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Sample records for akademie vd cesk

  1. Cultural Encounter at Bonn's Akademie Neiderberg.

    ERIC Educational Resources Information Center

    Williams, Eric; Kelz, Heinrich P.

    1987-01-01

    Describes the participation of five Pennsylvania colleges in a summer study program at the Akademie Neiderberg in Bonn, West Germany. The program offers an integrated approach to language instruction and cultural studies that is tailored to fit the specific needs and preparation of its participants. (CB)

  2. VD--Epidemic Among Teenagers. Public Affairs Pamphlet No. 517.

    ERIC Educational Resources Information Center

    Saltman, Jules

    This booklet discusses the venereal disease (VD) epidemic among teenagers. After presenting some basic facts about VD, the effect, treatment, and prevention of both gonorrhea and syphilis is discussed. The booklet then examines statistics concerning gonorrhea and syphilis. It also looks at why the VD epidemic exists and includes discussions on (1)…

  3. [Application of the recombinant protein MOMP(VD2-VD3) from Chlamydia pneumoniae in sero diagnosis].

    PubMed

    Zhou, Zhou; Wu, Yi-mou; Liu, Jie; Chen, Chao-qun; Yang, Ling

    2007-06-01

    To express the recombinant protein MOMP(VD2-VD3) of Chlamydia pneumoniae, and research on the immunocompetence of the MOMP(VD2-VD3) to support serodiagnosis,PCR and gene recombinant technique was used to clone the targeted DNA fragment from a strain AR-39. The recombinant plasmid was induced in E. coli BL21 after having constructed the prokaryotic expression system, then the immunocompetence of the expression product was analyzed by Western blot and indirected ELISA which is based on the animal experimentation. A group of control sera and 126 sera from patients with coronary heart disease were examined by using ELISAs based on the recombinant protein (MOMP(VD2-VD3), and then the results were evaluated comparing with a commercial ELISAs kit. The results of the Western blot and indirected ELISA showed ompA(VD2-VD3) gene inserted in pET30a could express a recombinant protein with the molecular weight of 24kDa in BL21 and specifically reacted with the antibodies against the MOMP. Specific humoral response was elicited after immune the BALB/c mouse with protein and the specific antibody titer was more than 1:20480. Using a panel of control sera, the participation of the recombinant antigen, the sensitivity and the specificity of the indirected ELISAs were 100% respectively. Comparisons between two methods in detecting 126 sero samples, the concordance of two tests was 96.3%. The results reported here show that the recombinant protein with excellent immunocompetence could benefit the research on the serodiagnosis to Chlamydia pneumoniae. PMID:17672316

  4. Hyphopodium-Specific VdNoxB/VdPls1-Dependent ROS-Ca2+ Signaling Is Required for Plant Infection by Verticillium dahliae.

    PubMed

    Zhao, Yun-Long; Zhou, Ting-Ting; Guo, Hui-Shan

    2016-07-01

    Verticillium dahliae is a phytopathogenic fungus obligate in root infection. A few hyphopodia differentiate from large numbers of hyphae after conidia germination on the root surface for further infection. However, the molecular features and role of hyphopodia in the pathogenicity of V. dahliae remain elusive. In this study, we found that the VdPls1, a tetraspanin, and the VdNoxB, a catalytic subunit of membrane-bound NADPH oxidases for reactive oxygen species (ROS) production, were specifically expressed in hyphopodia. VdPls1 and VdNoxB highly co-localize with the plasma membrane at the base of hyphopodia, where ROS and penetration pegs are generated. Mutant strains, VdΔnoxb and VdΔpls1, in which VdPls1 and VdNoxB were deleted, respectively, developed defective hyphpodia incapable of producing ROS and penetration pegs. Defective plasma membrane localization of VdNoxB in VdΔpls1 demonstrates that VdPls1 functions as an adaptor protein for the recruitment and activation of the VdNoxB. Furthermore, in VdΔnoxb and VdΔpls1, tip-high Ca2+ accumulation was impaired in hyphopodia, but not in vegetative hyphal tips. Moreover, nuclear targeting of VdCrz1 and activation of calcineurin-Crz1 signaling upon hyphopodium induction in wild-type V. dahliae was impaired in both knockout mutants, indicating that VdPls1/VdNoxB-dependent ROS was specifically required for tip-high Ca2+ elevation in hyphopodia to activate the transcription factor VdCrz1 in the regulation of penetration peg formation. Together with the loss of virulence of VdΔnoxb and VdΔpls1, which are unable to initiate colonization in cotton plants, our data demonstrate that VdNoxB/VdPls1-mediated ROS production activates VdCrz1 signaling through Ca2+ elevation in hyphopodia, infectious structures of V. dahliae, to regulate penetration peg formation during the initial colonization of cotton roots. PMID:27463643

  5. Hyphopodium-Specific VdNoxB/VdPls1-Dependent ROS-Ca2+ Signaling Is Required for Plant Infection by Verticillium dahliae

    PubMed Central

    Zhao, Yun-Long; Zhou, Ting-Ting; Guo, Hui-Shan

    2016-01-01

    Verticillium dahliae is a phytopathogenic fungus obligate in root infection. A few hyphopodia differentiate from large numbers of hyphae after conidia germination on the root surface for further infection. However, the molecular features and role of hyphopodia in the pathogenicity of V. dahliae remain elusive. In this study, we found that the VdPls1, a tetraspanin, and the VdNoxB, a catalytic subunit of membrane-bound NADPH oxidases for reactive oxygen species (ROS) production, were specifically expressed in hyphopodia. VdPls1 and VdNoxB highly co-localize with the plasma membrane at the base of hyphopodia, where ROS and penetration pegs are generated. Mutant strains, VdΔnoxb and VdΔpls1, in which VdPls1 and VdNoxB were deleted, respectively, developed defective hyphpodia incapable of producing ROS and penetration pegs. Defective plasma membrane localization of VdNoxB in VdΔpls1 demonstrates that VdPls1 functions as an adaptor protein for the recruitment and activation of the VdNoxB. Furthermore, in VdΔnoxb and VdΔpls1, tip-high Ca2+ accumulation was impaired in hyphopodia, but not in vegetative hyphal tips. Moreover, nuclear targeting of VdCrz1 and activation of calcineurin-Crz1 signaling upon hyphopodium induction in wild-type V. dahliae was impaired in both knockout mutants, indicating that VdPls1/VdNoxB-dependent ROS was specifically required for tip-high Ca2+ elevation in hyphopodia to activate the transcription factor VdCrz1 in the regulation of penetration peg formation. Together with the loss of virulence of VdΔnoxb and VdΔpls1, which are unable to initiate colonization in cotton plants, our data demonstrate that VdNoxB/VdPls1-mediated ROS production activates VdCrz1 signaling through Ca2+ elevation in hyphopodia, infectious structures of V. dahliae, to regulate penetration peg formation during the initial colonization of cotton roots. PMID:27463643

  6. Identification and characterization of a pathogenicity-related gene VdCYP1 from Verticillium dahliae

    PubMed Central

    Zhang, Dan-Dan; Wang, Xin-Yan; Chen, Jie-Yin; Kong, Zhi-Qiang; Gui, Yue-Jing; Li, Nan-Yang; Bao, Yu-Ming; Dai, Xiao-Feng

    2016-01-01

    Verticillium dahliae is a phytopathogenic fungus that causes vascular wilt disease in a wide variety of crop plants, thereby causing extensive economic loss. In present study, one V. dahliae T-DNA mutant M01C06 showed the pathogenicity loss on cotton, and the expression of a flanking gene encoding cytochrome P450 monooxygenase (P450, VdCYP1) was strongly repressed. P450s of fungi could affect the fungal pathogenicity by involving in the synthesis of secondary metabolites. However, there was no report about the pathogenic function of P450s in V. dahliae. VdCYP1 gene deletion and complementation experiments confirmed that VdCYP1 was the pathogenicity-related gene in V. dahliae. A comparison of culture supernatants of the VdCYP1 deletion mutants and wild-type strains indicates that at least 14 kinds of secondary metabolites syntheses were affected due to VdCYP1 gene deletion. One of these compounds, sulfacetamide, had the ability to induce the necrosis and wilting symptoms in cotton. Above results indicate that VdCYP1 could participate in pathogenesis by involving the secondary metabolism in V. dahliae, such as the compound sulfacetamide. In conclusion, VdCYP1 acts as an important pathogenicity-related factor to involve in secondary metabolism that likely contributes to the pathogenic process in V. dahliae. PMID:27329129

  7. Identification and characterization of a pathogenicity-related gene VdCYP1 from Verticillium dahliae.

    PubMed

    Zhang, Dan-Dan; Wang, Xin-Yan; Chen, Jie-Yin; Kong, Zhi-Qiang; Gui, Yue-Jing; Li, Nan-Yang; Bao, Yu-Ming; Dai, Xiao-Feng

    2016-01-01

    Verticillium dahliae is a phytopathogenic fungus that causes vascular wilt disease in a wide variety of crop plants, thereby causing extensive economic loss. In present study, one V. dahliae T-DNA mutant M01C06 showed the pathogenicity loss on cotton, and the expression of a flanking gene encoding cytochrome P450 monooxygenase (P450, VdCYP1) was strongly repressed. P450s of fungi could affect the fungal pathogenicity by involving in the synthesis of secondary metabolites. However, there was no report about the pathogenic function of P450s in V. dahliae. VdCYP1 gene deletion and complementation experiments confirmed that VdCYP1 was the pathogenicity-related gene in V. dahliae. A comparison of culture supernatants of the VdCYP1 deletion mutants and wild-type strains indicates that at least 14 kinds of secondary metabolites syntheses were affected due to VdCYP1 gene deletion. One of these compounds, sulfacetamide, had the ability to induce the necrosis and wilting symptoms in cotton. Above results indicate that VdCYP1 could participate in pathogenesis by involving the secondary metabolism in V. dahliae, such as the compound sulfacetamide. In conclusion, VdCYP1 acts as an important pathogenicity-related factor to involve in secondary metabolism that likely contributes to the pathogenic process in V. dahliae. PMID:27329129

  8. Isolation and functional analysis of the pathogenicity-related gene VdPR3 from Verticillium dahliae on cotton.

    PubMed

    Zhang, Ya-Lin; Li, Zhi-Fang; Feng, Zi-Li; Feng, Hong-Jie; Zhao, Li-Hong; Shi, Yong-Qiang; Hu, Xiao-Ping; Zhu, He-Qin

    2015-11-01

    The fungal plant pathogen Verticillium dahliae is the causal agent of vascular wilt, a disease that can seriously diminish cotton fiber yield. The pathogenicity mechanism and the identity of the genes that interact with cotton during the infection process still remain unclear. In this study, we investigated the low-pathogenic, non-microsclerotium-producing mutant vdpr3 obtained in a previous study from the screening of a T-DNA insertional library of the highly virulent isolate Vd080; the pathogenicity-related gene (VdPR3) in wild-type strain Vd080 was cloned. Knockout mutants (ΔVdPR3) showed lower mycelium growth and obvious reduction in sporulation ability without microsclerotium formation. An evaluation of carbon utilization in mutants and wild-type isolate Vd080 demonstrated that mutants-lacking VdPR3 exhibited decreased cellulase and amylase activities, which was restored in the complementary mutants (ΔVdPR3-C) to levels similar to those of Vd080. ΔVdPR3 postponed infectious events in cotton and showed a significant reduction in pathogenicity. Reintroduction of a functional VdPR3 copy into ΔVdPR3-C restored the ability to infect cotton plants. These results suggest that VdPR3 is a multifunctional gene involved in growth development, extracellular enzyme activity, and virulence of V. dahliae on cotton. PMID:25652159

  9. Gravity affects the responsiveness of Runx2 to 1, 25-dihydroxyvitamin D3 (VD3)

    NASA Astrophysics Data System (ADS)

    Guo, Feima; Dai, Zhongquan; Wu, Feng; Liu, Zhaoxia; Tan, Yingjun; Wan, Yumin; Shang, Peng; Li, Yinghui

    2013-03-01

    Bone loss resulting from spaceflight is mainly caused by decreased bone formation, and decreased osteoblast proliferation and differentiation. Transcription factor Runx2 plays an important role in osteoblast differentiation and function by responding to microenvironment changes including cytokine and mechanical factors. The effects of 1, 25-dihydroxyvitamin D3 (VD3) on Runx2 in terms of mechanical competence is far less clear. This study describes how gravity affects the response of Runx2 to VD3. A MC3T3-6OSE2-Luc osteoblast model was constructed in which the activity of Runx2 was reflected by reporter luciferase activity identifed by bone-related cytokines. The results showed that luciferase activity in MC3T3-6OSE2-Luc cells transfected with Runx2 was twice that of the vacant vector. Alkaline phosphatase (ALP) activity was increased in MC3T3-6OSE2-Luc cells by different concentrations of IGF-I and BMP2. MC3T3-6OSE2-Luc cells were cultured under simulated microgravity or centrifuge with or without VD3. In simulated microgravity, luciferase activity was decreased after 48 h of clinorotation culture, but increased in the centrifuge culture. Luciferase activity was increased after VD3 treatment in normal conditions and simulated microgravity, the increase in luciferase activity in simulated microgravity was lower than that in the 1 g condition when simultaneously treated with VD3 and higher than that in the centrifuge condition. Co-immunoprecipitation showed that the interaction between the VD3 receptor (VDR) and Runx2 was decreased by simulated microgravity, but increased by centrifugation. From these results, we conclude that gravity affects the response of Runx2 to VD3 which results from an alteration in the interaction between VDR and Runx2 under different gravity conditions.

  10. VdThit, a Thiamine Transport Protein, Is Required for Pathogenicity of the Vascular Pathogen Verticillium dahliae.

    PubMed

    Qi, Xiliang; Su, Xiaofeng; Guo, Huiming; Qi, Juncang; Cheng, Hongmei

    2016-07-01

    Verticillium dahliae causes a serious wilt disease of important crops and is difficult to control. Few plasma-membrane transport proteins for nutrient acquisition have been identified for this fungus, and their involvement in the disease process is unknown. Here, a plasma-membrane protein, the V. dahliae thiamine transporter protein VdThit, was characterized functionally by deletion of the VdThit gene in V. dahliae. Disruption strains were viable, but growth and conidial germination and production were reduced and virulence was impaired. Interestingly, by supplementing exogenous thiamine, growth, conidiation, and virulence of the VdΔThit mutants were partially restored. Stress-tolerance assays showed that the VdΔThit mutant strains were markedly more susceptible to oxidative stress and UV damage. High-pressure liquid chromatography-mass spectrometry (HPLC-MS) and gas chromatography-mass spectrometry (GC-MS) analyses showed low levels of pyruvate metabolism intermediates acetoin and acetyl coenzyme A (acetyl-CoA) in the VdΔThit mutant strains, suggesting that pyruvate metabolism was suppressed. Expression analysis of VdThit confirmed the importance of VdThit in vegetative growth, reproduction, and invasive hyphal growth. Furthermore, a green fluorescent protein (GFP)-labeled VdΔThit mutant (VdΔThit-7-GFP) was suppressed in initial infection and root colonization, as viewed with light microscopy. Together, these results showed that VdThit plays an indispensable role in the pathogenicity of V. dahliae. PMID:27089469

  11. Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

    SciTech Connect

    Sinha, Debalina; Pavanello, Michele

    2015-08-28

    The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

  12. mBEEF-vdW: Robust fitting of error estimation density functionals

    NASA Astrophysics Data System (ADS)

    Lundgaard, Keld T.; Wellendorff, Jess; Voss, Johannes; Jacobsen, Karsten W.; Bligaard, Thomas

    2016-06-01

    We propose a general-purpose semilocal/nonlocal exchange-correlation functional approximation, named mBEEF-vdW. The exchange is a meta generalized gradient approximation, and the correlation is a semilocal and nonlocal mixture, with the Rutgers-Chalmers approximation for van der Waals (vdW) forces. The functional is fitted within the Bayesian error estimation functional (BEEF) framework [J. Wellendorff et al., Phys. Rev. B 85, 235149 (2012), 10.1103/PhysRevB.85.235149; J. Wellendorff et al., J. Chem. Phys. 140, 144107 (2014), 10.1063/1.4870397]. We improve the previously used fitting procedures by introducing a robust MM-estimator based loss function, reducing the sensitivity to outliers in the datasets. To more reliably determine the optimal model complexity, we furthermore introduce a generalization of the bootstrap 0.632 estimator with hierarchical bootstrap sampling and geometric mean estimator over the training datasets. Using this estimator, we show that the robust loss function leads to a 10 % improvement in the estimated prediction error over the previously used least-squares loss function. The mBEEF-vdW functional is benchmarked against popular density functional approximations over a wide range of datasets relevant for heterogeneous catalysis, including datasets that were not used for its training. Overall, we find that mBEEF-vdW has a higher general accuracy than competing popular functionals, and it is one of the best performing functionals on chemisorption systems, surface energies, lattice constants, and dispersion. We also show the potential-energy curve of graphene on the nickel(111) surface, where mBEEF-vdW matches the experimental binding length. mBEEF-vdW is currently available in gpaw and other density functional theory codes through Libxc, version 3.0.0.

  13. VORFFIP-driven dock: V-D2OCK, a fast and accurate protein docking strategy.

    PubMed

    Segura, Joan; Marín-López, Manuel Alejandro; Jones, Pamela F; Oliva, Baldo; Fernandez-Fuentes, Narcis

    2015-01-01

    The experimental determination of the structure of protein complexes cannot keep pace with the generation of interactomic data, hence resulting in an ever-expanding gap. As the structural details of protein complexes are central to a full understanding of the function and dynamics of the cell machinery, alternative strategies are needed to circumvent the bottleneck in structure determination. Computational protein docking is a valid and valuable approach to model the structure of protein complexes. In this work, we describe a novel computational strategy to predict the structure of protein complexes based on data-driven docking: VORFFIP-driven dock (V-D2OCK). This new approach makes use of our newly described method to predict functional sites in protein structures, VORFFIP, to define the region to be sampled during docking and structural clustering to reduce the number of models to be examined by users. V-D2OCK has been benchmarked using a validated and diverse set of protein complexes and compared to a state-of-art docking method. The speed and accuracy compared to contemporary tools justifies the potential use of VD2OCK for high-throughput, genome-wide, protein docking. Finally, we have developed a web interface that allows users to browser and visualize V-D2OCK predictions from the convenience of their web-browsers. PMID:25763838

  14. VORFFIP-Driven Dock: V-D2OCK, a Fast and Accurate Protein Docking Strategy

    PubMed Central

    Segura, Joan; Marín-López, Manuel Alejandro; Jones, Pamela F.; Oliva, Baldo; Fernandez-Fuentes, Narcis

    2015-01-01

    The experimental determination of the structure of protein complexes cannot keep pace with the generation of interactomic data, hence resulting in an ever-expanding gap. As the structural details of protein complexes are central to a full understanding of the function and dynamics of the cell machinery, alternative strategies are needed to circumvent the bottleneck in structure determination. Computational protein docking is a valid and valuable approach to model the structure of protein complexes. In this work, we describe a novel computational strategy to predict the structure of protein complexes based on data-driven docking: VORFFIP-driven dock (V-D2OCK). This new approach makes use of our newly described method to predict functional sites in protein structures, VORFFIP, to define the region to be sampled during docking and structural clustering to reduce the number of models to be examined by users. V-D2OCK has been benchmarked using a validated and diverse set of protein complexes and compared to a state-of-art docking method. The speed and accuracy compared to contemporary tools justifies the potential use of VD2OCK for high-throughput, genome-wide, protein docking. Finally, we have developed a web interface that allows users to browser and visualize V-D2OCK predictions from the convenience of their web-browsers. PMID:25763838

  15. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    SciTech Connect

    Kevorkyants, Ruslan; Pavanello, Michele; Eshuis, Henk

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  16. [Trade, wars and the venereal disease: VD epidemic and control of Korea in the late nineteenth and early twentieth century].

    PubMed

    Sihn, Kyu-hwan

    2008-12-01

    This paper examines the spread of venereal disease from the Opening of Korea to the early Japanese colonial period. It focuses on the formation and expansion of Japanese settlement in Korea, the influence of wars, and the state control of VD. The Opening of Korea made the foreign settlement, and Japanese licensed prostitution flourished in Japanese settlement. According to the First Annual Report of the Korean Government Hospital (1886) and Gyelimuisa (1887), VD patients occupied 18.3% of outpatients in Jejungwon hospital of Seoul and 8.9% of outpatients in Busan hospital. Directly after the Opening of Korea, Korean people's VD became lesser critical than Japanese people's VD. But the expansion of Japanese settlement and outbreak of two wars such as Sino-Japanese War and Russo-Japanese War made worse Korean people's VD. According to the Residency-General resources (1904-1909), syphilis patients was registered in 0.8-6.6% (average 3.6%). If it add to gonorrhea and chancroid patients which often could not be found out by the naked eyes, the number of VD patients will be increase. Ji Seok-yeong (1855-1935), the earliest smallpox vaccinarian in Korea, asserted the need of VD control. Though he warned men bought sex as well as prostitutes became the main culprit of VD diffusion, he supported licensed prostitution because of realistic possibility. The Great Han Empire (1897-1910) tried to control the lower grade whore, and gathered prostitutes in some area by police power. After Japanese annexation of Korea, while Japanese has gradually decreased in VD patients, Korean has gradually increased in VD patients. PMID:19174628

  17. VdNUC-2, the Key Regulator of Phosphate Responsive Signaling Pathway, Is Required for Verticillium dahliae Infection

    PubMed Central

    Deng, Sheng; Wang, Cai-yue; Zhang, Xin; Wang, Qing; Lin, Ling

    2015-01-01

    In fungal cells, a phosphate (Pi) responsive signaling and metabolism (PHO) pathway regulates Pi-homeostasis. NUC-2/PHO81 and its homologs are one of the most important components in the regulation pathway. In soil-borne phytopathogenic fungus Verticillium dahliae, we identified a Neurospora crassa nuc-2 homolog gene VdNUC-2. VdNUC-2 is composed of 1,018 amino acids, and is highly conserved in tested filamentous fungi. Under conditions of Pi-starvation, compared with the wild-type strain and ectopic complementation strains, the VdNUC-2 knocked out mutants exhibited reduced radial growth, decreased production of conidia and microsclerotia, and were more sensitive to hydrogen peroxide stress. The virulence of VdNUC-2 defective mutants was significantly compromised, and that was unable to be restored by exogenous application of extra Pi. Additionally, the deletion mutants of VdNUC-1, a key transcription factor gene positively controlled by VdNUC-2 in the PHO pathway, showed the similar cultural phenotypes as VdNUC-2 mutants when both of them grew in Pi-limited conditions. However, the virulence of VdNUC-1 mutants was comparable to the wild-type strain. These evidences indicated that the virulence reduction in VdNUC-2 mutants is not due to the interruptions in the PHO pathway or the disturbance of Pi-homeostasis in V. dahliae cytoplasm. VdNUC-2 is not only a crucial gene in the PHO pathway in V. dahliae, but also is required for the full virulence during host-infection. PMID:26670613

  18. VdNUC-2, the Key Regulator of Phosphate Responsive Signaling Pathway, Is Required for Verticillium dahliae Infection.

    PubMed

    Deng, Sheng; Wang, Cai-yue; Zhang, Xin; Wang, Qing; Lin, Ling

    2015-01-01

    In fungal cells, a phosphate (Pi) responsive signaling and metabolism (PHO) pathway regulates Pi-homeostasis. NUC-2/PHO81 and its homologs are one of the most important components in the regulation pathway. In soil-borne phytopathogenic fungus Verticillium dahliae, we identified a Neurospora crassa nuc-2 homolog gene VdNUC-2. VdNUC-2 is composed of 1,018 amino acids, and is highly conserved in tested filamentous fungi. Under conditions of Pi-starvation, compared with the wild-type strain and ectopic complementation strains, the VdNUC-2 knocked out mutants exhibited reduced radial growth, decreased production of conidia and microsclerotia, and were more sensitive to hydrogen peroxide stress. The virulence of VdNUC-2 defective mutants was significantly compromised, and that was unable to be restored by exogenous application of extra Pi. Additionally, the deletion mutants of VdNUC-1, a key transcription factor gene positively controlled by VdNUC-2 in the PHO pathway, showed the similar cultural phenotypes as VdNUC-2 mutants when both of them grew in Pi-limited conditions. However, the virulence of VdNUC-1 mutants was comparable to the wild-type strain. These evidences indicated that the virulence reduction in VdNUC-2 mutants is not due to the interruptions in the PHO pathway or the disturbance of Pi-homeostasis in V. dahliae cytoplasm. VdNUC-2 is not only a crucial gene in the PHO pathway in V. dahliae, but also is required for the full virulence during host-infection. PMID:26670613

  19. Application of vdW-DF Methods to Hydrogen Adsorptions and an Organic Ferroelectric

    NASA Astrophysics Data System (ADS)

    Lee, Kyuho

    2012-02-01

    In recent years, several schemes have been proposed to include van der Waals (vdW) interactions into the framework of density functional theory (DFT). These offer the potential to extend the scope and usefulness of DFT, allowing applications to an entire new class of sparse materials. For finite systems, we validated our non-empirical van der Waals density functionals (vdW-DFs) with respect to very accurate quantum chemical calculations of the potential energy curves (PECs) for small molecular duplexes [1]. For extended systems, however, typical tests focus on comparisons with a few accessible observations, such as binding energy and bond length [1]. In this talk, we present a third approach in which full PECs from accurate experiments are used for the assessment of vdW methods for extended systems [2]. We calculate the PECs of the H2 molecule and light atoms on the (100), (110), and (111) surfaces of Cu. The gas-surface-scattering experiments provide the rich data bank that covers results for the whole shape of the physisorption potentials. We also present an application of vdW-DF2 to an organic ferroelectric, phenazine-chloranilic acid [3]. In spite of extensive experimental efforts to characterize this rare organic material, the origin of the long-range order is unclear and even the ground state structure is not completely determined yet. We study its structure, energetics, ferroelectric properties, structural instability, and the proton-transfer process in it in comparison with PBE results and experiments wherever possible. [4pt]% [1] K. Lee, E. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010). [1pt]% [2] K. Lee, A. K. Kelkkanen, K. Berland, S. Andersson, D. C. Langreth, E. Schr"oder, B. I. Lundqvist, and P. Hyldgaard, Phys. Rev. B 84, 193408 (2011). [1pt]% [3] K. Lee, B. Kolb, T. Thonhauser, D. C. Langreth, and D. Vanderbilt, in preparation.

  20. A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach

    NASA Astrophysics Data System (ADS)

    Hermann, Jan; Bludský, Ota

    2013-07-01

    A system-specific but very accurate density functional theory (DFT) correction scheme is proposed for precise calculations of adsorbent-adsorbate interactions by combining the non-empirical van der Waals density functional (vdW-DF) method and the empirical DFT/CC correction scheme to reach accuracy of the coupled clusters method with single, double and perturbative triple excitations (CCSD(T)). The new approach is applied to small molecules (CH4, CO2, H2, H2O, N2) interacting with silica surfaces and purely siliceous microporous solids. The vdW-DF/CC results for a perfectly reconstructed α-quartz surface are consistent with other dispersion-corrected DFT methods. Corrected for ZPVE, the vdW-DF/CC enthalpies of adsorption in pure-silica zeolite LTA (ΔHads(0 K)) of 3.6 and 5.2 kcal/mol for methane and carbon dioxide, respectively, are in excellent agreement with experimental values of 3.6 and 5.0 kcal/mol. The very high accuracy of the new scheme and its relatively easy use and numerical stability as compared to the earlier DFT/CC scheme offer a straightforward solution for obtaining reliable predictions of adsorption energies.

  1. A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.

    PubMed

    Hermann, Jan; Bludský, Ota

    2013-07-21

    A system-specific but very accurate density functional theory (DFT) correction scheme is proposed for precise calculations of adsorbent-adsorbate interactions by combining the non-empirical van der Waals density functional (vdW-DF) method and the empirical DFT/CC correction scheme to reach accuracy of the coupled clusters method with single, double and perturbative triple excitations (CCSD(T)). The new approach is applied to small molecules (CH4, CO2, H2, H2O, N2) interacting with silica surfaces and purely siliceous microporous solids. The vdW-DF/CC results for a perfectly reconstructed α-quartz surface are consistent with other dispersion-corrected DFT methods. Corrected for ZPVE, the vdW-DF/CC enthalpies of adsorption in pure-silica zeolite LTA (ΔHads(0 K)) of 3.6 and 5.2 kcal/mol for methane and carbon dioxide, respectively, are in excellent agreement with experimental values of 3.6 and 5.0 kcal/mol. The very high accuracy of the new scheme and its relatively easy use and numerical stability as compared to the earlier DFT/CC scheme offer a straightforward solution for obtaining reliable predictions of adsorption energies. PMID:23883018

  2. MADS-Box Transcription Factor VdMcm1 Regulates Conidiation, Microsclerotia Formation, Pathogenicity, and Secondary Metabolism of Verticillium dahliae

    PubMed Central

    Xiong, Dianguang; Wang, Yonglin; Tian, Longyan; Tian, Chengming

    2016-01-01

    Verticillium dahliae, a notorious phytopathogenic fungus, causes vascular wilt diseases in many plant species resulting in devastating yield losses worldwide. Due to its ability to colonize plant xylem and form microsclerotia, V. dahliae is highly persistent and difficult to control. In this study, we show that the MADS-box transcription factor VdMcm1 is a key regulator of conidiation, microsclerotia formation, virulence, and secondary metabolism of V. dahliae. In addition, our findings suggest that VdMcm1 is involved in cell wall integrity. Finally, comparative RNA-Seq analysis reveals 823 significantly downregulated genes in the VdMcm1 deletion mutant, with diverse biological functions in transcriptional regulation, plant infection, cell adhesion, secondary metabolism, transmembrane transport activity, and cell secretion. When taken together, these data suggest that VdMcm1 performs pleiotropic functions in V. dahliae. PMID:27536281

  3. MADS-Box Transcription Factor VdMcm1 Regulates Conidiation, Microsclerotia Formation, Pathogenicity, and Secondary Metabolism of Verticillium dahliae.

    PubMed

    Xiong, Dianguang; Wang, Yonglin; Tian, Longyan; Tian, Chengming

    2016-01-01

    Verticillium dahliae, a notorious phytopathogenic fungus, causes vascular wilt diseases in many plant species resulting in devastating yield losses worldwide. Due to its ability to colonize plant xylem and form microsclerotia, V. dahliae is highly persistent and difficult to control. In this study, we show that the MADS-box transcription factor VdMcm1 is a key regulator of conidiation, microsclerotia formation, virulence, and secondary metabolism of V. dahliae. In addition, our findings suggest that VdMcm1 is involved in cell wall integrity. Finally, comparative RNA-Seq analysis reveals 823 significantly downregulated genes in the VdMcm1 deletion mutant, with diverse biological functions in transcriptional regulation, plant infection, cell adhesion, secondary metabolism, transmembrane transport activity, and cell secretion. When taken together, these data suggest that VdMcm1 performs pleiotropic functions in V. dahliae. PMID:27536281

  4. A long-period Cepheid variable in the starburst cluster VdBH222

    NASA Astrophysics Data System (ADS)

    Clark, J. S.; Negueruela, I.; Lohr, M. E.; Dorda, R.; González-Fernández, C.; Lewis, F.; Roche, P.

    2015-12-01

    Context. Galactic starburst clusters play a twin role in astrophysics, serving as laboratories for the study of stellar physics and also delineating the structure and recent star formation history of the Milky Way. Aims: In order to exploit these opportunities we have undertaken a spectroscopic survey of the red supergiant dominated young massive clusters thought to be present at both near and far ends of the Galactic Bar. Methods: Specifically, multi-epoch observations were employed to identify and investigate stellar variability and its potential role in initiating mass loss amongst the cool super-/hypergiant populations of these aggregates. Results: Significant spectroscopic variability suggestive of radial pulsations was found for the yellow supergiant VdBH 222 #505. Follow-up photometric investigations revealed modulation with a period of ~23.325 d; both timescale and pulsational profile are consistent with a Cepheid classification. Conclusions: #505 is one of the longest period Galactic cluster Cepheids identified to date and hence of considerable use in constraining the bright end of the period/luminosity relation at solar metallicities. In conjunction with extant photometry we infer a distance of ~6 kpc for VdBH222 and an age of ~20 Myr. This results in a moderate reduction in both the integrated cluster mass (~2×104M⊙) and the initial masses of the evolved cluster members (~10 M⊙). As such VdBH222 becomes an excellent test-bed for studying the properties of some of the lowest mass stars observed to undergo type-II supernovae. Moreover, the distance is in tension with a location of VdBH 222 at the far end of the Galactic Bar. Instead a birthsite in the near 3 kpc arm is suggested; providing compelling evidence of extensive recent star formation in a region of the inner Milky Way which has hitherto been thought to be devoid of such activity. Based on observations made at the European Southern Observatory, Paranal, Chile under programs ESO 093.D-0168.

  5. Dose-dependent effects of the caspase inhibitor Q-VD-OPh on different apoptosis-related processes.

    PubMed

    Kuželová, Kateřina; Grebeňová, Dana; Brodská, Barbora

    2011-11-01

    The effects of the pan-caspase inhibitor Q-VD-OPh on caspase activity, DNA fragmentation, PARP cleavage, 7A6 exposition, and cellular adhesivity to fibronectin were analyzed in detail in three different apoptotic systems involving two cell lines (JURL-MK1 and HL60) and two apoptosis inducers (imatinib mesylate and suberoylanilide hydroxamic acid). Q-VD-OPh fully inhibited caspase-3 and -7 activity at 0.05  µM concentration as indicated both by the measurement of the rate of Ac-DEVD-AFC cleavage and anti-caspase immunoblots. Caspase-8 was also inhibited at low Q-VD-OPh concentrations. On the other hand, significantly higher Q-VD-OPh dose (10 µM) was required to fully prevent the cleavage of PARP-1. DNA fragmentation and disruption of the cell membrane functionality (Trypan blue exclusion test) were both prevented at 2 µM Q-VD-OPh while 10 µM inhibitor was needed to inhibit the drug-induced loss of cellular adhesivity to fibronectin which was observed in JURL-MK1 cells. The exposition of the mitochondrial antigen 7A6 occurred independently of Q-VD-OPh addition and may serve to the detection of cumulative incidence of the cells which have initiated the apoptosis. Our results show that Q-VD-OPh efficiency in the inhibition of caspase-3 activity and DNA fragmentation in the whole-cell environment is about two orders of magnitude higher than that of z-VAD-fmk. This difference is not due to a slow permeability of the latter through the cytoplasmic membrane. PMID:21751237

  6. Bioavailability, rheology and sensory evaluation of fat-free yogurt enriched with VD3 encapsulated in re-assembled casein micelles.

    PubMed

    Levinson, Yonatan; Ish-Shalom, Sophia; Segal, Elena; Livney, Yoav D

    2016-03-01

    Vitamin D3 (VD3) deficiency is a global problem. Better ways are needed to enrich foods with this important nutraceutical. VD3 is fat-soluble, hence requiring a suitable vehicle for enriching nonfat foods. Our objectives were to assess the bioavailability of VD3, from fat-free yogurt, in re-assembled casein micelles (rCMs) compared to that in polysorbate-80 (PS80/Tween-80) a commonly used synthetic emulsifier, and to assess and compare their rheology and palatability. We enriched fat-free yogurt with VD3 loaded into either rCM (VD3-rCMs) or PS80 (VD3-PS80). In vivo VD3 bioavailability was evaluated by a large randomized, double blind, placebo-controlled clinical trial, measuring serum 25(OH)D increase in subjects who consumed fat-free yogurt with 50,000 IU of either VD3-rCM, VD3-PS80, or VD3-free placebo yogurt. Both VD3-rCM and VD3-PS80 increased the serum 25(OH)D levels by ∼8 ng ml(-1) and no significant differences in mean 25(OH)D levels were observed, evidencing the fact that VD3 bioavailability in rCM was as high as that in the synthetic emulsifier. VD3-rCM yogurt had a higher viscosity than VD3-PS80 yogurt. In sensory evaluations, panelists were able to discern between VD3-rCM and VD3-PS80 yogurt, and showed a dislike for PS80 yogurt, compared to rCM or the unenriched control. These results complement our past results showing higher protection against thermal treatment, UV irradiation, and deterioration during shelf life, conferred to hydrophobic nutraceuticals by rCM compared to that by the synthetic surfactant or to the unprotected bioactive, in showing the advantageous use of rCM over the synthetic emulsifier as a delivery system for the enrichment of food with VD3 and other hydrophobic nutraceuticals. PMID:26878710

  7. van der Waals Density Functional Theory vdW-DFq for Semihard Materials

    NASA Astrophysics Data System (ADS)

    Peng, Qing; de, Suvranu

    There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials includes energetic materials, molecular crystals, layered materials, and van der Waals crystals. The integrity and mechanical stability are mainly determined by the interactions between instantaneously induced dipoles, the so called London dispersion force or van der Waals force. It is challenging to accurately model the structural and mechanical properties of these semihard materials in the frame of density functional theory where the non-local correlation functionals are not well known. Here we propose a van der Waals density functional named vdW-DFq to accurately model the density and geometry of semihard materials. Using β-cyclotetramethylene tetranitramine as a prototype, we adjust the enhancement factor of the exchange energy functional with generalized gradient approximations. We find this method to be simple and robust over a wide tuning range when calibrating the functional on-demand with experimental data. With a calibrated value q = 1 . 05 , the proposed vdW-DFq method shows good performance in predicting the geometries of 11 common energetic material molecular crystals and 3 typical layered van der Waals crystals. The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # HDTRA1-13-1-0025.

