduos-controle (NT-Pro-BNP: 49,7 ± 14,2 pg/mL vs. 25,3 ± 4,6 pg/mL p BACKGROUND: Natriuretic peptides are released by the heart in response to wall stress. OBJECTIVE: The NT-Pro-BNP concentrations in slow coronary flow (SCF patients were assessed before and after the exercise test and compared with the values of healthy controls. METHODS: The study population was 34 patients with SCF [22 males (64.7%, aged 51.0±6.2 years], and 34 normal subjects with normal coronary arteries [21 males (61.8%, aged 53.2±6.6 years]. Coronary flow rates of all patients and control subjects were documented as Thrombolysis in Myocardial Infarction (TIMI frame count. Blood samples were drawn at rest and after the exercise testing. RESULTS: The baseline NT-Pro-BNP concentrations of the SCF patients were higher than those of the control subjects (NT-Pro-BNP: 49.7±14.2 pg/mL vs. 25.3±4.6 pg/mL p<0.0001, respectively, and this difference increased after exercise test between the groups (NT-Pro-BNP: 69.5±18.6 pg/mL vs. 30.9±6.4 pg/mL p<0.0001. In SCF group after exercise, NT-Pro-BNP concentration in 15

  14. Níveis NT-Pro-BNP e resposta ao exercício em pacientes com fluxo lento coronariano NT-Pro-BNP levels and their response to exercise in patients with slow coronary flow

    Directory of Open Access Journals (Sweden)

    Mustafa Yurtdaş

    2012-01-01

    Full Text Available FUNDAMENTO: Os peptídeos natriuréticos são liberados pelo coração em resposta ao estresse da parede. OBJETIVO: As concentrações de NT-Pro-BNP em pacientes com Fluxo Lento Coronariano (FLC foram avaliadas antes e depois do teste de exercício e comparados com os valores dos controles saudáveis. MÉTODOS: A população do estudo foi de 34 pacientes com FLC [22 homens (64,7%, com idade 51,0 ± 6,2 anos], e 34 indivíduos normais com artérias coronarianas normais [21 homens (61,8%, com idade 53,2 ± 6,6 anos]. As taxas de fluxo coronariano dos pacientes e controles foram determinadas pelo escore TIMI Trombólise no Infarto do Miocárdio (Thrombolysis in Myocardial Infarction. As amostras de sangue foram coletadas em repouso e após o teste ergométrico. RESULTADOS: As concentrações basais de NT-Pro-BNP nos pacientes com FLC foram superiores às dos indivíduos-controle (NT-Pro-BNP: 49,7 ± 14,2 pg/mL vs. 25,3 ± 4,6 pg/mL p BACKGROUND: Natriuretic peptides are released by the heart in response to wall stress. OBJECTIVE: The NT-Pro-BNP concentrations in slow coronary flow (SCF patients were assessed before and after the exercise test and compared with the values of healthy controls. METHODS: The study population was 34 patients with SCF [22 males (64.7%, aged 51.0±6.2 years], and 34 normal subjects with normal coronary arteries [21 males (61.8%, aged 53.2±6.6 years]. Coronary flow rates of all patients and control subjects were documented as Thrombolysis in Myocardial Infarction (TIMI frame count. Blood samples were drawn at rest and after the exercise testing. RESULTS: The baseline NT-Pro-BNP concentrations of the SCF patients were higher than those of the control subjects (NT-Pro-BNP: 49.7±14.2 pg/mL vs. 25.3±4.6 pg/mL p<0.0001, respectively, and this difference increased after exercise test between the groups (NT-Pro-BNP: 69.5±18.6 pg/mL vs. 30.9±6.4 pg/mL p<0.0001. In SCF group after exercise, NT-Pro-BNP concentration in 15

  15. GAS PHASE STRUCTURE AND STABILITY OF COMPLEX FORMED BY H2O, NH3, H2S AND THEIR METHYL DERIVATIVES WITH THE CATION CO2+

    Directory of Open Access Journals (Sweden)

    Cahyorini Kusumawardani

    2010-06-01

    Full Text Available Ab initio molecular orbital calculations at the Hartree-Fock-Self Consistent Field (HF-SCF have been performed in order to determine the structure and gas phase energies of complex formed by the Lewis bases of H2O, NH3, H2S and their methyl derivatives with the cation Co2+. The relative basicities of the base studied depend on both the substituent. The gas-phase interaction energies computed by the SCF method including electron correlation Møller-Plesset 2 (MP2 dan Configuration Iteration (CI were comparable in accuracy. The binding energies computed by these two methods reach the targeted chemical accuracy.   Keywords: ab initio calculation, cobalt complex, structure stability

  16. Luminescence of Bi3+ ions in Y3Al5O12:Bi single crystalline films

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Gorbenko, V.; Voznyak, T.; Vistovsky, V.; Nedilko, S.; Nikl, M.

    2007-01-01

    The absorption and cathodoluminescence spectra of single crystalline films (SCF) of Y 3 Al 5 O 12 :Bi garnet depending on Bi concentration were analyzed. For consideration of the nature of the UV and visible Bi-related emission bands the time-resolved luminescence of Bi 3+ (ns 2 ) ions in YAG:Bi SCF was studied at 10 K under excitation by synchrotron radiation. The difference in the excitation spectra and emission decay of the UV and visible bands has been explained via radiative relaxation from the 3 P 1,0 excited states to the 1 S 0 ground state of the isolated and pair/clustered Bi 3+ emission centers in the garnet lattice, respectively

  17. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  18. The human ubiquitin-conjugating enzyme Cdc34 controls cellular proliferation through regulation of p27Kip1 protein levels

    International Nuclear Information System (INIS)

    Butz, Nicole; Ruetz, Stephan; Natt, Francois; Hall, Jonathan; Weiler, Jan; Mestan, Juergen; Ducarre, Monique; Grossenbacher, Rita; Hauser, Patrick; Kempf, Dominique; Hofmann, Francesco

    2005-01-01

    Ubiquitin-mediated degradation of the cyclin-dependent kinase inhibitor p27 Kip1 was shown to be required for the activation of key cyclin-dependent kinases, thereby triggering the onset of DNA replication and cell cycle progression. Although the SCF Skp2 ubiquitin ligase has been reported to mediate p27 Kip1 degradation, the nature of the human ubiquitin-conjugating enzyme involved in this process has not yet been determined at the cellular level. Here, we show that antisense oligonucleotides targeting the human ubiquitin-conjugating enzyme Cdc34 downregulate its expression, inhibit the degradation of p27 Kip1 , and prevent cellular proliferation. Elevation of p27 Kip1 protein level is found to be the sole requirement for the inhibition of cellular proliferation induced upon downregulation of Cdc34. Indeed, reducing the expression of p27 Kip1 with a specific antisense oligonucleotide is sufficient to reverse the anti-proliferative phenotype elicited by the Cdc34 antisense. Furthermore, downregulation of Cdc34 is found to specifically increase the abundance of the SCF Skp2 ubiquitin ligase substrate p27 Kip1 , but has no concomitant effect on the level of IkBα and β-catenin, which are known substrates of a closely related SCF ligase

  19. Th17 cell-mediated immune responses promote mast cell proliferation by triggering stem cell factor in keratinocytes

    International Nuclear Information System (INIS)

    Cho, Kyung-Ah; Park, Minhwa; Kim, Yu-Hee; Woo, So-Youn

    2017-01-01

    Although mast cells are traditionally thought to function as effector cells in allergic responses, they have increasingly been recognized as important regulators of various immune responses. Mast cells mature locally; thus, tissue-specific influences are important for promoting mast cell accumulation and survival in the skin and the gastrointestinal tract. In this study, we determined the effects of keratinocytes on mast cell accumulation during Th17-mediated skin inflammation. We observed increases in dermal mast cells in imiquimod-induced psoriatic dermatitis in mice accompanied by the expression of epidermal stem cell factor (SCF), a critical mast cell growth factor. Similar to mouse epidermal keratinocytes, SCF was highly expressed in the human HaCaT keratinocyte cell line following stimulation with IL−17. Further, keratinocytes promoted mast cell proliferation following stimulation with IL−17 in vitro. However, the effects of keratinocytes on mast cells were significantly diminished in the presence of anti−CD117 (stem cell factor receptor) blocking antibodies. Taken together, our results revealed that the Th17-mediated inflammatory environment promotes mast cell accumulation through keratinocyte-derived SCF. - Highlights: • Psoriasis-like skin inflammation increase dermal mast cells. • Keratinocyte produce stem cell factor in psoriasis-like skin inflammation. • Keratinocyte promote mast cell proliferation by stem cell factor dependent manner

  20. Fault geometry and fluid-rock reaction: Combined controls on mineralization in the Xinli gold deposit, Jiaodong Peninsula, China

    Science.gov (United States)

    Yang, Lin; Zhao, Rui; Wang, Qingfei; Liu, Xuefei; Carranza, Emmanuel John M.

    2018-06-01

    The structures and fluid-rock reaction in the Xinli gold deposit, Jiaodong Peninsula, were investigated to further understand their combined controls on the development of permeability associated with ore-forming fluid migration. Orebodies in this deposit are hosted by the moderately SE-to S-dipping Sanshandao-Cangshang fault (SCF). Variations in both dip direction and dip angle along the SCF plane produced fault bends, which controlled the fluid accumulation and ore-shoot formation. Gold mineralizations occurred in early gold-quartz-pyrite and late gold-quartz-polymetallic sulphide stages following pervasive sericitization and silicification alterations. Theoretical calculation indicates that sericitization caused 8-57% volume decrease resulting in the development/enlargement of voids, further increase of grain-scale permeability, and resultant precipitation of the early gold-quartz-pyrite pods, which destroyed permeability. The rock softening produced by alterations promoted activities of SCF secondary faults and formation of new fractures, which rebuilt the permeability and controlled the late gold-quartz-polymetallic sulfide veins. Quantitative studies on permeability distributions show that the southwestern and northeastern bend areas with similar alteration and mineralization have persistent and anti-persistent permeability networks, respectively. These were likely caused by different processes of rebuilding permeability due to different stress states resulting from changes in fault geometry.

  1. EVALUACIÓN DE DES, FSC Y SPME/CG-MS PARA LA EXTRACCIÓN Y DETERMINACIÓN DE COMPUESTOS RESPONSABLES DEL AROMA DE CAFÉ TOSTADO DE VILCABAMBA - ECUADOR

    Directory of Open Access Journals (Sweden)

    Jorge G. Figueroa

    2016-07-01

    Full Text Available The aim of this study was to compare the usefulness of three extraction methods: solid-phase microextraction (SPME with four different coating (PDMS, PDMS/DVB, DVB/CAR/PDMS and PA, supercritical fluid extraction with carbon dioxide (SCF and simultaneous distillation and extraction (SDE for isolation of flavor compounds from roasted ground coffee (Coffea arabica L. var. Typica of Vilcabamba (Ecuador. Identification and characterization of volatile compounds were achieved using gas chromatography / mass spectrometry (GC-MS. Analysis of variance and principal components analysis was done. For the SPME method the coating material affect the amount and concentration of compounds extracted, the DVB/CAR/PDMS coating provided the most representative aroma extract (44 compounds were identified. The SCF method allowed extracting a higher amount of compounds and also their identification by GC-MS (72 that SDE (64 and SPME (57, in addition provide higher extractions. The acetic acid, caffeine, furfuryl alcohol, furfural, 5-methylfurfural, butylated hydroxytoluene and maltol were the compounds with higher concentrations found with SPME and SDE, with SCF were found higher concentration to compounds with high molecular weights (> 194 g mol-1. Preferably SPME-DVB/CAR/PDMS method should be used for a characterization of coffee aroma compounds.

  2. Supercritical fluid processing: a new dry technique for photoresist developing

    Science.gov (United States)

    Gallagher-Wetmore, Paula M.; Wallraff, Gregory M.; Allen, Robert D.

    1995-06-01

    Supercritical fluid (SCF) technology is investigated as a dry technique for photoresist developing. Because of their unique combination of gaseous and liquid-like properties, these fluids offer comparative or improved efficiencies over liquid developers and, particularly carbon dioxide, would have tremendous beneficial impact on the environment and on worker safety. Additionally, SCF technology offers the potential for processing advanced resist systems which are currently under investigation as well as those that may have been abandoned due to problems associated with conventional developers. An investigation of various negative and positive photoresist systems is ongoing. Initially, supercritical carbon dioxide (SC CO2) as a developer for polysilane resists was explored because the exposure products, polysiloxanes, are generally soluble in this fluid. These initial studies demonstrated the viability of the SCF technique with both single layer and bilayer systems. Subsequently, the investigation focused on using SC CO2 to produce negative images with polymers that would typically be considered positive resists. Polymers such as styrenes and methacrylates were chemically modified by fluorination and/or copolymerization to render them soluble in SC CO2. Siloxane copolymers and siloxane-modified methacrylates were examined as well. The preliminary findings reported here indicate the feasibility of using SC CO2 for photoresist developing.

  3. A LCAO-LDF study of Brønsted acids chemisorption on ZnO(0001)

    Science.gov (United States)

    Casarin, Maurizio; Maccato, Chiara; Tabacchi, Gloria; Vittadini, Andrea

    1996-05-01

    The local density functional theory coupled to the molecular cluster approach has been used to study the chemisorption of Br∅nsted acids (H 2O, H 2S, HCN, CH 3OH and CH 3SH) on the ZnO(0001) polar surface. Geometrical parameters and vibrational frequencies for selected species molecularly and dissociatively chemisorbed have been computed. The agreement with literature experimental data, when available, has been found to be good. The nature of the interaction between the conjugate base of the examined Br∅nsted acids and the Lewis acid site available on the surface has been elucidated, confirming its leading role in determining the actual relative acidity scale obtained by titration displacement reactions. The strength of this interaction follows the order OH - ≈ CN - > CH 3O - > SH - > CH 3S -.

  4. Phonon spectra of elpasolites Cs{sub 2}NaRF{sub 6} (R=Y,Yb): Ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Chernyshev, Vladimir, E-mail: Vladimir.Chernyshev@urfu.ru; Petrov, Vladislav; Nikiforov, Anatoliy; Zakiryanov, Dmitriy [Ural Federal University, Ekaterinburg (Russian Federation)

    2015-12-07

    The influence of hydrostatic pressure on structure and dynamics of a crystal lattice of elpasolites Cs{sub 2}NaYbF{sub 6} and Cs{sub 2}NaYF{sub 6} (S.G. 225) within ab initio approach is investigated. Frequencies and irreducible representations (irreps) of phonon modes are determined. Elastic constants are calculated. The calculations are carried out within MO LCAO approach using DFT method with hybrid functionalities of B3LYP and PBE0 in CRYSTAL09 periodic code. For the description of rare earth ion the pseudopotential replacing internal orbitals including 4f orbitals was used. External 5s and 5p orbitals defining chemical bond were described by valence basis sets.

  5. First-Principles Studies of Pentaerythritol Tetranitrate (PETN) Single Crystal Unit Cell Volumes and Vibrational Frequencies under Hydrostatic Pressure

    Science.gov (United States)

    Perger, Warren F.; Zhao, Jijun; Winey, J. M.; Gupta, Y. M.

    2006-07-01

    The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used. The pressure-induced shift of the vibrational frequencies is presented.

  6. Organometallic derivatives of furan. LII. Synthesis of carbofunctional furylsilanes and their 1H, 13C, and 29Si NMR spectroscopic and quantum-chemical investigation

    International Nuclear Information System (INIS)

    Lukevits, E.; Erchak, N.P.; Castro, I.; Popelis, Yu.Yu.; Kozyrev, A.K.; Anoshkin, V.I.; Kovalev, I.F.

    1986-01-01

    Under the standard conditions for the synthesis of furan compounds it is possible to obtain the carbofunctional derivatives of silylated furfural with retention of the trimethylsilyl group in the ring. By NMR and CNDO/2 LCAO MO methods and also as a result of the investigation of the chemical characteristics of silylated furfural and its carbofunctional derivatives it was established that the introduction of a trimethylsilyl group at position 5 of the furan ring does not change the reactivity of the carbofunctional substituents at position 2. The electronic effects of the substituents are hardly transmitted through the furan ring at all. The effect of substituents in the carbofunctional furylsilanes on the electronic structure of the ring is additive

  7. Morphing a plasmonic nanodisk into a nanotriangle.

    Science.gov (United States)

    Schmidt, Franz P; Ditlbacher, Harald; Hofer, Ferdinand; Krenn, Joachim R; Hohenester, Ulrich

    2014-08-13

    We morph a silver nanodisk into a nanotriangle by producing a series of nanoparticles with electron beam lithography. Using electron energy loss spectroscopy (EELS), we map out the plasmonic eigenmodes and trace the evolution of edge and film modes during morphing. Our results suggest that disk modes, characterized by angular order, can serve as a suitable basis for other nanoparticle geometries and are subject to resonance energy shifts and splittings, as well as to hybridization upon morphing. Similar to the linear combination of atomic orbitals (LCAO) in quantum chemistry, we introduce a linear combination of plasmonic eigenmodes to describe plasmon modes in different geometries, hereby extending the successful hybridization model of plasmonics.