  8. VdBH 222: a starburst cluster in the inner Milky Way⋆

    NASA Astrophysics Data System (ADS)

    Marco, A.; Negueruela, I.; González-Fernández, C.; Maíz Apellániz, J.; Dorda, R.; Clark, J. S.

    2014-07-01

    Context. It has been suggested that the compact open cluster VdBH 222 is a young massive distant object. Aims: We set out to characterise VdBH 222 using a comprehensive set of multi-wavelength observations. Methods: We obtained multi-band optical (UBVR) and near-infrared (JHKS) photometry of the cluster field, as well as multi-object and long-slit optical spectroscopy for a large sample of stars in the field. We applied classical photometric analysis, as well as more sophisticated methods using the CHORIZOS code, to determine the reddening to the cluster. We then plotted dereddened HR diagrams and determined cluster parameters via isochrone fitting. Results: We have identified a large population of luminous supergiants confirmed as cluster members via radial velocity measurements. We find nine red supergiants (plus one other candidate) and two yellow supergiants. We also identify a large population of OB stars. Ten of them are bright enough to be blue supergiants. The cluster lies behind ≈7.5 mag of extinction for the preferred value of RV = 2.9. Isochrone fitting allows for a narrow range of ages between 12 and 16 Ma. The cluster radial velocity is compatible with distances of ~6 and ~10 kpc. The shorter distance is inconsistent with the age range and Galactic structure. The longer distance implies an age ≈ 12 Ma and a location not far from the position where some Galactic models place the far end of the Galactic bar. Conclusions: VdBH 222 is a young massive cluster with a likely mass >20 000 M⊙. Its population of massive evolved stars is comparable to that of large associations, such as Per OB1. Its location in the inner Galaxy, presumably close to the end of the Galactic bar, adds to the increasing evidence for vigorous star formation in the inner regions of the Milky Way. Partially based on observations collected at the European Organisation for Astronomical Research in the Southern Hemisphere, Chile (ESO 089.D-0332, ESO 081.D-0812) and the Australian

  9. van der Waals forces in density functional theory: a review of the vdW-DF method

    SciTech Connect

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  10. van der Waals forces in density functional theory: a review of the vdW-DF method

    DOE PAGESBeta

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

  11. Effect of Substrate Chemistry on the Adsorption of Olympicene Radical: A vdW inclusive DFT study

    NASA Astrophysics Data System (ADS)

    Kara, Jeronimo; Yildirim, Handan; Kara, Abdelkader

    2015-03-01

    We investigate the effects of surface chemistry on the adsorption characteristics of the Olympicene radical on Au and Pt(111) surfaces using vdW inclusive density functional theory (DFT) employing the optimized vdW-DF and vdW-DF2 methods. Adsorption characteristics such as adsorption energy, adsorption geometry, electronic structure, charge transfer, and charge redistribution will be presented. The effect of substrate electronic structure on the nature of bonding will be discussed. Comparison on the nature of bonding will be presented with our previously reported results on the adsorption of Olympicene radical on Cu(111) to provide a more complete picture. Work supported by the U.S. Department of Energy Basic Energy Science under Contract No. DE-FG02-11ER16243.

  12. Comparison of thirty-seven strains of Vd-3 bacteria with Agrobacterium radiobacter: morphological and physiological observations.

    PubMed Central

    Riley, P S; Weaver, R E

    1977-01-01

    Thirty-seven cultures of Vd-3 bacteria, isolated from clinical specimens, were characterized morphologically and physiologically. The cultures produced positive reactions when tested for oxidase, urease, nitrate reduction, phenylalanine deaminase, oxidative metabolism of carbohydrate substrates, and 3-ketolactose production. These peritrichously flagellated microorganisms were isolated primarily from the respiratory tract. When compared to authentic strains of Agrobacterium, they appeared to be most similar to A. radiobacter. Gas-liquid chromatography of trimethylsilyl derivatives of whole-cell hydrolysates of some of the Vd-3 strains and A. radiobacter yielded nearly identical elution patterns. The Vd-3 cultures were identified as probable strains of A. radiobacter. A method is presented for differentiating cultures of A. radiobacter from other similar bacteria encountered in clinical specimens. Although these bacteria rarely occur in clinical specimens, the clinical microbiologist should be familiar withe their outstanding characteristics. Images PMID:845244

  13. ThP05 Biogeneration of Volatile Selenium Compounds in Biosolids/Biofuels and Quantification by VD/GC/ICPMS

    EPA Science Inventory

    A noval analytical approach that uses VD/GC/ICPMS for the on-line extraction and quantificationof volatile organopmetalloids is described. Several species of arsenic, selenium, antimony, bismuth and tellurium are amenable to this technique. Preliminary results of a study on the...

  14. Graphene-based vdW heterostructure Induced High-efficiency Thermoelectric Devices

    NASA Astrophysics Data System (ADS)

    Liang, Shijun; Ang, Lay Kee

    Thermoelectric material (TE) can convert the heat into electricity to provide green energy source and its performance is characterized by a figure of merit (ZT) parameter. Traditional TE materials only give ZT equal to around 1 at room temperature. But, it is believed that materials with ZT >3 will find wide applications at this low temperature range. Prior studies have implied that the interrelation between electric conductivity and lattice thermal conductivity renders the goal of engineering ZT of bulk materials to reach ZT >3. In this work, we propose a high-efficiency van del Waals (vdW) heterostructure-based thermionic device with graphene electrodes, which is able to harvest wasted heat (around 400K) based on the newly established thermionic emission law of graphene electrodes instead of Seebeck effect, to boost the efficiency of power generation over 10% around room temperature. The efficiency can be above 20% if the Schottky barrier height and cross-plane lattice thermal conductivity of transition metal dichacogenides (TMD) materials can be fine-engineered. As a refrigerator at 260 K, the efficiency is 50% to 80% of Carnot efficiency. Finally, we identify two TMD materials as the ideal candidates of graphene/TMD/graphene devices based on the state-of-art technology.

  15. A general optimization method applied to a vdW-DF functional for water

    NASA Astrophysics Data System (ADS)

    Fritz, Michelle; Soler, Jose M.; Fernandez-Serra, Marivi

    In particularly delicate systems, like liquid water, ab initio exchange and correlation functionals are simply not accurate enough for many practical applications. In these cases, fitting the functional to reference data is a sensible alternative to empirical interatomic potentials. However, a global optimization requires functional forms that depend on many parameters and the usual trial and error strategy becomes cumbersome and suboptimal. We have developed a general and powerful optimization scheme called data projection onto parameter space (DPPS) and applied it to the optimization of a van der Waals density functional (vdW-DF) for water. In an arbitrarily large parameter space, DPPS solves for vector of unknown parameters for a given set of known data, and poorly sampled subspaces are determined by the physically-motivated functional shape of ab initio functionals using Bayes' theory. We present a new GGA exchange functional that has been optimized with the DPPS method for 1-body, 2-body, and 3-body energies of water systems and results from testing the performance of the optimized functional when applied to the calculation of ice cohesion energies and ab initio liquid water simulations. We found that our optimized functional improves the description of both liquid water and ice when compared to other versions of GGA exchange.

  16. Surface composition and dynamical evolution of two retrograde objects in the outer solar system: 2008 YB3 and 2005 VD

    NASA Astrophysics Data System (ADS)

    Pinilla-Alonso, N.; Alvarez-Candal, A.; Melita, M. D.; Lorenzi, V.; Licandro, J.; Carvano, J.; Lazzaro, D.; Carraro, G.; Alí-Lagoa, V.; Costa, E.; Hasselmann, P. H.

    2013-02-01

    Most of the objects in the trans-Neptunian belt (TNb) and related populations move in prograde orbits with low eccentricity and inclination. However, the list of icy minor bodies moving in orbits with an inclination above 40° has increased in recent years. The origin of these bodies, and in particular of those objects in retrograde orbits, is not well determined, and different scenarios are considered, depending on their inclination and perihelion. In this paper, we present new observational and dynamical data of two objects in retrograde orbits, 2008 YB3 and 2005 VD. We find that the surface of these extreme objects is depleted of ices and does not contain the "ultra-red" matter typical of some Centaurs. Despite small differences, these objects share common colors and spectral characteristics with the Trojans, comet nuclei, and the group of grey Centaurs. All of these populations are supposed to be covered by a mantle of dust responsible for their reddish-to-neutral color. To investigate if the surface properties and dynamical evolution of these bodies are related, we integrate their orbits for 108 years to the past. We find a remarkable difference in their dynamical evolutions: 2005 VD's evolution is dominated by a Kozai resonance with planet Jupiter while that of 2008 YB3 is dominated by close encounters with planets Jupiter and Saturn. Our models suggest that the immediate site of provenance of 2005 VD is the in the Oort Cloud, whereas for 2008 YB3 it is in the trans-Neptunian region. Additionally, the study of their residence time shows that 2005 VD has spent a larger lapse of time moving in orbits in the region of the giant planets than 2008 YB3. Together with the small differences in color between these two objects, with 2005 VD being more neutral than 2008 YB3, this fact suggests that the surface of 2005 VD has suffered a higher degree of processing, which is probably related to cometary activity episodes. Partially based on observations made with ESO

  17. Adsorption of pentacene on (100) vicinal surfaces: role of coordination, surface chemistry and vdWs effects

    NASA Astrophysics Data System (ADS)

    Matos, Jeronimo; Kara, Abdelkader

    2015-03-01

    In contrast to low miller index surfaces, vicinal surfaces are characterized by steps and step edges that not only present an interesting atomic landscape for the adsorption organic molecules, but also a unique electronic structure resulting in part from the low coordinated atoms at the step edges. The adsorption of pentacene on the stepped (511), (711), (911) surfaces (respectively 3, 4 and 5-atom wide terraces) of Cu and Ag (coinage transition metals); Pt (reactive transition metal); and Ni (reactive, magnetic transition metal) are studied using density functional theory, in order to investigate the support effects arising from differing surface chemistry. We compare the adsorption energy, adsorption geometry and electronic structure predicted by the PBE functional with those obtained from one of the optimized vdW-DF methods: optB88-vdW. Work supported by the U.S. Department of Energy Basic Energy Science under Contract No. DE-FG02-11ER16243.

  18. Blood flow and Vd (water): both biomarkers required for interpreting the effects of vascular targeting agents on tumor and normal tissue.

    PubMed

    Kötz, Barbara; West, Catharine; Saleem, Azeem; Jones, Terry; Price, Patricia

    2009-02-01

    Positron emission tomography studies with oxygen-15-labeled water provide in vivo quantitative tissue perfusion variables-blood flow and fractional volume of distribution of water [V(d) (water)]. To investigate the relationship between perfusion variables and the effect of vascular-targeting agents on vasculature, we measured tissue perfusion in tumors, spleen, kidney, and liver before and after treatment with combretastatin-A4-phosphate, a combination of nicotinamide and carbogen (N/C), and interferon (IFN). We observed that mean tumor blood flow and V(d) (water) was lower than in kidney, liver, and spleen at baseline. Blood flow and V(d) (water) were related in tumor (r = 0.62; P = 0.004) at baseline, but not in other normal tissues evaluated, where minimal variations in V(d) (water) were observed over a wide range of blood flow. Despite the relationship between blood flow and V(d) (water) in tumors before intervention, vascular-targeting agent-induced changes in these perfusion variables were not correlated. In contrast, changes in blood flow and V(d) (water) correlated in kidney and spleen after N/C and in kidney after combretastatin-A4-phosphate. The close relation between blood flow and V(d) (water) in tumors but not normal tissue may reflect barriers to fluid exchange in tumors because of necrosis and/or increased interstitial fluid pressure and underlies the importance and interdependence of these positron emission tomography perfusion variables under these conditions. As blood flow and V(d) (water) signify different aspects of tissue perfusion, the differential effects of interventions on both variables, flow and V(d) (water), should therefore be reported in future studies. PMID:19208824

  19. Structural, energetic and electrical properties of encapsulation of penicillamine drug into the CNTs based on vdW-DF perspective

    NASA Astrophysics Data System (ADS)

    Khorsand, Ameneh; Jamehbozorgi, Saeid; Ghiasi, Reza; Rezvani, Mahyar

    2015-08-01

    First-principles van der Waals density functional (vdW-DF) calculation using GGA/PBE functional and DZP basis set implemented in the SIESTA package was carried out to investigation the encapsulation of penicillamine drug into the both armchair and zigzag single wall carbon nanotubes (SWCNTs). The results reveal that the drug encapsulated inside the CNT cavity is weakly bounded. The obtained results of binding energies indicated that incorporation of drug is favored inside the zigzag SWCNTs compared with armchair counterparts. We address here the role of vdW interaction for penicillamine drug when inclusion in the CNTs. It worth mentioning that encapsulation of vdW forces can be effects on the binding properties. The electronic structures and Mulliken charge population are analysed for the energetically most favorable complexes which shows that encapsulated penicillamine changes slightly the electronic properties of SWCNTs and trivial charges are transferred from drug to CNTs during encapsulation process. Global reactivity descriptor values such as electronegativity (χ), global hardness (η), global softness (S), electronic chemical potential (μ), and electrophilicity index (ω) were calculated. We anticipated that these findings supply the new way and value information for help in the experimental study and future applications.

  20. The mitogen-activated protein kinase gene, VdHog1, regulates osmotic stress response, microsclerotia formation and virulence in Verticillium dahliae.

    PubMed

    Wang, Yonglin; Tian, Longyan; Xiong, Dianguang; Klosterman, Steven J; Xiao, Shuxiao; Tian, Chengming

    2016-03-01

    The fungus Verticillium dahliae has gained worldwide notoriety as a destructive plant pathogen, causing vascular wilt diseases on diverse plant species. V. dahliae produces melanized resting bodies, known as microsclerotia, which can survive for 15years in the soil, and are thus critically important in its disease cycle. However, the molecular mechanisms that underpin microsclerotia formation, survival, and germination remain poorly understood. In this study, we observed that deletion of VdHog1 (ΔVdHog1), encoding a homolog of a high-osmolarity glycerol (HOG) response mitogen-activated protein kinase, displayed decreased numbers of melanized microsclerotia in culture, heightened sensitivity to hyperosmotic stress, and increased resistance to the fungicide fludioxonil. Through RNA-Seq analysis, we identified 221 genes differentially expressed in the ΔVdHog1 strain. Interestingly, the expression levels of genes involved in melanin biosynthesis, as well as the hydrophobin gene VDH1, involved in the early stage of microsclerotia formation, were significantly decreased in the ΔVdHog1 strains relative to the wild-type expression levels. The ΔVdHog1 strains exhibited decreased virulence relative to the wild type strain on smoke tree seedlings. These results indicate that VdHog1 regulates hyperosmotic stress responses in V. dahliae, and establishes the Hog1-mediated pathway as a target to further probe the up- and downstream processes that regulate asexual development in this fungus. PMID:26812120

  1. VdCYC8, Encoding CYC8 Glucose Repression Mediator Protein, Is Required for Microsclerotia Formation and Full Virulence in Verticillium dahliae

    PubMed Central

    Li, Zhi-Fang; Liu, Yi-Jie; Feng, Zi-Li; Feng, Hong-Jie; Klosterman, Steven J.; Zhou, Fang-Fang; Zhao, Li-Hong; Shi, Yong-Qiang; Zhu, He-Qin

    2015-01-01

    Verticillium dahliae is the primary causal agent for Verticillium wilt disease on a diverse array of economically important crops, including cotton. In previous research, we obtained the low-pathogenicity mutant T286 from the T-DNA insertional mutant library of the highly virulent isolate Vd080 derived from cotton. In this study, the target disrupted gene VdCYC8 was identified by TAIL-PCR, encoding a homolog of CYC8 proteins involved in glucose repression. The deletion mutant ΔCYC8 exhibited several developmental deficiencies, including reduced microsclerotia formation, reduced sporulation, and slower growth. Moreover, compared with the wild type strain Vd080, the pathogenicity of strain ΔCYC8 was significantly decreased on cotton seedlings. However, the complementary mutants ΔCYC8-C led to restoration of the wild type phenotype or near wild type levels of virulence on cotton. Interestingly, pathogenicity of the strains was correlated with VdCYC8 gene expression levels in complemented mutants. Gene expression analyses in the wild type strain Vd080, the ΔCYC8-45 strain, and complemented strain ΔCYC8-C26 indicated that VdCYC8 regulates the transcription levels of several genes in V. dahliae that have roles in melanin and production. PMID:26633180

  2. VizieR Online Data Catalog: Photometry of VdBH 222 stars and field stars (Marco+, 2014)

    NASA Astrophysics Data System (ADS)

    Marco, A.; Negueruela, I.; Gonzalez-Fernandez, C.; Maiz Apellaniz, J.; Dorda, R.; Clark, J. S.

    2014-05-01

    We obtained UBVR photometry of VdBH 222 using the ESO Faint Object Spectrograph and Camera (EFOSC2) on the NTT on the night of 24 June 2012. The instrument was equipped with CCD#40, which is a Loral/Lesser, thinned, AR-coated, UV-flooded, and MPP chip that is controlled by ESO-FIERA. It covers a field of view of and 4.1'x4.1' and has a pixel scale of 0.12". The JHK images were obtained using the Son OF Isaac (SOFI) near-IR spectrograph and camera on the NTT on 13 July 2008, equipped with a CCD providing a pixel scale of 0.288arcsec and an field of view of 4.92x4.95' (4 data files).

  3. Lightcurve Photometry of NEAs 4450 Pan, (170891) 2004 TY16 2002 RC118, and 2007 VD12

    NASA Astrophysics Data System (ADS)

    Carbognani, Alberto

    2008-09-01

    Lightcurve periods and amplitudes are reported for Amor asteroid (170891) 2004 TY16 (P = 2.795 ± 0.002 h; A = 0.2 ± 0.02 mag), Amor asteroid 2002 RC118 (P = 9.98 ± 0.02 h; A = 0.4 ± 0.03 mag), and Apollo PHA 2007 VD12 (P = 7.418 ± 0.005 h; A = 0.6 ± 0.05 mag). For 4450 Pan it was not possible to establish a period, but we were able to determine color indices, absolute magnitude, and diameter. A search for a cometary activity of 2002 RC118 was made with negative results.

  4. The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)

    NASA Astrophysics Data System (ADS)

    Thirumalai, Hari; Kitchin, John R.

    2016-08-01

    Adsorption, a fundamental process in heterogeneous catalysis is known to be dependent on the adsorbate-adsorbate and surface-adsorbate bonds. van der Waals (vdW) interactions are one of the types of interactions that have not been examined thoroughly as a function of adsorbate coverage. In this work we quantify the vdW interactions for atomic adsorbates on late transition metal surfaces, and determine how these long range forces affect the coverage dependent adsorption energies. We calculate the adsorption energies of carbon, nitrogen, oxygen, sulfur, fluorine, bromine and chlorine species on Pt(111) and Pd(111) at coverages ranging from 1/4 to 1 ML using the BEEF-vdW functional. We observe that adsorption energies remain coverage dependent, and this coverage dependence is shown to be statistically significant. vdW interactions are found to be coverage dependent, but more significantly, they are found to be dependent on molecular properties such as adsorbate size, and consequently, correlate with the adsorbate effective nuclear charge. We observe that these interactions account for a reduction in the binding energy of the system, due to the destabilizing attractive interactions between the adsorbates which weaken its bond with the surface.

  5. VdCYC8, encoding CYC8 glucose repression mediator protein, is required for microsclerotia formation and full virulence in Verticillium dahliae

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Verticillium dahliae is the primary causal agent for Verticillium wilt disease on a diverse array of economically important crops, including cotton. In previous research, we screened a T-DNA insertional mutant library of the highly virulent isolate Vd080 derived from cotton. In this study, the targ...

  6. Hydrogen Sulfide Prevents Synaptic Plasticity from VD-Induced Damage via Akt/GSK-3β Pathway and Notch Signaling Pathway in Rats.

    PubMed

    Liu, Chunhua; Xu, Xiaxia; Gao, Jing; Zhang, Tao; Yang, Zhuo

    2016-08-01

    Our previous study has demonstrated that hydrogen sulfide (H2S) attenuates neuronal injury induced by vascular dementia (VD) in rats, but the mechanism is still poorly understood. In this study, we aimed to investigate whether the neuroprotection of H2S was associated with synaptic plasticity and try to interpret the potential underlying mechanisms. Adult male Wistar rats were suffered the ligation of bilateral common carotid arteries. At 24 h after surgery, rats were administered intraperitoneally with sodium hydrosulfide (NaHS, 5.6 mg·kg(-1)·day(-1)), a H2S donor, for 3 weeks in the VD+NaHS group and treated intraperitoneally with saline in the VD group respectively. Our results demonstrated that NaHS significantly decreased the level of glutamate. It obviously ameliorated cognitive flexibility as well as the spatial learning and memory abilities by Morris water maze. Moreover, NaHS significantly improved the long-term depression (LTD), and was able to elevate the expression of N-methyl-D-aspartate receptor subunit 2A, which plays a pivotal role in synaptic plasticity. Interestingly, NaHS decreased the phosphorylation of Akt, and it could maintain the activity of glycogen synthase kinase-3β (GSK-3β). Surprisingly, NaHS triggered the canonical Notch pathway by increasing expressions of Jagged-1 and Hes-1. These findings suggest that NaHS prevents synaptic plasticity from VD-induced damage partly via Akt/GSK-3β pathway and Notch signaling pathway.Hydrogen sulfide modulated the ratio of NMDAR 2A/2B and improved the synaptic plasticity via Akt/GSK-3β pathway and Notch signaling pathway in VD rats. PMID:26208699

  7. A cupin domain-containing protein with a quercetinase activity (VdQase) regulates Verticillium dahliae's pathogenicity and contributes to counteracting host defenses

    PubMed Central

    El Hadrami, Abdelbasset; Islam, Md. Rashidul; Adam, Lorne R.; Daayf, Fouad

    2015-01-01

    We previously identified rutin as part of potato root responses to its pathogen Verticillium dahliae. Rutin was directly toxic to the pathogen at doses greater than 160 μM, a threshold below which many V. dahliae pathogenicity-related genes were up-regulated. We identified and characterized a cupin domain-containing protein (VdQase) with a dioxygenase activity and a potential role in V. dahliae-potato interactions. The pathogenicity of VdQase knock-out mutants generated through Agrobacterium tumefasciens-mediated transformation was significantly reduced on susceptible potato cultivar Kennebec compared to wild type isolates. Fluorescence microscopy revealed a higher accumulation of flavonols in the stems of infected potatoes and a higher concentration of rutin in the leaves in response to the VdQase mutants as compared to wild type isolates. This, along with the HPLC characterization of high residual and non-utilized quercetin in presence of the knockout mutants, indicates the involvement of VdQase in the catabolism of quercetin and possibly other flavonols in planta. Quantification of Salicylic and Jasmonic Acids (SA, JA) in response to the mutants vs. wild type isolates revealed involvement of VdQase in the interference with signaling, suggesting a role in pathogenicity. It is hypothesized that the by-product of dioxygenation 2-protocatechuoylphloroglucinolcarboxylic acid, after dissociating into phloroglucinol and protocatechuoyl moieties, becomes a starting point for benzoic acid and SA, thereby interfering with the JA pathway and affecting the interaction outcome. These events may be key factors for V. dahliae in countering potato defenses and becoming notorious in the rhizosphere. PMID:26113857

  8. First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene.

    PubMed

    Khosravi, Azadeh; Fereidoon, Abdolhosein; Ahangari, Morteza Ghorbanzadeh; Ganji, Masoud Darvish; Emami, Seyede Negar

    2014-05-01

    Ab initio vdW calculations with the DFT level of theory were used to investigate hydrogen (H₂) adsorption on Pt-adsorbed graphene (Pt-graphene). We have explored the most energetically favorable sites for single Pt atom adsorption on the graphene surface. The interaction of H₂ with the energetically favorable Pt-graphene system was then investigated. We found that H₂ physisorbs on pristine graphene with a binding energy of -0.05 eV, while the binding energy is enhanced to -1.98 eV when H₂ binds Pt-adsorbed graphene. We also found that up to four H₂ molecules can be adsorbed on the Pt-graphene system with a -0.74 eV/H₂ binding energy. The effect of graphene layer stretching on the Pt-graphene capacity/ability for hydrogen adsorption was evaluated. Our results show that the number of H₂ molecules adsorbed on the Pt-graphene surface rises to six molecules with a binding energy of approximately -0.29 eV/H₂. Our first-principles results reveal that the Young's modulus was slightly decreased for Pt adsorption on the graphene layer. The first-principles calculated Young's modulus for the H₂-adsorbed Pt-graphene system demonstrates that hydrogen adsorption can dramatically increase the Young's modulus of such systems. As a result, hydrogen adsorption on the Pt-graphene system might enhance the substrate strength. PMID:24777315

  9. [Down-regulation of p38 MAPK and collagen by 1, 25-(OH)2-VD3 in rat models of diabetic nephropathy].

    PubMed

    Xie, Xianhui; Li, Zhengsheng; Pi, Mingjing; Wu, Jing; Zeng, Wen; Zuo, Li; Zha, Yan

    2016-07-01

    Objective To investigate the effect of 1, 25-(OH)2-VD3 on collagen type III (Col3), collagen type IV (Col4) and p38 mitogen-activated protein kinase (p38 MAPK) in rat models of type 2 diabetic nephropathy, and explore the relationships of p38MAPK with Col3 and Col4. Methods Rat models of type 2 diabetic nephropathy were induced by streptozocin (STZ, 30 mg/kg) combined with high-glucose-and-fat diet. Sixty rats were randomly divided into control group, model group, 1, 25-(OH)2-VD3 treatment group [given 1, 25-(OH)2-VD3 6 ng/(100 g.d) after modeling] and insulin group (given 2-3 U insulin after modeling). After 8 weeks' intervention, serum creatinine (Scr), blood urea nitrogen (BUN) and 24-hour proteinuria were detected in all groups. Periodic acid-Schiff (PAS) staining was used to observe the kidney pathological changes, and immunohistochemical staining and Western blotting were performed to determine p38 MAPK Col3 and Col4 expressions in rat renal interstitium. Spearman method was applied to the correlation analysis. Results Compared with the model group, blood glucose, Scr, BUN, 24-hour proteinuria and impaired renal interstitial area were all reduced in the 1, 25-(OH)2-VD3 treatment group and the insulin group. Compared with the control group, the expressions of Col3, Col4 and p38 MAPK were higher in the model group, and lower in the 1, 25-(OH)2-VD3 treatment group and the insulin group. Correlation analysis showed that 24-hour proteinuria was positively related with p38 MAPK, Col3, Col4 and immunohistochemical results; p38MAPK was positively correlated with Col3 and Col4 expressions. Conclusion Col3, Col4 and p38MAPK are up-regulated in rat models of type 2 diabetic nephropathy. The 1, 25-(OH)2-VD3 might attenuates the progression of renal interstitial fibrosis via down-regulating p38 MAPK, Col3 and Col4. PMID:27363275

  10. Structural and ionic conductivity studies of electrospun polymer blend P(VdF-co-HFP)/PMMA electrolyte membrane for lithium battery application

    SciTech Connect

    Padmaraj, O.; Satyanarayana, N.; Venkateswarlu, M.

    2015-06-24

    A novel fibrous polymer blend [(100-x) % P(VdF-co-HFP)/x % PMMA, x = 10, 20, 30, 40, 50] electrolyte membranes were prepared by electrospinning technique. Structural, thermal and surface morphology of all the compositions of electrospun polymer blend membranes were studied by using XRD, DSC & SEM. The newly developed five different compositions of polymer blend fibrous electrolyte membranes were obtained by soaking in an electrolyte solution contains 1M LiPF{sub 6} in EC: DEC (1:1,v/v). The wet-ability and conductivity of all the compositions of polymer blend electrolyte membranes are evaluated through electrolyte uptake and impedance measurements. The polymer blend [90% P(VdF-co-HFP)/10% PMMA] electrolyte membrane showed good wet-ability and high conductivity (1.788 × 10{sup −3} Scm{sup −1}) at room temperature.

  11. First-principles study for stability and binding mechanism of graphene/Ni(111) interface: Role of vdW interaction

    NASA Astrophysics Data System (ADS)

    Zhang, Wei-Bing; Chen, Chuan; Tang, Ping-Ying

    2014-07-01

    The interaction between graphene and Ni(111) surface has been investigated systematically by density functional theory calculations, in which two different functionals PBE and optB88-vdW are used. PBE calculation indicates no binding between graphene and Ni(111) surface, while optB88-vdW, which is evidenced to consider van der Waals interaction reasonably, predicts the correct binding picture. The accurate potential energy surfaces suggest that top-fcc, bridge-top, and top-hcp are possible stable structures of graphene on Ni(111) surface, which are also found to have very close energies, in agreement with coexistence of different phases found experimentally. Different from PBE, the optB88-vdW functional predicts that top-fcc is the most stable configuration, following by bridge-top and then top-hcp, which is consistent with the surface distribution given by a statistical analysis of high-resolution scanning tunneling microscopy (STM) images. The Dirac points are destroyed in chemisorbed phases of all stable structures. Further analysis indicates that strong hybridization between Ni-3d and C-2p orbitals and asymmetry induced by substrate are responsible for the gap opening at K point. The detailed binding mechanisms have been analysed using differential charge density and the STM images.

  12. VdSNF1, the sucrose nonfermenting protein kinase gene of Verticillium dahliae, is required for virulence and expression of genes involved in cell-wall degradation.

    PubMed

    Tzima, Aliki K; Paplomatas, Epaminondas J; Rauyaree, Payungsak; Ospina-Giraldo, Manuel D; Kang, Seogchan

    2011-01-01

    Verticillium dahliae is a soilborne fungus causing vascular wilt in a diverse array of plant species. Its virulence has been attributed, among other factors, to the activity of hydrolytic cell wall-degrading enzymes (CWDE). The sucrose nonfermenting 1 gene (VdSNF1), which regulates catabolic repression, was disrupted in V. dahliae tomato race 1. Expression of CWDE in the resulting mutants was not induced in inductive medium and in simulated xylem fluid medium. Growth of the mutants was significantly reduced when grown with pectin or galactose as a carbon source whereas, with glucose, sucrose, and xylose, they grew similarly to wild-type and ectopic transformants. The mutants were severely impaired in virulence on tomato and eggplant (final disease severity reduced by an average of 87%). Microscopic observation of the infection behavior of a green fluorescent protein (gfp)-labeled VdSNF1 mutant (70ΔSF-gfp1) showed that it was defective in initial colonization of roots. Cross sections of tomato stem at the cotyledonary level showed that 70ΔSF-gfp1 colonized xylem vessels considerably less than the wild-type strain. The wild-type strain heavily colonized xylem vessels and adjacent parenchyma cells. Quantification of fungal biomass in plant tissues further confirmed reduced colonization of roots, stems, and cotyledons by 70ΔSF-gfp1 relative to that by the wild-type strain. PMID:20839958

  13. Star-forming regions at the periphery of the supershell surrounding the Cyg OB1 association - I. The star cluster vdB 130 and its ambient gas and dust medium

    NASA Astrophysics Data System (ADS)

    Sitnik, T. G.; Egorov, O. V.; Lozinskaya, T. A.; Moiseev, A. V.; Rastorguev, A. S.; Tatarnikov, A. M.; Tatarnikova, A. A.; Wiebe, D. S.; Zabolotskikh, M. V.

    2015-12-01

    Stellar population and the interstellar gas-dust medium in the vicinity of the open star cluster vdB 130 are analysed using optical observations taken with the 6 m telescope of the Special Astrophysical Observatory of Russian Academy of Sciences and the 125 cm telescope of the Sternberg Astronomical Institute, Lomonosov Moscow State University along with the data of Spitzer and Herschel. Based on proper motions and BV and JHKs Two Micron All Sky Survey photometric data, we select additional 36 stars as probable cluster members. Some stars in vdB 130 are classified as B stars. Our estimates of minimum colour excess, apparent distance modulus and the distance are consistent with young age (from 5 to 10 Myr) of the cluster vdB 130. We suppose the large deviations from the conventional extinction law in the cluster direction, with RV ˜ 4-5. The cluster vdB 130 appears to be physically related to the supershell around Cyg OB1, a cometary CO cloud, ionized gas and regions of infrared emission. There are a few regions of bright mid-infrared emission in the vicinity of vdB 130. The largest of them is also visible on Hα and [S II] emission maps. We suggest that the infrared blobs that coincide in projection with the head of the molecular cloud are H II regions, excited by the cluster B stars. Some signatures of a shock front are identified between these IR-bright regions.

  14. In-depth proteomic analysis of Varroa destructor: Detection of DWV-complex, ABPV, VdMLV and honeybee proteins in the mite.

    PubMed

    Erban, Tomas; Harant, Karel; Hubalek, Martin; Vitamvas, Pavel; Kamler, Martin; Poltronieri, Palmiro; Tyl, Jan; Markovic, Martin; Titera, Dalibor

    2015-01-01

    We investigated pathogens in the parasitic honeybee mite Varroa destructor using nanoLC-MS/MS (TripleTOF) and 2D-E-MS/MS proteomics approaches supplemented with affinity-chromatography to concentrate trace target proteins. Peptides were detected from the currently uncharacterized Varroa destructor Macula-like virus (VdMLV), the deformed wing virus (DWV)-complex and the acute bee paralysis virus (ABPV). Peptide alignments revealed detection of complete structural DWV-complex block VP2-VP1-VP3, VDV-1 helicase and single-amino-acid substitution A/K/Q in VP1, the ABPV structural block VP1-VP4-VP2-VP3 including uncleaved VP4/VP2, and VdMLV coat protein. Isoforms of viral structural proteins of highest abundance were localized via 2D-E. The presence of all types of capsid/coat proteins of a particular virus suggested the presence of virions in Varroa. Also, matches between the MWs of viral structural proteins on 2D-E and their theoretical MWs indicated that viruses were not digested. The absence/scarce detection of non-structural proteins compared with high-abundance structural proteins suggest that the viruses did not replicate in the mite; hence, virions accumulate in the Varroa gut via hemolymph feeding. Hemolymph feeding also resulted in the detection of a variety of honeybee proteins. The advantages of MS-based proteomics for pathogen detection, false-positive pathogen detection, virus replication, posttranslational modifications, and the presence of honeybee proteins in Varroa are discussed. PMID:26358842

  15. NanoSrTiO3-filled PEO-P(VdF-HFP)-LiClO4 electrolytes with improved electrical and thermal properties

    NASA Astrophysics Data System (ADS)

    Jayanthi, S.; Arulsankar, A.; Sundaresan, B.

    2016-02-01

    In the present work, PEO:P(VdF-HFP) polymer blend was prepared. The blend was complexed with lithium perchlorate (LiClO4), and nanosized strontium titanate (70.60 nm) SrTiO3 particles were dispersed into the complex in different weight ratios. Acetonitrile was used as solvent. The nanocomposite polymer blend electrolytes (NCPBEs) were prepared by the solvent-casting technique. Ionic conductivity of polymer blend electrolyte, PEO:P(VdF-HFP):LiClO4, was found to enhance at room temperature by the addition of nanoSrTiO3, and it was further confirmed through PL studies. Two ionic conductivity maxima, one at 2 wt% and another at 6 wt% of SrTiO3 were observed for NCPBEs. Out of the two peak maxima, the maximum ionic conductivity, 4.827 × 10-5 S cm-1, was obtained for 2 wt% SrTiO3. This is attributed to the increase in amorphicity of the polymer blend electrolytes, resulting from the polymer-salt-filler interactions. The crystalline and amorphous phases of the complex were identified through X-ray diffraction. The dielectric behavior was analyzed using complex dielectric permittivity (\\varepsilon^{*}), electric modulus (M^{*}), and loss tangent. From the loss tangent spectra, relaxation times were evaluated, and the relaxation is found to be consistent with the conductivity of the samples. AFM and SEM analyses revealed significant changes in the surface morphology, which is in accordance with the ionic conductivity of the samples. The thermal stability was ascertained through TG/DTA studies.

  16. In-depth proteomic analysis of Varroa destructor: Detection of DWV-complex, ABPV, VdMLV and honeybee proteins in the mite

    PubMed Central

    Erban, Tomas; Harant, Karel; Hubalek, Martin; Vitamvas, Pavel; Kamler, Martin; Poltronieri, Palmiro; Tyl, Jan; Markovic, Martin; Titera, Dalibor

    2015-01-01

    We investigated pathogens in the parasitic honeybee mite Varroa destructor using nanoLC-MS/MS (TripleTOF) and 2D-E-MS/MS proteomics approaches supplemented with affinity-chromatography to concentrate trace target proteins. Peptides were detected from the currently uncharacterized Varroa destructor Macula-like virus (VdMLV), the deformed wing virus (DWV)-complex and the acute bee paralysis virus (ABPV). Peptide alignments revealed detection of complete structural DWV-complex block VP2-VP1-VP3, VDV-1 helicase and single-amino-acid substitution A/K/Q in VP1, the ABPV structural block VP1-VP4-VP2-VP3 including uncleaved VP4/VP2, and VdMLV coat protein. Isoforms of viral structural proteins of highest abundance were localized via 2D-E. The presence of all types of capsid/coat proteins of a particular virus suggested the presence of virions in Varroa. Also, matches between the MWs of viral structural proteins on 2D-E and their theoretical MWs indicated that viruses were not digested. The absence/scarce detection of non-structural proteins compared with high-abundance structural proteins suggest that the viruses did not replicate in the mite; hence, virions accumulate in the Varroa gut via hemolymph feeding. Hemolymph feeding also resulted in the detection of a variety of honeybee proteins. The advantages of MS-based proteomics for pathogen detection, false-positive pathogen detection, virus replication, posttranslational modifications, and the presence of honeybee proteins in Varroa are discussed. PMID:26358842

  17. Levels of Serum 25(OH)VD3, HIF-1α, VEGF, vWf, and IGF-1 and Their Correlation in Type 2 Diabetes Patients with Different Urine Albumin Creatinine Ratio

    PubMed Central

    Shao, Ying; Lv, Chuan; Yuan, Qin; Wang, Qiuyue

    2016-01-01

    Objective. To investigate changes in serum 25(OH)VD3, HIF-1α, VEGF, vWf, IGF-1, and their correlation in type 2 diabetes patients at different stages of diabetic kidney disease (DKD). Methods. 502 type 2 diabetes patients were divided into three groups: Normoalbuminuric group (201 patients), Microalbuminuric group (171 patients), and Macroalbuminuric group (130 patients). Serum 25-hydroxyvitamin D3 [25(OH)VD3] was measured by chemiluminescence. Serum hypoxia-inducible factor-1α (HIF-1α), vascular endothelial growth factor (VEGF), von Willebrand factor (vWf), and insulin-like growth factor-1 (IGF-1) were determined by enzyme-linked immunosorbent assay. We detected the aforementioned serum factors in all cases and 224 control subjects. Results. Serum HIF-1α, VEGF, vWf, and IGF-1 in type 2 diabetes patients were significantly higher than those in the control group and increased with the increase of Ln(ACR), respectively (P < 0.001). Serum 25(OH)VD3 was significantly lower in type 2 diabetes patients and decreased with the increase of Ln(ACR) (P < 0.001). Ln(ACR) was positively correlated with duration, HbA1c, Scr, BUN, TC, LDL, TG, UA, HIF-1α, VEGF, IGF-1, vWf, and Fg and negatively correlated with 25(OH)VD3 and eGFR. Conclusion. Serum HIF-1α, VEGF, vWf, and IGF-1 may be involved in DKD process through inflammation, angiogenesis, and endothelial injury. Serum 25(OH)VD3 may have protective effects on DKD partly by inhibiting inflammation, abnormal angiogenesis, and vascular endothelial dysfunction. PMID:27069929

  18. Nuclear Zero Point Effects as a Function of Density in Ice-like Structures and Liquid Water from vdW-DF Ab Initio Calculations

    NASA Astrophysics Data System (ADS)

    Pamuk, Betül; Allen, Philip B.; Soler, Jose M.; Fernández-Serra, Marivi

    2014-03-01

    The contributions of nuclear zero point vibrations to the structures of liquid water and ice are not negligible. Recently, we have explained the source of an anomalous isotope shift in hexagonal ice, representing itself as an increase in the lattice volume when H is replaced by D, by calculating free energy within the quasiharmonic approximation, with ab initio density functional theory. In this work, we extend our studies to analyze the zero point effect in other ice-like structures under different densities: clathrate hydrates, LDL and HDL-like amorphous ices with different densities, and a highly dense ice phase, ice VIII. We show that there is a transition from anomalous isotope effect to normal isotope effect as the density increases. We also analyze nuclear zero point effects in liquid water using different vdW-DFs and make connections to this anomalous-normal isotope effect transition in ice. This work is supported by DOE Early Career Award No. DE-SC0003871.

  19. PETN, RDX, HMX, TATB: band gap dependence on pressure under hydrostatic compression from DFT with GW and vdW corrections

    NASA Astrophysics Data System (ADS)

    Mukhanov, Andrei; Yanilkin, Alexei

    2014-03-01

    In the middle of 1990s Gilman (Gilman J. J. 1995 Phil. Mag. B, 71:6, 1057) proposed the idea that explosives transit from insulator to conductor state with following adiabatic expansion of free electrons in shockwave. One of the reasons of such a behavior of electrons is narrowing or disappearing of the fundamental band gap in explosive single crystal. It is well known that similar behavior can be simulated by DFT. But there is a severe problem of lowering the value of gap by DFT. So for quantitative prediction of narrowing of gap under pressure it is necessary to use more complicated methods like GW. From first principle calculations we determined elastic moduli for ideal crystals of PETN, RDX, HMX, and TATB. Accounting for those moduli we simulated the 0 K isotherms for hydrostatic compression of single crystal. Due to the essential role of van der Waals interaction in such materials the vdW corrections to DFT in Grimme's form was used. We obtained the dependencies for band gap on pressure under hydrostatic compression. Our preliminary results on GW calculations show that for TATB at initial uncompressed volume we have the value of gap twice a bigger in GW than in DFT.

  20. Epoxy monomer adsorption on Group III (B, Al, Ga) nitride nanotubes: vdW-DF studies on mechanical and electronic properties

    NASA Astrophysics Data System (ADS)

    Ganji, M. D.; Sharifi, N.; Fereidoon, A.; Ghorbanzadeh Ahangari, M.

    2014-03-01

    The present work investigates the interaction of (6,6) and (10,0) B, Al, and Ga nitride nanotubes (BNNT, AlNNT, and GaNNT) with bisphenol-A epoxy monomers using the first-principles van der Waals density functional (vdW-DF) approach with respect to geometrical structures, interaction energies, and electronic properties. Two types of orientations for monomer adsorption are considered: (I) parallel and (II) perpendicular with the tube axis. The interaction energy for epoxy that is adsorbed on the surface of different nanotubes (for both of these states of adsorption) is calculated, and the results indicate that state (II) is more stable than state (I) for nanotube adsorption. Unlike results obtained with BNNTs/(10,0) AlNNT, the results reported herein indicate that (6,6) AlNNTs/GaNNTs can effectively interact with the epoxy monomer, and their interaction properties are dramatically changed upon exposure to these monomers. In addition, density functional calculations are performed within the generalized gradient approximation in the elastic deformation range to obtain the Young's modulus of (6,6) nanotubes and their complexes in their most stable orientation. Our results reveal that the amounts of modulus downfall of complexes are strongly influenced by the interaction between the monomer and the nanotubes. Among the investigated nanotubes, AlNNT and GaNNTs possesses the strongest interaction to the monomer, but the Young's modulus of GaNNT complex is higher than that another one. Thus, we believe that AlNNTs might be a good strategy for improving the mechanical properties of epoxy nanocomposites.

  1. VD: Facts You Should Know.

    ERIC Educational Resources Information Center

    Blanzaco, Andre; And Others

    This booklet presents information about venereal disease to the student in a simple, step-by-step way. It includes at least one question box on almost every page, requiring the reader to become actively involved with the material which is presented. The booklet is made up of seven sections, and is accompanied by a separate booklet which contains…

  2. The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: an ab initio molecular dynamics study based on van der Waals density functional (vdW-DF)+U.

    PubMed

    Sun, Bo; Liu, Haifeng; Song, Haifeng; Zhang, Guangcai; Zheng, Hui; Zhao, Xian-Geng; Zhang, Ping

    2014-04-28

    Based on the non-local van der Waals density functional (vdW-DF)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H2 impingement against the stoichiometric PuO2(111), the reduced PuO2(111), and the stoichiometric α-Pu2O3(111) surfaces. The hydrogen molecular physisorption states, which cannot be captured by pure DFT+U method, are obtained by employing the vdW-DF+U scheme. We show that except for the weak physisorption, PuO 2(111) surfaces are so difficult of access that almost all of the H2 molecules will bounce back to the vacuum when their initial kinetic energies are not sufficient. Although the dissociative adsorption of H2 on PuO2(111) surfaces is found to be very exothermic, the collision-induced dissociation barriers of H2 are calculated to be as high as 3.2 eV and 2.0 eV for stoichiometric and reduced PuO2 surfaces, respectively. Unlike PuO2, our AIMD study directly reveals that the hydrogen molecules can penetrate into α-Pu2O3(111) surface and diffuse easily due to the 25% native O vacancies located along the ⟨111⟩ diagonals of α-Pu2O3 matrix. By examining the temperature effect and the internal vibrational excitations of H2, we provide a detailed insight into the interaction dynamics of H2 in α-Pu2O3. The optimum pathways for hydrogen penetration and diffusion, the corresponding energy barriers (1.0 eV and 0.53 eV, respectively) and rate constants are systematically calculated. Overall, our study fairly reveals the different interaction mechanisms between H2 and Pu-oxide surfaces, which have strong implications to the interpretation of experimental observations. PMID:24784301

  3. Optical population of iodine molecule ion-pair states via MI2 vdW complexes, M = I2, Xe, of valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit

    NASA Astrophysics Data System (ADS)

    Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Khadikova, E. I.; Shevchenko, E. V.

    2010-10-01

    The first results of measurements and analysis of excitation spectra of the λlum = 3250 Å luminescence corresponding to I2( D0{/u +} → X0{/g +}) transition as well as luminescence at λlum = 3400 Å, where I2( D'2 g → A'2 u and/or β1 g → A1 u ) transitions occur, observed after three-step, λ1 + λ f + λ1, λ1 = 5321-5508.2 Å, λ f = 10644.0 Å, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature via MI2 vdW complexes, M = I2, Xe, of the I2(0{/g +}, 1 u ( bb)) valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2) (I2( bb)), dissociation limit are presented. Luminescence spectra in the λlum = 2200-3500 Å spectral range are also analyzed. Strong luminescence from the I2(D) and, probably, I2(D' and β) states is observed. We discuss three alternative mechanisms of optical population of the IP state. In our opinion, the mechanism including the MI2 complexes is the most probable.

  4. Optical population of iodine molecule ion-pair states via valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe

    NASA Astrophysics Data System (ADS)

    Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Khadikova, E. I.; Shevchenko, E. V.

    2010-10-01

    The first results of measurements and analysis of excitation spectra of the I2( D0{/u +} → X0{/g +}) and I2( D0{/u +} → X0{/g +} and/or β1 g → A1 u ) luminescence, observed after three-step, λ1 + λ f + λ1, λ1 = 5508-5530 Å, λ f = 10644.0 Å, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature via bound parts of the I2(0{/g +}, 1 u ( bb)) valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe, are presented. Luminescence spectra in the λlum = 2200-5000 Å spectral range are also analyzed. Strong luminescence from the I2( D, γ, D', and/or β) states is observed, though the two latter may be populated in optical transitions in a free iodine molecule if hyperfine coupling of the I2(0{/g +} and 1 u ( bb)) state rovibronic levels occurs. We discuss possible mechanisms of optical population of the IP state.

  5. The Perils of Promiscuity: VD and Victim-Blaming

    PubMed Central

    Labonte, Ronald

    1981-01-01

    Moral and prejudicial beliefs have affected the control of venereal disease throughout history. Such victim-blaming attitudes are impediments to the implementation of an effective control program based on epidemiological concepts and findings. A host-oriented focus in control programs deflects critical attention away from deficiencies in responses of physicians and governments to disease intervention, which may well account for the continuing high disease rates. PMID:20469356

  6. Cohesion and Semantics. Reports on Text Linguistics. Meddelanden Fran Stiftelsens for Abo Akademi Forskningsinstitut, Nr 41.

    ERIC Educational Resources Information Center

    Ostman, Jan-Ola, Ed.

    This collection of papers on semantics and cohesion is organized into two sections: Meaning and Semantics, and Textual Cohesion. Titles and authors are as follows: "Functional Text Semantics, Idioms, and Variability" (Jan-Ola Ostman); "On the Degree of Motivation in Signs Used in Metaphors Involving Plant Symbolism" (Ralf Norrman); "'Hence'--An…

  7. Farm Water Supply and Sanitation--Pipe, Plumbing, Skills and Symbols. Student Materials. V.A. III. V-D-1, V-D-2.

    ERIC Educational Resources Information Center

    Texas A and M Univ., College Station. Vocational Instructional Services.

    Designed for use by individuals enrolled in vocational agricultural classes, these student materials deal with farm water supply, sanitation, and plumbing skills. Topics covered in the unit are maintaining the farm water supply; repairing faucets and valves, leaks in pipes and storage tanks, and water closets; clearing clogged drains and traps;…

  8. The VD Epidemic. How It Started, Where It's Going, and What to Do About It.

    ERIC Educational Resources Information Center

    Lasagna, Louis

    This book concerning the venereal disease epidemic is designed to do the following two things: (1) to give the general public straightforward, explicit information on this ancient disease; and (2) to transform the current mood of complacency into a demand that eradication programs be set in motion at once. This book is all-encompassing in scope…

  9. Conversational and clear speech intelligibility of /bVd/ syllables produced by native and non-native English speakers.

    PubMed

    Rogers, Catherine L; DeMasi, Teresa M; Krause, Jean C

    2010-07-01

    The ability of native and non-native speakers to enhance intelligibility of target vowels by speaking clearly was compared across three talker groups: monolingual English speakers and native Spanish speakers with either an earlier or a later age of immersion in an English-speaking environment. Talkers produced the target syllables "bead, bid, bayed, bed, bad" and "bod" in 'conversational' and clear speech styles. The stimuli were presented to native English-speaking listeners in multi-talker babble with signal-to-noise ratios of -8 dB for the monolingual and early learners and -4 dB for the later learners. The monolinguals and early learners of English showed a similar average clear speech benefit, and the early learners showed equal or greater intelligibility than monolinguals for most target vowels. The 4-dB difference in signal-to-noise ratio yielded approximately equal average intelligibility for the monolinguals and later learners. The average clear speech benefit was smallest for the later learners, and a significant clear speech decrement was obtained for the target syllable "bid." These results suggest that later learners of English as a second language may be less able than monolinguals to accommodate listeners in noisy environments, due to a reduced ability to improve intelligibility by speaking more clearly. PMID:20649235

  10. Exchange of contact information between East Germany and other countries about persons infected with VD or at risk of infection.

    PubMed

    Elste, G

    1976-04-01

    26 per cent. of all contacts exchanged in both directions between East Germany and Poland in 1973, concerned people infected with STD. This high rate of efficiency obtained by the present methods of contact tracing justifies further cooperative epidemiological work in the field of STD, especially in view of the increasing industrial and economic cooperation and tourism between the two countries which is expected in the future. PMID:946786

  11. New spreading law of thin film liquids controlled by gravity and vdW forces under thermal fluctuations

    NASA Astrophysics Data System (ADS)

    Nesic, Svetozar; Cuerno Rejado, Rodolfo; Moro Egido, Esteban

    2013-11-01

    It has been shown that, in the regime controlled by surface tension, the spreading dynamics of a thin viscous fluid droplet changes significantly when it is subjected to thermal fluctuations. Technically, this has been accomplished through the incorporation of appropriate stochastic terms into the standard lubrication equation. In practice, it leads to a modification of the classic Tanner's law for spreading, with implications for Micro and Nanofluidic systems. We have recently found a new law of spreading for the same kind of systems, but in the gravity-dominated regime. Moreover, in the deteministic case a finite contact angle is formed when a van der Waals attractive force is introduced to the system and we show that there is a slight change in contact angle when thermal fluctuations are taken into account. Ph.D student and a member of GISC (http://matematicas.uc3m.es/index.php/gisc).

  12. Sitzungsberichte der Heidelberger Akademie der Wissenschaften> " Jahrgang 1990 Sitzungsber.Heidelberg 90 " "Gott hat die Natur einfältig gemacht, sie aber suchen viel Künste"

    NASA Astrophysics Data System (ADS)

    Zehe, Horst

    Der Aufsatz demonstriert anhand ausgiebig kommentierter zeitgenössischer Zeugnisse Goethes Reaktion auf die Arbeiten Fraunhofers, insbesondere auf die Entdeckung der dunklen Linien im Sonnenspektrum. Den Fehlurteilen Goethes werden dabei die Urteile zeitgenössischer Physiker wie Chladni und J.F.W. Herschel gegenübergestellt. Bislang noch ungedruckte Dokumente aus dem Weimarer Goethe- und Schiller-Archiv belegen, daß sich Goethe nicht nur literarisch mit Fraunhofer beschäftigte, sondern daß er auch dessen Versuche mit Hilfe des Jenaer Universitätsmechanikers Körner getreulich zu wiederholen suchte.

  13. The Optici and Mechanici of the Berlin Academy and of its Astronomical Observatory. (German Title: Optici und Mechanici der Berliner Akademie und ihrer Sternwarte)

    NASA Astrophysics Data System (ADS)

    Zaun, Joerg

    Amongst the staff of the Berlin Academy in the 18th century, who have until now been almost completely absent from historical texts, were numerous mechanical and optical technicians. Although only a partial picture can be drawn from the available historical sources, it is clear that the Academy continuously employed a number of instrument makers, and financed their labours generously. Their primary task was the care and repair of the Academy's and its observatory's scientific instruments. Most of this equipment was, in the 18th century, imported from Paris or London.

  14. Psycholinguistics and Foreign Language Learning. Papers from a Conference (Stockholm, Sweden and Abo, Finland, October 25-26, 1982). Meddelanden fran Stiftelsens for Abo Akademi Forskningsinstitut Nr.86.

    ERIC Educational Resources Information Center

    Ringbom, Hakan, Ed.

    At irregular intervals, beginning in 1977, Swedish-Finnish conferences on contrastive and applied linguistics have been arranged in Stockholm and Turko/Abo. This volume presents most of the papers given at the 1982 conference. Papers include: "Free Recall of Mixed Language Lists. Error Patterns in Bilingual Memory" (Karin Aronsson, Anja Metsola,…

  15. The structure of carbon monoxide adsorbed on the NaCl(100) surface—A combined LEED and DFT-D/vdW-DF study

    SciTech Connect

    Vogt, Jochen; Vogt, Birgit

    2014-12-07

    The structure of the first layer CO adsorbed on NaCl(100) is investigated experimentally by means of quantitative low-energy electron diffraction at 25 K, and theoretically by means of density functional theory. Consistent with earlier helium atom diffraction results, the monolayer structure has p(2×1) symmetry with a glide-plane along the longer axis of the unit cell. The structure analysis confirms the binding of CO via the carbon end to the NaCl(100) surface. The vertical distance of carbon above Na{sup +} is 2.58 ± 0.08 Å, in good agreement with geometry optimizations based on dispersion-corrected density functional theory, and 0.15 Å lower than predicted in calculations based on the nonlocal van der Waals density functional.

  16. Final report from VFL Technologies for the pilot-scale thermal treatment of Lower East Fork Poplar Creek floodplain soils. LEFPC appendices. Volume 5. Appendix V-D

    SciTech Connect

    1994-09-01

    This final report from VFL Technologies for the pilot-scale thermal treatment of lower East Fork Poplar Creek floodplain soils dated September 1994 contains LEFPC Appendices, Volume 5, Appendix V - D. This appendix includes the final verification run data package (PAH, TCLP herbicides, TCLP pesticides).

  17. The mitogen-activated protein kinase gene, VdHog1, regulates osmotic stress response, microsclerotia formation and virulence in Verticillium dahliae

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The fungus Verticillium dahliae has gained worldwide notoriety as a destructive plant pathogen, causing vascular wilt diseases on diverse plant species. The fungus produces melanized resting bodies, known as microsclerotia that can survive for 15 years in the soil, and are thus critically important ...

  18. Electrochemical, high-resolution photoemission spectroscopy and vdW-DFT study of the thermal stability of benzenethiol and benzeneselenol monolayers on Au(111).

    PubMed

    Cometto, F P; Patrito, E M; Paredes Olivera, P; Zampieri, G; Ascolani, H

    2012-09-25

    The preparation and thermal stability of benzenethiol and benzeneselenol self-assembled monolayers (SAMs) grown on Au(111) have been investigated by electrochemical experiments and high-resolution photoemission spectroscopy. Both techniques confirm the formation of monolayers with high packing densities (θ = 0.27-0.29 ML) and good degrees of order in both cases. Despite many similarities between the two SAMs, the thermal desorption is distinctly different: whereas the benzenethiol SAM desorbs in a single steplike process, the desorption of the benzeneselenol SAM occurs with a much lower activation energy and involves the cleavage of some Se-C bonds and a change in molecular configuration from standing up to lying down. This behavior is explained by considering the different nature of the bonding of the headgroup with the metal surface and with the phenyl ring. Density functional theory calculations show that the breakage of the Se-C bond has a lower activation energy barrier than the breakage of the S-C bond. PMID:22946792

  19. The structure of carbon monoxide adsorbed on the NaCl(100) surface—a combined LEED and DFT-D/vdW-DF study.

    PubMed

    Vogt, Jochen; Vogt, Birgit

    2014-12-01

    The structure of the first layer CO adsorbed on NaCl(100) is investigated experimentally by means of quantitative low-energy electron diffraction at 25 K, and theoretically by means of density functional theory. Consistent with earlier helium atom diffraction results, the monolayer structure has p(2×1) symmetry with a glide-plane along the longer axis of the unit cell. The structure analysis confirms the binding of CO via the carbon end to the NaCl(100) surface. The vertical distance of carbon above Na(+) is 2.58 ± 0.08 Å, in good agreement with geometry optimizations based on dispersion-corrected density functional theory, and 0.15 Å lower than predicted in calculations based on the nonlocal van der Waals density functional. PMID:25481162

  20. Self-Driven Photodetector and Ambipolar Transistor in Atomically Thin GaTe-MoS2 p-n vdW Heterostructure.

    PubMed

    Yang, Shengxue; Wang, Cong; Ataca, Can; Li, Yan; Chen, Hui; Cai, Hui; Suslu, Aslihan; Grossman, Jeffrey C; Jiang, Chengbao; Liu, Qian; Tongay, Sefaattin

    2016-02-01

    Heterostructure engineering of atomically thin two-dimensional materials offers an exciting opportunity to fabricate atomically sharp interfaces for highly tunable electronic and optoelectronic devices. Here, we demonstrate abrupt interface between two completely dissimilar material systems, i.e, GaTe-MoS2 p-n heterojunction transistors, where the resulting device possesses unique electronic properties and self-driven photoelectric characteristics. Fabricated heterostructure transistors exhibit forward biased rectifying behavior where the transport is ambipolar with both electron and hole carriers contributing to the overall transport. Under illumination, photoexcited electron-hole pairs are readily separated by large built-in potential formed at the GaTe-MoS2 interface efficiently generating self-driven photocurrent within <10 ms. Overall results suggest that abrupt interfaces between vastly different material systems with different crystal symmetries still allow efficient charge transfer mechanisms at the interface and are attractive for photoswitch, photodetector, and photovoltaic applications because of large built-in potential at the interface. PMID:26796869

  1. Sitzungsberichte der Heidelberger Akademie der Wissenschaften¬Jahrgang 1990 Sitzungsber.Heidelberg 90¬"Gott hat die Natur einfältig gemacht, sie aber suchen viel Künste"

    NASA Astrophysics Data System (ADS)

    Zehe, Horst

    Der Aufsatz demonstriert anhand ausgiebig kommentierter zeitgenössischer Zeugnisse Goethes Reaktion auf die Arbeiten Fraunhofers, insbesondere auf die Entdeckung der dunklen Linien im Sonnenspektrum. Den Fehlurteilen Goethes werden dabei die Urteile zeitgenössischer Physiker wie Chladni und J.F.W. Herschel gegenübergestellt. Bislang noch ungedruckte Dokumente aus dem Weimarer Goethe- und Schiller-Archiv belegen, daß sich Goethe nicht nur literarisch mit Fraunhofer beschäftigte, sondern daß er auch dessen Versuche mit Hilfe des Jenaer Universitätsmechanikers Körner getreulich zu wiederholen suchte.

  2. Impromptu Speech: A Symposium. Papers Contributed to a Symposium on Problems in the Linguistic Study of Impromptu Speech (Abo, Finland, November 20-22, 1981). Meddelanden fran Stiftelsens for Abo Akademi Forskningsinstitut Nr.78.

    ERIC Educational Resources Information Center

    Enkvist, Nils Erik, Ed.

    The titles of papers in this document on impromptu or spontaneous speech are as follows: "Impromptu Speech, Structure, and Process"; "Non-Verbal Aspects of Impromptu Speech"; "Echanges, interventions et actes de langage dans la structure de la conversation" ("Exchanges, Interventions, and Speech Acts in the Structure of Conversation"); "Phatic,…

  3. Optical population of free iodine molecule ion-pair states and their RgI 2(IP) complexes via RgI 2 vdW complexes of valence states correlating with the third dissociation limit

    NASA Astrophysics Data System (ADS)

    Lukashov, S. S.; Novikova, I. Yu.; Poretsky, S. A.; Pravilov, A. M.; Torgashkova, A. S.

    2007-07-01

    Spectral and kinetic analysis of luminescence in the λ = 220-500 nm spectral range observed after three-step, 532.124 + 1024.48 + 532.24 nm, laser excitation of the I 2 + Rg mixtures, Rg = He-Xe, in wide 2. 7-100 Torr Rg pressures shows that one cannot describe the spectral features as well as their dependences on Rg pressures in framework of competition of spontaneous and collision-induced processes in a free iodine molecule. The same conclusion has been drawn after analysis of the papers concerning one-photon laser photolysis of these mixtures. To explain all these data, one has to take into consideration photoexcitation of the RgI 2(IP) complexes via the complexes and colliding pairs of rare gases and valence state iodine molecules.

  4. Optical population of gerade and ungerade iodine ion-pair states via MI2 vdW complexes of valence states correlating with the third dissociation limit, M = I2, Xe

    NASA Astrophysics Data System (ADS)

    Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.

    2012-05-01

    The results of measurements and analysis of excitation spectra of the λlum = 2350 Ǻ luminescence corresponding to I2(D0+u → X0+g) transition as well as luminescence at λlum = 3400 Ǻ, where I2(D'2g → A'2u and/or β1g → A1u) transitions occur, observed after three-step, λ1 + λf + λ1, λ1 = 5321-5508.2 Ǻ, λf = 10644.0 Ǻ, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature are presented. Luminescence spectra in the λlum = 2200-3500 Ǻ spectral range are also analyzed. We discuss three alternative mechanisms of optical population of the IP states. In our opinion, the mechanism including the MI2, M = I2, Xe, complexes is the most probable at least in the λ1 ≈ 5321-5480 Ǻ, λ1 ≈ 5508 Ǻ spectral ranges and for population of the states which luminescence occur at λlum ≈ 3400 Ǻ.

  5. A Resource Manual for the Development and Evaluation of Special Programs for Exceptional Students. Volume V-D: Techniques of Precision Teaching. Part 1: Training Manual, Part 2: Math Basic Skills Curriculum, Part 3: Reading Basic Skills Curriculum.

    ERIC Educational Resources Information Center

    Diviaio, Linda G.; Hefferan, Marilyn P.

    This document contains a training manual and reading and math basic skills curricula for use in specific learning disability programs and/or with educably mentally handicapped and emotionally handicapped students. The training manual is intended to help special education teachers understand and use precision teaching. A brief history of the…

  6. An Information Analysis of 2-, 3-, and 4-Word Verbal Discrimination Learning.

    ERIC Educational Resources Information Center

    Arima, James K.; Gray, Francis D.

    Information theory was used to qualify the difficulty of verbal discrimination (VD) learning tasks and to measure VD performance. Words for VD items were selected with high background frequency and equal a priori probabilities of being selected as a first response. Three VD lists containing only 2-, 3-, or 4-word items were created and equated for…

  7. A Comparison Study of Peer Teaching and Traditional Instruction in Venereal Disease Education

    ERIC Educational Resources Information Center

    Jordheim, Anne

    1976-01-01

    Data from a study investigating peer teaching in venereal disease (VD) education indicate that peer teaching is more effective in imparting knowledge and changing attitudes about VD as a disease, but that both peer teaching and traditional methods are equally ineffective with respect to attitudes toward VD prevention and behavioral intentions. (MB)

  8. MECHANISMS OF ETHANOL-MEDIATED INDUCTION OF THE RENAL 1, 25-DIHYDROXYVITAMIN D3-24-HYDROXYLASE (CYP24A1)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Chronic ethanol (EtOH) consumption via total enteral nutrition leads to the disruption of vitamin D3 (VD) homeostasis. Serum levels of 1,25-(OH)2VD are in part regulated by the 1,25-(OH)2-VD-24-hydroxylase (CYP24A1) which mediates its conversion into inactive calcitriol. EtOH consumption induced the...

  9. Serum Metabolite Profiles and Target Tissue Gene Expression Define the Effect of Cholecalciferol Intake on Calcium Metabolism in Rats and Mice1,2

    PubMed Central

    Fleet, James C.; Gliniak, Christy; Zhang, Zhentao; Xue, Yingben; Smith, Kathleen B.; McCreedy, Rebecca; Adedokun, Sunday A.

    2008-01-01

    We studied the effect of cholecalciferol (VD3) intake on VD3 status and markers of calcium (Ca) homeostasis in mice and rats. Serum 25 hydroxycholecalciferol (25OH-VD3) concentrations were increased in animals fed diets containing 400–20,000 international units (IU) VD3/kg (37 nmol·L−1·1000 IU VD3−1), but body weight, serum Ca, and duodenal gene expression were not altered. High-VD3 intake decreased serum 1, 25-dihydroxycholecalciferol [1,25(OH)2-VD3] and renal 25 hydroxycholecalciferol-1ahydroxylase (CYP27B1) mRNA, suggesting that rodents tolerate high-VD3 intake by suppressing the activity of the VD3 endocrine system. Serum 25OH-VD3 declined when animals were fed diets containing 1000 to 25 IU VD3/kg (9–11 wk, inflection at 200 IU/kg, 4-fold steeper slope below this). Neither body weight nor serum Ca were influenced by low-VD3 intake. However, mice fed the 25-IU/kg diet had lower serum 1,25(OH)2-VD3, duodenal calbindin D9k mRNA, bone mineral density, and renal 25 hydroxycholecalciferol-24 hydroxylase mRNA, whereas renal CYP27B1 mRNA was elevated when rodents were fed ,200 IU VD3/kg. These data reveal a stress on VD3 and Ca metabolism at low dietary VD3 intake. Dietary Ca restriction (0.25 vs. 0.5%, 9 wk) increased serum 1,25(OH)2-VD3 and was 30% greater in rats fed a 10,000-IU VD3/kg diet. High-VD3 intake did not prevent Ca restriction-induced bone loss. Our data show that modeling human VD3 status requires lower intake than the current NRC rodent requirement (1000-IU/kg diet). Also, although rodents are very tolerant of high-VD3 intake, it cannot compensate for moderate Ca restriction. PMID:18492843

  10. Vitamin D deficiency exacerbates atypical antipsychotic-induced metabolic side effects in rats: involvement of the INSIG/SREBP pathway.

    PubMed

    Dang, Ruili; Jiang, Pei; Cai, Hualin; Li, Huande; Guo, Ren; Wu, Yanqin; Zhang, Lihong; Zhu, Wenye; He, Xin; Liu, Yiping; Xu, Ping

    2015-08-01

    Metabolic syndrome is a major concern in psychotic patients receiving atypical antipsychotics. Recent evidence suggests that sterol regulatory element-binding proteins (SREBPs) and insulin-induced genes (INSIGs) are implicated in the antipsychotic-induced metabolic side-effects. Vitamin D (VD) deficiency, a highly prevalent phenomenon among patients with psychosis, might also predispose individuals to metabolic syndrome Considering that VD has modulating effects on the INSIG/SREBP pathway, it is possible that VD may have a role in the antipsychotic-induced metabolic disturbances involving its effects on the INSIG/SREBP system. Thus, the present study aimed to evaluate the effects of VD deficiency and VD supplementation on antipsychotic-induced metabolic changes in rats. After 4-week administration, clozapine (10mg/kg/d) and risperidone (1mg/kg/d) both caused glucose intolerance and insulin resistance in VD deficient rats, but not in rats with sufficient VD status. Antipsychotic treatments, especially clozapine, elevated serum lipid levels, which were most apparent in VD deficient rats, but alleviated in VD-supplemented rats. Additionally, antipsychotic treatments down-regulated INSIGs and up-regulated SREBPs expression in VD deficient rats, and these effects were attenuated when VD status was more sufficient. Collectively, this study disclose the novel findings that antipsychotic-induced metabolic disturbances is exacerbated by VD deficiency and can be alleviated by VD supplementation, providing new evidence for the promising role of VD in prevention and treatment of metabolic disorders caused by antipsychotic medications. Furthermore, our data also suggest the involvement of INSIG/SREBP pathway in the antipsychotic-induced hyperlipidemia and beneficial effects of VD on lipid profile. PMID:26003080

  11. Vitamin D Deficiency in Pediatric Hematopoietic Stem Cell Transplantation Patients Despite Both Standard and Aggressive Supplementation.

    PubMed

    Wallace, Gregory; Jodele, Sonata; Myers, Kasiani C; Dandoy, Christopher E; El-Bietar, Javier; Nelson, Adam; Taggart, Cynthia B; Daniels, Pauline; Lane, Adam; Howell, Jonathan; Teusink-Cross, Ashley; Davies, Stella M

    2016-07-01

    We recently reported that more than 70% of pediatric and young adult patients had a vitamin D (VD) deficiency at the time of their hematopoietic stem cell transplantation (HSCT). Moreover, VD deficiency was associated with inferior survival at 100 days after transplantation. The goal of the present study was to evaluate the VD requirements needed to maintain an optimal VD level (30 to 60 ng/mL) during the first 3 months after transplantation using real-time VD monitoring and personalized VD supplementation. We examined 2 cohorts in this study: cohort 1, the "preintervention" cohort (n = 35), who were treated according to National Kidney Foundation guidelines for VD therapy, and cohort 2, the "intervention" cohort (n = 25) who were treated with high-dose VD with an aggressive dosage increase in those who remained VD-insufficient. Results from cohort 1 showed that despite aggressive monitoring and VD supplementation, therapeutic vitamin D levels were difficult to achieve and maintain in HSCT recipients during the early post-transplantation period. Only 43% of cohort 1 achieved a therapeutic VD level, leading to our intervention in cohort 2. Outcomes improved in cohort 2, but still only 64% of cohort 2 patients achieved a therapeutic VD level despite receiving >200 IU/kg/day of VD enterally. The median VD level in patients who did achieve sufficient levels was 40 ng/mL, with only 1 patient in each cohort achieving a supratherapeutic but nontoxic level. These data indicate that standard guidelines for VD replacement are inadequate in HSCT recipients, and further work is needed to define more appropriate dosing in this clinical setting. PMID:27044905

  12. Infectious cDNA clones of four viroids in Coleus blumei and molecular characterization of their progeny.

    PubMed

    Jiang, Dongmei; Gao, Rui; Qin, Lv; Wu, Zujian; Xie, Lianhui; Hou, Wanying; Li, Shifang

    2014-02-13

    Four viroid species infecting Coleus blumei, named Coleus blumei viroid 1-4 (CbVd-1-CbVd-4), and two tentative new viroid species, named CbVd-5 and CbVd-6, have been characterized, for two of which (CbVd-5 and CbVd-6, first reported in 2009), there is no established bioassay. Here, infectious clones were used as inoculums sources and the biological properties of CbVd-1, -3, -5 and -6 were assessed. When dimeric CbVd (+) RNAs synthesized in vitro were bioassayed, the first detection time for the four CbVds was different, ranging from 45 to 300 days. In addition, we confirmed that CbVd-5 and CbVd-6 can be transmitted via seeds. Molecular characterization of their progeny from slash-inoculated plants one year after inoculation demonstrated that the genetic diversity of CbVd populations may depend on the infected coleus plants and on the viroid genotype. PMID:24291215

  13. [The fight against venereal diseases in different political systems].