  8. 4fn-15d centroid shift in lanthanides and relation with anion polarizability, covalency, and cation electronegativity

    International Nuclear Information System (INIS)

    Dorenbos, P.; Andriessen, J.; Eijk, C.W.E. van

    2003-01-01

    Data collected on the centroid shift of the 5d-configuration of Ce 3+ in oxide and fluoride compounds were recently analyzed with a model involving the correlated motion between 5d-electron and ligand electrons. The correlation effects are proportional to the polarizability of the anion ligands and it leads, like covalency, to lowering of the 5d-orbital energies. By means of ab initio Hartree-Fock-LCAO calculations including configuration interaction the contribution from covalency and correlated motion to the centroid shift are determined separately for Ce 3+ in various compounds. It will be shown that in fluoride compounds, covalency provides an insignificant contribution. In oxides, polarizability appears to be of comparable importance as covalency

  9. The toxicity of NaF on BmN cells and a comparative proteomics approach to identify protein expression changes in cells under NaF-stress

    International Nuclear Information System (INIS)

    Chen, Liang; Chen, Huiqing; Yao, Chun; Chang, Cheng; Xia, Hengchuan; Zhang, Chunxia; Zhou, Yang; Yao, Qin; Chen, Keping

    2015-01-01

    Highlights: • On the cellular level, we identified IC 50 of NaF on BmN cell by flow cytometry. • High concentration of NaF gives effect on BmN cell morphology. • Five significantly differential proteins were identified by two-dimensional electrophoresis and mass spectrometry. • ALDH2 and WPH were up-regulated, while CRT and SCF were down-regulated, providing new information for metabolic pathway of fluoride. - Abstract: Fluorides negatively affect the development of organisms and are a threat to human health and environmental safety. In this study, Bombyx mori N cell line (BmN) were used to explore effects of NaF on insect cells. We found that 8 h (hrs) culture with high concentration of NaF (≥1 mM) induced significantly morphological changes. Dose-response curves of 72 h continuously cultured BmN treated with NaF showed that the half inhibitory concentration (IC 50 ) value was 56.60 μM. Treatment of BmN with 100 and 300 μM of NaF induced apoptosis and necrosis. 2-D electrophoresis of whole cell extracted from BmN showed that treatment with 300 μM NaF up-regulated 32 proteins and down-regulated 11 proteins when compared with controls. We identified 5 different proteins by MALDI-TOF MS, and 4 of them were identified for the first time, including 2 up-regulated proteins (mitochondrial aldehyde dehydrogenase ALDH2 and prohibitin protein WPH) and 2 down-regulated proteins (calreticulin precursor CRT and DNA supercoiling factor SCF). These observations were further confirmed by fluorescence quantitative PCR. Together, our data suggest that these target proteins could be regarded as targets influenced by NaF and also provide clues for studies on the response metabolism pathway under NaF stress

  10. The toxicity of NaF on BmN cells and a comparative proteomics approach to identify protein expression changes in cells under NaF-stress

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Liang; Chen, Huiqing [Institute of Life Sciences, Jiangsu University, Zhenjiang, Jiangsu 212013 (China); Yao, Chun [Department of Stomatology, Zhenjiang First People’s Hospital, Zhenjiang, Jiangsu 212013 (China); Chang, Cheng; Xia, Hengchuan; Zhang, Chunxia; Zhou, Yang; Yao, Qin [Institute of Life Sciences, Jiangsu University, Zhenjiang, Jiangsu 212013 (China); Chen, Keping, E-mail: kpchen@ujs.edu.cn [Institute of Life Sciences, Jiangsu University, Zhenjiang, Jiangsu 212013 (China)

    2015-04-09

    Highlights: • On the cellular level, we identified IC{sub 50} of NaF on BmN cell by flow cytometry. • High concentration of NaF gives effect on BmN cell morphology. • Five significantly differential proteins were identified by two-dimensional electrophoresis and mass spectrometry. • ALDH2 and WPH were up-regulated, while CRT and SCF were down-regulated, providing new information for metabolic pathway of fluoride. - Abstract: Fluorides negatively affect the development of organisms and are a threat to human health and environmental safety. In this study, Bombyx mori N cell line (BmN) were used to explore effects of NaF on insect cells. We found that 8 h (hrs) culture with high concentration of NaF (≥1 mM) induced significantly morphological changes. Dose-response curves of 72 h continuously cultured BmN treated with NaF showed that the half inhibitory concentration (IC{sub 50}) value was 56.60 μM. Treatment of BmN with 100 and 300 μM of NaF induced apoptosis and necrosis. 2-D electrophoresis of whole cell extracted from BmN showed that treatment with 300 μM NaF up-regulated 32 proteins and down-regulated 11 proteins when compared with controls. We identified 5 different proteins by MALDI-TOF MS, and 4 of them were identified for the first time, including 2 up-regulated proteins (mitochondrial aldehyde dehydrogenase ALDH2 and prohibitin protein WPH) and 2 down-regulated proteins (calreticulin precursor CRT and DNA supercoiling factor SCF). These observations were further confirmed by fluorescence quantitative PCR. Together, our data suggest that these target proteins could be regarded as targets influenced by NaF and also provide clues for studies on the response metabolism pathway under NaF stress.

  11. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  12. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  13. Ochratoxin A: Previous risk assessments and issues arising

    DEFF Research Database (Denmark)

    Walker, R.; Larsen, John Christian

    2005-01-01

    and mammalian cells, but produced DNA damage and chromosomal aberrations in mammalian cells in vitro, and in mice in vivo. DNA adducts found in the kidneys of mice and rats dosed with OTA, did not contain fragments of OTA. OTA in food has been evaluated by the Joint FAO/WHO Expert Committee on Food Additives...... (JECFA), and by the EC Scientific Committee on Food (SCF). JECFA established a provisional tolerable weekly intake (PTWI) of 100 ng/kg bw based on the LOEL for renal effects in pigs. Conversely, SCF recommended reducing exposure to OTA as much as possible, e.g. below 5 ng/kg bw per day. Both committees...... recommended further studies to clarify the mechanism by which OTA induces nephrotoxicity and carcinogenicity....

  14. Quantification of Epstein-Barr virus DNA load, interleukin-6, interleukin-10, transforming growth factor-β1 and stem cell factor in plasma of patients with nasopharyngeal carcinoma

    International Nuclear Information System (INIS)

    Tan, Eng-lai; Selvaratnam, G; Kananathan, R; Sam, Choon-kook

    2006-01-01

    Nasopharyngeal carcinoma (NPC) is a common epithelial neoplasm among the Chinese populations in Southern China and South East Asia. Epstein-Barr virus (EBV) is known to be an important etiologic agent of NPC and the viral gene products are frequently detected in NPC tissues along with elevated antibody titres to the viral proteins (VCA and EA) in a majority of patients. Elevated plasma EBV DNA load is regarded as an important marker for the presence of the disease and for the monitoring of disease progression. However, other serum/plasma parameters such as the levels of certain interleukins and growth factors have also been implicated in NPC. The objectives of the present study are, 1) to investigate the correlations between plasma EBV DNA load and the levels of interleukin (IL)-6, IL-10, TGF-β1 and SCF (steel factor) and 2) to relate these parameters to the stages of NPC and the effect of treatment. A total of 78 untreated NPC patients were enrolled in this study. Of these, 51 were followed-up after treatment. The remaining patients had irregular or were lost to follow-up. Plasma EBV DNA was quantified using real-time quantitative PCR. The levels of plasma interleukins and growth factors were quantified using ELISA. A significant decrease in EBV DNA load was detected in plasma of untreated NPC patients (1669 ± 637 copies/mL; n = 51) following treatment (57 ± 37 copies/mL, p < 0.05); n = 51). Plasma EBV DNA load was shown to be a good prognosticator for disease progression and clinical outcome in five of the follow-up patients. A significant difference in IL-6 levels was noted between the untreated patients (164 ± 37 pg/mL; n = 51) and following treatment (58 ± 16 pg/mL, p < 0.05; n = 51). Positive correlations between EBV DNA load and IL-10 (r(49) = 0.535, p < 0.01), between IL6 and IL-10 (r(49) = 0.474, p < 0.01) and between TGF and SCF (r(49) = 0.464, p < 0.01) were observed in patients following treatment. None of the parameters tested including Ig

  15. CNDO/SCF molecular orbital structural studies and charge transfer ...

    African Journals Online (AJOL)

    dimethoxy- diquinone (DQ) has been discussed and compared with some related compounds. The electron transfer between DQ and uracil was studied in ethanol as an interaction medium. The ionization potentials and the electron affinities of the ...

  16. NOAA JPSS Visible Infrared Imaging Radiometer Suite (VIIRS) Snow Cover/Depth (SCD) Snow Fraction Environmental Data Record (EDR) from IDPS

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — This dataset contains a high quality operational Environmental Data Record (EDR) of Snow Cover/Depth Fraction (SCF) from the Visible Infrared Imaging Radiometer...

  17. Climate-Agriculture-Modeling and Decision Tool for Disease (CAMDT-Disease) for seasonal climate forecast-based crop disease risk management in agriculture

    Science.gov (United States)

    Kim, K. H.; Lee, S.; Han, E.; Ines, A. V. M.

    2017-12-01

    Climate-Agriculture-Modeling and Decision Tool (CAMDT) is a decision support system (DSS) tool that aims to facilitate translations of probabilistic seasonal climate forecasts (SCF) to crop responses such as yield and water stress. Since CAMDT is a software framework connecting different models and algorithms with SCF information, it can be easily customized for different types of agriculture models. In this study, we replaced the DSSAT-CSM-Rice model originally incorporated in CAMDT with a generic epidemiological model, EPIRICE, to generate a seasonal pest outlook. The resulting CAMDT-Disease generates potential risks for selected fungal, viral, and bacterial diseases of rice over the next months by translating SCFs into agriculturally-relevant risk information. The integrated modeling procedure of CAMDT-Disease first disaggregates a given SCF using temporal downscaling methods (predictWTD or FResampler1), runs EPIRICE with the downscaled weather inputs, and finally visualizes the EPIRICE outputs as disease risk compared to that of the previous year and the 30-year-climatological average. In addition, the easy-to-use graphical user interface adopted from CAMDT allows users to simulate "what-if" scenarios of disease risks over different planting dates with given SCFs. Our future work includes the simulation of the effect of crop disease on yields through the disease simulation models with the DSSAT-CSM-Rice model, as disease remains one of the most critical yield-reducing factors in the field.

  18. Growth by the μ-PD Method and Visible Laser Operation of a Single-Crystal Fiber of Pr3+:KY3F10

    Directory of Open Access Journals (Sweden)

    Jun Shu

    2017-07-01

    Full Text Available We report on the first growth, spectroscopy, and visible laser operation of a single-crystal fiber (SCF of KY3F10 (KYF grown by the micro-pulling-down (μ-PD method, doped with Pr3+ ions. This material has a cubic lattice, which makes it appealing for use in the industry. However, KYF crystals are considered difficult to grow with high optical quality, even with well-established methods. Nevertheless, we grew a 50-mm-long SCF of Pr:KYF, which was transparent in its inner part. We studied the spectroscopic features of it in comparison with existing literature and with samples of the same crystal grown by the Czochralski method, and we did not notice any large differences. These characterizations confirmed that is indeed possible to grow high-quality crystals of Pr:KYF by the μ-PD method. Unfortunately, the crystal proved to be more brittle than typical KYF and especially difficult to polish, leading to rough and irregular facets, as evidenced by transmission measurements. Despite these issues, we obtained continuous-wave laser operation in the orange, red, and deep red regions, using a sample carved from the SCF as active medium and an InGaN-based laser diode as pump source, though with lower performances than in existing reports on this crystal.

  19. Luminescent and scintillation properties of Sc3+and La3+doped Y2SiO5 powders and single crystalline films

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Gorbenko, V.; Zorenko, T.; Voznyak, T.; Voloshynovskii, A.; Vistovskiy, V.; Paprocki, K.; Mosińska, L.; Bilski, P.; Twardak, A.; Fedorov, A.; Nikl, M.; Mares, J.A.

    2016-01-01

    The paper is dedicated to the investigation of the luminescence of Sc 3+ and La 3+ isoelectronic impurities in Y 2 SiO 5 (YSO) single crystalline films (SCF), grown by the liquid phase epitaxy (LPE) method, and in the powder analogs of these compounds prepared using the ceramic technology. The Sc 3+ and La 3+ dopants replacing the Y 3+ cations in Y1and Y2 positions of YSO host introduce the strong complex emission bands in the UV range peaked at 330 and 345 nm, respectively. The Sc 3+ and La 3+ dopant in YSO matrix yields also the strong TSL peaks at 400 and 405 K related to the ScY and ScLa centers formation, respectively. The luminescence and scintillation properties of YSO SCFs doped with Sc 3+ and La 3+ ions and co-doped with Ce 3+ ions on the trace impurity level have been also studied in our work. We have found that the light yield (LY) of these YSO:Sc and YSO:La SCFs can reach 50–65% of LY in reference YSO:Ce SCF due to strong quenching influence of Pb 2+ ions. Finally, the potential of Sc 3+ and La 3+ doped SCF of orthosilicates for creation of heavy scintillation screens, emitting in the UV range, is discussed.

  20. Body Mass Index Is Associated with Increased Creatinine Clearance by a Mechanism Independent of Body Fat Distribution

    Science.gov (United States)

    Gerchman, Fernando; Tong, Jenny; Utzschneider, Kristina M.; Zraika, Sakeneh; Udayasankar, Jayalakshmi; McNeely, Marguerite J.; Carr, Darcy B.; Leonetti, Donna L.; Young, Bessie A.; de Boer, Ian H.; Boyko, Edward J.; Fujimoto, Wilfred Y.; Kahn, Steven E.

    2009-01-01

    Context: Although obesity has been, in general, associated with glomerular hyperfiltration, visceral adiposity has been suggested to be associated with reduced glomerular filtration. Objective: The aim of the study was to evaluate the differential effects of obesity and body fat distribution on glomerular filtration. Design and Setting: We conducted a cross-sectional study of the Japanese-American community in Seattle, Washington. Participants: We studied a representative sample of second-generation Japanese-American men and women with normal glucose tolerance (n = 124) and impaired glucose metabolism (impaired fasting glucose and/or impaired glucose tolerance) (n = 144) residing in King County, Washington. Main Outcome Measures: Glomerular filtration rate was estimated by 24-h urinary creatinine clearance, body size by body mass index (BMI), and intra-abdominal fat (IAF), sc fat (SCF), and lean thigh areas by CT scan. Results: Creatinine clearance was positively correlated with BMI (r = 0.429; P creatinine clearance and BMI remained significant after adjustments for IAF, SCF areas, and fasting insulin levels (r = 0.337; P creatinine clearance after adjusting for BMI. Creatinine clearance increased with increasing BMI after adjusting for fasting insulin, fasting glucose, IAF and SCF areas in subjects with normal glucose tolerance (r = 0.432; P metabolism (r = 0.471; P creatinine clearance in nondiabetic subjects. Lean body mass, rather than adiposity, may explain this association. PMID:19584179

  1. Damage-induced BRCA1 phosphorylation by Chk2 contributes to the timing of end resection.

    Science.gov (United States)

    Parameswaran, Balaji; Chiang, Huai-Chin; Lu, Yunzhe; Coates, Julia; Deng, Chu-Xia; Baer, Richard; Lin, Hui-Kuan; Li, Rong; Paull, Tanya T; Hu, Yanfen

    2015-01-01

    The BRCA1 tumor suppressor plays an important role in homologous recombination (HR)-mediated DNA double-strand-break (DSB) repair. BRCA1 is phosphorylated by Chk2 kinase upon γ-irradiation, but the role of Chk2 phosphorylation is not understood. Here, we report that abrogation of Chk2 phosphorylation on BRCA1 delays end resection and the dispersion of BRCA1 from DSBs but does not affect the assembly of Mre11/Rad50/NBS1 (MRN) and CtIP at DSBs. Moreover, we show that BRCA1 is ubiquitinated by SCF(Skp2) and that abrogation of Chk2 phosphorylation impairs its ubiquitination. Our study suggests that BRCA1 is more than a scaffold protein to assemble HR repair proteins at DSBs, but that Chk2 phosphorylation of BRCA1 also serves as a built-in clock for HR repair of DSBs. BRCA1 is known to inhibit Mre11 nuclease activity. SCF(Skp2) activity appears at late G1 and peaks at S/G2, and is known to ubiquitinate phosphodegron motifs. The removal of BRCA1 from DSBs by SCF(Skp2)-mediated degradation terminates BRCA1-mediated inhibition of Mre11 nuclease activity, allowing for end resection and restricting the initiation of HR to the S/G2 phases of the cell cycle.

  2. Roles of PU.1 in monocyte- and mast cell-specific gene regulation: PU.1 transactivates CIITA pIV in cooperation with IFN-gamma.