    PubMed

    Scholz, A

    2003-07-01

    The fight against venereal diseases (VD) has often been influenced by the prevailing political and social conditions. At the end of 19th century the increase of VD demanded new strategies. In 1902 the German Society for the Control of VD was founded in Berlin. It was then followed by the foundation of the International Society against VD in Brussels in 1899. In the German empire and during the Nazi regime, authoritarian structures dominated the strategies against VD. The individual had to submit the interests of the society. Sociopolitical aspects influenced the discussions in the fight against VD during the Weimar republic. In 1927 the new laws to control VD met liberal demands. PMID:12835867

  14. Adsorption of thiophene on Pt, Pd, Au, and Rh(100) surfaces with the role of the van der Waals' interaction

    NASA Astrophysics Data System (ADS)

    Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

    We explore the adsorption of thiophene (C4H4S) on Pt(100), Au(100), Pd(100), and Rh(100) surfaces using density functional theory with and without self-consistent van der Waals interactions (vdWs). The six functionals we use are PBE, optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. We examine a variety of adsorption sites with the molecule's plane both parallel and perpendicular to the surface. In the case of parallel adsorption the highest binding energy occurs when the molecule is centered over a hollow site with the sulfur atom near an atop site. The highest adsorption energy for perpendicular configurations is achieved when the sulfur atom lies over a bridge site and the carbon atoms near hollow sites. We find that for thiophene on the coinage metals the vdW functionals predict higher adsorption energies than those predicted by the PBE functional. On the other hand, for thiophene on the reactive transition metal substrates only optB86b-vdW, optB88-vdW, and optPBE-vdW result in an enhancement in the adsorption energy over the PBE value. We also explore some of the electronic properties of the system including charge transfer and change in the work function. Our results indicate that adsorption characteristics depends heavily on the functional used and geometry.

  15. Health impact of air pollution to children.

    PubMed

    Sram, Radim J; Binkova, Blanka; Dostal, Miroslav; Merkerova-Dostalova, Michaela; Libalova, Helena; Milcova, Alena; Rossner, Pavel; Rossnerova, Andrea; Schmuczerova, Jana; Svecova, Vlasta; Topinka, Jan; Votavova, Hana

    2013-08-01

    Health impact of air pollution to children was studied over the last twenty years in heavily polluted parts of the Czech Republic during. The research program (Teplice Program) analyzed these effects in the polluted district Teplice (North Bohemia) and control district Prachatice (Southern Bohemia). Study of pregnancy outcomes for newborns delivered between 1994 and 1998 demonstrated that increase in intrauterine growth retardation (IUGR) was associated with PM10 and c-PAHs exposure (carcinogenic polycyclic aromatic hydrocarbons) in the first month of gestation. Morbidity was followed in the cohort of newborns (N=1492) up to the age of 10years. Coal combustion in homes was associated with increased incidence of lower respiratory track illness and impaired early childhood skeletal growth up to the age of 3years. In preschool children, we observed the effect of increased concentrations of PM2.5 and PAHs on development of bronchitis. The Northern Moravia Region (Silesia) is characterized by high concentrations of c-PAHs due to industrial air pollution. Exposure to B[a]P (benzo[a]pyrene) in Ostrava-Radvanice is the highest in the EU. Children from this part of the city of Ostrava suffered higher incidence of acute respiratory diseases in the first year of life. Gene expression profiles in leukocytes of asthmatic children compared to children without asthma were evaluated in groups from Ostrava-Radvanice and Prachatice. The results suggest the distinct molecular phenotype of asthma bronchiale in children living in polluted Ostrava region compared to children living in Prachatice. The effect of exposure to air pollution to biomarkers in newborns was analyzed in Prague vs. Ceske Budejovice, two locations with different levels of pollution in winter season. B[a]P concentrations were higher in Ceske Budejovice. DNA adducts and micronuclei were also elevated in cord blood in Ceske Budejovice in comparison to Prague. Study of gene expression profiles in the cord blood showed

  16. [Analysis of mammary gland tumors in dogs in the South Bohemian Region].

    PubMed

    Mátl, J

    1990-09-01

    149 biopsies and excisions of tumorous tissues of the mammary gland it bitches were examined histologically at a workplace of the State Veterinary Institute at Ceské Budĕjovice in the years 1970 to 1987. The tumours were classified according to the criteria recommended by the WHO classification system. The tumours were divided into three groups with respect to their histogenesis: epithelial (58.4%), mesenchymatous (2%) and mixed (39.6%). The ratio of malignant to benign tumours made 65.1% to 34.9%. PMID:2100434

  17. Content and Language Integrated Learning: Teachers' and Teacher Educators' Experiences of English Medium Teaching. Publication No. 4.

    ERIC Educational Resources Information Center

    Sjoholm, Kaj, Ed.; Bjorklund, Mikaela, Ed.

    The publication on the integration of content area and second language instruction, focusing on the situation in Finland, consists of nine essays and a bibliography. The essays include: "Education in a Second or Foreign Language. An Overview" (Kaj Sjoholm); "Foreign Language Content Teaching in Teacher Education at Abo Akademi University" (Kaj…

  18. Heterostructures based on inorganic and organic van der Waals systems

    SciTech Connect

    Lee, Gwan-Hyoung; Lee, Chul-Ho; Zande, Arend M. van der; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Hone, James; Nuckolls, Colin; Heinz, Tony F.; Kim, Philip

    2014-09-01

    The two-dimensional limit of layered materials has recently been realized through the use of van der Waals (vdW) heterostructures composed of weakly interacting layers. In this paper, we describe two different classes of vdW heterostructures: inorganic vdW heterostructures prepared by co-lamination and restacking; and organic-inorganic hetero-epitaxy created by physical vapor deposition of organic molecule crystals on an inorganic vdW substrate. Both types of heterostructures exhibit atomically clean vdW interfaces. Employing such vdW heterostructures, we have demonstrated various novel devices, including graphene/hexagonal boron nitride (hBN) and MoS{sub 2} heterostructures for memory devices; graphene/MoS{sub 2}/WSe{sub 2}/graphene vertical p-n junctions for photovoltaic devices, and organic crystals on hBN with graphene electrodes for high-performance transistors.

  19. Does virtual dimensionality work in hyperspectral images?

    NASA Astrophysics Data System (ADS)

    Bajorski, Peter

    2009-05-01

    The effective dimensionality (ED) of hyperspectral images is often viewed as the dimensionality of an affine subspace defined by linear combinations of spectra of materials present in the image. That affine subspace is expected to give an acceptable approximation to all pixels. At this point, there is no precise definition of ED. In an effort to assess ED, a notion of virtual dimensionality (VD) has been developed, and it is being used in many papers including those published in TGARS. The ever- spreading use of VD warrants its thorough investigation. In this paper, we investigate properties of VD, and we show that VD largely depends on the average value of all spectra rather than on ED. We show specific examples when VD would give entirely misleading results. We also explain fallacies associated with justifications for VD.

  20. Modeling the adsorption of short alkanes in the zeolite SSZ-13 using "van der Waals" DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals

    NASA Astrophysics Data System (ADS)

    Göltl, Florian; Sautet, Philippe

    2014-04-01

    The inclusion of non-local interactions is one of the large challenges in density functional theory. Very promising methods are the vdW-DF2 and BEEF-vdW functionals, which combine a semi-local approximation for exchange interactions and a non-local correlation expression. In this work we apply those functionals to model the adsorption of short alkanes in the zeolite SSZ-13. Even though results for energetics are improved with respect to other vdW-DF based methods, we still find a comparatively large error compared to high-level calculations. These errors result from approximations in the determination of the dielectric function and of the van der Waals kernel. The insights presented in this work will help to understand the performance not only of vdW-DF2 and BEEF-vdW, but all vdW-DF based functionals in various chemically or physically important systems.

  1. Dietary cholecalciferol regulates the recruitment and growth of skeletal muscle fibers and the expressions of myogenic regulatory factors and the myosin heavy chain in European sea bass larvae.

    PubMed

    Alami-Durante, Hélène; Cluzeaud, Marianne; Bazin, Didier; Mazurais, David; Zambonino-Infante, José L

    2011-12-01

    The aim of this study was to determine whether dietary cholecalciferol affects the recruitment and growth of axial skeletal muscle fibers in first-feeding European sea bass. Larvae were fed diets containing 0.28 (VD-L, low dose), 0.69 (VD-C, control dose), or 3.00 (VD-H, high dose) mg cholecalciferol/kg from 9 to 44 d posthatching (dph). Larvae were sampled at 44 dph for quantification of somatic growth, muscle growth, and muscle growth dynamics and at 22 and 44 dph for the relative quantification of transcripts encoded by genes involved in myogenesis, cell proliferation, and muscle structure. The weight increase of the VD-L-fed larvae was less than that of the VD-H-fed group, whereas that of VD-C-fed larvae was intermediate. The level of expression of genes involved in cell proliferation (PCNA) and early myogenesis (Myf5) decreased between 22 and 44 dph, whereas that of the myogenic determination factor MyoD1 and that of genes involved in muscle structure and function (myosin heavy chain, myosin light chains 2 and 3) increased. Dietary cholecalciferol regulated Myf5, MyoD1, myogenin, and myosin heavy chain gene expression, with a gene-specific shape of response. The maximum hypertrophy of white muscle fibers was higher in larvae fed the VD-C and VD-H diets than in larvae fed the VD-L diet. White muscle hyperplasia was highly stimulated in VD-H-fed larvae compared to VD-L- and VD-C-fed ones. These findings demonstrate a dietary cholecalciferol effect on skeletal muscle growth mechanisms of a Teleost species. PMID:22013200

  2. Purification, characterization, and directed evolution study of a vitamin D{sub 3} hydroxylase from Pseudonocardia autotrophica

    SciTech Connect

    Fujii, Yoshikazu; Kabumoto, Hiroki; Nishimura, Kenji; Fujii, Tadashi; Yanai, Satoshi; Takeda, Koji; Tamura, Noriko; Arisawa, Akira; Tamura, Tomohiro

    2009-07-24

    Vitamin D{sub 3} (VD{sub 3}) is a fat-soluble prohormone that plays a crucial role in bone metabolism, immunity, and control of cell proliferation and cell differentiation in mammals. The actinomycete Pseudonocardia autotrophica is capable of bioconversion of VD{sub 3} into its physiologically active forms, namely, 25(OH)VD{sub 3} or 1{alpha},25(OH){sub 2}VD{sub 3}. In this study, we isolated and characterized Vdh (vitamin D{sub 3} hydroxylase), which hydroxylates VD{sub 3} from P. autotrophica NBRC 12743. The vdh gene encodes a protein containing 403 amino acids with a molecular weight of 44,368 Da. This hydroxylase was found to be homologous with the P450 belonging to CYP107 family. Vdh had the same ratio of the V{sub max} values for VD{sub 3} 25-hydroxylation and 25(OH)VD{sub 3} 1{alpha}-hydroxylation, while other enzymes showed preferential regio-specific hydroxylation on VD{sub 3}. We characterized a collection of Vdh mutants obtained by random mutagenesis and obtained a Vdh-K1 mutant by the combination of four amino acid substitutions. Vdh-K1 showed one-order higher VD{sub 3} 25-hydroxylase activity than the wild-type enzyme. Biotransformation of VD{sub 3} into 25(OH)VD{sub 3} was successfully accomplished with a Vdh-expressed recombinant strain of actinobacterium Rhodococcus erythropolis. Vdh may be a useful enzyme for the production of physiologically active forms of VD{sub 3} by a single cytochrome P450.

  3. Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

    SciTech Connect

    Arai, Miho; Moriya, Rai Yabuki, Naoto; Masubuchi, Satoru; Ueno, Keiji; Machida, Tomoki

    2015-09-07

    We investigate the micromechanical exfoliation and van der Waals (vdW) assembly of ferromagnetic layered dichalcogenide Fe{sub 0.25}TaS{sub 2}. The vdW interlayer coupling at the Fe-intercalated plane of Fe{sub 0.25}TaS{sub 2} allows exfoliation of flakes. A vdW junction between the cleaved crystal surfaces is constructed by dry transfer method. We observe tunnel magnetoresistance in the resulting junction under an external magnetic field applied perpendicular to the plane, demonstrating spin-polarized tunneling between the ferromagnetic layered material and the vdW junction.

  4. [Occurrence of Echinococcus multilocularis Leuckart, 1863, in foxes (Vulpes vulpes) in the Czech Republic].

    PubMed

    Pavlásek, I; Chalupský, J; Kolárová, L; Horyna, B; Ritter, J

    1997-12-01

    During the period between December 1994 and December 1996 the authors examined, using the method of helminthological dissection of the intestinal tract in 15 districts of four regions in the Czech Republic a total of 824 foxes from 350 land registers. Echinococcus multilocularis was found in the following regions: South Bohemian (districts Jindrichův Hradec, Ceský Krumlov, Prachatice and Strakonice), Central Bohemian (Benesov district) and North Bohemian (district Teplice and Chomutov). There were 87 positive (10.6%) foxes in 56 places (16%). In some areas of the South Bohemian region examinations of foxes were repeated. It was found that there are places where the prevalence of E. multilocularis varied between 28.6 and 75% (mean 53.7%) but also areas which were repeatedly negative. In 1996 after one-week intervals foxes from the Prachatice district (South Bohemian region) were sent for parasitological examination. During different months of the year the prevalence of E. multilocularis varied between 2.6 and 33.3%. A similar investigation was made during May to October 1996 (except September) also in the district of Ceský Krumlov (South Bohemian region). Tapeworms were found in 7.14 to 66.7% of foxes. PMID:9471307

  5. Vitamin D supplementation improves pathophysiology in a rat model of preeclampsia.

    PubMed

    Faulkner, Jessica L; Cornelius, Denise C; Amaral, Lorena M; Harmon, Ashlyn C; Cunningham, Mark W; Darby, Marie M; Ibrahim, Tarek; Thomas, D'Andrea S; Herse, Florian; Wallukat, Gerd; Dechend, Ralf; LaMarca, Babbette

    2016-02-15

    Deficiency of vitamin D (VD) is associated with preeclampsia (PE), a hypertensive disorder of pregnancy characterized by proinflammatory immune activation. We sought to determine whether VD supplementation would reduce the pathophysiology and hypertension associated with the reduced uterine perfusion pressure (RUPP) rat model of PE. Normal pregnant (NP) and RUPP rats were supplemented with VD2 or VD3 (270 IU and 15 IU/day, respectively) on gestation days 14-18 and mean arterial pressures (MAPs) measured on day 19. MAP increased in RUPP to 123 ± 2 mmHg compared with 102 ± 3 mmHg in NP and decreased to 113 ± 3 mmHg with VD2 and 115 ± 3 mmHg with VD3 in RUPP rats. Circulating CD4+ T cells increased in RUPP to 7.90 ± 1.36% lymphocytes compared with 2.04 ± 0.67% in NP but was lowered to 0.90 ± 0.19% with VD2 and 4.26 ± 1.55% with VD3 in RUPP rats. AT1-AA, measured by chronotropic assay, decreased from 19.5 ± 0.4 bpm in RUPPs to 8.3 ± 0.5 bpm with VD2 and to 15.4 ± 0.7 bpm with VD3. Renal cortex endothelin-1 (ET-1) expression was increased in RUPP rats (11.6 ± 2.1-fold change from NP) and decreased with both VD2 (3.3 ± 1.1-fold) and VD3 (3.1 ± 0.6-fold) supplementation in RUPP rats. Plasma-soluble FMS-like tyrosine kinase-1 (sFlt-1) was also reduced to 74.2 ± 6.6 pg/ml in VD2-treated and 91.0 ± 16.1 pg/ml in VD3-treated RUPP rats compared with 132.7 ± 19.9 pg/ml in RUPP rats. VD treatment reduced CD4+ T cells, AT1-AA, ET-1, sFlt-1, and blood pressure in the RUPP rat model of PE and could be an avenue to improve treatment of hypertension in response to placental ischemia. PMID:26676250

  6. Can l-Cysteine and Vitamin D Rescue Vitamin D and Vitamin D Binding Protein Levels in Blood Plasma of African American Type 2 Diabetic Patients?

    PubMed Central

    Kahlon, Gunjan; Bass, Pat; Levine, Steven N.; Warden, Cassandra

    2015-01-01

    Abstract Aims: Vitamin D (VD) deficiency has become a worldwide epidemic, particularly affecting African Americans (AA). VD deficiency has been implicated in the excessive rate of complications associated with diabetes in AA. Blood levels of VD binding protein (VDBP) and glutathione (GSH) are lower in AA compared with those in Caucasians. This study tested the hypothesis that lower GSH levels are linked to VDBP and VD deficiency in AA-type 2 diabetic (AA-T2D) patients. Blood was analyzed from T2D and nondiabetic subjects (N). Experiments examining GSH deficiency and l-cysteine (LC) supplementation were performed using THP-1 monocytes. Results: Plasma levels of LC, GSH, VDBP, and VD were significantly lower in AA-T2D compared with age-matched AA-N or Caucasian-T2D. Lower levels of LC and GSH showed a significant positive correlation with lower VDBP and VD levels in AA-T2D. GSH deficiency investigated using an antisense approach depleted VDBP/vitamin D receptor (VDR); LC supplementation caused significant upregulation of GSH and of VDBP/VDR, while supplementation with VD+LC caused a significantly greater GSH and VDBP/VDR upregulation compared with that of VD alone in monocytes. Innovation and Conclusion: The reported observations suggest that VD deficiency may be linked to GSH and LC status and lead to a novel hypothesis that supplementation with LC in combination with VD will be effective in increasing VD levels and reducing health disparities in AA. Antioxid. Redox Signal. 23, 688–693. PMID:25816831

  7. Elective cesarean delivery affects gut maturation and delays microbial colonization but does not increase necrotizing enterocolitis in preterm pigs.

    PubMed

    Siggers, R H; Thymann, T; Jensen, B B; Mølbak, L; Heegaard, P M H; Schmidt, M; Buddington, R K; Sangild, P T

    2008-03-01

    Although preterm birth and formula feeding increase the risk of necrotizing enterocolitis (NEC), the influences of cesarean section (CS) and vaginal delivery (VD) are unknown. Therefore, gut characteristics and NEC incidence and severity were evaluated in preterm pigs (92% gestation) delivered by CS or VD. An initial study showed that newborn CS pigs (n = 6) had decreased gastric acid secretion, absorption of intact proteins, activity of brush-border enzymes and pancreatic hydrolases, plasma cortisol, rectal temperature, and changes in blood chemistry, indicating impaired respiratory function, compared with VD littermates (n = 6). In a second experiment, preterm CS (n = 16) and VD (n = 16) pigs were given total parenteral nutrition (36 h) then fed porcine colostrum (VD-COL, n = 6; CS-COL, n = 6) or infant milk formula (VD-FORM, n = 10; CS-FORM, n = 10) for 2 days. Across delivery, FORM pigs showed significantly higher NEC incidence, tissue proinflammatory cytokines (IFN-gamma and IL-6), Clostridium colonization, and impaired intestinal function, compared with COL pigs. NEC incidence was equal for CS (6/16) and VD (6/16) pigs, CS pigs had decreased bacterial diversity and density, higher villus heights, and increased brush-border enzyme activities (lactase, aminopeptidases) compared with VD pigs. In particular, VD-FORM pigs showed reduced mucosal proportions, reduced lactase and aminopeptidases, and increased proinflammatory cytokine IL-6 compared with CS-FORM (P < 0.06). Despite the initial improvement of intestinal and metabolic functions following VD, gut function, and inflammation were similar, or more negatively affected in VD neonates than CS neonates. Both delivery modes exhibited positive and negative influences on the preterm gut, which may explain the similar NEC incidence. PMID:18160527

  8. van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces.

    PubMed

    Dabaghmanesh, Samira; Neyts, Erik C; Partoens, Bart

    2016-08-17

    van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of α-Cr2O3, α-Fe2O3, and α-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. PMID:27494541

  9. Analysis of Carbon Nanotube Metal-Semiconductor Diode Device

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Biegel, Bryan (Technical Monitor)

    2002-01-01

    We study recently reported drain current Id-drain voltage Vd characteristics of a carbon nanotube metal semiconductor diode device with the gate voltage Vg applied to modulate the carrier density in the nanotube. The diode was kink-shaped at the metal-semiconductor interface. It was shown that (1) larger negative Vg blocked Id more effectively in the negative Vd region, resulting in the rectifying Id-Vd characteristics, and that (2) positive Vg allowed Id in the both Vd polarities, resulting in the non-rectifying characteristics. The negative Vd was the Schottky reverse direction, judging from the negligible Id behavior for a wide region of -4 V less than Vd less than 0 V, with Vg = -4 V. Such negative Vg would attract positive charges from the metallic electrodes (charge reservoir) to the nanotube and lower the nanotube Fermi energy (EF). With larger negative Vg, the experiment showed that the Schottky forward direction (Vd greater than 0) had a smaller turn-on voltage and the Schottky reverse direction (Vd less than 0) was more resistant to the tunneling breakdown. Therefore, the majority carriers in the transport would be electrons since they can see a lower tunneling barrier (shallower built-in potential) in the forward direction when EF is lowered, and a thicker tunneling barrier (Schottky barrier) in the reverse direction due to the reduction in the electron density when EF is lowered.

  10. Virtual dimensionality analysis for hyperspectral imagery

    NASA Astrophysics Data System (ADS)

    Chang, Chein-I.; Lee, Li-Chien; Paylor, Drew

    2015-05-01

    Virtual dimensionality (VD) has been widely used to estimate number of endmembers in the past. Unfortunately, the original idea of VD was developed to specify the number of spectrally distinct signatures in hyperspectral data where there is no provided specific definition of what "spectrally distinct signatures" are. As a result, many techniques developed to estimate VD have produced various values for VD. This paper addresses this issue by develops a target specified VD (TSVD) theory where the value of VD is completely determined by targets of interest. In particular, the VD techniques can be categorized according to targets characterized by eigenvalues/eigenvectors and real target signal sources which are used for a binary composite hypothesis testing problem. For the latter case the Automatic Target Generation Process (ATGP) is particularly used to generate real target signal sources to replace eigenvalues/eigenvectors as signal sources to be used for the binary hypothesis testing problem. In order to find probability distributions under each hypothesis the extreme theory used by Maximum Orthogonal Complement Algorithm (MOCA) is used for their derivations. As a result, VD can be estimated by two types of signals sources, eigenvalues/eigenvectors along with two types of detectors, maximum likelihood detector and Neyman-Pearson detector.

  11. Bone characteristics of 16 wk-old turkeys subjected to different dietary regimens and simulated stress

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The effects of a yeast extract (YE) feed supplement and/or vitamin D3 (VD) on the bone properties of 16 wk-old turkeys, transiently subjected to a simulated stress using dexamethasone (Dex), were determined. The turkeys were fed diets with or without YE and/or VD during 6, 11, and 15 wk post hatch, ...

  12. Verbal Discrimination Learning in a Random Mixture of Two-, Three-, and Four-Word Items with Two Stimulus Presentation Rates.

    ERIC Educational Resources Information Center

    Bugarin, Temotio Espina, Jr.

    The purpose of this experiment was to determine whether a constant information processing rate would occur when subjects in verbal discrimination (VD) learning were presented a mixture of items of different lengths. Forty-two Naval Postgraduate School students served in a VD experiment with a random mixture of two-, three-, and four-word items at…

  13. Effects of yeast extract and vitamin D on turkey mortality and cellulitis incidence in a transport stress model.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We evaluated yeast extract (YE) and vitamin D (VD) in turkeys treated with dexamethasone (Dex) at intervals designed to simulate transport stress during a 3 stage growout. YE but not VD decreased early mortality (P = 0.001) and mortality at wk 7 (P= 0.02) and wk 12 (P = 0.002) but not wk 16. Celluli...

  14. Physisorption of nucleobases on graphene: a comparative van der Waals study

    NASA Astrophysics Data System (ADS)

    Le, Duy; Kara, Abdelkader; Schröder, Elsebeth; Hyldgaard, Per; Rahman, Talat S.

    2012-10-01

    The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102 073005) and our simplified version of this approach (here called sTS), the van der Waals density functional vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401) and vdW-DF2 (Lee et al 2010 Phys. Rev. B 82 081101), and DFT-D2 (Grimme 2006 J. Comput. Chem. 27 1787) and DFT-D3 (Grimme et al 2010 J. Chem. Phys. 132 154104) methods. The binding energies of nucleobases on graphene are found to be in the following order: G > A > T > C > U within TS, sTS, vdW-DF, and DFT-D2, and in the following order: G > A > T ˜ C > U within DFT-D3 and vdW-DF2. The binding separations are found to be different within different methods and in the following order: DFT-D2 < TS < DFT-D3 ˜ vdW-DF2 < vdW-DF. We also comment on the efficiency of combining the DFT-D approach and vdW-DF to study systems with van der Waals interactions.

  15. 14 CFR 23.1505 - Airspeed limitations.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... sufficiently below VD/MD, or VDF/MDF for jets, and the maximum speed shown under § 23.251 to make it highly... VMO/MMO and VD/MD, or VDF/MDF for jets, may not be less than that determined under § 23.335(b), or...

  16. 14 CFR 23.1505 - Airspeed limitations.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... sufficiently below VD/MD, or VDF/MDF for jets, and the maximum speed shown under § 23.251 to make it highly... VMO/MMO and VD/MD, or VDF/MDF for jets, may not be less than that determined under § 23.335(b), or...

  17. 14 CFR 23.1505 - Airspeed limitations.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... speed VC/MC and so that it is sufficiently below VD/MD, or VDF/MDF for jets, and the maximum speed shown... operations. (3) The speed margin between VMO/MMO and VD/MD, or VDF/MDF for jets, may not be less than...

  18. Genomic organization and reproductive regulation of a large lipid transfer protein in the varroa mite, Varroa destructor (Anderson & Trueman).

    PubMed

    Cabrera, A R; Shirk, P D; Duehl, A J; Donohue, K V; Grozinger, C M; Evans, J D; Teal, P E A

    2013-10-01

    The complete genomic region and corresponding transcript of the most abundant protein in phoretic varroa mites, Varroa destructor (Anderson & Trueman), were sequenced and have homology with acarine hemelipoglycoproteins and the large lipid transfer protein (LLTP) super family. The genomic sequence of VdLLTP included 14 introns and the mature transcript coded for a predicted polypeptide of 1575 amino acid residues. VdLLTP shared a minimum of 25% sequence identity with acarine LLTPs. Phylogenetic assessment showed VdLLTP was most closely related to Metaseiulus occidentalis vitellogenin and LLTP proteins of ticks; however, no heme binding by VdLLTP was detected. Analysis of lipids associated with VdLLTP showed that it was a carrier for free and esterified C12 -C22 fatty acids from triglycerides, diacylglycerides and monoacylglycerides. Additionally, cholesterol and β-sitosterol were found as cholesterol esters linked to common fatty acids. Transcript levels of VdLLTP were 42 and 310 times higher in phoretic female mites when compared with males and quiescent deutonymphs, respectively. Coincident with initiation of the reproductive phase, VdLLTP transcript levels declined to a third of those in phoretic female mites. VdLLTP functions as an important lipid transporter and should provide a significant RNA interference target for assessing the control of varroa mites. PMID:23834736

  19. Impairment of vitamin D metabolism due to environmental cadmium exposure, and possible relevance to sex-related differences in vulnerability to the bone damage

    SciTech Connect

    Tsuritani, Ikiko; Honda, Ryumon; Ishizaki, Masao; Yamada, Yuichi ); Kido, Teruhiko; Nogawa, Koji )

    1992-12-01

    To determine whether depleted serum 1[alpha],25-dihydroxyvitamin D (VD) concentrations are associated with cadmium (Cd)-induced renal damage, the relationships between four indices of renal function and two indicators of bone metabolism, that is, serum VD and parathyroid hormone (PTH) concentrations, were analyzed in 30 male and 44 female subjects exposed to environmental Cd. Also, these associations were compared in male and female subjects to evaluate sex-related differences in vulnerability to the bone damage observed in Cd-exposed persons. Serum VD decreased significantly with declines in creatinine clearance and percentage tubular reabsorption of phosphate, and with increases in serum creatinine and serum [beta][sub 2]-microglobulin ([beta][sub 2]m) concentrations in the female subjects exposed to Cd, but not in the male subjects. The correlation between serum VD and PTH levels was also significant only in the females. Correlation coefficients between serum [beta][sub 2]m and VD and those between serum PTH and VD in both sexes were significantly different. These results suggest that renal damage due to Cd exposure leads to the decreases in the serum VD level and increases in serum PTH level, and that the more marked changes in serum VD and PTH in the women may play a role in the development of sex-related differences in Cd-induced bone injury.

  20. The Impact of Maternal Vitamin D Status on Offspring Brain Development and Function: a Systematic Review.

    PubMed

    Pet, Milou A; Brouwer-Brolsma, Elske M

    2016-07-01

    Various studies have examined associations between maternal vitamin D (VD) deficiency and offspring health, including offspring brain health. The purpose of this review was to summarize current evidence concerning the impact of maternal VD deficiency on brain development and function in offspring. A systematic search was conducted within Medline (on Ovid) for studies published through 7 May 2015. Animal and human studies that examined associations between maternal VD status or developmental VD deficiency and offspring brain development and function were included. A total of 26 animal studies and 10 human studies met the inclusion criteria. Several animal studies confirmed the hypothesis that low prenatal VD status may affect brain morphology and physiology as well as behavioral outcomes. In humans, subtle cognitive and psychological impairments in offspring of VD-deficient mothers were observed. However, data obtained from animal and human studies provide inconclusive evidence, and results seem to depend on strain or race and age of offspring. To conclude, prenatal VD status is thought to play an important role in brain development, cognitive function, and psychological function. However, results are inconclusive; validation of these findings and investigation of underlying mechanisms are required. Thus, more investigation is needed before recommending supplementation of VD during pregnancy to promote brain health of offspring. PMID:27422502

  1. Pulmonary administration of 1,25-dihydroxyvitamin D3 to the lungs induces alveolar regeneration in a mouse model of chronic obstructive pulmonary disease.

    PubMed

    Horiguchi, Michiko; Hirokawa, Mai; Abe, Kaori; Kumagai, Harumi; Yamashita, Chikamasa

    2016-07-10

    Chronic obstructive pulmonary disease (COPD) is a progressive respiratory disease with several causes, including smoking, and no curative therapeutic agent is available, particularly for destructive alveolar lesions. In this study, we investigated the differentiation-inducing effect on undifferentiated lung cells (Calu-6) and the alveolar regenerative effect of the active vitamin 1,25-dihydroxy vitamin D3 (VD3) with the ultimate goal of developing a novel curative drug for COPD. First, the differentiation-inducing effect of VD3 on Calu-6 cells was evaluated. Treatment with VD3 increased the proportions of type I alveolar epithelial (AT-I) and type II alveolar epithelial (AT-II) cells constituting alveoli in a concentration- and treatment time-dependent manner, demonstrating the potent differentiation-inducing activity of VD3 on Calu-6 cells. We thus administered VD3 topically to the mice lung using a previously developed intrapulmonary administration via self-inhalation method. To evaluate the alveolus-repairing effect of VD3, we administered VD3 intrapulmonarily to elastase-induced COPD model mice and computed the mean distance between the alveolar walls as an index of the extent of alveolar injury. Results showed significant decreases in the alveolar wall distance in groups of mice that received 0.01, 0.1, and 1μg/kg of intrapulmonary VD3, revealing excellent alveolus-regenerating effect of VD3. Furthermore, we evaluated the effect of VD3 on improving respiratory function using a respiratory function analyzer. Lung elasticity and respiratory competence [forced expiratory volume (FEV) 1 s %] are reduced in COPD, reflecting advanced emphysematous changes. In elastase-induced COPD model mice, although lung elasticity and respiratory competence were reduced, VD3 administered intrapulmonarily twice weekly for 2weeks recovered tissue elastance and forced expiratory volume in 0.05s to the forced vital capacity, which are indicators of lung elasticity and respiratory

  2. Approximate entropy analysis of event-related potentials in patients with early vascular dementia.

    PubMed

    Xu, Jin; Sheng, Hengsong; Lou, Wutao; Zhao, Songzhen

    2012-06-01

    This study investigated differences in event-related potential (ERP) parameters among early vascular dementia (VD) patients, healthy elder controls (ECs), and young controls (YCs). A visual "oddball" color identification task was performed while individuals' electroencephalograms (EEGs) were recorded. Approximate entropy (ApEn), a nonlinear measure, along with P300 latencies and amplitudes were used to analyze ERP data and compare these three groups. The patients with VD showed more complex ERP waveforms and higher ApEn values than did ECs while performing the visual task. It was further found that patients with VD showed reduced P300 amplitudes and increased latencies. The results indicate that patients with VD have fewer attention resources to devote to processing stimuli, lower speed of stimulus classification, and lower synchrony in their cortical activity during the response period. We suggest that ApEn, as a measure of ERP complexity, is a promising marker for early diagnosis of VD. PMID:22659716

  3. Interlayer Transition and Infrared Photodetection in Atomically Thin Type-II MoTe2/MoS2 van der Waals Heterostructures.

    PubMed

    Zhang, Kenan; Zhang, Tianning; Cheng, Guanghui; Li, Tianxin; Wang, Shuxia; Wei, Wei; Zhou, Xiaohao; Yu, Weiwei; Sun, Yan; Wang, Peng; Zhang, Dong; Zeng, Changgan; Wang, Xingjun; Hu, Weida; Fan, Hong Jin; Shen, Guozhen; Chen, Xin; Duan, Xiangfeng; Chang, Kai; Dai, Ning

    2016-03-22

    We demonstrate the type-II staggered band alignment in MoTe2/MoS2 van der Waals (vdW) heterostructures and an interlayer optical transition at ∼1.55 μm. The photoinduced charge separation between the MoTe2/MoS2 vdW heterostructure is verified by Kelvin probe force microscopy (KPFM) under illumination, density function theory (DFT) simulations and photoluminescence (PL) spectroscopy. Photoelectrical measurements of MoTe2/MoS2 vdW heterostructures show a distinct photocurrent response in the infrared regime (1550 nm). The creation of type-II vdW heterostructures with strong interlayer coupling could improve our fundamental understanding of the essential physics behind vdW heterostructures and help the design of next-generation infrared optoelectronics. PMID:26950255

  4. Coincident-site lattice matching during van der Waals epitaxy

    PubMed Central

    Boschker, Jos E.; Galves, Lauren A.; Flissikowski, Timur; Lopes, Joao Marcelo J.; Riechert, Henning; Calarco, Raffaella

    2015-01-01

    Van der Waals (vdW) epitaxy is an attractive method for the fabrication of vdW heterostructures. Here Sb2Te3 films grown on three different kind of graphene substrates (monolayer epitaxial graphene, quasi freestanding bilayer graphene and the SiC (6√3 × 6√3)R30° buffer layer) are used to study the vdW epitaxy between two 2-dimensionally (2D) bonded materials. It is shown that the Sb2Te3 /graphene interface is stable and that coincidence lattices are formed between the epilayers and substrate that depend on the size of the surface unit cell. This demonstrates that there is a significant, although relatively weak, interfacial interaction between the two materials. Lattice matching is thus relevant for vdW epitaxy with two 2D bonded materials and a fundamental design parameter for vdW heterostructures. PMID:26658715

  5. Modulation of lung inflammation by vessel dilator in a mouse model of allergic asthma

    PubMed Central

    Wang, Xiaoqin; Xu, Weidong; Kong, Xiaoyuan; Chen, Dongqing; Hellermann, Gary; Ahlert, Terry A; Giaimo, Joseph D; Cormier, Stephania A; Li, Xu; Lockey, Richard F; Mohapatra, Subhra; Mohapatra, Shyam S

    2009-01-01

    Background Atrial natriuretic peptide (ANP) and its receptor, NPRA, have been extensively studied in terms of cardiovascular effects. We have found that the ANP-NPRA signaling pathway is also involved in airway allergic inflammation and asthma. ANP, a C-terminal peptide (amino acid 99–126) of pro-atrial natriuretic factor (proANF) and a recombinant peptide, NP73-102 (amino acid 73–102 of proANF) have been reported to induce bronchoprotective effects in a mouse model of allergic asthma. In this report, we evaluated the effects of vessel dilator (VD), another N-terminal natriuretic peptide covering amino acids 31–67 of proANF, on acute lung inflammation in a mouse model of allergic asthma. Methods A549 cells were transfected with pVD or the pVAX1 control plasmid and cells were collected 24 hrs after transfection to analyze the effect of VD on inactivation of the extracellular-signal regulated receptor kinase (ERK1/2) through western blot. Luciferase assay, western blot and RT-PCR were also performed to analyze the effect of VD on NPRA expression. For determination of VD's attenuation of lung inflammation, BALB/c mice were sensitized and challenged with ovalbumin and then treated intranasally with chitosan nanoparticles containing pVD. Parameters of airway inflammation, such as airway hyperreactivity, proinflammatory cytokine levels, eosinophil recruitment and lung histopathology were compared with control mice receiving nanoparticles containing pVAX1 control plasmid. Results pVD nanoparticles inactivated ERK1/2 and downregulated NPRA expression in vitro, and intranasal treatment with pVD nanoparticles protected mice from airway inflammation. Conclusion VD's modulation of airway inflammation may result from its inactivation of ERK1/2 and downregulation of NPRA expression. Chitosan nanoparticles containing pVD may be therapeutically effective in preventing allergic airway inflammation. PMID:19615076

  6. Vitamin D supplementation blocks pulmonary structural and functional changes in a rat model of perinatal vitamin D deficiency

    PubMed Central

    Yurt, Methap; Liu, Jie; Sakurai, Reiko; Gong, Ming; Husain, Sumair M.; Siddiqui, Mohammed A.; Husain, Maleha; Villarreal, Patricia; Akcay, Fatih; Torday, John S.

    2014-01-01

    Whereas epidemiological data strongly link vitamin D (VD) deficiency to childhood asthma, the underlying molecular mechanisms remain unknown. Although VD is known to stimulate alveolar epithelial-mesenchymal interactions, promoting perinatal lung maturation, whether VD supplementation during this period protects against childhood asthma has not been demonstrated experimentally. Using an in vivo rat model, we determined the effects of perinatal VD deficiency on overall pulmonary function and the tracheal contraction as a functional marker of airway contractility. One month before pregnancy, rat dams were put on either a no cholecalciferol-added or a 250, 500, or 1,000 IU/kg cholecalciferol-added diet, which was continued throughout pregnancy and lactation. At postnatal day 21, offspring plasma 25(OH)D levels and pulmonary function (whole body plethysmography and tracheal contraction response to acetylcholine) were determined. 25(OH)D levels were lowest in the no cholecalciferol-supplemented group, increasing incrementally in response to cholecalciferol supplementation. Compared with the 250 and 500 IU/kg VD-supplemented groups, the no cholecalciferol-supplemented group demonstrated a significant increase in airway resistance following methacholine challenge. However, the cholecalciferol deficiency-mediated increase in tracheal contractility in the cholecalciferol-depleted group was only blocked by supplementation with 500 IU/kg cholecalciferol. Therefore, in addition to altering alveolar epithelial-mesenchymal signaling, perinatal VD deficiency also alters airway contractility, providing novel insights to asthma pathogenesis in perinatally VD-deficient offspring. Perinatal VD supplementation at 500 IU/kg appears to effectively block these effects of perinatal VD deficiency in the rat model used, providing a strong clinical rationale for effective perinatal VD supplementation for preventing childhood asthma. PMID:25305247

  7. Plasma cytokines profile in older subjects with late onset Alzheimer's disease or vascular dementia.

    PubMed

    Zuliani, G; Ranzini, M; Guerra, G; Rossi, L; Munari, M R; Zurlo, A; Volpato, S; Atti, A R; Blè, A; Fellin, R

    2007-10-01

    Some cytokines have been involved in the pathogenesis of late onset Alzheimer's disease (LOAD). A possible increase in plasma cytokines levels has been reported in LOAD and vascular dementia (VD), but the results of previous studies are conflicting. We evaluated the plasma levels of IL-6, TNF-alpha, IL-1beta, and IL-10 in four groups of older individuals: 60 patients with LOAD, 80 patients with VD, 40 subjects with cerebrovascular disease but without dementia (CDND), and 42 controls (C). By analysis of covariance (adjustment for age, gender, coronary heart disease, diabetes, hypertension, smoking, and alcohol consumption) we found that: *IL-1beta was higher in VD, LOAD, and CDND compared with controls (p<0.005). *TNF-alpha was higher in VD and LOAD compared to C (p<0.05), and in VD compared to LOAD (p<0.03). *IL-6 was higher in VD compared with LOAD (p<0.03). No differences in IL-10 values were found (Kruskal-Wallis, Asymp. Sig. 0.14). By logistic regression analysis, we demonstrated that high levels (defined as above the median) of IL-1beta and TNF-alpha, but not of IL-6, were associated with increased likelihood of having VD and LOAD compared to C, while high IL-6 levels were associated with a increased probability of having VD, compared with LOAD. Our study support the notion of a low-grade systemic inflammation in older patients with LOAD or VD, characterized by an increase in plasma IL-1beta and TNF-alpha levels. The high IL-6 levels found in VD might be not a specific finding, as it might come from several conditions including atherosclerosis and related vascular risk factors, comorbidity, and frailty. PMID:16600299

  8. Prevalence of high risk Tl-201 scintigraphic findings in patients with coronary artery disease: Relation to coronary anatomy and ECG stress test findings

    SciTech Connect

    Ryan, J.M.; Nygaard, T.W.; Gibson, R.S.; Gascho, J.A.; Watson, D.D.; Beller, G.A.

    1984-01-01

    The prevalence of a high risk exercise (Ex) Tl-201 (Tl) scintigram (scint) was determined in 295 consecutive patients (pts) with angiographic (angio) (>50% stenosis) coronary artery disease (CAD) and correlated with extent of CAD and Ex stress test findings. A high risk scint by quantitative criteria was defined as either: 1) a typical left main (LM) CAD pattern showing greater than or equal to 25% homogenous disease in Tl activity in septal and posterolateral walls; 2) a multivessel disease (MVD) pattern showing abnormal Tl uptake and/or washout in multiple vascular scan segments; 3) increased lung Tl uptake. The typical LMCAD pattern was observed in 6 of 43 pts (14%) with LMCAD compared to 2% of 53 pts with 3VD (p=0.03), 3% of 99 pts with 2VD (p=0.02) and 2% of 100 pts with 1VD (p-0.01). The MVD scint pattern was seen in 67% of pts with LMCAD compared to 49% (p=0.05) in 3VD pts, 41% (p=0.004) in 2VD pts and 24% (p=<0.0001) in 1VD pts. Prevalence of abnormal lung Tl was comparable in LMCAD (42%), 3VD (38%) and 2VD (34%) pts, but greater than observed in 1VD pts (26%; p=0.05). High risk ECG stress test was defined as 2 or more of: 1) >2.0 mm of ST decreasing; 2) greater than or equal to1.0 mm ST decreasing persisting >5 min post-EX; 3) ST decreasing at less than or equal to5 METS; 4) greater than or equal to10 mm Hg decreasing in Ex blood pressure. A high risk ECG stress test was observed in 58% of LMCAD pts compared to 32% of 3VD pts (p=0.009), 31% of 2VD pts (p=0.003) and 16% of 1VD pts (p<0.0001). Eighty-six % of LMCAD and 70% of 2 and 3VD pts had either a high risk Ex scint or stress test. Thus, EX Tl-201 scint appears useful in identifying high risk CAD pts.

  9. Effect of vitamin D3 on production of progesterone in porcine granulosa cells by regulation of steroidogenic enzymes

    PubMed Central

    Hong, So-Hye; Lee, Jae-Eon; Kim, Hong Sung; Jung, Young-Jin; Hwang, DaeYoun; Lee, Jae Ho; Yang, Seung Yun; Kim, Seung-Chul; Cho, Seong-Keun; An, Beum-Soo

    2016-01-01

    Abstract 1,25-dihydroxyvitamin D3 (VD3), an active form of Vitamin D, is photosynthesized in the skin of vertebrates in response to solar ultraviolet B radiation (UV-B). VD3 deficiency can cause health problems such as immune disease, metabolic disease, and bone disorders. It has also been demonstrated that VD3 is involved in reproductive functions. Female sex hormones such as estrogen and progesterone are biosynthesized mainly in ovarian granulosa cells as the ovarian follicle develops. The functions of sex hormones include regulation of the estrus cycle and puberty as well as maintenance of pregnancy in females. In this study, we isolated granulosa cells from porcine ovaries and cultured them for experiments. To examine the effects of VD3 on ovarian granulosa cells, the mRNA and protein levels of genes were analyzed by Real-time PCR and Western blotting assay. Production of progesterone from granulosa cells was also measured by ELISA assay. As a result, transcriptional and translational regulation of progesterone biosynthesis-related genes in granulosa cells was significantly altered by VD3. Furthermore, progesterone concentrations in porcine granulosa cell-cultured media decreased in response to VD3. These results show that VD3 was a strong regulator of sex steroid hormone production in porcine granulosa cells, suggesting that vitamin D deficiency may result in inappropriate sexual development of industrial animals and eventually economic loss. PMID:27533930

  10. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  11. Effect of vitamin D3 on production of progesterone in porcine granulosa cells by regulation of steroidogenic enzymes.

    PubMed

    Hong, So-Hye; Lee, Jae-Eon; Kim, Hong Sung; Jung, Young-Jin; Hwang, DaeYoun; Lee, Jae Ho; Yang, Seung Yun; Kim, Seung-Chul; Cho, Seong-Keun; An, Beum-Soo

    2016-05-01

    1,25-dihydroxyvitamin D3 (VD3), an active form of Vitamin D, is photosynthesized in the skin of vertebrates in response to solar ultraviolet B radiation (UV-B). VD3 deficiency can cause health problems such as immune disease, metabolic disease, and bone disorders. It has also been demonstrated that VD3 is involved in reproductive functions. Female sex hormones such as estrogen and progesterone are biosynthesized mainly in ovarian granulosa cells as the ovarian follicle develops. The functions of sex hormones include regulation of the estrus cycle and puberty as well as maintenance of pregnancy in females. In this study, we isolated granulosa cells from porcine ovaries and cultured them for experiments. To examine the effects of VD3 on ovarian granulosa cells, the mRNA and protein levels of genes were analyzed by Real-time PCR and Western blotting assay. Production of progesterone from granulosa cells was also measured by ELISA assay. As a result, transcriptional and translational regulation of progesterone biosynthesis-related genes in granulosa cells was significantly altered by VD3. Furthermore, progesterone concentrations in porcine granulosa cell-cultured media decreased in response to VD3. These results show that VD3 was a strong regulator of sex steroid hormone production in porcine granulosa cells, suggesting that vitamin D deficiency may result in inappropriate sexual development of industrial animals and eventually economic loss. PMID:27533930

  12. Vitamin D inhibits the occurrence of experimental cerebral malaria in mice by suppressing the host inflammatory response

    PubMed Central

    He, Xiyue; Yan, Juan; Zhu, Xiaotong; Wang, Qinghui; Pang, Wei; Qi, Zanmei; Wang, Meilian; Luo, Enjie; Parker, Daniel M.; Cantorna, Margherita T.; Cui, Liwang; Cao, Yaming

    2014-01-01

    In animal models of experimental cerebral malaria (ECM), neuropathology is associated with an overwhelming inflammatory response and sequestration of leucocytes and parasite-infected red blood cells in the brain. Here we explored the effect of vitamin D (VD, cholecalciferol) treatment on host immunity and outcome of ECM in C57BL/6 mice during Plasmodium berghei ANKA (PbA) infection. We observed that oral administration of VD both before and after PbA infection completely protected mice from ECM. VD administration significantly dampened the inducible systemic inflammatory responses with reduced circulating cytokines IFN-γ and TNF and decreased expression of these cytokines by the spleen cells. Meanwhile, VD also resulted in decreased expression of the chemokines CXCL9 and CXCL10 and cytoadhesion molecules (ICAM-1, VCAM-1 and CD36) in the brain, leading to reduced accumulation of pathogenic T cells in the brain and ultimately substantial improvement of the blood-brain barriers of PbA-infected mice. In addition, VD inhibited the differentiation, activation and maturation of splenic dendritic cells. Meanwhile, regulatory T cells and IL-10 expression levels were upregulated upon VD treatment. These data collectively demonstrated the suppressive function of VD on host inflammatory responses, which provides significant survival benefits in the murine ECM model. PMID:24965778

  13. C–C motif ligand 11 reduction in CLL patients serum after vitamin D supplementation

    PubMed Central

    Kubeczko, Marcin; Nowara, Elżbieta; Karwasiecka, Dobromiła; Siewior, Grażyna; Czajka-Francuz, Paulina; Chudek, Jerzy; Wojnar, Jerzy

    2016-01-01

    Background: Vitamin D (VD) deficiency results in a worse prognosis in patients with chronic lymphocytic leukemia (CLL) and may affect the production of cytokines. Nonetheless, there is the lack of studies dealing with VD supplementation and its impact on chemokines in CLL patients. Aim: The primary endpoint of our interventional study was to evaluate the effect of cholecalciferol supplementation on serum chemokines levels in CLL patients. Materials and methods: Eighteen subjects with CLL were enrolled for the study. Six-month-long cholecalciferol supplementation was performed in CLL patients with serum 25-OH-D3 levels below 30 ng/ml. Cytokines levels were assessed at the beginning of the study and after 6 months. Baseline measurements of cytokines were compared to those in apparently healthy controls. Results: Increased levels of CCL2, CCL3, CCL4, CXCL8, CXCL10, TNFα, bFGF, G-CSF, and VEGF were found in CLL patients in comparison with the healthy controls. In the course of the VD supplementation a decrease in serum levels of chemokines CCL11, CCL3, and cytokine PDGF-BB was observed. The decrease of CCL11 was found in CLL patients on VD supplementation solely, whereas the decrease of CCL3 and PDGF-BB was observed in CLL subjects on both chemotherapy and VD supplementation. Conclusion: The VD supplementation may exert beneficial effect on chemokines levels in CLL patients with VD deficiency. PMID:26902783

  14. Synergistic Effect of Vaginal Trauma and Ovariectomy in a Murine Model of Stress Urinary Incontinence: Upregulation of Urethral Nitric Oxide Synthases and Estrogen Receptors

    PubMed Central

    Chen, Huey-Yi; Chen, Wen-Chi; Lin, Yu-Ning

    2014-01-01

    The molecular mechanisms underlying stress urinary incontinence (SUI) are unclear. We aimed to evaluate the molecular alterations in mice urethras following vaginal trauma and ovariectomy (OVX). Twenty-four virgin female mice were equally distributed into four groups: noninstrumented control; vaginal distension (VD) group; OVX group; and VD + OVX group. Changes in leak point pressures (LPPs), genital tract morphology, body weight gain, plasma 17β-estradiol level and expressions of neuronal nitric oxide synthase (nNOS), induced nitric oxide synthase (iNOS), and estrogen receptors (ERs—ERα and ERβ) were analyzed. Three weeks after VD, the four groups differed significantly in genital size and body weight gain. Compared with the control group, the plasma estradiol levels were significantly decreased in the OVX and VD + OVX groups, and LPPs were significantly decreased in all three groups. nNOS, iNOS, and ERα expressions in the urethra were significantly increased in the VD and VD + OVX groups, whereas ERβ expression was significantly increased only in the VD + OVX group. These results show that SUI following vaginal trauma and OVX involves urethral upregulations of nNOS, iNOS, and ERs, suggesting that NO- and ER-mediated signaling might play a role in the synergistic effect of birth trauma and OVX-related SUI pathogenesis. PMID:25258476

  15. Persistence of Neonatal Brachial Plexus Palsy Associated with Maternally Reported Route of Delivery: Review of 387 Cases.

    PubMed

    Chang, Kate W-C; Ankumah, Nana-Ama E; Wilson, Thomas J; Yang, Lynda J-S; Chauhan, Suneet P

    2016-07-01

    Objective The factors associated with persistent neonatal brachial plexus palsy (PNBPP) are unknown. Our objectives are to compare PNBPP at 1 and 2 years in children delivered via vaginal delivery (VD) versus cesarean delivery (CD) and in children delivered via VD with or without reported shoulder dystocia (SD). Study Design Retrospective cohort of children diagnosed with neonatal brachial plexus palsy (NBPP). Maternally reported delivery history and presence of SD were recorded with Student t-test, chi-square test, and odds ratio (OR) with 95% confidence intervals (CI) calculated for comparisons. Results Of 387 cases of NBPP, 8% (30) delivered via CD. Rates of PNBPP were higher in the VD group at 1 and 2 years (60% of CD and 85% of VD; OR, 0.26; 95% CI, 0.11-0.62 at 1 year; 33% of CD and 73% of VD; OR, 0.15; 95% CI, 0.05-0.39 at 2 years). There was no difference in PNBPP in women with VD with or without maternally reported SD (87 vs. 85%, p = 0.68 at 1 year; 64 vs. 61%, p = 0.61 at 2 years). Conclusion PNBPP is possible with CD, and there is no difference in PNBPP in VD with or without maternally reported SD. A prospective study is warranted to ascertain associative factors. PMID:26890435

  16. Influence of respiratory dead space on lung clearance index in preterm infants.

    PubMed

    Neumann, Roland P; Pillow, J Jane; Thamrin, Cindy; Frey, Urs; Schulzke, Sven M

    2016-03-01

    Lung clearance index (LCI), a marker of ventilation inhomogeneity derived from multiple breath washout (MBW), is used for clinical monitoring and as a key outcome of clinical trials in infants and children with cystic fibrosis. Utility of LCI is controversial in preterm infants with bronchopulmonary dysplasia (BPD) who tend to have high dead space to tidal volume ratio (VD/VT). We investigated the effect of VD/VT on LCI in a cohort of preterm infants with and without BPD and term healthy controls. We analyzed MBW data from 455 infants at a mean (SD) of 43.4 (3.5) w postmenstrual age. VD was estimated from the molar mass signal of an ultrasonic flowmeter (VD,MM). LCI was associated with VD,MM/VT (r(2)=0.13, p<0.001) but was not associated with BPD. Adjusting for VD,MM/VT did not reveal an association between LCI and BPD. We conclude that VD,MM/VT is a relevant factor when interpreting LCI in this population but the effect size of this association is moderate. PMID:26742626

  17. Transmyometrial versus very difficult transcervical embryo transfer: efficacy and safety.

    PubMed

    Khairy, Mohammed; Shah, Hany; Rajkhowa, Madhurima

    2016-05-01

    A difficult and traumatic embryo transfer can negatively impact on embryo implantation. This study retrospectively compared the outcomes of "very difficult transcervical embryo transfer" (vdTCET) versus transmyometrial embryo transfer (TMET) in a single centre over 10 years, reporting on 128 patients with vdTCET and 46 patients with TMET. The definition of vdTCET was a procedure rated by an experienced practitioner (with more than 100 transfers per year for >2 years) as very difficult and required two or more of the following: use of tenaculum, change of embryo transfer catheter and use of a stylet, reloading of the embryos or cancelling the procedure and freezing the embryo to transfer after cervical dilatation. The clinical pregnancy rates for TMET and vdTCET were 32.6% and 25%, respectively and the live birth rates were 26.1% and 16.4%, respectively. There was only one case of minor bleeding in the TMET group (2.2%). This study showed that TMET is a good alternative option in cases of vdTCET where it is impossible to achieve transcervical embryo transfer and may benefit cases with repeated failed cycles after vdTCET. Its superiority over vdTCET however could not be demonstrated. PMID:26968927

  18. Hippocampal diffusion tensor imaging microstructural changes in vascular dementia.

    PubMed

    Ostojic, Jelena; Kozic, Dusko; Pavlovic, Aleksandra; Semnic, Marija; Todorovic, Aleksandar; Petrovic, Kosta; Covickovic-Sternic, Nadezda

    2015-12-01

    To explore microstructural integrity of hippocampus in vascular dementia (VD) using DTI. Twenty-five individuals with VD, without magnetic resonance imaging (MRI) evidence of gray matter pathology, and 25 matched healthy control (HC) individuals underwent a 3T MRI protocol including T2, FLAIR, and PD in the axial plane, 3D whole-brain T1-weighted with an isotropic resolution of 1 mm, and DTI acquired using 64 diffusion sensitizing directions, b value of 1,500 s/mm(2), 65 axial slices, isotropic resolution of 1.8 mm. Images were processed to obtain indices of microstructural variations of bilateral hippocampi. Mean diffusivity (MD) in the hippocampus of patients with VD was significantly increased (p < 0.05) bilaterally with respect to that of the group of HC examinees. In VD group left hippocampal MD (10(-6 )× mm(2)/s) was 833.4 ± 92.8; in HC group left MD was 699.8 ± 56. In VD group, right hippocampal MD was 859.1 ± 69.8; in HC group right MD was 730.4 ± 40.2. No group differences were found in hippocampal FA. DTI shows microstructural hippocampal damage in VD in patients with normal appearing gray matter structures on conventional MRI, indicating the need for further research on the link between VD and AD. PMID:25555903

  19. Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

    PubMed

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems. PMID:24697424

  20. Vanadate-induced antiproliferative and apoptotic response in esophageal squamous carcinoma cell line EC109.

    PubMed

    Yang, Jie; Zhang, Zhuxia; Jiang, Shuyuan; Zhang, Ming; Lu, Jun; Huang, Lihua; Zhang, Tao; Gong, Kerui; Yan, Shaochun; Yang, Zhanjun; Shao, Guo

    2016-01-01

    Vanadate is a transition element that present in nature and was shown to be a nonspecific inhibitor of protein tyrosine phosphatases. It was reported that vanadium (Vd) compounds exhibit antitumor actions in several cancer cell lines. This study aimed to examine the antiproliferative and apoptotic actions of different concentrations of sodium vanadate (NaVd) (+5) in esophageal squamous carcinoma cell line EC109 by determining the protein expression levels of cyclin D1 and caspase-3 following incubation for various times from 15 min up to 4 h. In addition, cell proliferation of EC109 treated with different concentrations (NaVd) was also measured using the MTT assay at 4, 12, 24, and 48 h. The cell cycle of EC109 cells exposed to different concentrations of NaVd was detected using flow cytometry determination at 24 h. Data showed that NaVd greater than 100 µM significantly increased cyclin D1. In contrast, reduced caspase-3 protein expression levels occurred at 50 µM. Cellular proliferation was significantly decreased at 50uM. The cell cycle was arrested at S phase with 100 µM NaVd. Taken together, data indicate that NaVd produced concentration- and time-dependent antitumor actions in EC109 cell line. PMID:27599232

  1. Vitamin D Deficiency Promotes Liver Tumor Growth in Transforming Growth Factor-β/Smad3-Deficient Mice Through Wnt and Toll-like Receptor 7 Pathway Modulation

    PubMed Central

    Chen, Jian; Katz, Lior H.; Muñoz, Nina M.; Gu, Shoujun; Shin, Ji-hyun; Jogunoori, Wilma S.; Lee, Mi-Hye; Belkin, Mitchell D.; Kim, Sang-Bae; White, Jon C.; Andricovich, Jaclyn; Tzatsos, Alexandros; Li, Shulin; Kim, Sang Soo; Shetty, Kirti; Mishra, Bibhuti; Rashid, Asif; Lee, Ju-Seog; Mishra, Lopa

    2016-01-01

    Disruption of the TGF-β pathway is associated with liver fibrosis and suppression of liver tumorigenesis, conditions associated with low Vitamin D (VD) levels. However, potential contributions of VD to liver tumor progression in the context of TGF-β signaling remain unexplored. Our analyses of VD deprivation (VDD) in in vivo models of liver tumor formation revealed striking three-fold increases in tumor burden in Smad3+/− mice, with a three-fold increase in TLR7 expression compared to controls. ChIP and transcriptional assays confirm Smad3 binding at two TLR7 promoter SBE sites. Molecular interactions between TGF-β pathway and VDD were validated clinically, where an absence of VD supplementation was associated with low TGF-β pathway member expression levels and β-catenin activation in fibrotic/cirrhotic human liver tissues. Subsequent supplementing VD led to restoration of TGF-β member expression with lower β-catenin levels. Bioinformatics analysis provides positive supportive correlation between somatic mutations for VD-related genes and the TGF-β pathway. We conclude that VDD promotes tumor growth in the context of Smad3 disruption, potentially through regulation of TLR7 expression and β-catenin activation. VD could therefore be a strong candidate for liver cancer prevention in the context of aberrant Smad3 signaling. PMID:27456065

  2. Autophagy enhancement contributes to the synergistic effect of vitamin D in temozolomide-based glioblastoma chemotherapy

    PubMed Central

    BAK, DONG-HO; KANG, SEONG HEE; CHOI, DU RI; GIL, MI NA; YU, KWANG SIK; JEONG, JI HEUN; LEE, NAM-SEOB; LEE, JE-HUN; JEONG, YOUNG-GIL; KIM, DONG KWAN; KIM, DO-KYUNG; KIM, JWA-JIN; HAN, SEUNG-YUN

    2016-01-01

    Temozolomide (TMZ), an alkylating agent, is recommended as the initial treatment for high-grade glioblastoma. TMZ is widely used, but its short half-life and the frequency of tumor resistance limit its therapeutic efficacy. In the present study, the anticancer effect of vitamin D (VD) combined with TMZ upon glioblastoma was determined, and the underlying mechanism of this effect was identified. Through cell viability, clonogenic and wound healing assays, the current study demonstrated that treatment of a C6 glioblastoma cell line with TMZ and VD resulted in significantly increased in vitro antitumor effects compared with either VD or TMZ alone. Autophagy, hypothesized to be the dominant mechanism underlying TMZ-based tumor cell death, was maximally activated in TMZ and VD co-treated C6 cells. This was demonstrated by ultrastructural observations of autophagosomes, increased size and number of microtubule-associated protein 1 light chain 3 (LC3) puncta and increased conversion of LC3-I to LC3-II. However, the extent of apoptosis was not significantly different between cells treated with TMZ and VD and those treated with TMZ alone. Addition of the autophagy inhibitor 3-methyladenine markedly inhibited the anticancer effect of TMZ and VD treatment, indicating that the chemosensitizing effect of VD in TMZ-based glioblastoma therapy is generated through enhancement of cytotoxic autophagy. TMZ and VD co-treatment also significantly inhibited tumor progression and prolonged survival duration in rat glioblastoma orthotopic xenograft models when compared with TMZ treatment alone. These in vivo results are concordant with the aforementioned in vitro results, together revealing that the combined use of TMZ and VD exerts synergistic antitumor effects on rat models of glioblastoma and may represent an effective therapeutic strategy. PMID:27313664

  3. Tidal volume change and gas mixing in the lung.

    PubMed

    Damato, S; Cumming, G

    1989-01-01

    Changing the depth and the frequency of breathing affects the efficiency of ventilation. This has been studied in eight normal subjects using the technique of nitrogen washout whilst breathing a mixture of 79% argon and oxygen. The signals were converted to digital data at 50 Hz and all calculations were then done with the computer. The size of the dead space of the conducting airways (series dead space, VdS) and of the alveolar dead space (VdA) has been measured for carbon dioxide (CO2) and oxygen (O2). The nitrogen (N2) decay curve was computed allowing the calculation of first breath (AMEsb) and multi breath (AMEmb) alveolar mixing efficiency. The increase in VdS per 100 ml increase in tidal volume (Vt) was 3.7 ml for CO2 and 3.3 for O2. As VdS increased, VdA also increased by 11.1 ml for CO2 and 19.1 ml for O2, for each 100 ml increase in Vt. Whilst VdA and VdS increase with increasing Vt, the proportion of VdA + VdS in each breath diminishes with such an increase, the net result is that, for each 100 ml increase in Vt, alveolar ventilation increases by 86 ml for CO2 and 78 ml for O2. The increase of absolute values and the different behaviour of N2, AMEsb and AMEmb show a progressive decrease of the parallel component of the intra-pulmonary ventilation distribution with increasing Vt. It appears that the pattern of ventilation, as well as minute ventilation, plays a role in the effectiveness of ventilation. PMID:2635347

  4. Vitamin D3 intake modulates diaphragm but not peripheral muscle force in young mice.

    PubMed

    Ray, Andrew D; Personius, Kirkwood E; Williamson, David L; Dungan, Cory M; Dhillon, Samjot S; Hershberger, Pamela A

    2016-05-15

    Recent data support an important role for vitamin D in respiratory health. We tested the hypothesis that dietary vitamin D3 (VD3) intake modulates diaphragm (DIA) strength. Four-week-old female A/J mice (n = 10/group) were randomized to receive diets containing 100 IU VD3/kg (low), 1,000 IU VD3/kg (reference), or 10,000 IU VD3/kg (pharmacologic). After 6 wk of dietary intervention, plasma 25-hydroxyvitamin D3 (25D3) levels, DIA and extensor digitorum longus (EDL) in vitro contractile properties, and fiber cross-sectional area (CSA) were measured. Myosin heavy chain (MHC) composition and Akt/Foxo3A growth signaling were studied in the DIA and tibialis anterior. Mice fed the low, reference, and pharmacologic diets had average 25D3 levels of 7, 21, and 59 ng/ml, respectively. Maximal DIA force, twitch force, and fiber CSA were reduced 26%, 28%, and 10% (P < 0.01), respectively, in mice receiving the low-VD3 diet compared with the reference and pharmacologic diets. EDL force parameters were unaltered by diet. Effects of VD3 intake on DIA force were not observed in mice that began dietary intervention at 12 wk of age. VD3 intake did not alter the MHC composition of the DIA, indicating that decreases in force and CSA in young mice were not due to a switch in fiber type. Paradoxically, low VD3 intake was associated with activation of anabolic signaling in muscle (hyperphosphorylation of Akt and Foxo3A and decreased expression of autophagy marker LC3). These studies identify a potential role of dietary VD3 in regulating DIA development and insulin sensitivity. PMID:26968027

  5. Molecular adsorption at Pt(111). How accurate are DFT functionals?

    PubMed

    Gautier, Sarah; Steinmann, Stephan N; Michel, Carine; Fleurat-Lessard, Paul; Sautet, Philippe

    2015-11-21

    Molecular chemisorption at a metal surface is a key step for many processes, such as catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density functional theory is largely used on these systems. From a detailed comparison with accurate micro-calorimetric data on ten systems (involving ethylene, cyclohexene, benzene, naphthalene, CO, O2, H2, methane, ethane), we study the accuracy, for chemisorption on Pt(111), of five exchange-correlation functionals including one generalized gradient approximation functional (PBE) and four functionals that take into account van der Waals interactions (optPBE-vdW, optB86b-vdW, BEEF-vdW, PBE-dDsC). If the functionals used provide very similar geometries and electronic structures, as shown by projected density of states, they give strikingly different results for the adsorption energy of molecules on Pt(111). Among the set of chemisorption data, the lowest mean absolute deviations (MAD) are obtained with the optPBE-vdW and PBE-dDsC functionals (∼0.2 eV) while PBE and optB86b-vdW give twice larger MAD (∼0.45 eV). BEEF-vdW is intermediate with a MAD of 0.33 eV. For laterally π-bound unsaturated hydrocarbons (cyclohexene, benzene, naphthalene) the PBE and the BEEF-vdW functionals are severally under-bound, while optPBE-vdW and PBE-dDsC provide a good match with experiments. Hence both the incorporation of van der Waals dispersive forces and the choice of the exchange functional have a key influence on the chemisorption energy. Vertically bound ethylidyne and CO are in contrast over-bound with all functionals, the best agreement being obtained with BEEF-vdW. None of the selected functionals hence provides a universally accurate treatment of chemisorption energies. PMID:26455444

  6. 1α,25-Dihydroxyvitamin D3 Modulates the Hair-Inductive Capacity of Dermal Papilla Cells: Therapeutic Potential for Hair Regeneration

    PubMed Central

    Aoi, Noriyuki; Inoue, Keita; Chikanishi, Toshihiro; Fujiki, Ryoji; Yamamoto, Hanako; Kato, Harunosuke; Eto, Hitomi; Doi, Kentaro; Itami, Satoshi; Kato, Shigeaki

    2012-01-01

    Dermal papilla cells (DPCs) have the potential to induce differentiation of epithelial stem cells into hair, and Wnt signaling is deeply involved in the initiation process. The functional limitation of expanded adult DPCs has been a difficult challenge for cell-based hair regrowth therapy. We previously reported that 1α,25-dihydroxyvitamin D3 (VD3) upregulates expression of transforming growth factor (TGF)-β2 and alkaline phosphatase (ALP) activity, both features of hair-inducing human DPCs (hDPCs). In this study, we further examined the effects and signaling pathways associated with VD3 actions on DPCs. VD3 suppressed hDPC proliferation in a dose-dependent, noncytotoxic manner. Among the Wnt-related genes investigated, Wnt10b expression was significantly upregulated by VD3 in hDPCs. Wnt10b upregulation, as well as upregulation of ALPL (ALP, liver/bone/kidney) and TGF-β2, by VD3 was specific in hDPCs and not detected in human dermal fibroblasts. Screening of paracrine or endocrine factors in the skin indicated that all-trans retinoic acid (atRA) upregulated Wnt10b gene expression, although synergistic upregulation (combined atRA and VD3) was not seen. RNA interference with vitamin D receptor (VDR) revealed that VD3 upregulation of Wnt10b, ALPL, and TGF-β2 was mediated through the genomic VDR pathway. In a rat model of de novo hair regeneration by murine DPC transplantation, pretreatment with VD3 significantly enhanced hair folliculogenesis. Specifically, a greater number of outgrowing hair shafts and higher maturation of regenerated follicles were observed. Together, these data suggest that VD3 may promote functional differentiation of DPCs and be useful in preserving the hair follicle-inductive capacity of cultured DPCs for hair regeneration therapies. PMID:23197867

  7. Obstructed Defecation Syndrome After Delivery Trauma

    PubMed Central

    Mehrvarz, Shaban; Towliat, Seyed Mohsem; Mohebbi, Hassan Ali; Heydari, Soleyman; Farahani, Mahdi; Rasouli, Hamid Reza

    2015-01-01

    Background: Obstructed defecation syndrome (ODS) occurs in about 7% of adults; it seems that the etiology of pelvic floor disorders is multifactorial. Pregnancy and childbirth damage to the pelvic nerve and muscles are proposed causes for this condition. The precise role of vaginal delivery (VD) is not clearly defined, although in recent studies association of pelvic floor disorder with Operative vaginal delivery and episiotomy has been proposed. Objectives: In this prospective study, we assessed the outcome of stapled transanal rectal resection (STARR) in females with one of the two modes of delivery (VD or caesarean section (C/S). Patients and Methods: We used Longo’s ODS score for the assessment of the severity of pelvic floor malfunction. Stapled Trans Anal Rectal Resection (STARR) procedure was performed using two circular staplers. Follow-up was done 12 months after the discharge. To assess the role of episiotomy in patient with VD, we divided them into two subgroups; females who had VD with episiotomy (Vd + epi) and females who had VD alone. Data were analyzed using SPSS version 20 software. P values less than 0.05 were considered statistically significant. Results: In 30 consecutive females undergoing STARR for the treatment of ODS, who enrolled in this prospective study, 19 (63.3%) had Vaginal Delivery VD and 11 (36.7%) had Cesarean Section (C/S). The ODS score before the surgery was higher in females who had C/S, although there was no significant difference between VD and C/S groups in terms of the percentage of the ODS score improvement after the STARR surgery. Conclusions: Higher ODS score in females who had C/S showed that C/S could not protect the pelvic organ from pregnancy and delivery trauma. It seems that episiotomy has a protective effect during VD; it can reduce the severity of trauma in pelvic organs during childbearing. PMID:26839863

  8. Novel Infection System of Recombinant BmBDV DNA into BmN Cells of Silkworm, Bombyx mori.

    PubMed

    Guo, Rui; Cao, Guangli; Zhu, Yuexiong; Kumar, Dhiraj; Xue, Renyu; Lu, Yahong; Hu, Xiaolong; Gong, Chengliang

    2016-10-01

    Bombyx mori bidensovirus (BmBDV) was previously termed as Bombyx mori densovirus type 2 and later it was reclassified in the new genus bidensovirus of the new family Bidnaviridae. The genome of BmBDV Zhenjiang isolate (BmBDV-Z) consists of two non-homologous single-stranded linear DNA molecules VD1 and VD2 which are encapsidated into separate virion. To investigate the infectivity of BmBDV DNA, recombinant plasmids pGEM-VD1 inserted with VD1 genome were transfected into the BmN cells of silkworm. Structural proteins of BmBDV were detected with Western blot and immunofluorescence assay, which indicates pGEM-VD1 replicated in the transfected BmN cells and viral proteins were also expressed. Through TEM observation, we identified about 20 nm BmBDV-like viral particles, which confirmed that BmBDV can be generated after transfection. Subsequently, a recombinant baculovirus BmBac-VD1 inserted with VD1 genome was constructed. Results of Western blot and immunofluorescence assay indicated that viral structural proteins of BmBDV were expressed in the BmBac-VD1-infected cells. Baculiform and spherical virions were also observed in infected cells by TEM, and two kinds of virions were separated. However, results of molecular biological detection revealed that infectious sequence from BmBac-VD1 was packaged within spherical virion. Therefore, we suggested that vector inserted with BmBDV genomic DNA showed infectivity, and BmBDV-like viral particles packaging recombinant DNA can be produced in the cultured BmN cells. Outcome of our current research provided not only a new method of infection to explore the gene function of BmBDV in vitro but also a protocol to facilitate development of more effective new-type pesticides. PMID:27447797

  9. Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

    SciTech Connect

    Xia, Congxin Xue, Bin; Wang, Tianxing; Peng, Yuting; Jia, Yu

    2015-11-09

    The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

  10. Visualization of Hair Bulbs through the Scalp: A Trichoscopic Feature of Erosive Pustular Dermatitis of the Scalp

    PubMed Central

    Starace, Michela; Patrizi, Annalisa; Piraccini, Bianca Maria

    2016-01-01

    Erosive pustular dermatitis of the scalp (EPDS) typically affects elderly people with scarring alopecia. Videodermoscopy (VD) of the scalp has never been assessed in the diagnosis of EPDS. To evaluate the trichoscopy features of EPDS, we carried out a retrospective analysis of VD images obtained in the scalp of ten patients who affected by EPDS and were compared with those obtained from a series of thirty patients who affected by other type of scarring alopecia. The most specific VD feature was thus represented by evident hair bulb in the scarring scalp, observed in all patients.