    Science.gov (United States)

    Ito, Tomonobu; Nishiyama, Chiharu; Nakano, Nobuhiro; Nishiyama, Makoto; Usui, Yoshihiko; Takeda, Kazuyoshi; Kanada, Shunsuke; Fukuyama, Kanako; Akiba, Hisaya; Tokura, Tomoko; Hara, Mutsuko; Tsuboi, Ryoji; Ogawa, Hideoki; Okumura, Ko

    2009-07-01

    Over-expression of PU.1, a myeloid- and lymphoid-specific transcription factor belonging to the Ets family, induces monocyte-specific gene expression in mast cells. However, the effects of PU.1 on each target gene and the involvement of cytokine signaling in PU.1-mediated gene expression are largely unknown. In the present study, PU.1 was over-expressed in two different types of bone marrow-derived cultured mast cells (BMMCs): BMMCs cultured with IL-3 plus stem cell factor (SCF) and BMMCs cultured with pokeweed mitogen-stimulated spleen-conditioned medium (PWM-SCM). PU.1 over-expression induced expression of MHC class II, CD11b, CD11c and F4/80 on PWM-SCM-cultured BMMCs, whereas IL-3/SCF-cultured BMMCs expressed CD11b and F4/80, but not MHC class II or CD11c. When IFN-gamma was added to the IL-3/SCF-based medium, PU.1 transfectant acquired MHC class II expression, which was abolished by antibody neutralization or in Ifngr(-/-) BMMCs, through the induction of expression of the MHC class II transactivator, CIITA. Real-time PCR detected CIITA mRNA driven by the fourth promoter, pIV, and chromatin immunoprecipitation indicated direct binding of PU.1 to pIV in PU.1-over-expressing BMMCs. PU.1-over-expressing cells showed a marked increase in IL-6 production in response to LPS stimulation in both IL-3/SCF and PWM-SCM cultures. These results suggest that PU.1 overproduction alone is sufficient for both expression of CD11b and F4/80 and for amplification of LPS-induced IL-6 production. However, IFN-gamma stimulation is essential for PU.1-mediated transactivation of CIITA pIV. Reduced expression of mast cell-related molecules and transcription factors GATA-1/2 and up-regulation of C/EBPalpha in PU.1 transfectants indicate that enforced PU.1 suppresses mast cell-specific gene expression through these transcription factors.

  3. Cullin1-P is an Essential Component of Non-Self Recognition System in Self-Incompatibility in Petunia.

    Science.gov (United States)

    Kubo, Ken-Ichi; Tsukahara, Mai; Fujii, Sota; Murase, Kohji; Wada, Yuko; Entani, Tetsuyuki; Iwano, Megumi; Takayama, Seiji

    2016-11-01

    Self-incompatibility (SI) in flowering plants is a genetic reproductive barrier to distinguish self- and non-self pollen to promote outbreeding. In Solanaceae, self-pollen is rejected by the ribonucleases expressed in the styles (S-RNases), via its cytotoxic function. On the other side, the male-determinant is the S-locus F-box proteins (SLFs) expressed in pollen. Multiple SLFs collaboratively detoxify non-self S-RNases, therefore, non-self recognition is the mode of self-/non-self discrimination in Solanaceae. It is considered that SLFs function as a substrate-recognition module of the Skp1-Cullin1-F-box (SCF) complex that inactivates non-self S-RNases via their polyubiquitination, which leads to degradation by 26S proteasome. In fact, PhSSK1 (Petunia hybrida SLF-interacting Skp1-like1) was identified as a specific component of SCF SLF and was shown to be essential for detoxification of S-RNase in Petunia However, different molecules are proposed as the candidate Cullin1, another component of SCF SLF , and there is as yet no definite conclusion. Here, we identified five Cullin1s from the expressed sequence tags (ESTs) derived from the male reproductive organ in Petunia Among them, only PhCUL1-P was co-immunoprecipitated with S 7 -SLF2. In vitro protein-binding assay suggested that PhSSK1 specifically forms a complex with PhCUL1-P in an SLF-dependent manner. Knockdown of PhCUL1-P suppressed fertility of transgenic pollen in cross-compatible pollination in the functional S-RNase-dependent manner. These results suggested that SCF SLF selectively uses PhCUL1-P. Phylogeny of Cullin1s indicates that CUL1-P is recruited into the SI machinery during the evolution of Solanaceae, suggesting that the SI components have evolved differently among species in Solanaceae and Rosaceae, despite both families sharing the S-RNase-based SI. © The Author 2016. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For

  4. Prime Contract Awards by State or Country, Place and Contractor. Part 13 (New London, Ohio - Westerly, Rhode Island), FY1991

    Science.gov (United States)

    1991-01-01

    C .4uO > NMX jInI n-4 r- -4 >0a0 0a 0 X 11 M -4 it 000C000 00 000C>-4 0. on n0000 - -1 4D to "c0200 00O c > : Q 10 1(0 -4 I1 r- -q a)on Coo -4 r𔃼m00...o004 inn = In0 N -a 1 a (-4 gao LCao Wo LA4 0*v 0 Z2o0o000 ix N N. " 0 I (a0-4 N t I0) C.0C -JOC) Woo 4 -444 q0 0 1- Nr EU a (04 N aJO WOO 0.4 woo

  5. First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

    Science.gov (United States)

    Perger, Warren; Zhao, Jijun

    2005-07-01

    The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

  6. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

    International Nuclear Information System (INIS)

    Franca, Fernando

    1995-01-01

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)

  7. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

    Energy Technology Data Exchange (ETDEWEB)

    Franca, Fernando

    1995-12-31

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

  8. Reference: 83 [Arabidopsis Phenome Database[Archive

    Lifescience Database Archive (English)

    Full Text Available ene cause hypersensitivity to exogenous ethylene and its precursor 1-aminocyclopr...ed EIN3 levels, even in the absence of exogenous ethylene. Collectively, our results show that the SCF(EBF1/

  9. Nickel-catalyzed synthesis of aryl trifluoromethyl sulfides at room temperature.

    Science.gov (United States)

    Zhang, Cheng-Pan; Vicic, David A

    2012-01-11

    Inexpensive nickel-bipyridine complexes were found to be active for the trifluoromethylthiolation of aryl iodides and aryl bromides at room temperature using the convenient [NMe(4)][SCF(3)] reagent. © 2011 American Chemical Society

  10. Baseline estimate of the retained gas volume in Tank 241-C-106

    International Nuclear Information System (INIS)

    Stewart, C.W.; Chen, G.

    1998-06-01

    This report presents the results of a study of the retained gas volume in Hanford Tank 241-C-106 (C-106) using the barometric pressure effect method. This estimate is required to establish the baseline conditions for sluicing the waste from C-106 into AY-102, scheduled to begin in the fall of 1998. The barometric pressure effect model is described, and the data reduction and detrending techniques are detailed. Based on the response of the waste level to the larger barometric pressure swings that occurred between October 27, 1997, and March 4, 1998, the best estimate and conservative (99% confidence) retained gas volumes in C-106 are 24 scm (840 scf) and 50 scm (1,770 scf), respectively. This is equivalent to average void fractions of 0.025 and 0.053, respectively

  11. Fluctuation diamagnetism in two-band superconductors

    Science.gov (United States)

    Adachi, Kyosuke; Ikeda, Ryusuke

    2016-04-01

    Anomalously large fluctuation diamagnetism around the superconducting critical temperature has been recently observed in iron selenide (FeSe) [Kasahara et al. (unpublished)]. This indicates that superconducting fluctuations (SCFs) play a more significant role in FeSe, which supposedly has a two-band structure, than in the familiar single-band superconductors. Motivated by the data on FeSe, SCF-induced diamagnetism is examined in a two-band system, on the basis of a phenomenological approach with a Ginzburg-Landau functional. The obtained results indicate that the SCF-induced diamagnetism may be more enhanced than that in a single-band system due to the existence of two distinct fluctuation modes. Such enhancement of diamagnetism unique to a two-band system seems consistent with the large diamagnetism observed in FeSe, though still far from a quantitative agreement.

  12. Implementation by Sortition in Nonexclusive Information Economies

    DEFF Research Database (Denmark)

    Saran, Rene; Tumennasan, Norovsambuu

    public facilities in neighborhoods, electing candidates from multiple districts etc. Instead of the standard communication protocol of direct democracy whereby the planner consults all individuals, we analyze sortition schemes whereby the planner consults only a subset of the individuals, called senators......, who are selected via some kleroterion (i.e., a lottery machine) p. In general environments, under mild "economic" assumptions on preferences, we show that every social choice function (SCF) that is implementable by direct democracy is also p-implementable if p always selects two or more individuals...... from each group and the selection process does not partition any group into "disconnected" subgroups (in the sense that individuals belonging to different subgroups are never selected together). In quasilinear environments satisfying a generic condition on individuals' beliefs, every SCF can...

  13. Theoretical study of the mechanism of proton transfer in tautomeric ...

    Indian Academy of Sciences (India)

    Semiempirical SCF-MO studies of tautomerism in alloxan preclude the ... However, in aqueous solution, the activation barrier reduces appreciably, not ... which stabilize the transition state to a greater extent due to its higher dipole moment.

  14. Sequence Classification: 892485 [

    Lifescience Database Archive (English)

    Full Text Available d ensuring genomic integrity; multisite phosphorylation by Cdc28-Cln kinase targets Sic1p for SCF(CDC4)-dependent turnover; Sic1p || http://www.ncbi.nlm.nih.gov/protein/6323108 ...

  15. Total Glucosides of Paeony Promote Intestinal Motility in Slow Transit Constipation Rats through Amelioration of Interstitial Cells of Cajal.

    Directory of Open Access Journals (Sweden)

    Feiye Zhu

    Full Text Available Using an atropine-diphenoxylate-induced slow transit constipation (STC model, this study explored the effects of the total glucosides of paeony (TGP in the treatment of STC and the possible mechanisms.A prospective experimental animal study.The constipation model was set up in rats with an oral gavage of atropine-diphenoxylate and then treated with the TGP. The volume and moisture content of the faeces were observed and the intestinal kinetic power was evaluated. Meanwhile, the colorimetric method and enzyme linked immunosorbent assay (ELISA were employed to determine the changes of nitric oxide (NO, nitric oxide synthase (NOS, vasoative intestinal peptide (VIP and the P substance (SP in the serum, respectively. The protein expressions of c-kit and stem cell factor (SCF were assessed by immunohistochemical analysis and western blot, respectively, and the mRNA level of c-kit was measured by a reverse transcription polymerase chain reaction (RT-PCR.The TGP attenuated STC responses in terms of an increase in the fecal volume and moisture content, an enhancement of intestinal transit rate and the reduction of NO, NOS and VIP in the serum. In addition, the c-kit, a labeling of interstitial cells of Cajal (ICC increased at both protein and mRNA levels. SCF, which serves as a ligand of c-kit also increased at protein level.The analysis of our data indicated that the TGP could obviously attenuate STC through improving the function of ICC and blocking the inhibitory neurotransmitters such as NO, NOS and VIP.

  16. Total Glucosides of Paeony Promote Intestinal Motility in Slow Transit Constipation Rats through Amelioration of Interstitial Cells of Cajal

    Science.gov (United States)

    Zhu, Feiye; Xu, Shan; Zhang, Yongsheng; Chen, Fangming; Ji, Jinjun; Xie, Guanqun

    2016-01-01

    Objectives Using an atropine-diphenoxylate-induced slow transit constipation (STC) model, this study explored the effects of the total glucosides of paeony (TGP) in the treatment of STC and the possible mechanisms. Study Design A prospective experimental animal study. Methods The constipation model was set up in rats with an oral gavage of atropine-diphenoxylate and then treated with the TGP. The volume and moisture content of the faeces were observed and the intestinal kinetic power was evaluated. Meanwhile, the colorimetric method and enzyme linked immunosorbent assay (ELISA) were employed to determine the changes of nitric oxide (NO), nitric oxide synthase (NOS), vasoative intestinal peptide (VIP) and the P substance (SP) in the serum, respectively. The protein expressions of c-kit and stem cell factor (SCF) were assessed by immunohistochemical analysis and western blot, respectively, and the mRNA level of c-kit was measured by a reverse transcription polymerase chain reaction (RT-PCR). Results The TGP attenuated STC responses in terms of an increase in the fecal volume and moisture content, an enhancement of intestinal transit rate and the reduction of NO, NOS and VIP in the serum. In addition, the c-kit, a labeling of interstitial cells of Cajal (ICC) increased at both protein and mRNA levels. SCF, which serves as a ligand of c-kit also increased at protein level. Conclusion The analysis of our data indicated that the TGP could obviously attenuate STC through improving the function of ICC and blocking the inhibitory neurotransmitters such as NO, NOS and VIP. PMID:27478893

  17. A comparative study of independent particle model based ...

    Indian Academy of Sciences (India)

    vides most accurate results in the thermal averages followed by t-SCF and the ... Self-consistent field theory; partition function; density matrix. ... Such limitation of VCI provides motivations ..... Substitution of this expansion in Eq. (30) generates.

  18. C-KIT AND Stem Cell Factor Expression in Breast Cancer

    National Research Council Canada - National Science Library

    Hines, Susan

    1998-01-01

    ...) is seen frequently in breast cancer. The MCF7 cell line (which only expresses SCF) transfected with a c-kit expression vector, shows enhanced growth in serum/free medium supplemented with EGF or lGF1...

  19. Numerical comparison of atomic binding energies calculated by Thomas-Fermi like formulas

    International Nuclear Information System (INIS)

    Donnamaria, M.C.; Castro, E.A.; Fernandez, F.M.

    1985-01-01

    We apply in an exhaustive way formulas of Thomas-Fermi nature to determine atomic ground state energies. Results are compared with Hartree-Fock SCF data and the different methods are analysed in a comparative fashion. (authors)

  20. Electronic structure of homoleptic transition metal hydrides: TiH4, VH4, CrH4, MnH4, FeH4, CoH4, and NiH4

    International Nuclear Information System (INIS)

    Hood, D.M.; Pitzer, R.M.; Schaefer III, H.F.

    1979-01-01

    Ab initio molecular electronic structure theory has been applied to the family of transition metal tetrahydrides TiH 4 through NiH 4 . For the TiH 4 molecule a wide range of contracted Gaussian basis sets has been tested at the self-consistent-field (SCF) level of theory. The largest basis, labeled M(14s 11p 6d/10s 8p 3d), H(5s 1p/3s 1p), was used for all members of the series and should yield wave functions approaching true Hartree-Fock quality. Predicted SCF dissociation energies (relative to M+4H) and M--H bond distances are TiH 4 132 kcal, 1.70 A; VH 4 86 kcal, 1.64 A; CrH 4 65 kcal, 1.59 A; MnH 4 -- 36 kcal, 1.58 A; FeH 4 0 kcal, 1.58 A; CoH 4 27 kcal, 1.61 A; and NiH 4 18 kcal, 1.75 A. It should be noted immediately that each of these SCF dissociation energies will be increased by electron correlation effects by perhaps as much as 90 kcal. For all of these molecules except TiH 4 excited states have also been studied. One of the most interesting trends seen for these excited states is the shortening of the M--H bond as electrons are transferred from the antibonding 4t 2 orbital to the nonbonding 1e orbitals

  1. Photovoltaic dependence of photorefractive grating on the externally applied dc electric field

    Science.gov (United States)

    Maurya, M. K.; Yadav, R. A.

    2013-04-01

    Photovoltaic dependence of photorefractive grating (i.e., space-charge field and phase-shift of the index grating) on the externally applied dc electric field in photovoltaic-photorefractive materials has been investigated. The influence of photovoltaic field (EPhN), diffusion field and carrier concentration ratio r (donor/acceptor impurity concentration ratio) on the space-charge field (SCF) and phase-shift of the index grating in the presence and absence of the externally applied dc electric field have also been studied in details. Our results show that, for a given value of EPhN and r, the magnitude of the SCF and phase-shift of the index grating can be enhanced significantly by employing the lower dc electric field (EONphotovoltaic-photorefractive crystal and higher value of diffusion field (EDN>40). Such an enhancement in the magnitude of the SCF and phase-shift of the index grating are responsible for the strongest beam coupling in photovoltaic-photorefractive materials. This sufficiently strong beam coupling increases the two-beam coupling gain that may be exceed the absorption and reflection losses of the photovoltaic-photorefractive sample, and optical amplification can occur. The higher value of optical amplification in photovoltaic-photorefractive sample is required for the every applications of photorefractive effect so that technology based on the photorefractive effect such as holographic storage devices, optical information processing, acousto-optic tunable filters, gyro-sensors, optical modulators, optical switches, photorefractive-photovoltaic solitons, biomedical applications, and frequency converters could be improved.

  2. Proximate and fatty acid composition of zebra (Equus quagga burchellii) muscle and subcutaneous fat.

    Science.gov (United States)

    Hoffman, Louwrens C; Geldenhuys, Greta; Cawthorn, Donna-Mareè

    2016-08-01

    The meat from African game species is healthy, naturally produced and increasingly popular with consumers. Among these species, zebra (Equus quagga burchellii) are growing in number in South Africa, with the meat from surplus animals holding potential to contribute to food security and economic stability. Despite being consumed locally and globally, little information exists on the composition of zebra meat. This study aimed to determine the proximate composition of zebra meat as well as the fatty acid composition of the intramuscular (IMF) and subcutaneous (SCF) fat. Zebra longissimus lumborum muscle was shown to have a high mean protein content (22.29 g per 100 g) and low mean fat content (1.47 g per 100 g). High proportions of polyunsaturated fatty acids (PUFAs) were found in the IMF (41.15%) and SCF (37.71%), mainly comprising α-linolenic (C18:3n-3) and linoleic (C18:2n-6) acids. Furthermore, the IMF and SCF had favourable PUFA/saturated fatty acid ratios (>0.4) and omega-6/omega-3 ratios (<4), indicating that both components are healthy lipid food sources. This study has shed new light on the nutritional value of zebra meat, which will not only be important for food product labelling, nutritional education and incorporation into food composition databases, but will also be indispensable for marketing and export purposes. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

  3. Molecular simulation of CO chemisorption on Co(0001) in presence of supercritical fluid solvent: A potential of mean force study

    Energy Technology Data Exchange (ETDEWEB)

    Asiaee, Alireza; Benjamin, Kenneth M., E-mail: kenneth.benjamin@sdsmt.edu [Department of Chemical and Biological Engineering, South Dakota School of Mines and Technology, 501 E. Saint Joseph St., Rapid City, South Dakota 57701 (United States)

    2016-08-28

    For several decades, heterogeneous catalytic processes have been improved through utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have been established across a range of chemistries, such as oxidation, pyrolysis, amination, and Fischer-Tropsch synthesis, still there is little fundamental, molecular-level information regarding the role of the SCF on elementary heterogeneous catalytic steps. In this study, the influence of hexane solvent on the adsorption of carbon monoxide on Co(0001), as the first step in the reaction mechanism of many processes involving syngas conversion, is probed. Simulations are performed at various bulk hexane densities, ranging from ideal gas conditions (no SCF hexane) to various near- and super-critical hexane densities. For this purpose, both density functional theory and molecular dynamics simulations are employed to determine the adsorption energy and free energy change during CO chemisorption. Potential of mean force calculations, utilizing umbrella sampling and the weighted histogram analysis method, provide the first commentary on SCF solvent effects on the energetic aspects of the chemisorption process. Simulation results indicate an enhanced stability of CO adsorption on the catalyst surface in the presence of supercritical hexane within the reduced pressure range of 1.0–1.5 at a constant temperature of 523 K. Furthermore, it is shown that the maximum stability of CO in the adsorbed state as a function of supercritical hexane density at 523 K nearly coincides with the maximum isothermal compressibility of bulk hexane at this temperature.