  11. Sun exposure and vitamin D supplementation in relation to vitamin D status of breastfeeding mothers and infants in the global exploration of human milk study.

    PubMed

    Dawodu, Adekunle; Davidson, Barbara; Woo, Jessica G; Peng, Yong-Mei; Ruiz-Palacios, Guillermo M; de Lourdes Guerrero, Maria; Morrow, Ardythe L

    2015-01-01

    Although vitamin D (vD) deficiency is common in breastfed infants and their mothers during pregnancy and lactation, a standardized global comparison is lacking. We studied the prevalence and risk factors for vD deficiency using a standardized protocol in a cohort of breastfeeding mother-infant pairs, enrolled in the Global Exploration of Human Milk Study, designed to examine longitudinally the effect of environment, diet and culture. Mothers planned to provide breast milk for at least three months post-partum and were enrolled at four weeks postpartum in Shanghai, China (n=112), Cincinnati, Ohio (n=119), and Mexico City, Mexico (n=113). Maternal serum 25(OH)D was measured by radioimmunoassay (<50 nmol/L was categorized as deficient). Serum 25(OH)D was measured in a subset of infants (35 Shanghai, 47 Cincinnati and 45 Mexico City) seen at 26 weeks of age during fall and winter seasons. Data collected prospectively included vD supplementation, season and sun index (sun exposure×body surface area exposed while outdoors). Differences and factors associated with vD deficiency were evaluated using appropriate statistical analysis. vD deficiency in order of magnitude was identified in 62%, 52% and 17% of Mexican, Shanghai and Cincinnati mothers, respectively (p<0.001). In regression analysis, vD supplementation (p<0.01), obesity (p=0.03), season (p=0.001) and sites (p<0.001) predicted maternal vD status. vD deficiency in order of magnitude was found in 62%, 28%, and 6% of Mexican, Cincinnati and Shanghai infants, respectively (p<0.001). Season (p=0.022), adding formula feeding (p<0.001) and a higher sun index (p=0.085) predicted higher infant vD status. vD deficiency appears to be a global problem in mothers and infants, though the prevalence in diverse populations may depend upon sun exposure behaviors and vD supplementation. Greater attention to maternal and infant vD status starting during pregnancy is warranted worldwide. PMID:25665158

  12. Quantitative Understanding of van der Waals Interactions by Analyzing the Adsorption Structure and Low-Frequency Vibrational Modes of Single Benzene Molecules on Silver.

    PubMed

    Yuan, Dingwang; Han, Zhumin; Czap, Gregory; Chiang, Chi-Lun; Xu, Chen; Ho, W; Wu, Ruqian

    2016-06-16

    The combination of a sub-Kelvin scanning tunneling microscope and density functional calculations incorporating van der Waals (vdW) corrections has been used successfully to probe the adsorption structure and low-frequency vibrational modes of single benzene molecules on Ag(110). The inclusion of optimized vdW functionals and improved C6-based vdW dispersion schemes in density functional theory is crucial for obtaining the correct adsorption structure and low-energy vibrational modes. These results demonstrate the emerging capability to quantitatively probe the van der Waals interactions between a physisorbed molecule and an inert substrate. PMID:27232051

  13. Involvement of dopamine D1 receptors of the hippocampal dentate gyrus in spatial learning and memory deficits in a rat model of vascular dementia.

    PubMed

    Wan, P; Wang, S; Zhang, Y; Lv, J; Jin, Q H

    2014-09-01

    We investigated the involvement of dopamine (DA) and its D1 receptors of the hippocampal dentate gyrus (DG) in spatial learning and memory deficits in a rat model of vascular dementia (VD) established by permanent bilateral carotid occlusion. Spatial learning and memory abilities of rats were measured by Morris water maze, and extracellular concentrations of DA in the DG were determined by in vivo microdialysis. The DA concentrations in the DG decreased in the VD rats compared with sham-operated group. Microinjection of SFK38393 (D1 receptor agonist) into the DG attenuates spatial learning and memory deficits in the VD rats. PMID:25272945

  14. Visualization of Hair Bulbs through the Scalp: A Trichoscopic Feature of Erosive Pustular Dermatitis of the Scalp.

    PubMed

    Starace, Michela; Patrizi, Annalisa; Piraccini, Bianca Maria

    2016-01-01

    Erosive pustular dermatitis of the scalp (EPDS) typically affects elderly people with scarring alopecia. Videodermoscopy (VD) of the scalp has never been assessed in the diagnosis of EPDS. To evaluate the trichoscopy features of EPDS, we carried out a retrospective analysis of VD images obtained in the scalp of ten patients who affected by EPDS and were compared with those obtained from a series of thirty patients who affected by other type of scarring alopecia. The most specific VD feature was thus represented by evident hair bulb in the scarring scalp, observed in all patients. PMID:27601866

  15. The single epsin homolog in Giardia lamblia localizes to the ventral disk of trophozoites and is not associated with clathrin membrane coats.

    PubMed

    Ebneter, Jacqueline A; Hehl, Adrian B

    2014-10-01

    Epsins serve as recruitment platforms for clathrin membrane coat protein components and induce membrane curvature via their N-terminal homology (ENTH) domain. Unexpectedly, the single ENTH domain protein, a putative epsinR homolog (Glepsin), in the diverged protozoan parasite Giardia lamblia, localizes exclusively to the specialized attachment organelle, the ventral disk (VD). Glepsin binds both to phosphatidylinositol (3,4,5)-trisphosphate phospholipids and the VD cytoskeleton, but lacks canonical domains for interaction with clathrin coat components. This suggests reassignment of giardial epsin function from membrane trafficking to a structural role in linking the plasma membrane to the highly specialized VD during evolution of this genus. PMID:25286382

  16. Bis(4-nitraminofurazanyl-3-azoxy)azofurazan and Derivatives: 1,2,5-Oxadiazole Structures and High-Performance Energetic Materials.

    PubMed

    Liu, Yuji; Zhang, Jiaheng; Wang, Kangcai; Li, Jinshan; Zhang, Qinghua; Shreeve, Jean'ne M

    2016-09-12

    Bis(4-nitraminofurazanyl-3-azoxy)azofurazan (1) and ten of its energetic salts were prepared and fully characterized. Computational analysis based on isochemical shielding surface and trigger bond dissociation enthalpy provide a better understanding of the thermal stabilities for nitramine-furazans. These energetic compounds exhibit good densities, high heats of formation, and excellent detonation velocity and pressure. Some representative compounds, for example, 1 (vD : 9541 m s(-1) ; P: 40.5 GPa), and 4 (vD : 9256 m s(-1) ; P: 38.0 GPa) exhibit excellent detonation performances, which are comparable with current high explosives such as RDX (vD : 8724 m s(-1) ; P: 35.2 GPa) and HMX (vD : 9059 m s(-1) ; P: 39.2 GPa). PMID:27511132

  17. Recognition of DNA sequencing through binding of nucleobases to graphene

    NASA Astrophysics Data System (ADS)

    Zaffino, Valentina

    Graphene is one of the most promising materials in nanotechnology. Its large surface to volume ratio, high conductivity and electron mobility at room temperature are outstanding properties for use in DNA sensors. For this study, we used Density Functional Theory (DFT), ?with and without the inclusion of van der Waals (vdW) interactions, ?to investigate the adsorption of nucleobases (cytosine, guanine, adenine, thymine, and uracil) on pristine graphene and graphene with defects (Divacancy and Stone-Wales). We investigated the performance of two types of vdW-DF functional (optB86b-vdW and rPW86-vdW), as well as the PBE functional, and their description of the adsorption geometry and electronic structure of the nucleobase-graphene systems.The inclusion of defects results in an increase in binding energy, closer adsorption of the molecule to graphene and greater buckling in both the graphene structure and nucleobase.

  18. Genetics Home Reference: Bietti crystalline dystrophy

    MedlinePlus

    ... on PubMed Central Mansour AM, Uwaydat SH, Chan CC. Long-term follow-up in Bietti crystalline dystrophy. ... VD, Zhang J, Gesualdo C, Corte MD, Chan CC, Fielding Hejtmancik J, Simonelli F. An atypical form ...

  19. [Analysis of the incidence of vibration disease in machine-building industry].

    PubMed

    Suvorov, G A; Kravchenko, O K; Ermolenko, A E

    1990-01-01

    A study was performed of vibration disease prevalence and morbidity dynamics for 10 years at the enterprises of the RSFSR Ministry of Machine-Building Industry. The results of the study proved that the major VD prevalence was found in automobile, heavy and energy machinery industries, machine-tool and agriculture machinery industry (80%). With regard to the morbidity rate and duration of work/D morbidity correlation, the contributors identified 8 major VD-risk professions, including those for female workers, an earlier development of the disease being more characteristic of females in some professional groups. It was established that some are less/or more liable to VD in comparison with others of the same professional group, which can be accounted for by different individual factors that influence the latent development of the disease. The revealed differences can determine the most promising techniques in VD prevention at machine-engineering plants. PMID:2145205

  20. Continuous and discontinuous absorbing-state phase transitions on Voronoi-Delaunay random lattices.

    PubMed

    de Oliveira, Marcelo M; Alves, Sidiney G; Ferreira, Silvio C

    2016-01-01

    We study absorbing-state phase transitions (APTs) in two-dimensional Voronoi-Delaunay (VD) random lattices with quenched coordination disorder. Quenched randomness usually changes the criticality and destroys discontinuous transitions in low-dimensional nonequilibrium systems. We performed extensive simulations of the Ziff-Gulari-Barshad model, and verified that the VD disorder does not change the nature of its discontinuous transition. Our results corroborate recent findings of Barghathi and Vojta [H. Barghathi and T. Vojta, Phys. Rev. Lett. 113, 120602 (2014)PRLTAO0031-900710.1103/PhysRevLett.113.120602], stating the irrelevance of topological disorder in a class of random lattices that includes VD, and raise the interesting possibility that disorder in nonequilibrium APT may, under certain conditions, be irrelevant for the phase coexistence. We also verify that the VD disorder is irrelevant for the critical behavior of models belonging to the directed percolation and Manna universality classes. PMID:26871027

  1. An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases.

    PubMed

    Cooper, Valentino R; Thonhauser, T; Langreth, David C

    2008-05-28

    We apply the van der Waals density functional (vdW-DF) to study hydrogen bonding and stacking interactions between nucleobases. The excellent agreement of our results with high level quantum chemical calculations highlights the value of the vdW-DF for first-principles investigations of biologically important molecules. Our results suggest that, in the case of hydrogen-bonded nucleobase pairs, dispersion interactions reduce the cost of propeller twists while having a negligible effect on buckling. Furthermore, the efficient scaling of DFT methods allowed for the easy optimization of separation distance between nucleobase stacks, indicating enhancements in the interaction energy of up to 3 kcalmol over previous fixed distance calculations. We anticipate that these results are significant for extending the vdW-DF method to model larger vdW complexes and biological molecules. PMID:18513005

  2. Virtual Dimensionality Estimation in Hyperspectral Imagery Based on Unsupervised Feature Selection

    NASA Astrophysics Data System (ADS)

    Ghamary Asl, M.; Mojaradi, B.

    2016-06-01

    Virtual Dimensionality (VD) is a concept developed to estimate the number of distinct spectral signatures in hyperspectral imagery. Intuitively, detecting the number of spectrally distinct signatures depends on determining the number of distinct bands of the data. Considering this idea, the current paper aims at estimating the VD based on finding independent bands in the image partition space. Eventually, the number of independent selected bands is accepted as the VD estimate. The proposed method is automatic and distribution-free. In addition, no tuning parameters and noise estimation processes are needed. This method is compared with three well-known VD estimation methods using synthetic and real datasets. Experimental results show high speed and reliability in the performance of the proposed method.

  3. Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; DiStasio, Robert A.; Ambrosetti, Alberto; Car, Roberto; Tkatchenko, Alexandre

    2015-05-01

    How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the structure, stability, and electronic properties of molecular dimers and crystals. However, unexpectedly large effects were found in the binding energies, distances, and electrostatic moments of highly polarizable alkali-metal dimers. Most importantly, vdW interactions induced complex and sizable electronic charge redistribution in the vicinity of metallic surfaces and at organic-metal interfaces. As a result, a substantial influence on the computed work functions was found, revealing a nontrivial connection between electrostatics and long-range electron correlation effects.

  4. Continuous and discontinuous absorbing-state phase transitions on Voronoi-Delaunay random lattices

    NASA Astrophysics Data System (ADS)

    de Oliveira, Marcelo M.; Alves, Sidiney G.; Ferreira, Silvio C.

    2016-01-01

    We study absorbing-state phase transitions (APTs) in two-dimensional Voronoi-Delaunay (VD) random lattices with quenched coordination disorder. Quenched randomness usually changes the criticality and destroys discontinuous transitions in low-dimensional nonequilibrium systems. We performed extensive simulations of the Ziff-Gulari-Barshad model, and verified that the VD disorder does not change the nature of its discontinuous transition. Our results corroborate recent findings of Barghathi and Vojta [H. Barghathi and T. Vojta, Phys. Rev. Lett. 113, 120602 (2014), 10.1103/PhysRevLett.113.120602], stating the irrelevance of topological disorder in a class of random lattices that includes VD, and raise the interesting possibility that disorder in nonequilibrium APT may, under certain conditions, be irrelevant for the phase coexistence. We also verify that the VD disorder is irrelevant for the critical behavior of models belonging to the directed percolation and Manna universality classes.

  5. A joining-diversity-joining complex generated by inversion mechanism and a variable-diversity complex in the beta-chain gene of the human T-cell receptor.

    PubMed Central

    Ikuta, K; Ogura, T; Shimizu, A; Honjo, T

    1986-01-01

    We have analysed an inactive allele of the beta-chain gene of the T-cell receptor in a human T-cell line HPB-ALL. Comparison with germline sequences showed that HPB-ALL has a joining (J)-diversity (D)-J complex recombined in head-to-head configuration and a variable (V)-D complex in tail-to-tail configuration. These results demonstrate that the inversion mechanism functions in the beta-chain gene of the T-cell receptor. The presence of the V-D complex suggests that V-D recombination could occur prior to D-J recombination although there is no definite proof that the V-D complex is an intermediate to form the V-D-J complex. Images PMID:3487774

  6. Effect of van der Waals interactions on the stability of SiC polytypes

    NASA Astrophysics Data System (ADS)

    Kawanishi, Sakiko; Mizoguchi, Teruyasu

    2016-05-01

    Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.

  7. Electric field modulation of Schottky barrier height in graphene/MoSe{sub 2} van der Waals heterointerface

    SciTech Connect

    Sata, Yohta; Moriya, Rai E-mail: tmachida@iis.u-tokyo.ac.jp; Morikawa, Sei; Yabuki, Naoto; Masubuchi, Satoru; Machida, Tomoki E-mail: tmachida@iis.u-tokyo.ac.jp

    2015-07-13

    We demonstrate a vertical field-effect transistor based on a graphene/MoSe{sub 2} van der Waals (vdW) heterostructure. The vdW interface between the graphene and MoSe{sub 2} exhibits a Schottky barrier with an ideality factor of around 1.3, suggesting a high-quality interface. Owing to the low density of states in graphene, the position of the Fermi level in the graphene can be strongly modulated by an external electric field. Therefore, the Schottky barrier height at the graphene/MoSe{sub 2} vdW interface is also modulated. We demonstrate a large current ON-OFF ratio of 10{sup 5}. These results point to the potential high performance of the graphene/MoSe{sub 2} vdW heterostructure for electronics applications.

  8. Application of a novel particle tracking algorithm in the flow visualization of an artificial abdominal aortic aneurysm.

    PubMed

    Zhang, Yang; Wang, Yuan; He, Wenbo; Yang, Bin

    2014-01-01

    A novel Particle Tracking Velocimetry (PTV) algorithm based on Voronoi Diagram (VD) is proposed and briefed as VD-PTV. The robustness of VD-PTV for pulsatile flow is verified through a test that includes a widely used artificial flow and a classic reference algorithm. The proposed algorithm is then applied to visualize the flow in an artificial abdominal aortic aneurysm included in a pulsatile circulation system that simulates the aortic blood flow in human body. Results show that, large particles tend to gather at the upstream boundary because of the backflow eddies that follow the pulsation. This qualitative description, together with VD-PTV, has laid a foundation for future works that demand high-level quantification. PMID:25226961

  9. 1,25-Dihydroxyvitamin D{sub 3} induces biphasic NF-{kappa}B responses during HL-60 leukemia cells differentiation through protein induction and PI3K/Akt-dependent phosphorylation/degradation of I{kappa}B

    SciTech Connect

    Tse, A.K.-W.; Wan, C.-K.; Shen, X.-L.; Zhu, G.-Y.; Cheung, H.-Y.; Yang, M.; Fong, W.-F. . E-mail: wffong@hkbu.edu.hk

    2007-05-01

    1,25-Dihydroxyvitamin D{sub 3} (VD{sub 3}) induces differentiation in a number of leukemia cell lines and under various conditions is able to either stimulate or inhibit nuclear factor kappa B (NF-{kappa}B) activity. Here we report a time-dependent biphasic regulation of NF-{kappa}B in VD{sub 3}-treated HL-60 leukemia cells. After VD{sub 3} treatment there was an early {approx} 4 h suppression and a late 8-72 h prolonged reactivation of NF-{kappa}B. The reactivation of NF-{kappa}B was concomitant with increased IKK activities, IKK-mediated I{kappa}B{alpha} phosphorylation, p65 phosphorylation at residues S276 and S536, p65 nuclear translocation and p65 recruitment to the NF-{kappa}B/vitamin D responsive element promoters. In parallel with NF-{kappa}B stimulation, there was an up-regulation of NF-{kappa}B controlled inflammatory and anti-apoptotic genes such as TNF{alpha}, IL-1{beta} and Bcl-xL. VD{sub 3}-triggered reactivation of NF-{kappa}B was associated with PI3K/Akt phosphorylation. PI3K/Akt antagonists suppressed VD{sub 3}-stimulated I{kappa}B{alpha} phosphorylation as well as NF-{kappa}B-controlled gene expression. The early {approx} 4 h VD{sub 3}-mediated NF-{kappa}B suppression coincided with a prolonged increase of I{kappa}B{alpha} protein which require de novo protein synthesis, lasted for as least 72 h and was insensitive to MAPK, IKK or PI3K/Akt inhibitors. Our data suggest a novel biphasic regulation of NF-{kappa}B in VD{sub 3}-treated leukemia cells and our results may have provided the first molecular explanation for the contradictory observations reported on VD{sub 3}-mediated immune-regulation.

  10. Interaction of boron with graphite: A van der Waals density functional study

    NASA Astrophysics Data System (ADS)

    Liu, Juan; Wang, Chen; Liang, Tongxiang; Lai, Wensheng

    2016-08-01

    Boron doping has been widely investigated to improve oxidation resistance of graphite. In this work the interaction of boron with graphite is investigated by a van der Waals density-functional approach (vdW-DF). The traditional density-functional theory (DFT) is well accounted for the binding in boron-substituted graphite. However, to investigate the boron atom on graphite surface and the interstitial impurities require use of a description of graphite interlayer binding. Traditional DFT cannot describe the vdW physics, for instance, GGA calculations show no relevant binding between graphite sheets. LDA shows some binding, but they fail to provide an accurate account of vdW forces. In this paper, we compare the calculation results of graphite lattice constant and cohesive energy by several functionals, it shows that vdW-DF such as two optimized functionals optB88-vdW and optB86b-vdW give much improved results than traditional DFT. The vdW-DF approach is then applied to study the interaction of boron with graphite. Boron adsorption, substitution, and intercalation are discussed in terms of structural parameters and electronic structures. When adsorbing on graphite surface, boron behaves as π electron acceptor. The π electron approaches boron atom because of more electropositive of boron than carbon. For substitution situation, the hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. The B-doped graphite system with the hole has less ability to offer electrons to oxygen, ultimately resulted in the inhibition of carbon oxidation. For interstitial doping, vdW-DFs show more accurate formation energy than LDA. PBE functional cannot describe the interstitial boron in graphite reasonably because of the ignoring binding of graphite sheets. The investigation of electron structures of boron doped graphite will play an important role in understanding the oxidation mechanism in further study.

  11. Van der Waals coefficients beyond the classical shell model

    SciTech Connect

    Tao, Jianmin; Fang, Yuan; Hao, Pan; Scuseria, G. E.; Ruzsinszky, Adrienn; Perdew, John P.

    2015-01-14

    Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the present authors (JT and JPP) to simulate the vdW coefficients for inhomogeneous systems that allow for a cavity. The inputs to this model are the accurate static multipole polarizabilities and the electron density. A simplification of the full hollow-sphere model, the single-frequency approximation (SFA), circumvents the need for a detailed electron density and for a double numerical integration over space. We find that the hollow-sphere model in SFA is not only accurate for nanoclusters and cage molecules (e.g., fullerenes) but also yields vdW coefficients among atoms, fullerenes, and small clusters in good agreement with expensive time-dependent density functional calculations. However, the classical shell model (CSM), which inputs the static dipole polarizabilities and estimates the static higher-order multipole polarizabilities therefrom, is accurate for the higher-order vdW coefficients only when the interacting objects are large. For the lowest-order vdW coefficient C{sub 6}, SFA and CSM are exactly the same. The higher-order (C{sub 8} and C{sub 10}) terms of the vdW expansion can be almost as important as the C{sub 6} term in molecular crystals. Application to a variety of clusters shows that there is strong non-additivity of the long-range vdW interactions between nanoclusters.

  12. Seasonal variations in vitamin D status in indoor and outdoor female athletes

    PubMed Central

    MARUYAMA-NAGAO, ASAKO; SAKURABA, KEISHOKU; SUZUKI, YOSHIO

    2016-01-01

    Vitamin D (VD) insufficiency is a concern, particularly among young females. The VD status shows seasonal variations, since it correlates with duration of sunlight exposure. VD insufficiency in indoor athletes is therefore suggested in winter. The aim of the present study was to determine seasonal variations in VD and bone status among indoor and outdoor female athletes. The prospective study was conducted in participants aged 20–22 years old. The participants comprised of 15 indoor and 15 outdoor athletes. The biochemical markers and bone parameters were measured in March, June, September and December. The serum 25-hydroxyvitamin D (25-OH-VD) concentration showed a seasonal oscillation, with a nadir in March (indoor, 19±4.0 ng/ml; outdoor, 32±2.7 ng/ml) and a peak in September (indoor, 32±6.6 ng/ml; outdoor, 39±5.7 ng/ml). The amplitude of oscillation was greater in the indoor compared to the outdoor athletes. Seasonal variations in serum calcium exhibited a similar pattern, while the parathyroid hormone showed an inverse pattern to serum 25-OH-VD. The nadir in bone mass, measured as speed of sound, occurred in June after peaking in December among the indoor and outdoor athletes. The pattern followed 3 months after the changes in 25-OH-VD. Indoor sports athletes are more susceptible to VD insufficiency compared to outdoor sports athletes. Insufficiency is most likely to arise in winter, and could affect bone mineralization observed 3 months after. PMID:27347414

  13. Role for electrical synapses in shaping the output of coupled peptidergic neurons from Lymnaea.

    PubMed

    Beekharry, Christopher C; Zhu, Guan Z; Magoski, Neil S

    2015-04-01

    Electrically coupled neurons communicate through channel assemblies called gap junctions, which mediate the transfer of current from one cell to another. Electrical synapses ensure spike synchronization and reliable transmission, which influences bursting patterns and firing frequency. The present study concerns an electrically coupled two-neuron network in the gastropod mollusc, Lymnaea stagnalis. The neurons, designated Visceral Dorsal 1 (VD1) and Right Parietal Dorsal 2 (RPD2), are peptidergic, innervate aspects of the cardio-respiratory system, and show strong coupling, such that they fire synchronously. Using dual sharp-electrode current-clamp recording and morphological staining in isolated brain preparations, the hypothesis that the electrical synapse is necessary for accurate network output was tested. We found that both cells make extensive projections within and out of the brain, including across the visceral-parietal connective, which links VD1 and RPD2. Cutting this connective uncoupled the neurons and disrupted the firing rate and pattern of RPD2 more than VD1, consistent with VD1 being the master and RPD2 the follower. The electrical synapse was inhibited by select gap junction blockers, with niflumic acid and 5-nitro-2-(3-phenylpropylamino) benzoic acid decreasing the VD1→RPD2 and RPD2→VD1 coupling coefficients, whereas carbenoxolone, α-glycyrrhetinic acid, meclofenamic acid, and quinine were ineffective. There was little-to-no impact on VD1↔RPD2 firing synchrony or frequency when coupling was reduced pharmacologically. However, in the presence of gap junction blockers, suppressing the activity of VD1 by prolonged hyperpolarization revealed a distinct, low-frequency firing pattern in RPD2. This suggests that strong electrical coupling is key to maintaining a synchronous output and proper firing rate. PMID:25641041

  14. Characteristics of a Field-Effect Transistor Fabricated with Electropolymerized Thin Film

    NASA Astrophysics Data System (ADS)

    Oyama, Noboru; Yoshimura, Fumihiro; Ohsaka, Takeo; Koezuka, Hiroshi; Ando, Torahiko

    1988-03-01

    The preparation and characteristics of the solid-state field-effect transistor (FET) based on poly(p,p'-biphenol)(PBP) thin film prepared by electropolymerization of p,p'-biphenol are presented. The PBP-based FET displayed excellent drain current (ID)-drain voltage (VD) characteristics for various gate voltages. The ID-VD characteristics were analyzed as in a conventional MOS transistor.

  15. Radiation-epidemiological Study of Cerebrovascular Diseases in the Cohort of Russian Recovery Operation Workers of the Chernobyl Accident.

    PubMed

    Kashcheev, V V; Chekin, S Yu; Maksioutov, M A; Tumanov, K A; Menyaylo, A N; Kochergina, E V; Kashcheeva, P V; Gorsky, A I; Shchukina, N V; Karpenko, S V; Ivanov, V K

    2016-08-01

    The paper presents an analysis of the incidence of cerebrovascular diseases (CeVD) in the cohort of Russian workers involved in recovery tasks after the Chernobyl accident. The studied cohort consists of 53,772 recovery operation workers (liquidators) who arrived in the zone of the Chernobyl accident within the first year after this accident (26 April 1986-26 April 1987). The mean external whole body dose in the cohort was 0.161 Gy, while individual doses varied from 0.0001 Gy to 1.42 Gy. During the follow-up period 1986-2012, a total of 23,264 cases of CeVD were diagnosed as a result of annual health examinations. A Poisson regression model was applied for estimation of radiation risks and for an assessment of other risk factors of CeVD. The following factors were considered as risk factors for CeVD: the dose, duration of the liquidators' work in the Chernobyl zone, and the concomitant diseases (hypertension, ischemic heart disease, atherosclerosis, and diabetes). The baseline incidence of CeVD is statistically significantly (p < 0.001) associated with all studied concomitant diseases. The incidence of CeVD has revealed a statistically significant dose response with the lack of a latent period and with the average ERR/Gy = 0.45, 95% CI: (0.28, 0.62), p < 0.001. Radiation risks of CeVD statistically significantly (p = 0.03) varied with the duration of liquidators' stay in the Chernobyl zone; for those who stayed in the Chernobyl zone less than 6 wk, ERR/Gy = 0.64, 95% CI = (0.38; 0.93), p < 0.001. Among studied concomitant diseases, diabetes mellitus statistically significantly (p = 0.002) increases the radiation risk of CeVD: for liquidators with diagnosed diabetes, ERR/Gy = 1.29. PMID:27356064

  16. Combination of lenalidomide with vitamin D3 induces apoptosis in mantle cell lymphoma via demethylation of BIK

    PubMed Central

    Brosseau, C; Dousset, C; Touzeau, C; Maïga, S; Moreau, P; Amiot, M; Le Gouill, S; Pellat-Deceunynck, C

    2014-01-01

    Mantle cell lymphoma (MCL) is a currently incurable B-cell malignancy. Lenalidomide (Len) has been demonstrated to be one of the most efficient new treatment options. Because Len and 1α,25-dihydroxyvitamin (VD3) synergize to kill breast cancer cells, we investigated whether VD3 could increase the ability of Len to induce MCL cell death. While MCL cells were weakly sensitive to Len (1 μM), the addition of VD3 at physiological dose (100 nM) strongly increased cell death, accompanied by slowdown in cell cycle progression in MCL cell lines (n=4 out of 6) and primary samples (n=5 out of 7). The Len/VD3 treatment markedly increased the expression of the BH3-only BCL2-interacting killer (Bik) without affecting the expression of other Bcl-2 molecules. Immunoprecipitation assays demonstrated that Bik was free from anti-apoptotic partners, Bcl-2 and Bcl-xL, in treated cells. Moreover, silencing of BIK prevented apoptosis induced by Len/VD3, confirming the direct involvement of Bik in cell death. Bik accumulation induced by Len/VD3 was related to an increase in BIK mRNA levels, which resulted from a demethylation of BIK CpG islands. The sensitivity of MCL cells to Len/VD3 was similar to the response to 5-azacytidine, which also induced demethylation of BIK CpG islands. These preclinical data provide the rationale to investigate the role of VD3 in vivo in the response to Len. PMID:25165875

  17. Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Yang, Jing; Rappe, Andrew M.

    2015-04-01

    Sublimation energy is one of the most important properties of molecular crystals, but it is difficult to study, because the attractive long-range van der Waals (vdW) interaction plays an important role. Here, we apply efficient semilocal density functional theory (DFT), corrected with the dynamically screened vdW interaction (DFT + vdW), the Rutgers-Chalmers nonlocal vdW-DF, and the pairwise-based dispersion-corrected DFT-D2 developed by Grimme and co-workers, to study the sublimation of fullerenes. We find that the short-range part, which accounts for the interaction due to the orbital overlap between fullerenes, is negligibly small. Our calculation shows that there exists a strong screening effect on the vdW interaction arising from the valence electrons of fullerenes. On the other hand, higher-order contributions can be as important as the leading-order term. The reasons are that (i) the surface of fullerene molecules is metallic and thus highly polarizable, (ii) the band gap of fullerene solids is small (less than 2 eV), and (iii) fullerene molecules in the solid phase are so densely packed, yielding the high valence electron density and small equilibrium intermolecular distances (the first nearest neighbor distance is only about 10 Å for C60). However, these two effects make opposite contributions, leading to significant error cancellation between these two contributions. We demonstrate that, by considering higher-order contributions and the dynamical screening, the DFT + vdW method can yield sublimation energies of fullerenes in good agreement with reference values, followed by vdW-DF and DFT-D2. The insights from this study are important for a better understanding of the long-range nature of vdW interactions in nanostructured solids.

  18. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    DOE PAGESBeta

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V.; Puretzky, Alexander A.; Lin, Ming -Wei; Chi, Miaofang; Idrobo Tapia, Juan Carlos; et al

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E21g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

  19. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    SciTech Connect

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V.; Puretzky, Alexander A.; Lin, Ming -Wei; Chi, Miaofang; Idrobo Tapia, Juan Carlos; Rouleau, Christopher M.; Sumpter, Bobby G.; Yoon, Mina; Geohegan, David B.; Xiao, Kai

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigations of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E21g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.

  20. [Seasonal changes of secondary immunodeficiency in patients with vascular dystonia].

    PubMed

    Malysheva, O A; Shirinskiĭ, V S

    1998-01-01

    The examination of 60 patients with vascular dystonia (VD) and immunological disorders shows that secondary immunodeficiency is not a stable condition. It is associated with seasons of the year and VD variants. Secondary immunodeficiency is more pronounced in winter. A correlation exists between mixed vegetative vascular dystonia and combined T-lymphocyte secondary immunodeficiency in winter. The findings may help in planning immunotherapy in "critical seasons" for patients with vegetative disorders. PMID:9644934

  1. Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes

    SciTech Connect

    Tao, Jianmin; Yang, Jing; Rappe, Andrew M.

    2015-04-28

    Sublimation energy is one of the most important properties of molecular crystals, but it is difficult to study, because the attractive long-range van der Waals (vdW) interaction plays an important role. Here, we apply efficient semilocal density functional theory (DFT), corrected with the dynamically screened vdW interaction (DFT + vdW), the Rutgers-Chalmers nonlocal vdW-DF, and the pairwise-based dispersion-corrected DFT-D2 developed by Grimme and co-workers, to study the sublimation of fullerenes. We find that the short-range part, which accounts for the interaction due to the orbital overlap between fullerenes, is negligibly small. Our calculation shows that there exists a strong screening effect on the vdW interaction arising from the valence electrons of fullerenes. On the other hand, higher-order contributions can be as important as the leading-order term. The reasons are that (i) the surface of fullerene molecules is metallic and thus highly polarizable, (ii) the band gap of fullerene solids is small (less than 2 eV), and (iii) fullerene molecules in the solid phase are so densely packed, yielding the high valence electron density and small equilibrium intermolecular distances (the first nearest neighbor distance is only about 10 Å for C{sub 60}). However, these two effects make opposite contributions, leading to significant error cancellation between these two contributions. We demonstrate that, by considering higher-order contributions and the dynamical screening, the DFT + vdW method can yield sublimation energies of fullerenes in good agreement with reference values, followed by vdW-DF and DFT-D2. The insights from this study are important for a better understanding of the long-range nature of vdW interactions in nanostructured solids.

  2. Porcine Epidemic Diarrhea Virus Infection Induced the Unbalance of Gut Microbiota in Piglets.

    PubMed

    Liu, Shuyun; Zhao, Lele; Zhai, Zhengxiao; Zhao, Wenjing; Ding, Jinmei; Dai, Ronghua; Sun, Tao; Meng, He

    2015-12-01

    Porcine epidemic diarrhea (PED) is a devastating disease in livestock industry. Most of the previous studies related to the PED were focused on the pathology and etiology of porcine epidemic diarrhea virus (PEDV). A little was known regarding the status of gut microbiota after piglets infected by PEDV. In this study, aided by metagenome sequencing technology, gut microbiota profiles in feces of viral diarrhea (VD) and viral control (VC) piglets were investigated. The results showed that the abundance of four dominant phyla (Fusobacteria, Actinobacteria, Verrucomicrobia, and Proteobacteria) in feces was affected greatly by porcine epidemic diarrhea. Especially, the abundance of Fusobacteria was higher in VD piglets (36%) than in VC piglets (5%). On the contrary, the Verrucomicrobia was detected in lower distribution proportion in VD piglets (around 0%) than in VC piglets (20%). Furthermore, 25 genera were significantly different between VC and VD piglets at the genus level. Among the 25 genera, Leptotrichia belonging to Fusobacteria was remarkably lower in VC piglets than in VD piglets. Akkermansia belonging to Verrucomicrobia was higher in VC piglets than in VD piglets. Our findings implicated that the gut microbiota associated with PED significantly provided an insight into the pathology and physiology of PED. PMID:26319658

  3. SPINAL SEROTONIN RECEPTOR ACTIVATION MODULATES THE EXERCISE VENTILATORY RESPONSE WITH INCREASED DEAD SPACE IN GOATS

    PubMed Central

    Mitchell, G. S.; Turner, D. L.; Henderson, D. R.; Foley, K. T.