  4. Correlation of Stress Concentration Factors for T-Welded Connections – Finite Element Simulations and Fatigue Behavior

    Directory of Open Access Journals (Sweden)

    Gerardo Terán Méndez

    Full Text Available Abstract The stress concentration factors (SCFs in welded connections usually occur at zones with high stress levels. Stress concentrations reduce the fatigue behavior of welded connections in offshore structures and cracking can develop. By using the grinding technique, cracking can be eliminated. Stress concentration factors are defined as a ratio of maximum stress at the intersection to nominal stress on the brace. Defining the stress concentration factor is an important stage in the fatigue behavior of welded connections. Several approaches have evolved for designing structures with the classical S-N approach for estimating total life. This work correlates to the stress concentration factors of T-welded connections and the fatigue behavior. Stress concentration factors were computed with the finite element employing 3D T-welded connections with intact and grinding depth conditions. Then, T-welded connections were constructed with A36 plate steel and welded with E6013 electrodes to obtain the stress-life (S-N approach. The methodology from previous works was used to compute the SCF and fabricate the T-welded connections. The results indicated that the grinding process could restore the fatigue life of the T-welded connections for SCFs values in the range of 1.29. This value can be considered to be a low SCF value in T-welded connection. However, for higher SCF values, the fatigue life decreased, compromising and reducing the structural integrity of the T-welded connections.

  5. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

    Science.gov (United States)

    Minezawa, Noriyuki; Kato, Shigeki

    2007-02-07

    The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

  6. Effect of low dose radiation on expression of hematopoietic growth factors secreted by human mesenchymal stem cells from bone marrow

    International Nuclear Information System (INIS)

    Yang Yan; Wang Guanjun; Zhu Jingyan; Wang Juan

    2008-01-01

    Objective: To study the changes of hematopoietic growth factors secreted by human mesenchymal stem cells from bone marrow (BM-MSC) pretreated with low dose radiation (LDR). Methods: The cultured P4 and P5 BM-MSCs were exposed to X rays at the doses of 50, 75 and 100 mGy (dose rate 12.5 mGy·min -1 ). The changes of levels of stem cell factor (SCF), IL-6, macrophage colony-stimulating factor (M-CSF) secreted by BM- MSCs pretreated with LDR were determined by ELISA method. Results: As compared with control group at the same time, the levels of SCF in experimental group had a tendency of increasing after 24 h and 48 h radiation, but only in 75 mGy group the SCF level was obviously increased (P<0.05). The levels of IL-6 in 50 and 75 mGy groups at 24 h and 48 h, in 100 mGy group at 24 h were obviously increased compared with control group (P< 0.05). The levels of M-CSF in all the groups at 24 h, 48 h and 72 h except for the 50 mGy dose at 72 h were also increased (P<0.05), it increased markedly in 75 mGy dose group at 72 h. Conclusion: LDR has hormesis effect on BM-MSCs. After LDR, the BM-MSCs grow faster and in a certain phase the expression levels of hematopoietic growth factors are increased. (authors)

  7. Durability and acoustics of concrete with slag of cupola furnace as fine aggregate replacement

    Directory of Open Access Journals (Sweden)

    Ricardo Alfredo Cruz Hernández

    2015-01-01

    Full Text Available In this paper, it was evaluated the performance of concrete with crushed slag of cupola furnace (SCF as sand replacement in percentages of 0 %, 10 %, 15 % and 20 %, subjected to accelerated chemical attacks of carbonation, sulfation and alkali-aggregate reaction (AAR. The sound absorption characteristics of the material were determined through the sound absorption coefficient (α, and the noise reduction coefficient (NRC. Carbonation was evaluated through a closed camera with the 70 % concentration of carbon dioxide and conditions of relative humidity between 50 % and 70 %. The results indicated that the penetration depth of CO2 is lower when greater the percentage of substitution is. To accelerate the attack by sulfates, specimens were immersed in aqueous solution of sodium sulfate anhydrous (Na2SO4 1N with cycles of wetting and drying. It determined that the impairment presented in concrete paste is directly proportional to the percentage of sand replacement. The acceleration of the AAR in the concrete was carried out by immersing specimens in an aqueous solution of sodium hydroxide (NaOH for 16 days. The test concluded that the inclusion of SCF is not favorable for AAR. The measurement of sound absorption coefficient was taken by the method of impedance tube, relating minimum and maximum values of stationary wave amplitude. The results showed that SCF with higher sand replacement are favorable for the noise absorption in buildings.

  8. Static bending deflection and free vibration analysis of moderate thick symmetric laminated plates using multidimensional wave digital filters

    Science.gov (United States)

    Tseng, Chien-Hsun

    2018-06-01

    This paper aims to develop a multidimensional wave digital filtering network for predicting static and dynamic behaviors of composite laminate based on the FSDT. The resultant network is, thus, an integrated platform that can perform not only the free vibration but also the bending deflection of moderate thick symmetric laminated plates with low plate side-to-thickness ratios (< = 20). Safeguarded by the Courant-Friedrichs-Levy stability condition with the least restriction in terms of optimization technique, the present method offers numerically high accuracy, stability and efficiency to proceed a wide range of modulus ratios for the FSDT laminated plates. Instead of using a constant shear correction factor (SCF) with a limited numerical accuracy for the bending deflection, an optimum SCF is particularly sought by looking for a minimum ratio of change in the transverse shear energy. This way, it can predict as good results in terms of accuracy for certain cases of bending deflection. Extensive simulation results carried out for the prediction of maximum bending deflection have demonstratively proven that the present method outperforms those based on the higher-order shear deformation and layerwise plate theories. To the best of our knowledge, this is the first work that shows an optimal selection of SCF can significantly increase the accuracy of FSDT-based laminates especially compared to the higher order theory disclaiming any correction. The highest accuracy of overall solution is compared to the 3D elasticity equilibrium one.

  9. Supercritical fluid carbon dioxide extraction of actinides

    International Nuclear Information System (INIS)

    Rao, Ankita; Tomar, B.S.

    2016-01-01

    Supercritical fluid extraction (SFE) is a process akin to liquid-liquid or solvent extraction where a Supercritical fluid (SCF) is contacted with a solid/ liquid matrix for the purpose of separating the component of interest from the original matrix. Carbon dioxide is a preferred choice as supercritical fluid (SCF) owing to its moderate critical parameter (P c = 7.38 MPa and T c = 304.1K) coupled with radiation and chemical stability, non toxic nature and low cost. Despite widespread applications for extraction of organic compounds and associated advantages especially liquid waste minimization, the SFE of metal ions was left unexplored for quite some time, as direct metal ion extraction is inefficient due charge neutralization requirement and weak solute-solvent interaction. Neutral SCF soluble metal-ligand complexation is imperative and SFE of actinides was reported only in 1994. Several studies have been carried out on SFE of uranium, thorium and plutonium from nitric acid medium employing different sets of ligands (organophosphorus, diketones, amides). Especially attractive is the possibility of direct dissolution and extraction of actinides employing ligand-acid adducts (like TBP.HNO 3 adduct) from solid matrices of different stages of nuclear fuel cycle viz. ores, spent nuclear fuels and radioactive wastes. Also, partitioning of actinides from fission products has been explored in spent nuclear fuel. These studies on supercritical fluid extraction of actinides indicate a more efficient and environmentally sustainable technology. (author)

  10. Combustion of coal gas fuels in a staged combustor

    Science.gov (United States)

    Rosfjord, T. J.; Mcvey, J. B.; Sederquist, R. A.; Schultz, D. F.

    1982-01-01

    Gaseous fuels produced from coal resources generally have heating values much lower than natural gas; the low heating value could result in unstable or inefficient combustion. Coal gas fuels may contain ammonia which if oxidized in an uncontrolled manner could result in unacceptable nitrogen oxide exhaust emission levels. Previous investigations indicate that staged, rich-lean combustion represents a desirable approach to achieve stable, efficient, low nitrogen oxide emission operation for coal-derived liquid fuels contaning up to 0.8-wt pct nitrogen. An experimental program was conducted to determine whether this fuel tolerance can be extended to include coal-derived gaseous fuels. The results of tests with three nitrogen-free fuels having heating values of 100, 250, and 350 Btu/scf and a 250 Btu/scf heating value doped to contain 0.7 pct ammonia are presented.

  11. NOx results from two combustors tested on medium BTU coal gas

    Science.gov (United States)

    Sherlock, T. P.; Carl, D. E.; Vermes, G.; Schwab, J.; Notardonato, J. J.

    1982-01-01

    The results of tests of two combustor configurations using coal gas from a 25 ton/day fluidized bed coal gasifier are reported. The trials were run with a ceramic-lined, staged rich/lean burner and an integral, all metal multiannular swirl burner (MASB) using a range of temperatures and pressures representative of industrial turbine inlet conditions. A lean mixture was examined at 104, 197, and 254 Btu/Scf, yielding NO(x) emissions of 5, 20, and 70 ppmv, respectively. The MASB was employed only with a gas rated at 220-270 Btu/Scf, producing 80 ppmv NO(x) at rated engine conditions. The results are concluded to be transferrable to current machines. Further tests on the effects of gas composition, the scaling of combustors to utility size, and the development of improved wall cooling techniques and variable geometry are indicated.

  12. Acid-base characteristics of powdered-activated-carbon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Reed, B.E. (West Virginia Univ., Morgantown (United States)); Jensen, J.N.; Matsumoto, M.R. (State Univ. of New York, Buffalo (United States))

    Adsorption of heavy metals onto activated carbon has been described using the surface-complex-formation (SCF) model, a chemical equilibrium model. The SCF model requires a knowledge of the amphoteric nature of activated carbon prior to metal adsorption modeling. In the past, a single-diprotic-acid-site model had been employed to describe the amphoteric nature of activated-carbon surfaces. During this study, the amphoteric nature of two powdered activated carbons were investigated, and a three-monoprotic site surface model was found to be a plausible alternative. The single-diprotic-acid-site and two-monoprotic-site models did not describe the acid-base behavior of the two carbons studied adequately. The two-diprotic site was acceptable for only one of the study carbons. The acid-base behavior of activated carbon surfaces seem to be best modeled as a series of weak monoprotic acids.

  13. FLT3 ligand preserves the uncommitted CD34+CD38- progenitor cells during cytokine prestimulation for retroviral transduction

    DEFF Research Database (Denmark)

    Nielsen, S D; Husemoen, L L; Sørensen, T U

    2000-01-01

    for transduction of CD34+ cells. The effect of cytokine prestimulation on transduction efficiency and the population of uncommitted CD34+CD38- cells was determined. CD34+ cells harvested from umbilical cord blood were kept in suspension cultures and stimulated with combinations of the cytokines stem cell factor......Before stem cell gene therapy can be considered for clinical applications, problems regarding cytokine prestimulation remain to be solved. In this study, a retroviral vector carrying the genes for the enhanced version of green fluorescent protein (EGFP) and neomycin resistance (neo(r)) was used...... in a higher percentage of cells than the EGFP gene, but there seemed to be a positive correlation between expression of the two genes. The effect of cytokine prestimulation was therefore monitored using EGFP as marker for transduction. When SCF was compared to SCF in combination with more potent cytokines...

  14. Disentangling complete and incomplete fusion for 9Be+187Re system at near barrier energies

    International Nuclear Information System (INIS)

    Kharab, Rajesh; Chahal, Rajiv; Rajiv Kumar

    2015-01-01

    The breakup of projectile before fusion leads to some unusual fusion mechanisms like incomplete fusion (ICF) and sequential complete fusion (SCF). Experimentally, it is not possible to separate SCF events from direct complete fusion (DCF). However, the complete fusion and incomplete fusion can be measured separately. Theoretically it is very difficult to calculate the complete and incomplete fusion cross section separately using different models. Very recently A. Diaz-Torres has developed a computer code platypus based on classical dynamical model wherein the complete and incomplete fusion cross sections are calculated separately. But this model is found to work very well at energies above the barrier energy. Here we have attempted to extrapolate the results of the code platypus by using simple Wong's formula in conjunction with the energy dependent Woods-Saxon potential (EDWSP) in the below barrier energy region

  15. Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

    Science.gov (United States)

    Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

    2015-04-21

    Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

  16. SUPERCRITICAL FLUID EXTRACTION OF POLYCYCLIC AROMATIC HYDROCARBON MIXTURES FROM CONTAMINATED SOILS

    Science.gov (United States)

    Highly contaminated (with PAHs) topsoils were extracted with supercritical CO2 to determine the feasibility and mechanism of supercritical fluid extraction (SFE). Effect of SCF density, temperature, cosolvent type and amount, and of slurrying the soil with water were ...

  17. Preparation and physicochemical characterization of supercritically dried insulin-loaded microparticles for pulmonary delivery

    NARCIS (Netherlands)

    Amidi, Maryam; Pellikaan, Hubert C.; de Boer, Anne H.; Crommelin, Daan J. A.; Hennink, Wim E.; Jiskoot, Wim

    In the search for non-invasive delivery options for the increasing number of therapeutic proteins, pulmonary administration is an attractive route. Supercritical fluid (SCF) drying processes offer the possibility to produce dry protein formulations suitable for inhalation. In this study,

  18. Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

    Energy Technology Data Exchange (ETDEWEB)

    Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L. [Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001 (India); Heda, N. L. [Department of Pure and Applied Physics, University of Kota, Kota-324010 (India)

    2016-05-23

    Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.

  19. First principle electronic, structural, elastic, and optical properties of strontium titanate

    Directory of Open Access Journals (Sweden)

    Chinedu E. Ekuma

    2012-03-01

    Full Text Available We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA potential and the linear combination of atomic orbitals (LCAO formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.

  20. Seasonal Variability in European Radon Measurements

    Science.gov (United States)

    Groves-Kirkby, C. J.; Denman, A. R.; Phillips, P. S.; Crockett, R. G. M.; Sinclair, J. M.

    2009-04-01

    In temperate climates, domestic radon concentration levels are generally seasonally dependent, the level in the home reflecting the convolution of two time-dependent functions. These are the source soil-gas radon concentration itself, and the principal force driving radon into the building from the soil, namely the pressure-difference between interior and exterior environment. While the meteorological influence can be regarded as relatively uniform on a European scale, its variability being defined largely by the influence of North-Atlantic weather systems, soil-gas radon is generally more variable as it is essentially geologically dependent. Seasonal variability of domestic radon concentration can therefore be expected to exhibit geographical variability, as is indeed the case. To compensate for the variability of domestic radon levels when assessing the long term radon health risks, the results of individual short-term measurements are generally converted to equivalent mean annual levels by application of a Seasonal Correction Factor (SCF). This is a multiplying factor, typically derived from measurements of a large number of homes, applied to the measured short-term radon concentration to provide a meaningful annual mean concentration for dose-estimation purposes. Following concern as to the universal applicability of a single SCF set, detailed studies in both the UK and France have reported location-specific SCF sets for different regions of each country. Further results indicate that SCFs applicable to the UK differ significantly from those applicable elsewhere in Europe and North America in both amplitude and phase, supporting the thesis that seasonal variability in indoor radon concentration cannot realistically be compensated for by a single national or international SCF scheme. Published data characterising the seasonal variability of European national domestic radon concentrations, has been collated and analysed, with the objective of identifying

  1. Self-Consistent-Field Method and τ-Functional Method on Group Manifold in Soliton Theory: a Review and New Results

    Directory of Open Access Journals (Sweden)

    Seiya Nishiyama

    2009-01-01

    Full Text Available The maximally-decoupled method has been considered as a theory to apply an basic idea of an integrability condition to certain multiple parametrized symmetries. The method is regarded as a mathematical tool to describe a symmetry of a collective submanifold in which a canonicity condition makes the collective variables to be an orthogonal coordinate-system. For this aim we adopt a concept of curvature unfamiliar in the conventional time-dependent (TD self-consistent field (SCF theory. Our basic idea lies in the introduction of a sort of Lagrange manner familiar to fluid dynamics to describe a collective coordinate-system. This manner enables us to take a one-form which is linearly composed of a TD SCF Hamiltonian and infinitesimal generators induced by collective variable differentials of a canonical transformation on a group. The integrability condition of the system read the curvature C = 0. Our method is constructed manifesting itself the structure of the group under consideration. To go beyond the maximaly-decoupled method, we have aimed to construct an SCF theory, i.e., υ (external parameter-dependent Hartree-Fock (HF theory. Toward such an ultimate goal, the υ-HF theory has been reconstructed on an affine Kac-Moody algebra along the soliton theory, using infinite-dimensional fermion. An infinite-dimensional fermion operator is introduced through a Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent potential with a Υ-periodicity. A bilinear equation for the υ-HF theory has been transcribed onto the corresponding τ-function using the regular representation for the group and the Schur-polynomials. The υ-HF SCF theory on an infinite-dimensional Fock space F∞ leads to a dynamics on an infinite-dimensional Grassmannian Gr∞ and may describe more precisely such a dynamics on the group manifold. A finite-dimensional Grassmannian is identified with a Gr

  2. Modeling the effect of structural details of nonionic surfactant on micellization in solution and adsorption onto hydrophobic surfaces

    NARCIS (Netherlands)

    Jodar-Reyes, A.B.; Ortega-Vinuesa, J.L.; Martin-Rodriguez, A.; Leermakers, F.A.M.

    2002-01-01

    Applying the classical one-gradient self-consistent-field (SCF) theory for adsorption and/or association, we can show that the molecular architecture of nonionic surfactants influences strongly the micellization in solution and the adsorption on solid-liquid interfaces. This is illustrated by using

  3. Developing the Capacity of Farmers to Understand and Apply Seasonal Climate Forecasts through Collaborative Learning Processes

    Science.gov (United States)

    Cliffe, Neil; Stone, Roger; Coutts, Jeff; Reardon-Smith, Kathryn; Mushtaq, Shahbaz

    2016-01-01

    Purpose: This paper documents and evaluates collaborative learning processes aimed at developing farmer's knowledge, skills and aspirations to use seasonal climate forecasting (SCF). Methodology: Thirteen workshops conducted in 2012 engaged over 200 stakeholders across Australian sugar production regions. Workshop design promoted participant…

  4. Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel

    DEFF Research Database (Denmark)

    Bendtsen, Claus; Nielsen, Ole Holm; Hansen, Lars Bruno

    2001-01-01

    The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a self-consistent field (SCF) solution of large eigenvalue problems. The iterative Davidson algorithm is often used, and we...

  5. Performance Analysis of Compact FD-MIMO Antenna Arrays in a Correlated Environment

    KAUST Repository

    Nadeem, Qurrat-Ul-Ain; Kammoun, Abla; Debbah, Merouane; Alouini, Mohamed-Slim

    2017-01-01

    coupling between antenna dipoles is accounted for and the resulting SCF is also presented. The second part of this work compares the spatial correlation and mutual information (MI) performance of the ULA and UCA configurations in the 3GPP 3D urban

  6. On One-Point Iterations and DIIS

    DEFF Research Database (Denmark)

    Østerby, Ole; Sørensen, Hans Henrik Brandenborg

    2009-01-01

    We analyze various iteration procedures in many dimensions inspired by the SCF iteration used in first principles electronic structure calculations. We show that the simple mixing of densities can turn a divergent (or slowly convergent) iteration into a (faster) convergent process provided all...

  7. Pearl-necklace structures in core-shell molecular brushes: Experiments, Monte Carlo simulations and self-consistent field modeling

    NARCIS (Netherlands)

    Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.

    2008-01-01

    We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)

  8. Control of erythropoiesis by erythropoietin and stem cell factor: a novel role for Bruton's tyrosine kinase

    NARCIS (Netherlands)

    von Lindern, Marieke; Schmidt, Uwe; Beug, Hartmut

    2004-01-01

    Erythropoietin (Epo) and stem cell factor (SCF) are essential factors in the control of survival, expansion and differentiation of erythroid progenitors. Upon activation, their receptors, the EpoR and c-Kit, initiate multiple signalling pathways that control many cellular processes. To control

  9. 76 FR 55422 - National Science Board; Sunshine Act Meetings; Notice

    Science.gov (United States)

    2011-09-07

    ...: Jennie L. Moehlmann, [email protected] , (703) 292-7000. PUBLIC AFFAIRS CONTACT: Dana Topousis, dtopousi.... Phil Stokes, SAGUARO Program. Dr. Jennie Scott, Director of Curriculum and Articulation Services, Pima... Professor, School of Life Science, Arizona State University. CSB Subcommittee on Facilities (SCF) Open...

  10. VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS

    DEFF Research Database (Denmark)

    Helgaker, T.; Ruud, K.; Bak, Keld L.

    1994-01-01

    Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the inc...

  11. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

    Science.gov (United States)

    Smith, Daniel G A; Burns, Lori A; Sirianni, Dominic A; Nascimento, Daniel R; Kumar, Ashutosh; James, Andrew M; Schriber, Jeffrey B; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S; Berquist, Eric J; Lechner, Marvin H; Cunha, Leonardo A; Heide, Alexander G; Waldrop, Jonathan M; Takeshita, Tyler Y; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A; Simmonett, Andrew C; Turney, Justin M; Schaefer, Henry F; Evangelista, Francesco A; DePrince, A Eugene; Crawford, T Daniel; Patkowski, Konrad; Sherrill, C David

    2018-06-11

    Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

  12. Self-consistent hybrid functionals for solids: a fully-automated implementation

    Science.gov (United States)

    Erba, A.

    2017-08-01

    A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

  13. Hyperfine interactions associated with iron substitute superconducting oxides

    International Nuclear Information System (INIS)

    Ellis, D.E.; Dunlap, B.D.; Saitovitch, E.B.; Azevedo, I.S.; Scorzelli, R.B.; Kimball, C.W.

    1988-01-01

    Theoretical and experimental Moessbauer spectroscopy studies have been made concerning charge and spin densities and magnetic hyperfine fields (H hf in iron-substituted superconducting oxides. Calculations were carried out in the self-consistent-field embedded cluster model using local density theory (SCF-Xα) with a variational atomic orbital basis. Spectral densities and changes in charge and spin density were monitored around neighboring Cu sites, as well as Fe impurity site, in La 2 Cu 1-x Fe x O 4 and YBa 2 Cu 3-x Fe x O 7-y compounds. Moessbauer isomer shifts (IS), quadrupole splittings (QS) and H hf are obtained by fitting multiline models to the observed spectra and are compared with SCF-Xα results for specific lattice sites. The influence of oxygen vacancies and partial oxygen disorder is modelled and compared with the experimental data on variable oxygen content and disorder. (author)

  14. Preparation and thermal properties of short carbon fibers/erythritol phase change materials

    International Nuclear Information System (INIS)

    Zhang, Qiang; Luo, Zhiling; Guo, Qilin; Wu, Gaohui

    2017-01-01

    Highlights: • Short carbon fiber (SCF)/erythritol phase change composites (PCCs) are prepared and tested. • The PCCs possess large heat capacity and high thermal conductivity. • The size of SCFs can affect thermal conductivities of SCF/erythritol PCCs. • The size of SCFs has negligible effects on melting points and enthalpies. • The SCF/erythritol PCCs show good temperature-regulated property. - Abstract: The thermal properties of the short carbon fibers (SCFs) filled erythritol phase change composites (PCCs) were investigated experimentally. The samples were prepared with different mass loadings of two kinds of SCFs, 1%, 2%, 4%, 7% and 10%. The melting points and phase change enthalpies were measured by differential scanning calorimeter (DSC). The effects of SCFs on the melting points are relatively small but the enthalpies were reduced with the loadings of SCFs. The greatest loss of enthalpies is 11.3% for composites filled with 10% SCFs. The thermal conductivities increased with the loadings of SCFs but not linearly. The highest thermal conductivity is 3.92 W/(m⋅K) for the composites with 10% longer SCFs, which was enhanced by 407.8% compared to pure erythritol (0.77 W/(m⋅K)). Composites filled with longer SCFs possess higher thermal conductivity and the mechanisms were discussed. A simple setup was made to test the temperature-regulated property of these materials. These include pure erythritol and phase change composites with different loading of SCFs. The PCCs have shown good application potential and the longer SCFs can lead to the better performance of PCCs.

  15. Striving towards improved Friedel-Crafts acylation catalysts

    International Nuclear Information System (INIS)

    Scott, N.M.; Deacon, G.B.

    1998-01-01

    Full text: Lanthanum, ytterbium and scandium salts of trifluoromethanesulfonic acid have been shown to act as promising Lewis acid catalysts for the Friedel-Craft acylation reactions. In our study catalytic acylation of anisole by acetic anhydride in nitroethane was investigated. Yields were determined after extraction of para-methoxyacetophenone from the reaction mixture by G.L.C using the external standardisation method. Anhydrous lanthanoid tris-triflate salts [Ln(O 3 SCF 3 ) 3 , Ln La, Y, Nd, Eu and Yb] were initially investigated as catalysts. Ytterbium tris-triflate was found to be the most effective giving ∼90% of the acylation product. The hydrated lanthanide tris-nitrate salts [Ln(NO 3 ) 3 .nH 2 O, Ln = La, Nd, Eu and Yb] were also investigated using in situ dehydration with acetic anhydride. These were found to have low solubility in the reaction mixture and gave poor yields of para-methoxyacetophenone. The formation of side products was suggested by the low total recovery of anisole and para-methoxyacetophenone. The blocking of coordination sites of these catalysts by tetraglyme resulted in a 50% reduction in acylation activity compared with the simple salt. Addition of Li(O 3 SCF 3 ) to Ln(O 3 SCF 3 ) 3 catalysts (ratio of 4:1)had only a slight accelerating effect on the Friedel-Crafts acylation reaction and the yield was only marginally greater than that in the absence of the added salt. In contrast Li(ClO 4 ) dramatically decreased reaction times and improved the yield of para-methoxyace-tophenone, as recently reported

  16. Signaling profiling at the single-cell level identifies a distinct signaling signature in murine hematopoietic stem cells.

    Science.gov (United States)

    Du, Juan; Wang, Jinyong; Kong, Guangyao; Jiang, Jing; Zhang, Jingfang; Liu, Yangang; Tong, Wei; Zhang, Jing

    2012-07-01

    Hematopoietic stem cell (HSC) function is tightly regulated by cytokine signaling. Although phospho-flow cytometry allows us to study signaling in defined populations of cells, there has been tremendous hurdle to carry out this study in rare HSCs due to unrecoverable critical HSC markers, low HSC number, and poor cell recovery rate. Here, we overcame these difficulties and developed a "HSC phospho-flow" method to analyze cytokine signaling in murine HSCs at the single-cell level and compare HSC signaling profile to that of multipotent progenitors (MPPs), a cell type immediately downstream of HSCs, and commonly used Lin(-) cKit(+) cells (LK cells, enriched for myeloid progenitors). We chose to study signaling evoked from three representative cytokines, stem cell factor (SCF) and thrombopoietin (TPO) that are essential for HSC function and granulocyte macrophage-colony-stimulating factor (GM-CSF) that is dispensable for HSCs. HSCs display a distinct TPO and GM-CSF signaling signature from MPPs and LK cells, which highly correlates with receptor surface expression. In contrast, although majority of LK cells express lower levels of cKit than HSCs and MPPs, SCF-evoked ERK1/2 activation in LK cells shows a significantly increased magnitude for a prolonged period. These results suggest that specific cellular context plays a more important role than receptor surface expression in SCF signaling. Our study of HSC signaling at the homeostasis stage paves the way to investigate signaling changes in HSCs under conditions of stress, aging, and hematopoietic diseases. Copyright © 2012 AlphaMed Press.

  17. Proteolytic regulation of metabolic enzymes by E3 ubiquitin ligase complexes: lessons from yeast.

    Science.gov (United States)

    Nakatsukasa, Kunio; Okumura, Fumihiko; Kamura, Takumi

    2015-01-01

    Eukaryotic organisms use diverse mechanisms to control metabolic rates in response to changes in the internal and/or external environment. Fine metabolic control is a highly responsive, energy-saving process that is mediated by allosteric inhibition/activation and/or reversible modification of preexisting metabolic enzymes. In contrast, coarse metabolic control is a relatively long-term and expensive process that involves modulating the level of metabolic enzymes. Coarse metabolic control can be achieved through the degradation of metabolic enzymes by the ubiquitin-proteasome system (UPS), in which substrates are specifically ubiquitinated by an E3 ubiquitin ligase and targeted for proteasomal degradation. Here, we review select multi-protein E3 ligase complexes that directly regulate metabolic enzymes in Saccharomyces cerevisiae. The first part of the review focuses on the endoplasmic reticulum (ER) membrane-associated Hrd1 and Doa10 E3 ligase complexes. In addition to their primary roles in the ER-associated degradation pathway that eliminates misfolded proteins, recent quantitative proteomic analyses identified native substrates of Hrd1 and Doa10 in the sterol synthesis pathway. The second part focuses on the SCF (Skp1-Cul1-F-box protein) complex, an abundant prototypical multi-protein E3 ligase complex. While the best-known roles of the SCF complex are in the regulation of the cell cycle and transcription, accumulating evidence indicates that the SCF complex also modulates carbon metabolism pathways. The increasing number of metabolic enzymes whose stability is directly regulated by the UPS underscores the importance of the proteolytic regulation of metabolic processes for the acclimation of cells to environmental changes.

  18. Structural Dynamics in Metal Tris-hydroxyquinolines: Interconversion of Meridianal and Facial Alq3 Isomers

    Science.gov (United States)

    Ferris, Kim; Sapochak, Linda; Burrows, Paul; Rodovsky, Deanna; Marmolejo, Theresa

    2004-03-01

    While previous work investigating the charge transport properties of Alq3 has indicated that the meridianal (mer) conformation of Alq3 is predominant species, recent work suggesting identification of a facial (fac) form raises again the question of heterogeneity. Electronic structure computations from our group have noted that the energy difference(in parenthesis) between the mer and fac conformations is highly sensitive to basis set description (8.6 kcal/mol//3-21g*/SCF; 6.9 kcal/mol//6-31g*/SCF), electron correlation (6.0 kcal/mol//3-21g*/MP2; 4.7 kcal/mol//6-31g*/MP2), and solvent effects (4.4 kcal/mol/3-21g*/SCF/DMSO). Given these small energy differences, we have conducted a series of Hartree-Fock and first principles electronic structure computations on the interconversion of these structural forms, and will report on the structural and energetic aspects of the transformation. The likely reaction path involves lengthening of the Al-N bond to the point where a pentacoordinate intermediate or transition state would be formed, followed by flipping of the ligand through rotation around the Al-O bond. Following Schmidbauer's earlier work, we note that transformation involving only one ligand will actually lead to a facial isomer. Preliminary characterization of this transition state suggests that the activation energy is approximately 20-25 kcal/mol above the mer conformation. The authors gratefully acknowledge financial support from PNNL Laboratory Directed Research and Development Project and the U.S. Department of Energy, Office of Science, Materials Sciences Division.

  19. On the Use of Complementary Spectral Features for Speaker Recognition

    Directory of Open Access Journals (Sweden)

    Sridhar Krishnan

    2007-12-01

    Full Text Available The most popular features for speaker recognition are Mel frequency cepstral coefficients (MFCCs and linear prediction cepstral coefficients (LPCCs. These features are used extensively because they characterize the vocal tract configuration which is known to be highly speaker-dependent. In this work, several features are introduced that can characterize the vocal system in order to complement the traditional features and produce better speaker recognition models. The spectral centroid (SC, spectral bandwidth (SBW, spectral band energy (SBE, spectral crest factor (SCF, spectral flatness measure (SFM, Shannon entropy (SE, and Renyi entropy (RE were utilized for this purpose. This work demonstrates that these features are robust in noisy conditions by simulating some common distortions that are found in the speakers' environment and a typical telephone channel. Babble noise, additive white Gaussian noise (AWGN, and a bandpass channel with 1 dB of ripple were used to simulate these noisy conditions. The results show significant improvements in classification performance for all noise conditions when these features were used to complement the MFCC and ΔMFCC features. In particular, the SC and SCF improved performance in almost all noise conditions within the examined SNR range (10–40 dB. For example, in cases where there was only one source of distortion, classification improvements of up to 8% and 10% were achieved under babble noise and AWGN, respectively, using the SCF feature.

  20. Screening effects in a polyelectrolyte brush: self-consistent-field theory

    NARCIS (Netherlands)

    Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.

    2000-01-01

    We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the

  1. Fast recovery of platelet production in NOD/SCID mice after transplantation with ex vivo expansion of megakaryocyte from cord blood CD34+ cells

    Directory of Open Access Journals (Sweden)

    Hailian Wang

    2018-01-01

    Conclusion: Platelets can recover rapidly in vivo by means of expanded CD34+ cells with various cytokines. In our system, a group of TPO, SCF, FL, and IL-6 represents the best cytokine combination for expansion of Mk progenitor cells from CB CD34+ cells.

  2. Annealed star-branched polyelectrolytes in solution

    NARCIS (Netherlands)

    Klein Wolterink, J.; Male, van J.; Cohen Stuart, M.A.; Koopal, L.K.; Zhulina, E.B.; Borisov, O.V.

    2002-01-01

    Equilibrium conformations of annealed star-branched polyelectrolytes (polyacids) are calculated with a numerical self-consistent-field (SCF) model. From the calculations we obtain also the size and charge of annealed polyelectrolyte stars as a function of the number of arms, pH, and the ionic

  3. Liposomal preparation by supercritical fluids technology | Zhong ...

    African Journals Online (AJOL)

    African Journal of Biotechnology ... technology (SCF) has been utilized in liposomal preparation because of its friendliness, nontoxicity to the environment and its possibility to achieve solvent-free liposomes and industrial-scale of liposome production under the conditions of current good manufacturing practice (cGMP).