    2008-01-01

    Small increases in respiratory dead space (VD) augment the exercise ventilatory response by a serotonin-dependent mechanism known as short-term modulation (STM). We tested the hypotheses that the relevant serotonin receptors for STM are in the spinal cord, and are of the 5-HT2-receptor subtype. After preparing adult female goats with a mid-thoracic (T6–T8) subarachnoid catheter, ventilation and arterial blood gases were measured at rest and during treadmill exercise (4.8 km/h; 5% grade) with and without an increased VD (0.2–0.3 L). Measurements were made before and after spinal or intravenous administration of a broad-spectrum serotonin receptor antagonist (methysergide, 1–2 mg total) and a selective 5-HT2-receptor antagonist (ketanserin, 5–12 mg total). Although spinal methysergide had no effect on the exercise ventilatory response in control conditions, the augmented response with increased VD was impaired, allowing PaCO2 to increase from rest to exercise. Spinal methysergide diminished both mean inspiratory flow and frequency responses to exercise with increased VD. Spinal ketanserin impaired PaCO2 regulation with increased VD, although its ventilatory effects were less clear. Intrathecal dye injections indicated CSF drug distribution was caudal to the upper cervical spinal cord and intravenous drugs at the same total dose did not affect STM. We conclude that spinal 5-HT2 receptors modulate the exercise ventilatory response with increased VD in goats. PMID:18396470

  4. Non-additivity of molecule-surface van der Waals potentials from force measurements

    NASA Astrophysics Data System (ADS)

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G.; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F. Stefan

    2014-11-01

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction.

  5. A meta-analysis of the effects of nonphytate phosphorus on broiler performance and tibia ash concentration.

    PubMed

    Faridi, A; Gitoee, A; France, J

    2015-11-01

    Decreasing feed costs while maintaining broiler performance at a high level with minimal environmental pollution has become a major challenge for poultry nutritionists in recent years. In this regard, phosphorus (P) is a nutrient that is problematic. To overcome this, a comprehensive knowledge of the responses of broilers to P is needed and the factors that affect its utilization need better understanding. For this purpose, a meta-analysis was conducted using results published in the literature on the responses of broilers to different levels of nonphytate P (NPP), calcium (Ca), microbial phytase (MP), and vitamin D3 or its metabolites (VD). The effects of Ca, MP, and VD on NPP requirements were investigated. Results showed significant (P ≤ 0.0001) linear and quadratic effects of NPP on all the responses, viz. average daily gain (ADG), feed intake (FI), feed efficiency (FE), and tibia ash concentration (TA). Results showed the negative effect of high Ca levels on all investigated responses, although these deleterious effects were alleviated when levels of NPP were increased or MP and/or VD added. Synergistic effects of MP and VD on FI and TA were observed. Best performance for all responses was found when MP and VD were added to low or moderate levels of Ca and NPP. Optimization showed higher levels of NPP are required to maximize TA compared to ADG, FI, and FE. Based on our analysis, requirements for NPP were affected mostly by Ca (increased) and MP (decreased), and, to a lesser extent, VD (inconsistent). PMID:26500275

  6. New Vehicle Detection Method with Aspect Ratio Estimation for Hypothesized Windows

    PubMed Central

    Kim, Jisu; Baek, Jeonghyun; Park, Yongseo; Kim, Euntai

    2015-01-01

    All kinds of vehicles have different ratios of width to height, which are called the aspect ratios. Most previous works, however, use a fixed aspect ratio for vehicle detection (VD). The use of a fixed vehicle aspect ratio for VD degrades the performance. Thus, the estimation of a vehicle aspect ratio is an important part of robust VD. Taking this idea into account, a new on-road vehicle detection system is proposed in this paper. The proposed method estimates the aspect ratio of the hypothesized windows to improve the VD performance. Our proposed method uses an Aggregate Channel Feature (ACF) and a support vector machine (SVM) to verify the hypothesized windows with the estimated aspect ratio. The contribution of this paper is threefold. First, the estimation of vehicle aspect ratio is inserted between the HG (hypothesis generation) and the HV (hypothesis verification). Second, a simple HG method named a signed horizontal edge map is proposed to speed up VD. Third, a new measure is proposed to represent the overlapping ratio between the ground truth and the detection results. This new measure is used to show that the proposed method is better than previous works in terms of robust VD. Finally, the Pittsburgh dataset is used to verify the performance of the proposed method. PMID:26690177

  7. Correlation between Motor Cortex Excitability Changes and Cognitive Impairment in Vascular Depression: Pathophysiological Insights from a Longitudinal TMS Study.

    PubMed

    Pennisi, Manuela; Lanza, Giuseppe; Cantone, Mariagiovanna; Ricceri, Riccardo; Spampinato, Concetto; Pennisi, Giovanni; Di Lazzaro, Vincenzo; Bella, Rita

    2016-01-01

    Background. Transcranial magnetic stimulation (TMS) highlighted functional changes in dementia, whereas there are few data in patients with vascular cognitive impairment-no dementia (VCI-ND). Similarly, little is known about the neurophysiological impact of vascular depression (VD) on deterioration of cognitive functions. We test whether depression might affect not only cognition but also specific cortical circuits in subcortical vascular disease. Methods. Sixteen VCI-ND and 11 VD patients, age-matched with 15 controls, underwent a clinical-cognitive, neuroimaging, and TMS assessment. After approximately two years, all participants were prospectively reevaluated. Results. At baseline, a significant more pronounced intracortical facilitation (ICF) was found in VCI-ND patients. Reevaluation revealed an increase of the global excitability in both VCI-ND and VD subjects. At follow-up, the ICF of VCI-ND becomes similar to the other groups. Only VD patients showed cognitive deterioration. Conclusions. Unlike VD, the hyperfacilitation found at baseline in VCI-ND patients suggests enhanced glutamatergic neurotransmission that might contribute to the preservation of cognitive functioning. The hyperexcitability observed at follow-up in both groups of patients also indicates functional changes in glutamatergic neurotransmission. The mechanisms enhancing the risk of dementia in VD might be related either to subcortical vascular lesions or to the lack of compensatory functional cortical changes. PMID:27525127

  8. Correlation between Motor Cortex Excitability Changes and Cognitive Impairment in Vascular Depression: Pathophysiological Insights from a Longitudinal TMS Study

    PubMed Central

    Cantone, Mariagiovanna; Spampinato, Concetto

    2016-01-01

    Background. Transcranial magnetic stimulation (TMS) highlighted functional changes in dementia, whereas there are few data in patients with vascular cognitive impairment-no dementia (VCI-ND). Similarly, little is known about the neurophysiological impact of vascular depression (VD) on deterioration of cognitive functions. We test whether depression might affect not only cognition but also specific cortical circuits in subcortical vascular disease. Methods. Sixteen VCI-ND and 11 VD patients, age-matched with 15 controls, underwent a clinical-cognitive, neuroimaging, and TMS assessment. After approximately two years, all participants were prospectively reevaluated. Results. At baseline, a significant more pronounced intracortical facilitation (ICF) was found in VCI-ND patients. Reevaluation revealed an increase of the global excitability in both VCI-ND and VD subjects. At follow-up, the ICF of VCI-ND becomes similar to the other groups. Only VD patients showed cognitive deterioration. Conclusions. Unlike VD, the hyperfacilitation found at baseline in VCI-ND patients suggests enhanced glutamatergic neurotransmission that might contribute to the preservation of cognitive functioning. The hyperexcitability observed at follow-up in both groups of patients also indicates functional changes in glutamatergic neurotransmission. The mechanisms enhancing the risk of dementia in VD might be related either to subcortical vascular lesions or to the lack of compensatory functional cortical changes. PMID:27525127

  9. Non-additivity of molecule-surface van der Waals potentials from force measurements

    PubMed Central

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G.; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F. Stefan

    2014-01-01

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction. PMID:25424490

  10. Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang; Tian, Guocai; Ruzsinszky, Adrienn

    2016-08-01

    Long-range van der Waals (vdW) interaction is critically important for intermolecular interactions in molecular complexes and solids. However, accurate modeling of vdW coefficients presents a great challenge for nanostructures, in particular for fullerene clusters, which have huge vdW coefficients but also display very strong nonadditivity. In this work, we calculate the coefficients between fullerenes, fullerene and sodium clusters, and fullerene and alkali atoms with the hollow-sphere model within the modified single-frequency approximation (MSFA). In the MSFA, we assume that the electron density is uniform in a molecule and that only valence electrons in the outmost subshell of atoms contribute. The input to the model is the static multipole polarizability, which provides a sharp cutoff for the plasmon contribution outside the effective vdW radius. We find that the model can generate C6 in excellent agreement with expensive wave-function-based ab initio calculations, with a mean absolute relative error of only 3 % , without suffering size-dependent error. We show that the nonadditivities of the coefficients C6 between fullerenes and C60 and sodium clusters Nan revealed by the model agree remarkably well with those based on the accurate reference values. The great flexibility, simplicity, and high accuracy make the model particularly suitable for the study of the nonadditivity of vdW coefficients between nanostructures, advancing the development of better vdW corrections to conventional density functional theory.

  11. Davydov coupling as a factor influencing the H-bond IR signature: Computational study of the IR spectra of 3-thiopheneacrylic acid crystal

    NASA Astrophysics Data System (ADS)

    Rekik, Najeh; Al-Agel, Faisal A.; Flakus, Henryk T.

    2016-03-01

    In this work, we have studied the role played by Davydov coupling in the evolution of the fine structure of the IR spectra of 3-thiopheneacrylic acid dimer crystal. For this purpose, we took into account the linear dependence of the Davydov coupling on the position coordinate Qi(i = 1, 2) of the slow frequency O←sbnd H …O→ mode of the two H-bond bridges of the cyclic dimer. The Davydov coupling VD term was expanded up to first order with respect to the slow mode coordinate Qi. We have considered: VD (Q1 ,Q2) =VD0 + Θ (Q1 +Q2). That leads to the anharmonic expression of the Davydov coupling parameter VD: VD(Qg) =VD0 +√{ 2} ΘQg within the symmetrized coordinates. The effect of the second order parameter (Θ) of Davydov coupling on to the spectral density was undertaken. The numerical calculations clearly show that the crystal spectral properties of the infrared υOsbnd H stretching band remain in a close relation with the new anharmonic coupling parameter and provide a direct evidence of the increase of the level density and the spectral broadening.

  12. Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces

    NASA Astrophysics Data System (ADS)

    Ruiz, Victor G.; Liu, Wei; Tkatchenko, Alexandre

    2016-01-01

    Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure methods that are able to capture both covalent and noncovalent interactions in a reliable manner. In order to tackle this problem, we have developed a method within density-functional theory (DFT) to model screened van der Waals interactions (vdW) for atoms and molecules on surfaces (the so-called DFT+vdWsurf method). The relatively high accuracy of the DFT+vdWsurf method in the calculation of both adsorption distances and energies, as well as the high degree of its reliability across a wide range of adsorbates, indicates the importance of the collective electronic effects within the extended substrate for the calculation of the vdW energy tail. We examine in detail the theoretical background of the method and assess its performance for adsorption phenomena including the physisorption of Xe on selected close-packed transition metal surfaces and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Au(111). We also address the performance of DFT+vdWsurf in the case of non-close-packed surfaces by studying the adsorption of Xe on Cu(110) and the interfaces formed by the adsorption of a PTCDA monolayer on the Ag(111), Ag(100), and Ag(110) surfaces. We conclude by discussing outstanding challenges in the modeling of vdW interactions for studying atomic and molecular adsorbates on inorganic substrates.

  13. Role of van der Waals forces in the diffraction of noble gases from metal surfaces

    NASA Astrophysics Data System (ADS)

    del Cueto, M.; Muzas, A. S.; Füchsel, G.; Gatti, F.; Martín, F.; Díaz, C.

    2016-02-01

    The role of van der Waals (vdW) forces in the description of scattering processes of noble gases from metal surfaces is currently under debate. Although features of the potential energy surface such as anticorrugation or adsorption energies are sometimes found to be well described by standard density functional theory (DFT), the performance of DFT to describe diffraction spectra may rely on the accuracy of the vdW functionals used. To analyze the precise role of these vdW forces in noble gas diffraction by metal surfaces, we have thoroughly studied the case of Ne/Ru(0001), for which accurate experimental results are available. We have carried out classical and quantum dynamics calculations by using DFT-based potentials that account for the effect of vdW interactions at different levels of accuracy. From the comparison of our results with experimental data, we conclude that the inclusion of vdW effects is crucial to properly describe diffraction of noble gases from metal surfaces. We show that among the vdW-DFT functionals available in the literature, not all of them can be used to accurately describe this process.

  14. Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

    PubMed Central

    2014-01-01

    van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange–correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries, and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a nonisotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface. PMID:25126156

  15. THE ASSOCIATION BETWEEN PHYSIOLOGIC DEAD-SPACE FRACTION AND MORTALITY IN PATIENTS WITH THE ACUTE RESPIRATORY DISTRESS SYNDROME ENROLLED INTO A PROSPECTIVE MULTI-CENTERED CLINICAL TRIAL

    PubMed Central

    Kallet, Richard H; Zhuo, Hanjing; Liu, Kathleen D.; Calfee, Carolyn S.; Matthay, Michael A

    2014-01-01

    Objective To test the association between pulmonary dead-space fraction (VD/VT) and mortality in patients with ARDS (Berlin Definition, PaO2/FiO2 ≤ 300 mm Hg; PEEP ≥ 5 cm H2O) enrolled into a clinical trial incorporating lung-protective ventilation. Design Prospective, multi-center study. Setting Medical-surgical intensive care units in the United States. Subjects 126 ALI patients enrolled into a phase III randomized, placebo-controlled study of aerosolized albuterol. Interventions None Measurements and Main Results VD/VT and pulmonary mechanics were measured within 4 hours of enrollment and repeated daily on study days 1 and 2 in subjects requiring arterial blood gases for clinical management. At baseline, non-survivors had a trend towards higher VD/VT compared to survivors (0.62 ± 0.11 vs. 0.56 ± 0.11 respectively, p = 0.08). Differences in VD/VT between non-survivors and survivors became significant on study days 1 (0.64 ± 0.12 vs. 0.55 ± 0.11 respectively, p = 0.01) and 2 (0.67 ± 0.12 vs. 0.56 ± 0.11 respectively, p=0.004). Likewise, the association between VD/VT and mortality was significant on study day 1 (odds ratio per 0.10 change in VD/VT [95% confidence interval]: 6.84 [1.62–28.84] p = 0.01; and study day 2: 4.90 [1.28–18.73] p = 0.02) after adjusting for VD/VT, PaO2/FiO2, oxygenation index, vasopressor use and the primary risk for ARDS. Using a Cox proportional hazard model, VD/VT was associated with a trend towards higher mortality (HR = 4.37 [CI: 0.99 – 19.32]; p = 0.052) that became significant when the analysis was adjusted for daily oxygenation index (HR = 1.74 [95% CI: 1.12 – 3.35] p = 0.04). Conclusions Markedly elevated VD/VT (≥ 0.60) in early ARDS is associated with higher mortality. Measuring VD/VT may be useful in identifying ARDS patients at increased risk of death who are enrolled into a therapeutic trial. PMID:24381187

  16. Surface energy and wettability of van der Waals structures

    NASA Astrophysics Data System (ADS)

    Annamalai, Meenakshi; Gopinadhan, Kalon; Han, Sang A.; Saha, Surajit; Park, Hye Jeong; Cho, Eun Bi; Kumar, Brijesh; Patra, Abhijeet; Kim, Sang-Woo; Venkatesan, T.

    2016-03-01

    The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability.The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06705

  17. Dates of publication of Bleeker's Atlas ichthyologique and Poissons de Madagascar.

    PubMed

    Kottelat, Maurice

    2013-01-01

    The publication dates of the 36 livraisons of Bleeker's Atlas ichthyologique des Indes orientales néêrlandaises (1862-1878) are here compiled from reports of the books received by the Royal Academy of Sciences in Amsterdam that were published as supplements to the Verslagen en Mededeelingen der Koninklijke Akademie van Wetenschappen, Afdeeling Natuurkunde. While the dates of livraisons 1-18 were already known with some accuracy, only the publication year was known for livraisons 19-36. The dates are now narrowed to within a month. This source also shows that Poissons de Madagascar was published in December 1874 at the latest. PMID:25232609

  18. World view and science of science aspects in the works of Hans Kienle. (German Title: Weltanschauliche und wissenschaftstheoretische Aspekte im Werk Hans Kienles )

    NASA Astrophysics Data System (ADS)

    Wirth, Günter

    This article, written by an author which is remote from astronomy as a science, tries to extricate the profile of an important scientist with regard to his world view and the cultural politics in the intellectual struggle with the national socialist regime, and the socialist conditions which developed in the soviet zone and the German Democratic Republic. The author encounters the profile of a independent educated citizen, who puts his scientific knowledge into the service of the ``republic of letters'' (as exemplified in the Deutsche Akademie der Wssenschaften)

  19. On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface

    SciTech Connect

    Matos, Jeronimo; Rojas, Tomas; Yildirim, Handan E-mail: Abdelkader.Kara@ucf.edu; Kara, Abdelkader E-mail: Abdelkader.Kara@ucf.edu

    2014-04-14

    The adsorption characteristics of the sexithiophene (6T) molecule on Ag(110) are studied using density functional theory with the inclusion of van der Waals (vdW) interactions. The stable adsorption configurations on 6T on Ag(110) as well as the nature of bonding the Ag substrate are evaluated. We also assess the performance of the vdW-DF method in describing the adsorption, energetics, heights, as well as the interface characteristics with the Ag(110) surface. We find two lowest adsorption energy configurations, at which the 6T molecule aligns with its molecular long axis parallel and perpendicular to the [001] direction, to be energetically close to each other, suggesting that they may coexist. Our findings indicate a significant increase in the 6T adsorption energies upon the inclusion of vdW interactions with the highest increase obtained using the opt-type functionals, in particular with the optB86b-vdW functional. The revPBE-vdW and rPW86-vdW2 functionals lead to less enhancement in adsorption energies that is attributed to the strong repulsive nature of these functionals, in agreement with earlier predictions. Upon adsorption of the 6T molecule, the changes in the atomic and electronic structures of the 6T molecule and Ag surface are found to be negligible; there is no charge transfer, and no interface state is observed. The work function is reduced upon adsorption with the largest change is ∼0.6 eV obtained using the optB88-vdW functional. The results are in good agreement with the available experimental observations of the adsorption configurations and the work function changes. Based on our results, we conclude that the nature of bonding for 6T on Ag(110) can be classified as strong physisorption.

  20. Different patterns of cortical excitability in major depression and vascular depression: a transcranial magnetic stimulation study

    PubMed Central

    2013-01-01

    Background Clinical and functional studies consider major depression (MD) and vascular depression (VD) as different neurobiological processes. Hypoexcitability of the left frontal cortex to transcranial magnetic stimulation (TMS) is frequently reported in MD, whereas little is known about the effects of TMS in VD. Thus, we aimed to assess and compare motor cortex excitability in patients with VD and MD. Methods Eleven VD patients, 11 recurrent drug-resistant MD patients, and 11 healthy controls underwent clinical, neuropsychological and neuroimaging evaluations in addition to bilateral resting motor threshold, cortical silent period, and paired-pulse TMS curves of intracortical excitability. All patients continued on psychotropic drugs, which were unchanged throughout the study. Results Scores on one of the tests evaluating frontal lobe abilities (Stroop Color-Word interference test) were worse in patients compared with controls. The resting motor threshold in patients with MD was significantly higher in the left hemisphere compared with the right (p < 0.05), and compared with the VD patients and controls. The cortical silent period was bilaterally prolonged in MD patients compared with VD patients and controls, with a statistically significant difference in the left hemisphere (p < 0.01). No differences were observed in the paired-pulse curves between patients and controls. Conclusions This study showed distinctive patterns of motor cortex excitability between late-onset depression with subcortical vascular disease and early-onset recurrent drug resistant MD. The data provide a TMS model of the different processes underlying VD and MD. Additionally, our results support the “Vascular depression hypothesis” at the neurophysiological level, and confirm the inter-hemispheric asymmetry to TMS in patients with MD. We were unable to support previous findings of impaired intracortical inhibitory mechanisms to TMS in patients with MD, although a drug

  1. Nucleotide Excision Repair and Vitamin D-Relevance for Skin Cancer Therapy.

    PubMed

    Pawlowska, Elzbieta; Wysokinski, Daniel; Blasiak, Janusz

    2016-01-01

    Ultraviolet (UV) radiation is involved in almost all skin cancer cases, but on the other hand, it stimulates the production of pre-vitamin D3, whose active metabolite, 1,25-dihydroxyvitamin D3 (1,25VD3), plays important physiological functions on binding with its receptor (vitamin D receptor, VDR). UV-induced DNA damages in the form of cyclobutane pyrimidine dimers or (6-4)-pyrimidine-pyrimidone photoproducts are frequently found in skin cancer and its precursors. Therefore, removing these lesions is essential for the prevention of skin cancer. As UV-induced DNA damages are repaired by nucleotide excision repair (NER), the interaction of 1,25VD3 with NER components can be important for skin cancer transformation. Several studies show that 1,25VD3 protects DNA against damage induced by UV, but the exact mechanism of this protection is not completely clear. 1,25VD3 was also shown to affect cell cycle regulation and apoptosis in several signaling pathways, so it can be considered as a potential modulator of the cellular DNA damage response, which is crucial for mutagenesis and cancer transformation. 1,25VD3 was shown to affect DNA repair and potentially NER through decreasing nitrosylation of DNA repair enzymes by NO overproduction by UV, but other mechanisms of the interaction between 1,25VD3 and NER machinery also are suggested. Therefore, the array of NER gene functioning could be analyzed and an appropriate amount of 1.25VD3 could be recommended to decrease UV-induced DNA damage important for skin cancer transformation. PMID:27058533

  2. The effect of tongue position and resulting vertical dimension on masticatory muscle activity. A cross-sectional study.

    PubMed

    Valdés, C; Gutiérrez, M; Falace, D; Astaburuaga, F; Manns, A

    2013-09-01

    The purpose of this study was to: (a) compare the tonic electromyographic (EMG) activity of the temporalis and masseter muscles between two tongue positions, (b) compare the vertical dimension (VD) resulting from each tongue position and (c) determine the influence of the VD on the tonic EMG activity for each tongue position. Thirty-three healthy dental students with natural dentition and bilateral molar support, between the ages of 18 and 22 years, with no prior history of oro-facial injury, or current or past pain in the jaw, mouth, or tongue participated in the study. Tonic masseteric and temporalis EMG activities were recorded using surface electrodes. Subjects were instructed to passively place the tongue either on the anterior hard palate or in the floor of the mouth. At each tongue position, the resulting EMG and VD were recorded. No significant difference in EMG activity was found for either the masseter (P-value = 0·5376) or temporalis muscle (P-value = 0·7410), between the two tongue positions. However, there was a significant difference in the VD resulting from the two different tongue positions, being greater with the tongue placed in the floor of the mouth. There was no statistically significant correlation between VD and EMG activity for both tongue positions. In spite of the lack of difference in the effect of both tongue positions on the masseteric and temporalis EMG activity, an increment of the VD was registered for the floor of mouth-tongue position. However, VD was not correlated with EMG activity for both tongue positions. PMID:23855557

  3. Does vaginal douching affect the type of candidal vulvovaginal infection?

    PubMed

    Shaaban, Omar M; Abbas, Ahmed M; Moharram, Ahmad M; Farhan, Mohammed M; Hassanen, Ibrahim H

    2015-11-01

    The normal vaginal microbiota is a dynamic system that continually fluctuates under the environmental changes and different physiological conditions. Yeast infections of the vagina are caused by one of the species of fungus called Candida (C.). The study aimed to evaluate the types of mycobiota in women with vulvovaginal candidiasis (VVC) who were performing vaginal douching (VD) or not. Furthermore, it studied the antifungal sensitivity toward different fungi isolated from the vagina. In a cross-sectional study conducted in Assiut University Hospital, Egypt, women with VVC were interviewed regarding relevant history including the habit of VD. Vaginal swabs were obtained and processed by direct microscope and by culture on CHROMagar Candida and other differential media. The types of Candida in women with the habit of VD were compared with those not having this habit. We found that VD habit was practiced by 67.4% of women with VVC, and Candida albicans was the commonest (78.3%) type observed. There was no significant difference in the percentage of non-albicans types between women performing VD (23.6%) and those not reporting this habit (18.9%). Harboring non-albicans types were significantly increased in regular performers of VD compared with those who had this procedure only after sexual intercourse or after the end of menstruation (36.8%,12.5%, and 16.7%, respectively) (P = .048). Thus, vaginal douching does not influence the type of Candida infection involved in VVC. Frequent performance of VD increases the likelihood of having non-albicans types and the resistance to the common antifungal agents. PMID:26129887

  4. Cotransport of clay colloids and viruses through water-saturated vertically oriented columns packed with glass beads: Gravity effects.

    PubMed

    Syngouna, Vasiliki I; Chrysikopoulos, Constantinos V

    2016-03-01

    The cotransport of clay colloids and viruses in vertically oriented laboratory columns packed with glass beads was investigated. Bacteriophages MS2 and ΦX174 were used as model viruses, and kaolinite (ΚGa-1b) and montmorillonite (STx-1b) as model clay colloids. A steady flow rate of Q=1.5 mL/min was applied in both vertical up (VU) and vertical down (VD) flow directions. In the presence of KGa-1b, estimated mass recovery values for both viruses were higher for VD than VU flow direction, while in the presence of STx-1b the opposite was observed. However, for all cases examined, the produced mass of viruses attached onto suspended clay particles were higher for VD than VU flow direction, suggesting that the flow direction significantly influences virus attachment onto clays, as well as packed column retention of viruses attached onto suspended clays. KGa-1b hindered the transport of ΦX174 under VD flow, while STx-1b facilitated the transport of ΦX174 under both VU and VD flow directions. Moreover, KGa-1b and STx-1b facilitated the transport of MS2 in most of the cases examined except of the case where KGa-1b was present under VD flow. Also, the experimental data were used for the estimation of virus surface-coverages and virus surface concentrations generated by virus diffusion-limited attachment, as well as virus attachment due to sedimentation. Both sedimentation and diffusion limited virus attachment were higher for VD than VU flow, except the case of MS2 and STx-1b cotransport. The diffusion-limited attachment was higher for MS2 than ΦΧ174 for all cases examined. PMID:26747984

  5. Van der Waals Epitaxial Growth of Two-Dimensional Single-Crystalline GaSe Domains on Graphene.

    PubMed

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V; Puretzky, Alexander A; Lin, Ming-Wei; Yoon, Mina; Chi, Miaofang; Idrobo, Juan C; Rouleau, Christopher M; Sumpter, Bobby G; Geohegan, David B; Xiao, Kai

    2015-08-25

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to transferring, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here we report the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. GaSe crystals are found to nucleate predominantly on random wrinkles or grain boundaries of graphene, share a preferred lattice orientation with underlying graphene, and grow into large (tens of micrometers) irregularly shaped, single-crystalline domains. The domains are found to propagate with triangular edges that merge into the large single crystals during growth. Electron diffraction reveals that approximately 50% of the GaSe domains are oriented with a 10.5 ± 0.3° interlayer rotation with respect to the underlying graphene. Theoretical investigations of interlayer energetics reveal that a 10.9° interlayer rotation is the most energetically preferred vdW heterostructure. In addition, strong charge transfer in these GaSe/Gr vdW heterostructures is predicted, which agrees with the observed enhancement in the Raman E(2)1g band of monolayer GaSe and highly quenched photoluminescence compared to GaSe/SiO2. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices. PMID:26202730

  6. Nucleotide Excision Repair and Vitamin D—Relevance for Skin Cancer Therapy

    PubMed Central

    Pawlowska, Elzbieta; Wysokinski, Daniel; Blasiak, Janusz

    2016-01-01

    Ultraviolet (UV) radiation is involved in almost all skin cancer cases, but on the other hand, it stimulates the production of pre-vitamin D3, whose active metabolite, 1,25-dihydroxyvitamin D3 (1,25VD3), plays important physiological functions on binding with its receptor (vitamin D receptor, VDR). UV-induced DNA damages in the form of cyclobutane pyrimidine dimers or (6-4)-pyrimidine-pyrimidone photoproducts are frequently found in skin cancer and its precursors. Therefore, removing these lesions is essential for the prevention of skin cancer. As UV-induced DNA damages are repaired by nucleotide excision repair (NER), the interaction of 1,25VD3 with NER components can be important for skin cancer transformation. Several studies show that 1,25VD3 protects DNA against damage induced by UV, but the exact mechanism of this protection is not completely clear. 1,25VD3 was also shown to affect cell cycle regulation and apoptosis in several signaling pathways, so it can be considered as a potential modulator of the cellular DNA damage response, which is crucial for mutagenesis and cancer transformation. 1,25VD3 was shown to affect DNA repair and potentially NER through decreasing nitrosylation of DNA repair enzymes by NO overproduction by UV, but other mechanisms of the interaction between 1,25VD3 and NER machinery also are suggested. Therefore, the array of NER gene functioning could be analyzed and an appropriate amount of 1.25VD3 could be recommended to decrease UV-induced DNA damage important for skin cancer transformation. PMID:27058533

  7. Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.

    PubMed

    Carrasco, Javier; Liu, Wei; Michaelides, Angelos; Tkatchenko, Alexandre

    2014-02-28

    Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed vdW-inclusive methods, interatomic vdW approaches that account for the nonlocal screening within the bulk [V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)] have emerged as promising candidates to account efficiently and accurately for the lack of long-range vdW forces in most popular DFT exchange-correlation functionals. Here we have used these two approaches to compute benzene adsorption on a range of close-packed (111) surfaces upon which it either physisorbs (Cu, Ag, and Au) or chemisorbs (Rh, Pd, Ir, and Pt). We have thoroughly compared the performance between the two classes of vdW-inclusive methods and when available compared the results obtained with experimental data. By examining the computed adsorption energies, equilibrium distances, and binding curves we conclude that both methods allow for an accurate treatment of adsorption at equilibrium adsorbate-substrate distances. To this end, explicit inclusion of electrodynamic screening in the interatomic vdW scheme and optimized exchange functionals in the case of nonlocal vdW density functionals is mandatory. Nevertheless, some discrepancies are found between these two classes of methods at large adsorbate-substrate separations. PMID:24588188

  8. Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

    NASA Astrophysics Data System (ADS)

    Carrasco, Javier; Liu, Wei; Michaelides, Angelos; Tkatchenko, Alexandre

    2014-02-01

    Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed vdW-inclusive methods, interatomic vdW approaches that account for the nonlocal screening within the bulk [V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)] have emerged as promising candidates to account efficiently and accurately for the lack of long-range vdW forces in most popular DFT exchange-correlation functionals. Here we have used these two approaches to compute benzene adsorption on a range of close-packed (111) surfaces upon which it either physisorbs (Cu, Ag, and Au) or chemisorbs (Rh, Pd, Ir, and Pt). We have thoroughly compared the performance between the two classes of vdW-inclusive methods and when available compared the results obtained with experimental data. By examining the computed adsorption energies, equilibrium distances, and binding curves we conclude that both methods allow for an accurate treatment of adsorption at equilibrium adsorbate-substrate distances. To this end, explicit inclusion of electrodynamic screening in the interatomic vdW scheme and optimized exchange functionals in the case of nonlocal vdW density functionals is mandatory. Nevertheless, some discrepancies are found between these two classes of methods at large adsorbate-substrate separations.

  9. Vitamin D for combination photodynamic therapy of skin cancer in individuals with vitamin D deficiency: Insights from a preclinical study in a mouse model of squamous cell carcinoma

    NASA Astrophysics Data System (ADS)

    Anand, Sanjay; Thomas, Erik; Hasan, Tayyaba; Maytin, Edward V.

    2016-03-01

    Combination photodynamic therapy (cPDT) in which vitamin D (VD) is given prior to aminolevulinate, a precursor (pro-drug) for protoporphyrin IX (PpIX), is an approach developed in our laboratory. We previously showed that 1α,25- dihydroxyvitamin D3 (calcitriol), given prior to PDT, enhances accumulation of PpIX and improves cell death post-PDT in a mouse skin cancer model. However, since calcitriol poses a risk for hypercalcemia, we replaced systemic calcitriol with oral cholecalciferol (D3), administered as a high (tenfold, "10K") diet over a ten-day period. Here, we ask whether VD deficiency might alter the response to cPDT. Nude mice were fed a VD-deficient diet for at least 4 weeks ("deficient"); controls were fed a normal 1,000 IU/kg diet ("1K"). Human A431 cells were implanted subcutaneously and mice were switched to the 10K diet or continued on their baseline diets (controls). In other experiments, mice received a human equivalent dose of 50,000 IU D3 by oral gavage, to simulate administration of a single, high-dose VD pill. At various times, tumors were harvested and serum was collected to measure levels of VD metabolic intermediates. A significant increase in PpIX levels and in the expression of differentiation and proliferation markers in tumor tissue was observed after VD supplementation of both the deficient and 1K mice. Further results describing mechanistic details of PpIX enhancement through alteration of heme- and VD-metabolic enzyme levels will be presented. Based on these results, a clinical study using oral vitamin D prior to PDT for human skin cancer should be performed.

  10. Mean airway pressure and response to inhaled nitric oxide in neonatal and pediatric patients.

    PubMed

    Hoffman, George M; Nelin, Leif D

    2005-01-01

    Inhaled nitric oxide (iNO) can improve oxygenation and ventilation-perfusion (V/Q) matching by reduction of shunt (Qs/Qt) in patients with hypoxemic lung disease. Because the improvement in V/Q matching must occur by redistribution of pulmonary blood flow, and because high airway pressure (Paw) increases physiologic dead space (Vd/Vt), we hypothesized that high Paw may limit the improvement in V/Q matching during iNO treatment. iNO 0-50 ppm was administered during mechanical ventilation. Mechanical ventilator settings were at the discretion of the attending physician. Qs/Qt and Vd/Vt were derived from a tripartite lung model with correction for shunt-induced dead space. Data from 62 patients during 153 trials were analyzed for effects of Paw and iNO on Qs/Qt and Vd/Vt. Baseline Qs/Qt was slightly increased at Paw 16-23 cmH2O (p < 0.05), while Vd/Vt increased progressively with higher Paw (p < 0.002). Therapy with iNO significantly reduced Qs/Qt (p < 0.001) at all levels of mean Paw, reaching a maximum reduction at 16-23 cmH2O (p < 0.05), such that Qs/Qt during iNO treatment was similar at all levels of Paw. During iNO treatment, a reduction in Vd/Vt occurred only at Paw of 8-15 cmH2O (p < 0.05), and the positive relationship between Vd/Vt and Paw was maintained. These differential effects on Qs/Qt and Vd/Vt suggest that both high and low Paw may limit improvement in gas exchange with iNO. Analysis of gas exchange using this corrected tripartite lung model may help optimize ventilatory strategies during iNO therapy. PMID:16465603

  11. Adsorption of organic molecules at the TiO2(110) surface: The effect of van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Tillotson, Marcus J.; Brett, Peter M.; Bennett, Roger A.; Grau-Crespo, Ricardo

    2015-02-01

    Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions, traditional DFT approaches with local exchange-correlation functionals suffer from a poor description of non-bonding van der Waals (vdW) forces. We examine here the vdW contribution to the interaction of small organic molecules (methane, methanol, formic acid and glycine) with the TiO2(110) surface, based on DFT calculations with the optB88-vdW functional, which incorporate non-local correlation. The adsorption geometries and energies at different configurations were also obtained in the standard generalized gradient approximation (GGA-PBE) for comparison. We find that the optB88-vdW consistently gives shorter surface adsorbate-to-surface distances and slightly stronger interactions than PBE for the weak (physisorbed) modes of adsorption. In the case of strongly adsorbed (chemisorbed) molecules both functionals give similar results for the adsorption geometries, and also similar values of the relative energies between different chemisorption modes for each molecule. In particular both functionals predict that dissociative adsorption is more favorable than molecular adsorption for methanol, formic acid and glycine, in general agreement with experiment. The dissociation energies obtained from both functionals are also very similar, indicating that vdW interactions do not affect the thermodynamics of surface deprotonation. However, the optB88-vdW always predicts stronger adsorption than PBE. The comparison of the methanol adsorption energies with values obtained from a Redhead analysis of temperature programmed desorption data suggests that optB88-vdW significantly overestimates the adsorption strength, although we warn about the uncertainties involved in such comparisons.