  4. IN ARCHACHATINA MARC/NATA (Swainson) IN ILE-IFE, NIGERIA

    African Journals Online (AJOL)

    2004-02-09

    Feb 9, 2004 ... bcr was also noticeable . This study has revealed that A. marginata SCf\\'(..'S as intermedi ate host ofthe rat lungworm Angiostrongylus cantonensis. Keywords: Archochmina marginata. prevalence. Angiostrongylus cantonens is. l. Introduction. Snails serve as sources of protein and a number of gastro-.

  5. In vitro modulation of radiation-induced FAS-related apoptosis in CD34+ progenitor cells by combination cytokines

    International Nuclear Information System (INIS)

    Drouet, M.; Mathieu, J.; Grenier, N.; Soutif, A.; Herodin, F.

    1998-01-01

    Combination cytokines such as SCF, Flt-3 ligand, IL-3 and thrombopoietin can modulate Fas mRNA expression by in vitro irradiated CD34 + cells which results in a moderate decrease of apoptotic ratio and an improved rate of clonogenicity of the irradiated progenitors. (authors)

  6. Characterisation of poly(lactic acid): poly(ethyleneoxide) (PLA:PEG) nanoparticles using the self-consistent theory modelling approach

    NARCIS (Netherlands)

    Heald, C.R.; Stolnik, S.; Matteis, De C.; Garnett, M.C.; Illum, L.; Davis, S.S.; Leermakers, F.A.M.

    2003-01-01

    Self-consistent field (SCF) modelling studies can be used to predict the properties of poly(lactic acid):poly(ethyleneoxide) (PLA:PEG) nanoparticles using the theory developed by Scheutjens and Fleer. Good agreement in the results between experimental and modelled data has been observed previously

  7. 1 Morpho-physiological features associated with menopause: recent ...

    African Journals Online (AJOL)

    oestrogen receptors such as bones, brain, blood vessels, central nervous system and the skin. But generally ... This article reviews the cell biology of menopause and the associated .... regeneration of the functional layer. .... 2001). Stem cell factor (SCF) and its receptors, which regulate mast cell proliferation and.

  8. Grafted polymers with annealed excluded volume : a model for surfactant association in brushes

    NARCIS (Netherlands)

    Currie, E.P.K.; Fleer, G.J.; Cohen Stuart, M.A.; Borisov, O.V.

    2000-01-01

    We present an analytical self-consistent-field (SCF) theory for a neutral polymer brush (a layer of long polymer chains end-grafted to a surface) with annealed excluded volume interactions between the monomer units. This model mimics the reversible adsorption of solute molecules or aggregates, such

  9. On the eletronic structure of Be sub(n) (3 < = n < = 10) clusters

    International Nuclear Information System (INIS)

    Camargo, F.P.; Vianna, J.D.M.

    The electronic configurations, bonding energies and molecular orbital energies of Be(sub n) (n = 3, 4, 6, 10) have been calculated by the SCF-MO-CNDO theory parametrized by Boyd and Whitehead (CNDO/BW). Comparisons are made with the theoretical results which are available. (Author) [pt

  10. In vitro modulation of radiation-induced FAS-related apoptosis in CD34{sup +} progenitor cells by combination cytokines; Reduction de l'apoptose radio-induite impliquant le recepteur FAS au niveau des cellules hematopoietiques CD34{sup +} par une combinaison de cytokines

    Energy Technology Data Exchange (ETDEWEB)

    Drouet, M.; Mathieu, J.; Grenier, N.; Soutif, A.; Herodin, F

    1998-07-01

    Combination cytokines such as SCF, Flt-3 ligand, IL-3 and thrombopoietin can modulate Fas mRNA expression by in vitro irradiated CD34{sup +} cells which results in a moderate decrease of apoptotic ratio and an improved rate of clonogenicity of the irradiated progenitors. (authors)

  11. 76 FR 30369 - Announcement of the Award of a Replacement Grant

    Science.gov (United States)

    2011-05-25

    ... the Award of a Replacement Grant AGENCY: Office of Community Services (OCS), ACF, DHHS. ACTION: Announcement of the award of a replacement grant from the Office of Community Services to Humboldt State... Services (OCS), announces the award of a replacement grant under the Strengthening Communities Fund (SCF...

  12. Determination of acrylamide concentration in processed food ...

    African Journals Online (AJOL)

    Currently, acrylamide concentration in processed food products have become a very serious health issue. The World Health Organization (WHO) and the Scientific Committee for Food (SCF) of the European Union also confirmed this concern. In laboratory scale, it was found that acrylamide causes tumors in animals.

  13. Uniqueness conditions in a hyperbolic model for oil recovery by steamdrive

    NARCIS (Netherlands)

    J. Bruining; C.J. van Duijn (Hans)

    1998-01-01

    textabstractIn this paper we study a one-dimensional model for oil recovery by steamdrive. This model consists of two parts: a (global) interface model and a (local) steam condensation/capillary diffusion model. In the interface model a steam condensation front (SCF) is present as an internal

  14. Household portfolios and risk taking over age and time

    NARCIS (Netherlands)

    Bucciol, A.; Miniaci, R.

    2011-01-01

    We exploit the US Survey of Consumer Finances (SCF) from 1998 to 2007 to provide new insights on the evolution of US households’ willingness to undertake portfolio risk. Specifically, we consider four alternative measures of portfolio risk, based on two definitions of portfolio - a narrow one,

  15. Dicty_cDB: SHE135 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available RNA sequence. 80 9e-11 1 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library o...f Salvia miltiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 8e-09 3 CV172465 |CV172465.1 rsmsxlre_0

  16. 40 CFR 98.73 - Calculating GHG emissions.

    Science.gov (United States)

    2010-07-01

    ...). MW = Molecular weight of the gaseous feedstock (kg/kg-mole). MVC = Molar volume conversion factor... stream (kg/kg-mole). MVC = Molar volume conversion factor (849.5 scf per kg-mole at standard conditions... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING Ammonia Manufacturing § 98.73 Calculating GHG emissions. You...

  17. The effect of an external electric field on the vibrational frequency of CO

    Science.gov (United States)

    Bauschlicher, C. W., Jr.

    1985-01-01

    Ab initio calculations, using a CAS SCF wavefunction and extended basis set, show a change in the vibrational frequency with electric field strength for the ground 1sigma(+) state of CO of one third that observed for CO/Ni(110). This result supports the view of Lambert.

  18. Market adoption of reverse factoring

    NARCIS (Netherlands)

    Iacono, Umberto Dello; Reindorp, Matthew; Dellaert, Nico

    2015-01-01

    Purpose - The purpose of this paper is to show that market dynamics can significantly influence th lifecycle and value of a supply chain finance (SCF) arrangement. Design/methodology/approach - Based on a review of scientific and trade literature, the author construct a model of market dynamics for

  19. Adsorption of molecular brushes with polyelectrolyte backbones onto oppositely charged surfaces: A self-consistent field theory

    NARCIS (Netherlands)

    Feuz, L.; Leermakers, F.A.M.; Textor, M.; Borisov, O.V.

    2008-01-01

    The two-gradient version of the Scheutjens¿Fleer self-consistent field (SF-SCF) theory is employed to model the interaction between a molecular bottle brush with a polyelectrolyte backbone and neutral hydrophilic side chains and an oppositely charged surface. Our system mimics graft-copolymers with

  20. New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

    International Nuclear Information System (INIS)

    Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

    1986-01-01

    An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

  1. A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

    DEFF Research Database (Denmark)

    Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Hansen, Heine Anton

    2015-01-01

    Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core–shell nano-particle consists of a copper core interspersed....... This shows that the mixed Cu135@Au174 core–shell nanoalloy has a similar adsorption energy, for the most favorable site, as a pure gold nano-particle. Cu, however, has the effect of stabilizing the icosahedral structure because Au particles are easily distorted when adding adsorbates....... that it is possible to use the LCAO mode to obtain a realistic estimate of the molecular chemisorption energy for systems where the computation in normal grid mode is not computationally feasible. These corrections are employed when calculating adsorption energies on the Cu, Au and most stable mixed particles...

  2. Functional and hypoglycemic properties of nopal cladodes (O. ficus-indica) at different maturity stages using in vitro and in vivo tests.

    Science.gov (United States)

    Nuñez-López, María A; Paredes-López, Octavio; Reynoso-Camacho, Rosalía

    2013-11-20

    Nopal (Opuntia ficus-indica) cladodes are recommended for their therapeutic properties; their maturity stage may affect their biological properties. Cladodes of three maturity stages, from the same crop and location, were dehydrated and evaluated for some of their physicochemical and nutritional characteristics and antidiabetic properties. The flours of small and medium cladodes (SCF and MCF, respectively) had higher contents of dietary fiber, water absorption, swelling, and viscosity compared to those of the large cladode flour (LCF). Streptozotocin-induced diabetic rats, treated with MCF and SCF (doses of 50 mg/kg body weight), showed reduction of postprandial blood glucose on 46.0 and 23.6%, respectively (p < 0.05), in relation to the control; and LCF had no significant effect. In vitro, glucose diffusion tests showed similar ranking by the two former samples, whereas the latter was close to the control. Cladode maturity stages showed different fiber content and produced suspensions with differences in viscosity, which may affect in vitro and in vivo glucose responses.

  3. Self-consistent-field method and τ-functional method on group manifold in soliton theory. II. Laurent coefficients of soliton solutions for sln and for sun

    International Nuclear Information System (INIS)

    Nishiyama, Seiya; Providencia, Joao da; Komatsu, Takao

    2007-01-01

    To go beyond perturbative method in terms of variables of collective motion, using infinite-dimensional fermions, we have aimed to construct the self-consistent-field (SCF) theory, i.e., time dependent Hartree-Fock theory on associative affine Kac-Moody algebras along the soliton theory. In this paper, toward such an ultimate goal we will reconstruct a theoretical frame for a υ (external parameter)-dependent SCF method to describe more precisely the dynamics on the infinite-dimensional fermion Fock space. An infinite-dimensional fermion operator is introduced through Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent and a Υ-periodic potential. As an illustration, we derive explicit expressions for the Laurent coefficients of soliton solutions for sl n and for su n on infinite-dimensional Grassmannian. The associative affine Kac-Moody algebras play a crucial role to determine the dynamics on the infinite-dimensional fermion Fock space

  4. An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

    International Nuclear Information System (INIS)

    Mironov, Vladimir; Moskovsky, Alexander; D’Mello, Michael; Alexeev, Yuri

    2017-01-01

    The Hartree-Fock (HF) method in the quantum chemistry package GAMESS represents one of the most irregular algorithms in computation today. Major steps in the calculation are the irregular computation of electron repulsion integrals (ERIs) and the building of the Fock matrix. These are the central components of the main Self Consistent Field (SCF) loop, the key hotspot in Electronic Structure (ES) codes. By threading the MPI ranks in the official release of the GAMESS code, we not only speed up the main SCF loop (4x to 6x for large systems), but also achieve a significant (>2x) reduction in the overall memory footprint. These improvements are a direct consequence of memory access optimizations within the MPI ranks. We benchmark our implementation against the official release of the GAMESS code on the Intel R Xeon PhiTM supercomputer. Here, scaling numbers are reported on up to 7,680 cores on Intel Xeon Phi coprocessors.

  5. Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme.

    Science.gov (United States)

    Hrdá, Marcela; Kulich, Tomáš; Repiský, Michal; Noga, Jozef; Malkina, Olga L; Malkin, Vladimir G

    2014-09-05

    A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method has been thoroughly analyzed, particularly with respect to cases for which it is difficult or computationally expensive to find a good initial guess. Based on this analysis, several modifications of the original algorithm, refining its stability and efficiency, are proposed. To demonstrate the robustness and efficiency of the improved algorithm, we present the results of four-component diagonalization-free SCF calculations on several heavy-metal complexes, the largest of which contains more than 80 atoms (about 6000 4-spinor basis functions). The diagonalization-free procedure is about twice as fast as the corresponding diagonalization. Copyright © 2014 Wiley Periodicals, Inc.

  6. F-box protein interactions with the hallmark pathways in cancer.

    Science.gov (United States)

    Randle, Suzanne J; Laman, Heike

    2016-02-01

    F-box proteins (FBP) are the substrate specifying subunit of Skp1-Cul1-FBP (SCF)-type E3 ubiquitin ligases and are responsible for directing the ubiquitination of numerous proteins essential for cellular function. Due to their ability to regulate the expression and activity of oncogenes and tumour suppressor genes, FBPs themselves play important roles in cancer development and progression. In this review, we provide a comprehensive overview of FBPs and their targets in relation to their interaction with the hallmarks of cancer cell biology, including the regulation of proliferation, epigenetics, migration and invasion, metabolism, angiogenesis, cell death and DNA damage responses. Each cancer hallmark is revealed to have multiple FBPs which converge on common signalling hubs or response pathways. We also highlight the complex regulatory interplay between SCF-type ligases and other ubiquitin ligases. We suggest six highly interconnected FBPs affecting multiple cancer hallmarks, which may prove sensible candidates for therapeutic intervention. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

  7. The vapour pressure of americium(III) chloride

    International Nuclear Information System (INIS)

    Schuster, W.

    1983-01-01

    Based on the method described by Fischer, an ultramicro-size appratus was developed for static determination of the saturation vapour pressure of highly radioactive materials. The apparatus was tested with MgCl 2 , MnCl 2 , HoCl 3 and ScF 3 . The vapour pressure curves of MgCl 2 and MnCl 2 were in good agreement with other publications and thus proved the efficiency of the apparatus in spite of its difficulties of handling. The values measured for HoCl 3 and ScF 3 differed from those of earlier publications. However, these deviations have been observed before and may be the result of the different measuring principles of static and dynamic methods. For AmCl 3 , the following vapour pressure equation was established: log psub(Torr)=-(11826/T)+10.7. The thermodynamic parameters of the evaporation process were calculated on this basis, and the values for AmBr 3 and PnCl 3 were determined by extrapolation. (orig.) [de

  8. An Efficient Searchable Encryption Against Keyword Guessing Attacks for Sharable Electronic Medical Records in Cloud-based System.

    Science.gov (United States)

    Wu, Yilun; Lu, Xicheng; Su, Jinshu; Chen, Peixin

    2016-12-01

    Preserving the privacy of electronic medical records (EMRs) is extremely important especially when medical systems adopt cloud services to store patients' electronic medical records. Considering both the privacy and the utilization of EMRs, some medical systems apply searchable encryption to encrypt EMRs and enable authorized users to search over these encrypted records. Since individuals would like to share their EMRs with multiple persons, how to design an efficient searchable encryption for sharable EMRs is still a very challenge work. In this paper, we propose a cost-efficient secure channel free searchable encryption (SCF-PEKS) scheme for sharable EMRs. Comparing with existing SCF-PEKS solutions, our scheme reduces the storage overhead and achieves better computation performance. Moreover, our scheme can guard against keyword guessing attack, which is neglected by most of the existing schemes. Finally, we implement both our scheme and a latest medical-based scheme to evaluate the performance. The evaluation results show that our scheme performs much better performance than the latest one for sharable EMRs.

  9. The development of human mast cells. An historical reappraisal

    Energy Technology Data Exchange (ETDEWEB)

    Ribatti, Domenico, E-mail: domenico.ribatti@uniba.it

    2016-03-15

    The understanding of mast cell (MC) differentiation is derived mainly from in vitro studies of different stages of stem and progenitor cells. The hematopoietic lineage development of human MCs is unique compared to other myeloid-derived cells. Human MCs originate from CD34{sup +}/CD117{sup +}/CD13{sup +}multipotent hematopoietic progenitors, which undergo transendothelial recruitment into peripheral tissues, where they complete differentiation. Stem cell factor (SCF) is a major chemotactic factor for MCs and their progenitors. SCF also elicits cell-cell and cell-substratum adhesion, facilitates the proliferation, and sustains the survival, differentiation, and maturation, of MCs. Because MC maturation is influenced by local microenvironmental factors, different MC phenotypes can develop in different tissues and organs. - Highlights: • Human mast cells originate from CD34/CD117/CD13 positive multipotent hematopoietic progenitors. • Stem cell factor is a major chemotactic factor for mast cells and their progenitors. • Different mast cell phenotypes can develop in different tissues and organs.

  10. Social comparison framing in health news and its effect on perceptions of group risk.

    Science.gov (United States)

    Bigman, Cabral A

    2014-01-01

    News about health disparities often compares health risks faced by different demographic groups. Does this social comparison produce a contrast effect? It was hypothesized that when two racial groups are compared, people would perceive the relatively more at-risk group to be more, and the less at-risk group to be less, at-risk than if the same risk information was presented without the comparative reference group. Three experiments with Black and White respondents tested effects of intergroup social comparison framing (SCF) on perceptions of risk for sexually transmitted infections and skin cancer. SCF (including one White and two Black disparity frames) did not raise respondents' perceived risk regarding the more at-risk racial group, but consistently lowered respondents' risk ratings for the less at-risk racial group. The finding that the same statistic was perceived differently in comparative and noncomparative contexts underscores the importance of considering effects of communication about disparities.

  11. Influence of Chirality in Ordered Block Copolymer Phases

    Science.gov (United States)

    Prasad, Ishan; Grason, Gregory

    2015-03-01

    Block copolymers are known to assemble into rich spectrum of ordered phases, with many complex phases driven by asymmetry in copolymer architecture. Despite decades of study, the influence of intrinsic chirality on equilibrium mesophase assembly of block copolymers is not well understood and largely unexplored. Self-consistent field theory has played a major role in prediction of physical properties of polymeric systems. Only recently, a polar orientational self-consistent field (oSCF) approach was adopted to model chiral BCP having a thermodynamic preference for cholesteric ordering in chiral segments. We implement oSCF theory for chiral nematic copolymers, where segment orientations are characterized by quadrupolar chiral interactions, and focus our study on the thermodynamic stability of bi-continuous network morphologies, and the transfer of molecular chirality to mesoscale chirality of networks. Unique photonic properties observed in butterfly wings have been attributed to presence of chiral single-gyroid networks, this has made it an attractive target for chiral metamaterial design.

  12. Differential cytokine contributions of perivascular haematopoietic stem cell niches.

    Science.gov (United States)

    Asada, Noboru; Kunisaki, Yuya; Pierce, Halley; Wang, Zichen; Fernandez, Nicolas F; Birbrair, Alexander; Ma'ayan, Avi; Frenette, Paul S

    2017-03-01

    Arterioles and sinusoids of the bone marrow (BM) are accompanied by stromal cells that express nerve/glial antigen 2 (NG2) and leptin receptor (LepR), and constitute specialized niches that regulate quiescence and proliferation of haematopoietic stem cells (HSCs). However, how niche cells differentially regulate HSC functions remains unknown. Here, we show that the effects of cytokines regulating HSC functions are dependent on the producing cell sources. Deletion of chemokine C-X-C motif ligand 12 (Cxcl12) or stem cell factor (Scf) from all perivascular cells marked by nestin-GFP dramatically depleted BM HSCs. Selective Cxcl12 deletion from arteriolar NG2 + cells, but not from sinusoidal LepR + cells, caused HSC reductions and altered HSC localization in BM. By contrast, deletion of Scf in LepR + cells, but not NG2 + cells, led to reductions in BM HSC numbers. These results uncover distinct contributions of cytokines derived from perivascular cells in separate vascular niches to HSC maintenance.

  13. The development of human mast cells. An historical reappraisal

    International Nuclear Information System (INIS)

    Ribatti, Domenico

    2016-01-01

    The understanding of mast cell (MC) differentiation is derived mainly from in vitro studies of different stages of stem and progenitor cells. The hematopoietic lineage development of human MCs is unique compared to other myeloid-derived cells. Human MCs originate from CD34"+/CD117"+/CD13"+multipotent hematopoietic progenitors, which undergo transendothelial recruitment into peripheral tissues, where they complete differentiation. Stem cell factor (SCF) is a major chemotactic factor for MCs and their progenitors. SCF also elicits cell-cell and cell-substratum adhesion, facilitates the proliferation, and sustains the survival, differentiation, and maturation, of MCs. Because MC maturation is influenced by local microenvironmental factors, different MC phenotypes can develop in different tissues and organs. - Highlights: • Human mast cells originate from CD34/CD117/CD13 positive multipotent hematopoietic progenitors. • Stem cell factor is a major chemotactic factor for mast cells and their progenitors. • Different mast cell phenotypes can develop in different tissues and organs.

  14. MOONLIGHT: A NEW LUNAR LASER RANGING RETROREFLECTOR AND THE LUNAR GEODETIC PRECESSION

    Directory of Open Access Journals (Sweden)

    M. Martini

    2013-12-01

    Full Text Available Since the 1970s Lunar Laser Ranging (LLR to the Apollo Cube Corner Retroreflector (CCR arrays (developed by the University of Maryland, UMD supplied almost all significant tests of General Relativity (Alley et al., 1970; Chang et al., 1971; Bender et al.,1973: possible changes in the gravitational constant, gravitational self-energy, weak equivalence principle, geodetic precession, inverse-square force-law. The LNF group, in fact, has just completed a new measurement of the lunar geodetic precession with Apollo array, with accuracy of 9 × 10−3, comparable to the best measurement to date. LLR has also provided significant information on the composition and origin of the moon. This is the only Apollo experiment still in operation. In the 1970s Apollo LLR arrays contributed a negligible fraction of the ranging error budget. Since the ranging capabilities of ground stations improved by more than two orders of magnitude, now, because of the lunar librations, Apollo CCR arrays dominate the error budget. With the project MoonLIGHT (Moon Laser Instrumentation for General relativity High-accuracy Tests, in 2006 INFN-LNF joined UMD in the development and test of a new-generation LLR payload made by a single, large CCR (100mm diameter unaffected by the effect of librations. With MoonLIGHT CCRs the accuracy of the measurement of the lunar geodetic precession can be improved up to a factor 100 compared to Apollo arrays. From a technological point of view, INFN-LNF built and is operating a new experimental apparatus (Satellite/lunar laser ranging Characterization Facility, SCF and created a new industry-standard test procedure (SCF-Test to characterize and model the detailed thermal behavior and the optical performance of CCRs in accurately laboratory-simulated space conditions, for industrial and scientific applications. Our key experimental innovation is the concurrent measurement and modeling of the optical Far Field Diffraction Pattern (FFDP and the

  15. The effects of heavy ion on human megakaryocytopoiesis and thrombopoiesis

    International Nuclear Information System (INIS)

    Kashiwakura, Ikuo; Takahashi, Kenji; Abe, Yoshinao; Kasai, Kiyomi

    2006-01-01

    The effects of recombinant human cytokines, including thrombopoietin (TPO), interleukin-3 (IL-3), Flt-3 ligand (FL) and stem cell factor (SCF) on heavy ion-irradiated megakaryocytic progenitor cells isolated from the human placental/umbilical cord blood was evaluated in liquid cultures. The CD34 + cells were exposed with carbon ion beam (linear energy transfer (LET)=50 KeV/μm). The differentiation to megakaryocytes (CD41 + ) and the release of platelets (CD42a + ) were analyzed by flow cytometry. A treatment with TPO and IL-3 potentially induced these population from CD34 + cells on 14 days after exposure of carbon ion beam at 2 Gy such as that of X-ray. The induction of γ-H2AX, a marker of DNA double-strand breaks (DSBs), by carbon ion beam irradiation in CD34 + cells was not enhanced by cytokine treatment such as that of X-ray. These results showed that the promotion of DSBs repair by cytokine was lesser in progenitors to carbon ion beam than X-ray. (author)

  16. Gaining insight into the effects : the supplier perspective

    NARCIS (Netherlands)

    Michiel Steeman; Christiaan de Goeij; Paulien de Graaf-Muller

    2016-01-01

    In this paper we discuss what suppliers can do to get insight into the effects of Reverse Factoring (RF), currently the most used form of Supply Chain Finance (SCF). Even though the usage of RF is increasing, empirical evidence is scarce, especially from the point of view of suppliers.

  17. Dicty_cDB: SHK285 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available ce. 52 4e-09 4 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia m...iltiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 6e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.s

  18. Dicty_cDB: CHR818 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available nce. 52 5e-09 4 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza Salvia miltior...rhiza cDNA 5', mRNA sequence. 54 7e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.

  19. Dicty_cDB: SHA189 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available 2, mRNA sequence. 80 8e-11 1 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Library of Salvia miltiorrhiza S...alvia miltiorrhiza cDNA 5', mRNA sequence. 54 5e-09 3 CV172465 |CV172465.1 rsmsxl

  20. Absorption spectra of trapped holes in anatase TiO2

    DEFF Research Database (Denmark)

    Zawadzki, Pawel

    2013-01-01

    absorption spectroscopy (TAS), but the understanding of the optical absorption due to trapped carriers in TiO2 is incomplete. On the basis of the generalized Δ self-consistent field density functional theory (Δ-SCF DFT) calculations, we attribute the experimentally observed absorption band at 430-550 nm...

  1. Stem cell factor supports migration in canine mesenchymal stem cells.

    Science.gov (United States)

    Enciso, Nathaly; Ostronoff, Luciana L K; Mejías, Guillermo; León, Leticia G; Fermín, María Luisa; Merino, Elena; Fragio, Cristina; Avedillo, Luis; Tejero, Concepción

    2018-03-01

    Adult Mesenchymal Stem Cells (MSC) are cells that can be defined as multipotent cells able to differentiate into diverse lineages, under appropriate conditions. These cells have been widely used in regenerative medicine, both in preclinical and clinical settings. Initially discovered in bone marrow, MSC can now be isolated from a wide spectrum of adult and foetal tissues. Studies to evaluate the therapeutic potential of these cells are based on their ability to arrive to damaged tissues. In this paper we have done a comparative study analyzing proliferation, surface markers and OCT4, SOX9, RUNX2, PPARG genes expression in MSC cells from Bone marrow (BMMSC) and Adipose tissue (ASC). We also analyzed the role of Stem Cell Factor (SCF) on MSC proliferation and on ASCs metalloproteinases MMP-2, MMP-9 secretion. Healthy dogs were used as BMMSC donors, and ASC were collected from omentum during elective ovariohysterectomy surgery. Both cell types were cultured in IMDM medium with or without SCF, 10% Dog Serum (DS), and incubated at 38 °C with 5% CO2. Growth of BMMSCs and ASCs was exponential until 25-30 days. Flow citometry of MSCs revealed positive results for CD90 and negative for CD34, CD45 and MCH-II. Genes were evaluated by RT-PCR and metalloproteinases by zymografy. Our findings indicate morphological and immunological similarities as well as expression of genes from both origins on analyzed cells. Furthermore, SCF did not affect proliferation of MSCs, however it up-regulated MMP-2 and MMP-9 secretion in ASCs. These results suggest that metalloproteinases are possibly essential molecules pivoting migration.

  2. Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

    Science.gov (United States)

    Jia, Weile; Lin, Lin

    2017-10-01

    Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

  3. Speciation of mercury in soil and sediment by selective solvent and acid extraction

    Energy Technology Data Exchange (ETDEWEB)

    Han, Y. [Metara Inc., 1225 East Arques Ave, Sunnyvale, CA (United States); Kingston, H.M.; Boylan, H.M.; Rahman, G.M.M.; Shah, S.; Richter, R.C.; Link, D.D.; Bhandari, S. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA (United States)

    2003-02-01

    In order to characterize the mercury hazard in soil, a sequential extraction scheme has been developed to classify mercury species based on their environmental mobility and/or toxicity for either routine lab analysis or on-site screening purposes. The alkyl mercury species and soluble inorganic species that contribute to the major portion of potential mercury toxicity in the soil are extracted by an acidic ethanol solution (2% HCl+10% ethanol solution) from soil matrices as ''mobile and toxic'' species. A High-Performance Liquid Chromatography (HPLC) system coupled with Inductively Coupled Plasma Mass Spectrometry (ICP-MS) detection has been developed to further resolve the species information into soluble inorganic species (Hg{sup 2+}), methylmercury(II) (MeHg{sup +}) and ethylmercury(II) (EtHg{sup +}) species. Alternatively, these species can be separated into ''soluble inorganic mercury'' and ''alkyl mercury'' sub-categories by Solid-Phase Extraction (SPE). A custom Sulfydryl Cotton Fiber (SCF) material is used as the solid phase medium. Optimization of the SCF SPE technique is discussed. Combined with a direct mercury analyzer (DMA-80), the SCF SPE technique is a promising candidate for on-site screening purposes. Following the ethanol extraction, the inorganic mercury species remaining in soil are further divided into ''semi-mobile'' and ''non-mobile'' sub-categories by sequential acid extractions. The ''semi-mobile'' mercury species include mainly elemental mercury (Hg) and mercury-metal amalgams. The non-mobile mercury species mainly include mercuric sulfide (HgS) and mercurous chloride (Hg{sub 2}Cl{sub 2}). (orig.)

  4. A critical analysis of climatic influences on indoor radon concentrations: Implications for seasonal correction.

    Science.gov (United States)

    Groves-Kirkby, Christopher J; Crockett, Robin G M; Denman, Antony R; Phillips, Paul S

    2015-10-01

    Although statistically-derived national Seasonal Correction Factors (SCFs) are conventionally used to convert sub-year radon concentration measurements to an annual mean, it has recently been suggested that external temperature could be used to derive local SCFs for short-term domestic measurements. To validate this approach, hitherto unanalysed radon and temperature data from an environmentally-stable location were analysed. Radon concentration and internal temperature were measured over periods totalling 1025 days during an overall period of 1762 days, the greatest continuous sampling period being 334 days, with corresponding meteorological data collected at a weather station 10 km distant. Mean daily, monthly and annual radon concentrations and internal temperatures were calculated. SCFs derived using monthly mean radon concentration, external temperature and internal-external temperature-difference were cross-correlated with each other and with published UK domestic SCF sets. Relatively good correlation exists between SCFs derived from radon concentration and internal-external temperature difference but correlation with external temperature, was markedly poorer. SCFs derived from external temperature correlate very well with published SCF tabulations, confirming that the complexity of deriving SCFs from temperature data may be outweighed by the convenience of using either of the existing domestic SCF tabulations. Mean monthly radon data fitted to a 12-month sinusoid showed reasonable correlation with many of the annual climatic parameter profiles, exceptions being atmospheric pressure, rainfall and internal temperature. Introducing an additional 6-month sinusoid enhanced correlation with these three parameters, the other correlations remaining essentially unchanged. Radon latency of the order of months in moisture-related parameters suggests that the principal driver for radon is total atmospheric moisture content rather than relative humidity. Copyright

  5. Simultaneous transcranial direct current stimulation (tDCS) and whole-head magnetoencephalography (MEG): assessing the impact of tDCS on slow cortical magnetic fields.

    Science.gov (United States)

    Garcia-Cossio, Eliana; Witkowski, Matthias; Robinson, Stephen E; Cohen, Leonardo G; Birbaumer, Niels; Soekadar, Surjo R

    2016-10-15

    Transcranial direct current stimulation (tDCS) can influence cognitive, affective or motor brain functions. Whereas previous imaging studies demonstrated widespread tDCS effects on brain metabolism, direct impact of tDCS on electric or magnetic source activity in task-related brain areas could not be confirmed due to the difficulty to record such activity simultaneously during tDCS. The aim of this proof-of-principal study was to demonstrate the feasibility of whole-head source localization and reconstruction of neuromagnetic brain activity during tDCS and to confirm the direct effect of tDCS on ongoing neuromagnetic activity in task-related brain areas. Here we show for the first time that tDCS has an immediate impact on slow cortical magnetic fields (SCF, 0-4Hz) of task-related areas that are identical with brain regions previously described in metabolic neuroimaging studies. 14 healthy volunteers performed a choice reaction time (RT) task while whole-head magnetoencephalography (MEG) was recorded. Task-related source-activity of SCFs was calculated using synthetic aperture magnetometry (SAM) in absence of stimulation and while anodal, cathodal or sham tDCS was delivered over the right primary motor cortex (M1). Source reconstruction revealed task-related SCF modulations in brain regions that precisely matched prior metabolic neuroimaging studies. Anodal and cathodal tDCS had a polarity-dependent impact on RT and SCF in primary sensorimotor and medial centro-parietal cortices. Combining tDCS and whole-head MEG is a powerful approach to investigate the direct effects of transcranial electric currents on ongoing neuromagnetic source activity, brain function and behavior. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.

    Science.gov (United States)

    Banerjee, Amartya S; Lin, Lin; Suryanarayana, Phanish; Yang, Chao; Pask, John E

    2018-06-12

    We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (>1,000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to (1) compute a set of vectors that span the occupied subspace of the Hamiltonian; (2) reduce subspace diagonalization to just partially occupied states; and (3) obtain those states in an efficient, scalable manner via an inner Chebyshev filter iteration. By reducing the necessary computation to just partially occupied states and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 s on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 h (of wall time).

  7. 39 CFR 121.2 - Periodicals.

    Science.gov (United States)

    2010-07-01

    ... 39 Postal Service 1 2010-07-01 2010-07-01 false Periodicals. 121.2 Section 121.2 Postal Service UNITED STATES POSTAL SERVICE POST OFFICE SERVICES [DOMESTIC MAIL] SERVICE STANDARDS FOR MARKET-DOMINANT MAIL PRODUCTS § 121.2 Periodicals. (a) End-to-End. (1) For all SCF turnaround Periodicals properly...

  8. EFSA Panel on Dietetic Products, Nutrition, and Allergies (NDA); Scientific Opinion on the Tolerable Upper Intake Level of calcium

    DEFF Research Database (Denmark)

    Tetens, Inge

    Following a request from the European Commission, the Panel on Dietetic Products, Nutrition and Allergies was asked to re-evaluate the safety in use of calcium. The Panel was requested to consider if the Tolerable Upper Intake Level (UL) for calcium established by the SCF in 2003 (2,500 mg...

  9. Supply chain finance, its practical relevance and strategic value : the supply chain finance essential knowledge series

    NARCIS (Netherlands)

    Ronald de Boer; Michiel Steeman; Matthijs van Bergen

    2015-01-01

    This paper is a deliverable of the research program called SCF 2.0 and supported by TKI-Dinalog1. The foundation setting nature of this paper reflects the ambition of this research project that aims to accele-rate the understanding, development and adoption of supply chain finance models. The goal

  10. Soda-Lime-Silicate Float Glass: A Property Comparison

    Science.gov (United States)

    2017-10-01

    temperature. West Conshohocken (PA): ASTM International; 2012. 4. Quinn GD, Swab JJ . Fracture toughness of glasses as measured by the SCF and SEPB methods...Swab JJ , Patel PJ, Tran X, Gilde L, Luoto E, Gaviola MH, Gott A, Paulson B, Kilczewski S. Equibiaxial flexure strength of glass: influence of glass

  11. The migration and loss of human primordial germ stem cells from the hind gut epithelium towards the gonadal ridge

    DEFF Research Database (Denmark)

    Mamsen, Linn Salto; Brøchner, Christian Beltoft; Byskov, Anne Grete

    2012-01-01

    system in this process. Sixteen human specimens, 5-14 wpc obtained from legal abortions were included. On serial paraffin sections, PGCs were detected immunohistochemically by expression of OCT4 and c-Kit, nerve fibers by ß-III-tubulin and stem cell factor (SCF) as a possible chemoattractive cue for PGC...

  12. Electronic Structure of Low-Dimensional Carbon Π-Systems

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Boukahil, Idris; Qiao, Ruimin

    2016-01-01

    , and the electron hole interaction. For the latter, we develop a simple model that accurately represents a full Delta-self-consistent field (ΔSCF) calculation. The distortion of the LUMO because of its interaction with the C is hole is investigated. These results illustrate the electronic states of prototypical Π...

  13. Dicty_cDB: CHN840 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available 37668.18 Medicago truncatula clone mth2-5f8, complete sequence. 52 2e-09 6 CV164410 |CV164410.1 rsmsx...quence. 54 3e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia miltiorrhiza Salvia mi

  14. Dicty_cDB: CHN414 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available C137668.18 Medicago truncatula clone mth2-5f8, complete sequence. 52 2e-09 5 CV164410 |CV164410.1 rsmsx...sequence. 54 3e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia miltiorrhiza Salvia

  15. Dicty_cDB: CHE174 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available stallinum mRNA for putative vacuolar ATPase subunit 100 kDa subunit (vpha-a gene). 46 1e-10 4 CV164410 |CV164410.1 rsmsx...54 8e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia mil

  16. Dicty_cDB: SHE806 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available one mth2-5f8, complete sequence. 52 7e-09 5 CV164410 |CV164410.1 rsmsxl_003361.y1....scf cDNA Library of Salvia miltiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 7e-09 3 CV172465 |CV172465.1 rsmsx

  17. Dicty_cDB: CHN863 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available 37668.18 Medicago truncatula clone mth2-5f8, complete sequence. 52 2e-09 6 CV164410 |CV164410.1 rsmsx...quence. 54 3e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia miltiorrhiza Salvia mi

  18. Modeling of the 3RS tau protein with self-consistent field method and Monte Carlo simulation

    NARCIS (Netherlands)

    Leermakers, F.A.M.; Jho, Y.S.; Zhulina, E.B.

    2010-01-01

    Using a model with amino acid resolution of the 196 aa N-terminus of the 3RS tau protein, we performed both a Monte Carlo study and a complementary self-consistent field (SCF) analysis to obtain detailed information on conformational properties of these moieties near a charged plane (mimicking the

  19. Prevalence of claw disorders in Dutch dairy cows exposed to several floor systems

    NARCIS (Netherlands)

    Somers, J.G.C.J.; Frankena, K.; Noordhuizen-Stassen, E.N.; Metz, J.H.M.

    2003-01-01

    Claw health was examined in an observational study on Dutch dairy farms with either a slatted floor (SL), slatted floor with manure scraper (SL-SCR), solid concrete floor (SCF), a straw yard (SY), or a zero-grazing feeding system (ZG). Hooves of cows' hind legs were examined for the presence and

  20. Biodiesel production via non-catalytic SCF method and biodiesel fuel characteristics

    International Nuclear Information System (INIS)

    Demirbas, Ayhan

    2006-01-01

    Vegetable oil (m)ethyl esters, commonly referred to as 'biodiesel,' are prominent candidates as alternative Diesel fuels. Biodiesel is technically competitive with or offers technical advantages compared to conventional petroleum Diesel fuel. The vegetable oils, as alternative engine fuels, are all extremely viscous with viscosities ranging from 10 to 20 times greater than that of petroleum Diesel fuel. The purpose of the transesterification process is to lower the viscosity of the oil. Transesterifications of vegetable oils in supercritical methanol are performed without using any catalyst. The most important variables affecting the methyl ester yield during the transesterification reaction are the molar ratio of alcohol to vegetable oil and the reaction temperature. Biodiesel has become more attractive recently because of its environmental benefits. The cost of biodiesel, however, is the main obstacle to commercialization of the product. With cooking oils used as raw material, the viability of a continuous transesterification process and recovery of high quality glycerol as a biodiesel by product are primary options to be considered to lower the cost of biodiesel. Supercritical methanol has a high potential for both transesterification of triglycerides and methyl esterification of free fatty acids to methyl esters for a Diesel fuel substitute. In the supercritical methanol transesterification method, the yield of conversion increases to 95% in 10 min. The viscosity values of vegetable oils are between 27.2 and 53.6 mm 2 /s, whereas those of vegetable oil methyl esters are between 3.59 and 4.63 mm 2 /s. The flash point values of vegetable oil methyl esters are much lower than those of vegetable oils. An increase in density from 860 to 885 kg/m 3 for vegetable oil methyl esters or biodiesels increases the viscosity from 3.59 to 4.63 mm 2 /s. Biodiesel is an environmentally friendly fuel that can be used in any Diesel engine without modification

  1. Supercritical Fluid (SCF) Technologies: Assessment of Applicability to Installation Restoration Processes

    Science.gov (United States)

    1994-03-10

    for the 3 regeneration of activated carbon which had been used for adsorption of pesticides or other I MKO~RT:22SOI.O4~acbva3 -300314𔄃 U * Table 3-3...Dichloroethane Propanol Ethylbenzene Propionic acid I Furfural Trichloroethane Gasoline Trichloroethylene Heptane Toluene Ketones Vinyl acetate Methyl acetate...during extraction from contaminated soil. The polar modifier addition had the further benefit of displacing PAIl molecules at polar adsorption sites on

  2. MLL-ENL cooperates with SCF to transform primary avian multipotent cells

    NARCIS (Netherlands)

    Schulte, Cathleen E.; von Lindern, Marieke; Steinlein, Peter; Beug, Hartmut; Wiedemann, Leanne M.

    2002-01-01

    The MLL gene is targeted by chromosomal translocations, which give rise to heterologous MLL fusion proteins and are associated with distinct types of acute lymphoid and myeloid leukaemia. To determine how MLL fusion proteins alter the proliferation and/or differentiation of primary haematopoietic

  3. 39 CFR 121.1 - First-Class Mail.

    Science.gov (United States)

    2010-07-01

    ... 39 Postal Service 1 2010-07-01 2010-07-01 false First-Class Mail. 121.1 Section 121.1 Postal Service UNITED STATES POSTAL SERVICE POST OFFICE SERVICES [DOMESTIC MAIL] SERVICE STANDARDS FOR MARKET-DOMINANT MAIL PRODUCTS § 121.1 First-Class Mail. (a) For all intra-Sectional Center Facility (SCF) domestic...

  4. 40 CFR 98.173 - Calculating GHG emissions.

    Science.gov (United States)

    2010-07-01

    ... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING Iron and Steel Production § 98.173 Calculating GHG emissions... for the process as specified in paragraphs (b)(1)(i) through (b)(1)(vii) of this section. The... the gaseous fuel (kg/kg-mole). MVC = Molar volume conversion factor (849.5 scf per kg-mole at standard...

  5. Nanotechnology and supercritical fluids | Hamidreza | Journal of ...

    African Journals Online (AJOL)

    Supercritical fluid (SCF) technology has become an important tool of materials processing in the last two decades. Supercritical CO2 and H2O are extensively being used in the preparation of a great variety of nanomaterials. The interest in the preparation and application of nanometer size materials is increasing since they ...

  6. Dicty_cDB: CHP520 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available |AC137668.18 Medicago truncatula clone mth2-5f8, complete sequence. 52 4e-09 6 CV164410 |CV164410.1 rsmsxl_0...A sequence. 54 6e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia miltiorrhiza Salvi

  7. Dicty_cDB: CHK742 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available uncatula clone mth2-5f8, complete sequence. 52 1e-09 6 CV164410 |CV164410.1 rsmsxl_003361.y1.scf cDNA Librar...y of Salvia miltiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 2e-09 3 CV172465 |CV172465.1 rsmsx

  8. Dicty_cDB: CHM217 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available .ab1 QG_EFGHJ lettuce serriola Lactuca sativa cDNA clone QGJ1L02, mRNA sequence. 80 6e-11 1 CV164410 |CV164410.1 rsmsx... 3e-09 3 CV172465 |CV172465.1 rsmsxlre_008717.z1.scf cDNA Library of Salvia milti

  9. Dicty_cDB: SHG537 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available catula clone mth2-5f8, complete sequence. 52 5e-09 5 CV164410 |CV164410.1 rsmsxl_...003361.y1.scf cDNA Library of Salvia miltiorrhiza Salvia miltiorrhiza cDNA 5', mRNA sequence. 54 6e-09 3 CV172465 |CV172465.1 rsmsx

  10. Download this PDF file

    African Journals Online (AJOL)

    ARC-IRENE

    The lack of flexibility in the traditional way of presenting mutton carcasses in Australia and the ... The South African Journal of Animal Science is available online at http://www.sasas.co.za/sajas.asp .... cuts over five fat scores (x) compared to carcass SCF ..... Regulations regarding the classification and marketing of meat.

  11. 40 CFR 98.163 - Calculating GHG emissions.

    Science.gov (United States)

    2010-07-01

    ... = Molecular weight of the gaseous fuel and feedstock (kg/kg-mole). MVC = Molar volume conversion factor (849.5... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING Hydrogen Production § 98.163 Calculating GHG emissions. You... = Volume of the gaseous fuel and feedstock used in month n (scf (at standard conditions of 68 °F and...

  12. 40 CFR 98.33 - Calculating GHG emissions.

    Science.gov (United States)

    2010-07-01

    ...)(2)(ii) of this section. MVC = Molar volume conversion factor (849.5 scf per kg-mole at standard... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING General Stationary Fuel Combustion Sources § 98.33 Calculating... volume of fuel combusted per year, from company records as defined in § 98.6 (express mass in short tons...

  13. Spectroscopic and quantum-chemical investigation of association of ions in acetonitrile - LiX (X=I, ClO4, NCS) systems

    International Nuclear Information System (INIS)

    Semenov, S.G.; Solov'eva, L.A.; Akopyan, S.Kh.

    1995-01-01

    Data on association constants of ions in acetonitrile-salt binary systems, obtained from the data on intensity of IR absorption bands of acetonitrile (Acn) molecules contained in solvate shells of Li + cations, have been analyzed. Using the CCP MO LCAO semiempirical method in the PPDP approximation, electronic structure of acetonitrile molecule and Acn k Li + and Acn m Li + X - complexes has been studied. It is ascertained that relative stability of ionic pairs Acn 3 Li + X - , estimated by the squares of their dipole momenta (characterizing solvation energy) increases in the series X=I, ClO 4 , NCS in agreement with data of spectroscopic experiment, according to which the constant of ion association for LiNCS solution in acetonitrile is much higher than for the systems CH 3 CN-LiI and CH 3 CN-LiClO 4 . 13 refs.,2 figs., 2 tabs.64

  14. The water adsorption on the surfaces of SrMO{sub 3} (M= Ti, Zr, and Hf) crystalline oxides: quantum and classical modelling

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Bandura, A V; Blokhin, E N [Department of Quantum Chemistry, St. Petersburg State University 26 University Ave., Petergoff, St. Petersburg, 198504 (Russian Federation)

    2007-12-15

    Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO{sub 3}, SrZrO{sub 3}, and SrHfO{sub 3} perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites.

  15. The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: quantum and classical modelling

    International Nuclear Information System (INIS)

    Evarestov, R A; Bandura, A V; Blokhin, E N

    2007-01-01

    Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO 3 , SrZrO 3 , and SrHfO 3 perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites

  16. First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

    International Nuclear Information System (INIS)

    Zhukovskii, Yuri F; Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V

    2011-01-01

    The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO 2 NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n 1 ,n 1 )-(n 2 ,n 2 ) or (n 1 ,0)-(n 2 ,0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n 1 and n 2 of the constituent single-walled (SW) nanotubes have been successively varied.

  17. Efficient G0W0 using localized basis sets: a benchmark for molecules

    Science.gov (United States)

    Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

    Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

  18. Performance analysis of next-generation lunar laser retroreflectors

    Science.gov (United States)

    Ciocci, Emanuele; Martini, Manuele; Contessa, Stefania; Porcelli, Luca; Mastrofini, Marco; Currie, Douglas; Delle Monache, Giovanni; Dell'Agnello, Simone

    2017-09-01

    Starting from 1969, Lunar Laser Ranging (LLR) to the Apollo and Lunokhod Cube Corner Retroreflectors (CCRs) provided several tests of General Relativity (GR). When deployed, the Apollo/Lunokhod CCRs design contributed only a negligible fraction of the ranging error budget. Today the improvement over the years in the laser ground stations makes the lunar libration contribution relevant. So the libration now dominates the error budget limiting the precision of the experimental tests of gravitational theories. The MoonLIGHT-2 project (Moon Laser Instrumentation for General relativity High-accuracy Tests - Phase 2) is a next-generation LLR payload developed by the Satellite/lunar/GNSS laser ranging/altimetry and Cube/microsat Characterization Facilities Laboratory (SCF _ Lab) at the INFN-LNF in collaboration with the University of Maryland. With its unique design consisting of a single large CCR unaffected by librations, MoonLIGHT-2 can significantly reduce error contribution of the reflectors to the measurement of the lunar geodetic precession and other GR tests compared to Apollo/Lunokhod CCRs. This paper treats only this specific next-generation lunar laser retroreflector (MoonLIGHT-2) and it is by no means intended to address other contributions to the global LLR error budget. MoonLIGHT-2 is approved to be launched with the Moon Express 1(MEX-1) mission and will be deployed on the Moon surface in 2018. To validate/optimize MoonLIGHT-2, the SCF _ Lab is carrying out a unique experimental test called SCF-Test: the concurrent measurement of the optical Far Field Diffraction Pattern (FFDP) and the temperature distribution of the CCR under thermal conditions produced with a close-match solar simulator and simulated space environment. The focus of this paper is to describe the SCF _ Lab specialized characterization of the performance of our next-generation LLR payload. While this payload will improve the contribution of the error budget of the space segment (MoonLIGHT-2

  19. Blood morphology and the levels of selected cytokines related to hematopoiesis in occupational short-term exposure to lead

    International Nuclear Information System (INIS)

    Dobrakowski, Michał; Boroń, Marta; Czuba, Zenon P.; Birkner, Ewa; Chwalba, Artur; Hudziec, Edyta; Kasperczyk, Sławomir

    2016-01-01

    The aim of the study was to investigate the influence of a short-term exposure to lead on the blood morphology and the levels of selected cytokines related to hematopoiesis in occupationally exposed workers. The study population included 37 males occupationally exposed to lead for 36 to 44 days. Their blood lead level raised from 10.7 ± 7.67 μg/dl at baseline to the level of 49.1 ± 14.1 μg/dl at the end of the study. The level of hemoglobin and values of MCH and MCHC were decreased due to a short-term exposure to lead by 2%, 2%, and 1%, respectively. The counts of WBC, LYM, and MXD increased significantly by 5%, 7%, and 35%. Similarly, the count of PLT increased by 7%, while PDW, MPV, and P-LCR decreased by 6%, 3%, and 9%, respectively. The levels of IL-7, G-CSF, HGF, PDGF AB/BB, SCF, and PECAM-1, decreased significantly by 30%, 33%, 8%, 30%, 25%, and 20%, respectively. A short-term occupational exposure to lead results in a decreased hemoglobin level and increased counts of WBC and PLT. Changes in counts and proportions of different types of leukocytes and decreased values of PLT indices, such as PDW, MPV, and P-LCR, due to the subacute lead-exposure may be associated with lead-induced decreased levels of cytokines related to hematopoiesis, including SCF, G-CSF, IL-7, and PDGF. - Highlights: • Subacute exposure to lead results in a decreased hemoglobin level. • Subacute exposure to lead results in increased counts of WBC and PLT. • Subacute exposure to lead decreases the levels of SCF, G-CSF, IL-7, and PDGF.

  20. The Climate-Agriculture-Modeling and Decision Tool (CAMDT) for Climate Risk Management in Agriculture

    Science.gov (United States)

    Ines, A. V. M.; Han, E.; Baethgen, W.

    2017-12-01

    Advances in seasonal climate forecasts (SCFs) during the past decades have brought great potential to improve agricultural climate risk managements associated with inter-annual climate variability. In spite of popular uses of crop simulation models in addressing climate risk problems, the models cannot readily take seasonal climate predictions issued in the format of tercile probabilities of most likely rainfall categories (i.e, below-, near- and above-normal). When a skillful SCF is linked with the crop simulation models, the informative climate information can be further translated into actionable agronomic terms and thus better support strategic and tactical decisions. In other words, crop modeling connected with a given SCF allows to simulate "what-if" scenarios with different crop choices or management practices and better inform the decision makers. In this paper, we present a decision support tool, called CAMDT (Climate Agriculture Modeling and Decision Tool), which seamlessly integrates probabilistic SCFs to DSSAT-CSM-Rice model to guide decision-makers in adopting appropriate crop and agricultural water management practices for given climatic conditions. The CAMDT has a functionality to disaggregate a probabilistic SCF into daily weather realizations (either a parametric or non-parametric disaggregation method) and to run DSSAT-CSM-Rice with the disaggregated weather realizations. The convenient graphical user-interface allows easy implementation of several "what-if" scenarios for non-technical users and visualize the results of the scenario runs. In addition, the CAMDT also translates crop model outputs to economic terms once the user provides expected crop price and cost. The CAMDT is a practical tool for real-world applications, specifically for agricultural climate risk management in the Bicol region, Philippines, having a great flexibility for being adapted to other crops or regions in the world. CAMDT GitHub: https://github.com/Agro-Climate/CAMDT