  12. Growth differentiation factor-15 and white matter hyperintensities in cognitive impairment and dementia.

    PubMed

    Chai, Yuek Ling; Hilal, Saima; Chong, Jenny P C; Ng, Yan Xia; Liew, Oi Wah; Xu, Xin; Ikram, Mohammad Kamran; Venketasubramanian, Narayanaswamy; Richards, A Mark; Lai, Mitchell K P; Chen, Christopher P

    2016-08-01

    Vascular pathology plays an important role in the development of cognitive decline and dementia. In this context, growth differentiation factor-15 (GDF-15) has been suggested to be a biomarker due to its regulatory roles in inflammatory and trophic responses during tissue injury. However, limited data exist on the associations of GDF-15 with either cerebrovascular disease (CeVD) burden or the spectrum of cognitive impairment. Therefore, we aimed to study peripheral levels of GDF-15 incognitive impairment no dementia (CIND) or Alzheimer disease (AD) subjects assessed for CeVD using a case-control cohort design, with cases recruited from memory clinics and controls from memory clinics and the community. All subjects underwent detailed neuropsychological assessment, 3-Tesla magnetic resonance imaging, and venous blood draw. Subjects were classified as CIND or AD based on clinical criteria, while significant CeVD was defined as the presence of cortical infarcts and/or 2 lacunes or more, and/or confluent white matter hyperintensities (WMHs) in 2 or more brain regions. A total of 324 subjects were included in the study, of whom 80 had no cognitive impairment, 144 CIND and 100with AD. Higher GDF-15 levels were significantly associated with disease groups, especially in the presence of CeVD, namely, CIND with CeVD (odds ratios [OR]: 7.21; 95% confidence interval [CI]: 2.14-24.27) and AD with CeVD (OR: 21.87; 95% CI: 2.01-237.43). Among the different CeVD markers, only WMH was associated with higher GDF-15 levels (OR: 3.97; 95% CI: 1.79-8.83). The associations between GDF-15 and cognitive impairment as well as with WMH remained significant after excluding subjects with cardiovascular diseases. In conclusion, we showed that increased GDF-15 may be a biomarker for CIND and AD in subjects with WMH. PMID:27537582

  13. Moldavites from the Cheb Basin, Czech Republic

    NASA Astrophysics Data System (ADS)

    Bouska, V. J.; Mottl, V.; Rost, R.; Sevcik, J.

    1995-09-01

    Thirteen moladvites have been found on the surf side of the gravel beaches on the shore of the Jesenice water reservoir on the Odrava River. This spur lies about 1 250 m NW of the village Okrouhl at Cheb in Western Bohemia, Czech Republic, where only slightly rounded Pliocene gravels of the Vildgtejn Formation outcrop on the surface and form the bottom of the reservoir at this point. These gravels are also uncovered at the Tekaz Cheb gravel pit, 2 350 m to the NW from the find site. The bottom of the gravel pit and the basement of the moldavite-bearing gravel sands consist of the Miocene Cypris claystones. Red-brown andalusite and feldspar grains are typical minerals of the sandy gravels. The moldavites are lat in shape with deep sculpture, formed in a weakly acidic environment. Moldavites did not undergo prolonged transportation from the site of fall. Two samples have sharp grooves. The moldavites from the Cheb Basin are somewhat smoother to the touch and not as sharp as the moldavites from the Ceske Budejovice-Trebon area in Southern Bohemia. In a microscope, very fine secondary sculpture can be seen, probably formed in the water of the reservoir. The glass-matter is pure inside the samples and thus this is apparently repeated emphasizing of the original sculpture. The biggest specimens are No. 1 (5.44 g; 3 x 1.6 x 0.7 cm) and No. 8 (4.855 g; 3.2 x 1.7 x 0.5 cm). Their color ranges from bottle green to light bottle green to olive green or olive brown in two samples. In the shape, color, high content of bubbles and lechatelierite grains, density (rho = 2.34 - 2.38), refractive index (n = 1.4888 - 1.4936), and chemical composition of sample No. 5 (microprobe analysis: SiO2 - 78.70 wt. %, TiO2 - 0.35, Al2O3 - 10.13, FeO - 1.62, MnO - 0.12, MgO - 2.03, CaO - 3.11, Na2O - 0.42, K2O - 2.61) the moldavites of the Cheb Basin correspond to moldavites from the Ceske Budejovice-Trebon area in Southern Bohemia (1,2). The finds of moldavites in the Cheb Basin reflect the

  14. Development of Polarizable Models for Molecular Mechanical Calculations IV: van der Waals parameterization

    PubMed Central

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Cai, Qin; Hsieh, MengJuei; Luo, Ray; Duan, Yong

    2012-01-01

    In the previous publications of this series, we presented a set of Thole induced dipole interaction models using four types of screening functions. In this work, we document our effort to refine the van der Waals parameters for the Thole polarizable models. Following the philosophy of AMBER force field development, the van der Waals (vdW) parameters were tuned for the Thole model with linear screening function to reproduce both the ab initio interaction energies and the experimental densities of pure liquids. An in-house genetic algorithm was applied to maximize the fitness of “chromosomes” which is a function of the root-mean-square errors (RMSE) of interaction energy and liquid density. To efficiently explore the vdW parameter space, a novel approach was developed to estimate the liquid densities for a given vdW parameter set using the mean residue-residue interaction energies through interpolation/extrapolation. This approach allowed the costly molecular dynamics simulations be performed at the end of each optimization cycle only and eliminated the simulations during the cycle. Test results show notable improvements over the original AMBER FF99 vdW parameter set as indicated by the reduction in errors of the calculated pure liquid density (d), heat of vaporization (Hvap) and hydration energy. The average percent error (APE) of the densities of 59 pure liquids was reduced from 5.33% to 2.97%; the RMSE of Hvap was reduced from 1.98 kcal/mol to 1.38 kcal/mol; the RMSE of solvation free energies of 15 compounds was reduced from 1.56 kcal/mol to 1.38 kcal/mol. For the interaction energies of 1639 dimers, the overall performance of the optimized vdW set is slightly better than the original FF99 vdW set (RMSE of 1.56 versus 1.63 kcal/mol). The optimized vdW parameter set was also evaluated for the exponential screening function used in the Amoeba force field to assess its applicability for different types of screening functions. Encouragingly, comparable

  15. Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.

    PubMed

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Cai, Qin; Hsieh, Meng-Juei; Luo, Ray; Duan, Yong

    2012-06-21

    In the previous publications of this series, we presented a set of Thole induced dipole interaction models using four types of screening functions. In this work, we document our effort to refine the van der Waals parameters for the Thole polarizable models. Following the philosophy of AMBER force field development, the van der Waals (vdW) parameters were tuned for the Thole model with linear screening function to reproduce both the ab initio interaction energies and the experimental densities of pure liquids. An in-house genetic algorithm was applied to maximize the fitness of "chromosomes" which is a function of the root-mean-square errors (RMSE) of interaction energy and liquid density. To efficiently explore the vdW parameter space, a novel approach was developed to estimate the liquid densities for a given vdW parameter set using the mean residue-residue interaction energies through interpolation/extrapolation. This approach allowed the costly molecular dynamics simulations be performed at the end of each optimization cycle only and eliminated the simulations during the cycle. Test results show notable improvements over the original AMBER FF99 vdW parameter set, as indicated by the reduction in errors of the calculated pure liquid densities (d), heats of vaporization (H(vap)), and hydration energies. The average percent error (APE) of the densities of 59 pure liquids was reduced from 5.33 to 2.97%; the RMSE of H(vap) was reduced from 1.98 to 1.38 kcal/mol; the RMSE of solvation free energies of 15 compounds was reduced from 1.56 to 1.38 kcal/mol. For the interaction energies of 1639 dimers, the overall performance of the optimized vdW set is slightly better than the original FF99 vdW set (RMSE of 1.56 versus 1.63 kcal/mol). The optimized vdW parameter set was also evaluated for the exponential screening function used in the Amoeba force field to assess its applicability for different types of screening functions. Encouragingly, comparable performance was

  16. Purinergic contraction of the rat vas deferens in L-NAME-induced hypertension: effect of sildenafil.

    PubMed

    Gur, Serap; Sikka, Suresh C; Knight, Gillian E; Burnstock, Geoffrey; Hellstrom, Wayne J G

    2010-05-01

    Hypertension (HTN) is a risk factor for erectile dysfunction, but its effect on vas deferens (VD) contractility and the ejaculatory response has not been delineated. NG-nitro-L-arginine methyl ester (L-NAME), a nitric oxide synthase inhibitor, was used for induction of nitric oxide (NO)-deficient HTN. Our aim was to evaluate the effects of L-NAME-induced HTN on rat VD contractility and to determine whether sildenafil affects VD contractility. A total of 36 male rats were divided into (1) control, (2) L-NAME-HTN, (3) sildenafil treated L-NAME-HTN groups. Group 2 was treated with L-NAME (40 mg kg(-1) per day) in drinking water for 4 weeks. Group 3 received sildenafil (1.5 mg kg(-1) per day, by oral gavage) concomitantly with L-NAME. The prostatic portion of the VD was subjected to electrical field stimulation (EFS, 1-20 Hz), and the P2X(1) agonist alpha,beta-methylene ATP (alpha,beta-meATP, 100 micromol L(-1)-1 micromol L(-1)) and the alpha1-adrenoceptor agonist phenylephrine (Phe, 100 micromol L(-1)-1 mmol L(-1)) were used to construct concentration-response curves. These experiments were repeated in the presence of P2X receptor antagonist, pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid (PPADS, 30 micromol L(-1)). VD contractions in response to EFS, alpha,beta-meATP and Phe were significantly enhanced by L-NAME. Sildenafil treatment in the L-NAME group improved the contractile response of VD to EFS (20 Hz). In the presence of PPADS, the enhanced contractile response of VD to EFS and alpha,beta-meATP in hypertensive rats was reversed. In the rat model of chronic NO depletion, the purinergic and adrenergic components and EFS affect VD contractility. The VD contractile response may be mediated more by the purinergic system than the adrenergic system, and sildenafil may alter the ejaculatory response in men with PE. PMID:20305675

  17. The role of van der Waals interactions in the adsorption of noble gases on metal surfaces

    SciTech Connect

    Chen, De-Li; Al-Saidi, W A; Johnson, J Karl

    2012-10-03

    Adsorption of noble gases on metal surfaces is determined by weak interactions. We applied two versions of the nonlocal van der Waals density functional (vdW-DF) to compute adsorption energies of Ar, Kr, and Xe on Pt(111), Pd(111), Cu(111), and Cu(110) metal surfaces. We have compared our results with data obtained using other density functional approaches, including the semiempirical vdW corrected DFT-D2. The vdW-DF results show considerable improvements in the description of adsorption energies and equilibrium distances over other DFTbased methods, giving good agreement with experiments. We have also calculated perpendicular vibrational energies for noble gases on the metal surfaces using vdWDF data and found excellent agreement with available experimental results. Our vdW-DF calculations show that adsorption of noble gases on low-coordination sites is energetically favored over high-coordination sites, but only by a few meV. Analysis of the 2-dimensional potential energy surface shows that the high-coordination sites are local maxima on the 2-dimensional potential energy surface and therefore unlikely to be observed in experiments, which provides an explanation of the experimental observations. The DFT-D2 approach with the standard parameterization was found to overestimate the dispersion interactions, and to give the wrong adsorption site preference for four of the nine systems we studied.

  18. Surface energy and wettability of van der Waals structures.

    PubMed

    Annamalai, Meenakshi; Gopinadhan, Kalon; Han, Sang A; Saha, Surajit; Park, Hye Jeong; Cho, Eun Bi; Kumar, Brijesh; Patra, Abhijeet; Kim, Sang-Woo; Venkatesan, T

    2016-03-14

    The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability. PMID:26910437

  19. Cohesive properties of noble metals by van der Waals-corrected density functional theory: Au, Ag, and Cu as case studies

    NASA Astrophysics Data System (ADS)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2016-07-01

    The cohesive energy, equilibrium lattice constant, and bulk modulus of Au, Ag, and Cu noble metals are computed by different van der Waals (vdW)-corrected density functional theory (DFT) methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10, and PBE-D. Two specifically designed methods are also developed in order to effectively include dynamical screening effects: the DFT/vdW-WF2p method, based on the generation of maximally localized Wannier functions, and the RPAp scheme (in two variants), based on a single-oscillator model of the localized electron response. Comparison with results obtained without explicit inclusion of van der Waals effects, such as with the local density approximation (LDA), PBE, PBEsol, or the hybrid PBE0 functional, elucidates the importance of a suitable description of screened van der Waals interactions even in the case of strong metal bonding. Many-body effects are also quantitatively evaluated within the RPAp approach.

  20. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets.

    PubMed

    Liao, Yunlong; Cao, Wei; Connell, John W; Chen, Zhongfang; Lin, Yi

    2016-01-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm(2)) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images. PMID:27188697

  1. Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view.

    PubMed

    Caciuc, Vasile; Atodiresei, Nicolae; Callsen, Martin; Lazić, Predrag; Blügel, Stefan

    2012-10-24

    We have performed a systematic semi-empirical and ab initio van der Waals study to investigate the bonding mechanism of benzene (C(6)H(6)), triazine (C(3)N(3)H(3)) and borazine (B(3)N(3)H(6)) adsorbed on graphene and a single boron nitride (BN) sheet. The two semi-empirical approaches used to include the van der Waals (vdW) interactions in our density functional theory (DFT) calculations suggest that the strength of the molecule-surface interaction corresponds to a strong physisorption with no net charge transfer between the molecules and the corresponding substrates. This observation is strengthened by the use of first-principles non-local correlation vdW-DF functionals which provide a sound physical basis to include vdW interactions in DFT calculations. In particular we have employed two flavors of vdW-DF functionals which enabled us to determine the role of the non-local correlation effects in the molecule-surface bonding mechanism which cannot be assessed by using only semi-empirical vdW methods. Our study also reveals that the strength of the molecule-surface interaction can be influenced by the electronegativity of the B, C and N atoms. PMID:23032913

  2. Supercurrent in van der Waals Josephson junction

    PubMed Central

    Yabuki, Naoto; Moriya, Rai; Arai, Miho; Sata, Yohta; Morikawa, Sei; Masubuchi, Satoru; Machida, Tomoki

    2016-01-01

    Supercurrent flow between two superconductors with different order parameters, a phenomenon known as the Josephson effect, can be achieved by inserting a non-superconducting material between two superconductors to decouple their wavefunctions. These Josephson junctions have been employed in fields ranging from digital to quantum electronics, yet their functionality is limited by the interface quality and use of non-superconducting material. Here we show that by exfoliating a layered dichalcogenide (NbSe2) superconductor, the van der Waals (vdW) contact between the cleaved surfaces can instead be used to construct a Josephson junction. This is made possible by recent advances in vdW heterostructure technology, with an atomically flat vdW interface free of oxidation and inter-diffusion achieved by eliminating all heat treatment during junction preparation. Here we demonstrate that this artificially created vdW interface provides sufficient decoupling of the wavefunctions of the two NbSe2 crystals, with the vdW Josephson junction exhibiting a high supercurrent transparency. PMID:26830754

  3. Increased circulating VCAM-1 correlates with advanced disease and poor survival in patients with multiple myeloma: reduction by post-bortezomib and lenalidomide treatment.

    PubMed

    Terpos, E; Migkou, M; Christoulas, D; Gavriatopoulou, M; Eleutherakis-Papaiakovou, E; Kanellias, N; Iakovaki, M; Panagiotidis, I; Ziogas, D C; Fotiou, D; Kastritis, E; Dimopoulos, M A

    2016-01-01

    Circulating vascular cell adhesion molecule-1 (VCAM-1), intercellular adhesion molecule-1 (ICAM-1) and selectins were prospectively measured in 145 newly-diagnosed patients with symptomatic myeloma (NDMM), 61 patients with asymptomatic/smoldering myeloma (SMM), 47 with monoclonal gammopathy of undetermined significance (MGUS) and 87 multiple myeloma (MM) patients at first relapse who received lenalidomide- or bortezomib-based treatment (RD, n=47; or VD, n=40). Patients with NDMM had increased VCAM-1 and ICAM-1 compared with MGUS and SMM patients. Elevated VCAM-1 correlated with ISS-3 and was independently associated with inferior overall survival (OS) (45 months for patients with VCAM-1 >median vs 75 months, P=0.001). MM patients at first relapse had increased levels of ICAM-1 and L-selectin, even compared with NDMM patients and had increased levels of VCAM-1 compared with MGUS and SMM. Both VD and RD reduced dramatically serum VCAM-1 after four cycles of therapy, but only VD reduced serum ICAM-1, irrespective of response to therapy. The reduction of VCAM-1 was more pronounced after RD than after VD. Our study provides evidence for the prognostic value of VCAM-1 in myeloma patients, suggesting that VCAM-1 could be a suitable target for the development of anti-myeloma therapies. Furthermore, the reduction of VCAM-1 and ICAM-1 by RD and VD supports the inhibitory effect of these drugs on the adhesion of MM cells to stromal cells. PMID:27232930

  4. Increased circulating VCAM-1 correlates with advanced disease and poor survival in patients with multiple myeloma: reduction by post-bortezomib and lenalidomide treatment

    PubMed Central

    Terpos, E; Migkou, M; Christoulas, D; Gavriatopoulou, M; Eleutherakis-Papaiakovou, E; Kanellias, N; Iakovaki, M; Panagiotidis, I; Ziogas, D C; Fotiou, D; Kastritis, E; Dimopoulos, M A

    2016-01-01

    Circulating vascular cell adhesion molecule-1 (VCAM-1), intercellular adhesion molecule-1 (ICAM-1) and selectins were prospectively measured in 145 newly-diagnosed patients with symptomatic myeloma (NDMM), 61 patients with asymptomatic/smoldering myeloma (SMM), 47 with monoclonal gammopathy of undetermined significance (MGUS) and 87 multiple myeloma (MM) patients at first relapse who received lenalidomide- or bortezomib-based treatment (RD, n=47; or VD, n=40). Patients with NDMM had increased VCAM-1 and ICAM-1 compared with MGUS and SMM patients. Elevated VCAM-1 correlated with ISS-3 and was independently associated with inferior overall survival (OS) (45 months for patients with VCAM-1 >median vs 75 months, P=0.001). MM patients at first relapse had increased levels of ICAM-1 and L-selectin, even compared with NDMM patients and had increased levels of VCAM-1 compared with MGUS and SMM. Both VD and RD reduced dramatically serum VCAM-1 after four cycles of therapy, but only VD reduced serum ICAM-1, irrespective of response to therapy. The reduction of VCAM-1 was more pronounced after RD than after VD. Our study provides evidence for the prognostic value of VCAM-1 in myeloma patients, suggesting that VCAM-1 could be a suitable target for the development of anti-myeloma therapies. Furthermore, the reduction of VCAM-1 and ICAM-1 by RD and VD supports the inhibitory effect of these drugs on the adhesion of MM cells to stromal cells. PMID:27232930

  5. Pharmacokinetics of anti-infective agents in paediatric patients.

    PubMed

    Butler, D R; Kuhn, R J; Chandler, M H

    1994-05-01

    Various differences in drug disposition exist between children and adults. For example, the volume of distribution (Vd) for many drugs is larger in children than in adults. Other parameters, including excretion and elimination may be altered in children compared with adults. The penicillins and cephalosporins are used commonly for the treatment of infection in paediatric patients. The increased Vd in children contributes to the increased elimination half-life of these agents. Clearance of the acylureido-penicillins is increased in children with cystic fibrosis, a disease that decreases the elimination half-life for these drugs. Aminoglycosides distribute into extracellular fluid and their pharmacokinetic profile is affected by changes in Vd. The Vd for aminoglycosides is slightly higher in children than in adults. Children with cystic fibrosis, burns, or cancer have higher clearance rates and larger Vd values for aminoglycosides. Few data in the literature address the pharmacokinetics of other anti-infective agents, including vancomycin, teicoplanin, erythromycin, metronidazole, chloramphenicol, and cotrimoxazole (trimethoprim-sulfamethoxazole), in children. Similarly, there is little information regarding the pharmacokinetic profile of antivirals and antifungals in children. Dosage guidelines are available to enable the clinician to initiate anti-infective therapy in children. Subsequent dosage requirements may change based on the patient's current clinical condition. Although several studies have investigated the pharmacokinetics of anti-infectives in neonates and adults, data for children are limited. Therefore, further studies are required so that the ever growing arsenal of anti-infectives can be administered appropriately to children. PMID:8055682

  6. Internal anatomy and ultrastructure of the male reproductive system of the spider crab Maja brachydactyla (Decapoda: Brachyura).

    PubMed

    Simeó, C G; Ribes, E; Rotllant, G

    2009-10-01

    The morphology and function of the male reproductive system in the spider crab Maja brachydactyla, an important commercial species, is described using light and electron microscopy. The reproductive system follows the pattern found among brachyuran with several peculiarities. The testis, known as tubular testis, consists of a single, highly coiled seminiferous tubule divided all along by an inner epithelium into germinal, transformation, and evacuation zones, each playing a different role during spermatogenesis. The vas deferens (VD) presents diverticula increasing in number and size towards the median VD, where spermatophores are stored. The inner monostratified epithelium exocytoses the materials involved in the spermatophore wall formation (named substance I and II) and spermatophore storage in the anterior and median VD, respectively. A large accessory gland is attached to the posterior VD, and its secretions are released as granules in apocrine secretion, and stored in the lumen of the diverticula as seminal fluids. A striated musculature may contribute to the formation and movement of spermatophores and seminal fluids along the VD. The ejaculatory duct (ED) shows a multilayered musculature and a nonsecretory pseudostratified epithelium, and extrudes the reproductive products towards the gonopores. A tissue attached to the ED is identified as the androgenic gland. PMID:19342069

  7. Spatially Correlated Disorder in Epitaxial van der Waals Heterostructures

    NASA Astrophysics Data System (ADS)

    Laanait, Nouamane; Zhang, Zhan; Schleputz, Christian; Liu, Ying; Wojcik, Michael; Myers-Ward, Rachael; Gaskill, D. Kurt; Fenter, Paul; Li, Lian

    The structural cohesion of van der Waals (vdW) heterostructures relies upon a cooperative balance between strong intra-layer bonded interactions and weak inter-layer coupling. The confinement of extended defects to within a single vdW layer and competing interactions introduced by epitaxial constraints could generate fundamentally new structural disorders. Here we report on the presence of spatially correlated and localized disorder states that coexist with the near perfect crystallographic order along the growth direction of epitaxial vdW heterostructure of Bi2Se3/graphene/SiC grown by molecular beam epitaxy. With the depth penetration of hard X-ray diffraction microscopy and high-resolution surface scattering, we imaged local structural configurations from the atomic to mesoscopic length scales, and found that these disorder states result as a confluence of atomic scale modulations in the strength of vdW layer-layer interactions and nanoscale boundary conditions imposed by the substrate. These findings reveal a vast landscape of novel disorder states that can be manifested in epitaxial vdW heterostructures. Supported by the Wigner Fellowship program at Oak Ridge Nat'l Lab.

  8. High-Resolution Variable-Density 3D Cones Coronary MRA

    PubMed Central

    Addy, Nii Okai; Ingle, R. Reeve; Wu, Holden H.; Hu, Bob S.; Nishimura, Dwight G.

    2015-01-01

    Purpose To improve the spatial/temporal resolution of whole-heart coronary MR angiography (CMRA) by developing a variable-density (VD) 3D cones acquisition suitable for image reconstruction with parallel imaging and compressed sensing techniques. Methods A VD 3D cones trajectory design incorporates both radial and spiral trajectory undersampling techniques to achieve higher resolution. This design is used to generate a VD cones trajectory with 0.8 mm/66 ms isotropic spatial/temporal resolution, using a similar number of readouts as our previous fully sampled cones trajectory (1.2 mm/100 ms). Scans of volunteers and patients are performed to evaluate the performance of the VD trajectory, using non-Cartesian L1-ESPIRiT for high-resolution image reconstruction. Results With gridding reconstruction, the high-resolution scans experience an expected drop in signal-to-noise and contrast-to-noise ratios, but with L1-ESPIRiT, the apparent noise is substantially reduced. Compared to 1.2 mm images, in each volunteer, the L1-ESPIRiT 0.8 mm images exhibit higher vessel sharpness values in the right and left anterior descending arteries. Conclusion CMRA with isotropic sub-millimeter spatial resolution and high temporal resolution can be performed with VD 3D cones to improve the depiction of coronary arteries. PMID:26172829

  9. Effect of breathing pattern on gas mixing in a model with asymmetrical alveolar ducts.

    PubMed

    Bowes, C L; Richardson, J D; Cumming, G; Horsfield, K

    1985-01-01

    A model of the pulmonary airways was used to study three single-breath indices of gas mixing, dead space (VD), slope of the alveolar plateau, and alveolar mixing inefficiency (AMI). In the model, discrete elements of airway volume were represented by nodes. Using a finite difference technique the differential equation for simultaneous convection and diffusion was solved for the nodal network. Conducting airways and respiratory bronchioles were modeled symmetrically, but alveolar ducts asymmetrically, permitting interaction between convection and diffusion. VD, alveolar slope, and AMI increased with increasing flow. Similar trends were seen with inspired volume, although slope decreased at high inspired volumes with constant flow. VD was affected most by inspiratory flow and AMI and alveolar slope by expiratory time. VD fell approximately exponentially with time of breath holding. Eight different breathing patterns were compared. They had a small effect on alveolar slope and AMI and a greater effect on VD. The model shows how series and parallel inhomogeneity occur together and interact in asymmetrical systems: the old argument as to which is the more important should be abandoned. PMID:3968008

  10. Tunable GaTe-MoS2 van der Waals p-n Junctions with Novel Optoelectronic Performance.

    PubMed

    Wang, Feng; Wang, Zhenxing; Xu, Kai; Wang, Fengmei; Wang, Qisheng; Huang, Yun; Yin, Lei; He, Jun

    2015-11-11

    P-n junctions based on vertically stacked van der Waals (vdW) materials have attracted a great deal of attention and may open up unforeseen opportunities in electronics and optoelectronics. However, due to the lack of intrinsic p-type vdW materials, most previous studies generally adopted electrical gating, special electrode contacts, or chemical doping methods to realize p-n vdW junctions. GaTe is an intrinsic p-type vdW material with a relatively high charge density, and it has a direct band gap that is independent of thickness. Here, we report the construction of ultrathin and tunable p-GaTe/n-MoS2 vdW heterostructure with high photovoltaic and photodetecting performance. The rectification ratio, external quantum efficiency, and photoresponsivity are as high as 4 × 10(5), 61.68%, and 21.83 AW(-1), respectively. In particular, the detectivity is up to 8.4 × 10(13) Jones, which is even higher than commercial Si, InGaAs photodetectors. This study demonstrates the promising potential of p-GaTe/n-MoS2 heterostructures for next-generation electronic and optoelectronic devices. PMID:26469092

  11. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-01

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  12. Modern theory of van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Dobson, John

    2014-03-01

    van der Waals (vdW, dispersion) interactions are important in diverse areas such as colloid, surface and nano science, cohesion of molecular crystals, and biomolecular science. They also provide competition in experiments to discover the fifth fundamental force.While vdW interactions have been understood in principle for a century, their quantitative first-principles prediction and modelling down to chemical contact separations have proven stubbornly difficult because the quantal many-electron problem is involved. After some brief historical material, the current state of the art will be discussed with particular reference to several approaches: pairwise additive, perturbative quantum chemical, vdW-DF, Lifshitz-like scattering, RPA-like, Adiabatic Connection Fluctuation Dissipation / Time Dependent DFT based etc.. A potentially useful classification will be introduced to aid in understanding the physical causes of departures from pairwise additivity, that is from the usual sum of C6R-6 contributions. These departures result in non-standard power law decays of nanostructure vdW interactions as a function of separation D, as well as surprising dependences of the attraction on the number, N, of atoms within each vdW-interacting fragment. Some further recent results on non-additivity will also be presented. Work supported by an Australian Research Council Discovery Grant.

  13. Huperzine a in the treatment of Alzheimer's disease and vascular dementia: a meta-analysis.

    PubMed

    Xing, Shu-Huai; Zhu, Chun-Xiao; Zhang, Rui; An, Li

    2014-01-01

    The objective of our study was to perform an updated meta-analysis of placebo-controlled RCTs of Huperzine A (Hup A) on patients with Alzheimer's disease (AD) and vascular dementia (VD), in order to provide the basis and reference for clinical rational drug use. The primary outcome measures assessed were minimental state examination (MMSE) and activities of daily living scale (ADL). Eight AD trials with 733 participants and two VD trials with 92 participants that met our inclusion criteria were identified. The results showed that Hup A could significantly improve the MMSE and ADL score of AD and VD patients, and longer durations would result in better efficacy for the patients with AD. It seemed that there was significant improvement of cognitive function measured by memory quotient (MQ) in patients with AD. Most adverse effects in AD were generally of mild to moderate severity and transient. Compared to the patients with AD, Hup A may offer fewer side effects for participants with VD in this study. Therefore, Hup A is a well-tolerated drug that could significantly improve cognitive performance in patients with AD or VD, but we need to use it with caution in the clinical treatment. PMID:24639880

  14. Rannasangpei Is a Therapeutic Agent in the Treatment of Vascular Dementia

    PubMed Central

    Wu, Peng; Luo, Yuandai; Zhen, Lifang; Hu, Xianda; Shang, Ying; Liao, Yinuo; Xue, Huiyuan; Huang, Fukai; Xiao, Wei

    2016-01-01

    Rannasangpei (RSNP) is used as a therapeutic agent in the treatment of cardiovascular diseases, neurological disorders, and neurodegeneration in China; however, its potential use in the treatment of vascular dementia (VD) was unclear. In this study, our aim was to examine the neuroprotective effect of RSNP in a VD rat model, which was induced by permanent bilateral common carotid artery occlusion (2VO). Four-week administration with two doses of RSNP was investigated in our study. Severe cognitive deficit in the VD model, which was confirmed in Morris water maze (MWM) test, was significantly restored by the administration of RSNP. ELISA revealed that the treatments with both doses of RSNP could reinstate the cholinergic activity in the VD animals by elevating the production of choline acetyltransferase (ChAT) and reducing the acetylcholinesterase (AChE); the treatment of RSNP could also reboot the level of superoxide dismutase (SOD) and decrease malondialdehyde (MDA). Moreover, Western blot and quantitative PCR (Q-PCR) results indicated that the RSNP could suppress the apoptosis in the hippocampus of the VD animals by increasing the expression ratio of B-cell lymphoma-2 (Bcl-2) to Bcl-2-associated X protein (Bax). These results suggested that RSNP might be a therapeutic agent in the treatment of vascular dementia in the future. PMID:27293454

  15. First Principles Investigation of the C3 Coefficients for Molecular Adsorption on Transition Metal Surfaces

    NASA Astrophysics Data System (ADS)

    Kara, Abdelkader; Matos, Jeronimo; Yildirim, Handan

    2015-03-01

    C6 coefficients are used to investigate the strength of the long-range interactions for weakly interacting dimers as a function of separation distance. These coefficients are useful both as a measure for the accuracy of the various van der Waals (vdW) inclusive methods as well as reference for use in large-scale molecular dynamics simulations. In the case of molecule-surface interaction, the C3 coefficient is the counterpart to the C6 coefficient that is used for testing the interaction of dimers. We will present the results of the vdW inclusive density functional theory (DFT) calculations evaluating the C3 coefficients for the adsorption of M/X(110) and X(111), with X: Ag, Au, Cu, Pt, Pd, Ni, Rh and M: Benzene, Thiophene, Sexithiophene, Pentacene and Olympicene, as described by the PBE exchange-correlation functional and the self-consistent vdW-DF, optimized vdW-DFs and vdW-DF2 functionals. Work supported by the U.S. Department of Energy Basic Energy Science under Contract No. DE-FG02-11ER16243.

  16. Assessing the influence of van der Waals corrected exchange-correlation functionals on the anisotropic mechanical properties of coinage metals

    NASA Astrophysics Data System (ADS)

    Lee, Ji-Hwan; Park, Jong-Hun; Soon, Aloysius

    2016-07-01

    Current materials-related calculations employ density-functional theory (DFT), commonly using the (semi-)local-density approximations for the exchange-correlation (xc) functional. The difficulties in arriving at a reasonable description of van der Waals (vdW) interactions by DFT-based models is to date a big challenge. In this work, we use various flavors of vdW-corrected DFT xc functionals—ranging from the quasiempirical force-field add-on vdW corrections to self-consistent nonlocal correlation functionals—to study the bulk lattice and mechanical properties (including the elastic constants and anisotropic indices) of the coinage metals (copper, silver, and gold). We critically assess the reliability of the different vdW-corrected DFT methods in describing their anisotropic mechanical properties which have been less reported in the literature. In the context of this work, we regard that our results reiterate the fact that advocating a so-called perfect vdW-inclusive xc functional for describing the general physics and chemistry of these coinage metals could be a little premature. These challenges to modern-day functionals for anisotropically strained coinage metals (e.g., at the faceted surfaces of nanostructures) may well be relevant to other strained material systems.

  17. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

    NASA Astrophysics Data System (ADS)

    Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

    2016-05-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images.

  18. Supercurrent in van der Waals Josephson junction

    NASA Astrophysics Data System (ADS)

    Yabuki, Naoto; Moriya, Rai; Arai, Miho; Sata, Yohta; Morikawa, Sei; Masubuchi, Satoru; Machida, Tomoki

    2016-02-01

    Supercurrent flow between two superconductors with different order parameters, a phenomenon known as the Josephson effect, can be achieved by inserting a non-superconducting material between two superconductors to decouple their wavefunctions. These Josephson junctions have been employed in fields ranging from digital to quantum electronics, yet their functionality is limited by the interface quality and use of non-superconducting material. Here we show that by exfoliating a layered dichalcogenide (NbSe2) superconductor, the van der Waals (vdW) contact between the cleaved surfaces can instead be used to construct a Josephson junction. This is made possible by recent advances in vdW heterostructure technology, with an atomically flat vdW interface free of oxidation and inter-diffusion achieved by eliminating all heat treatment during junction preparation. Here we demonstrate that this artificially created vdW interface provides sufficient decoupling of the wavefunctions of the two NbSe2 crystals, with the vdW Josephson junction exhibiting a high supercurrent transparency.

  19. Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

    NASA Astrophysics Data System (ADS)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2016-02-01

    The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the density functional theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe with noble-metal surfaces, namely Ag(111), Au(111), and Cu(111). The study is also repeated by adopting the DFT/vdW-QHO-WF variant relying on the quantum harmonic oscillator model which describes well many body effects. Comparison of the computed equilibrium binding energies and distances, and the C_3 coefficients characterizing the adatom-surface van der Waals interactions, with available experimental and theoretical reference data shows that the methods perform well and elucidates the importance of properly including screening effects. The results are also compared with those obtained by other vdW-corrected DFT schemes, including PBE-D, vdW-DF, vdW-DF2, rVV10, and by the simpler local density approximation and semi-local (PBE) generalized gradient approximation approaches.

  20. Non-additivity of molecule-surface van der Waals potentials from force measurements

    NASA Astrophysics Data System (ADS)

    Tautz, Stefan

    2014-03-01

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Their description as an inherently quantum mechanical phenomenon was developed for single atoms and homogeneous macroscopic bodies by London, Casimir, and Lifshitz. For intermediate-sized objects like organic molecules an atomistic description is required, but explicit first principles calculations are very difficult since correlations between many interacting electrons have to be considered. Hence, semi-empirical correction schemes are often used that simplify the vdW interaction to a sum over atom-pair potentials. A similar gap exists between successful measurements of vdW and Casimir forces for single atoms on the one hand and macroscopic bodies on the other, as comparable experiments for molecules are absent. I will present experiments in which long-range vdW potentials between a series of related molecules and a metal surface have been determined experimentally. The experiments rely on the extremely sensitive force detection of an atomic force microscope in combination with its molecular manipulation capabilities. The results allow us to confirm the asymptotic force law and to quantify the non-additive part of the vdW interaction which is particularly challenging for theory. In the present case, cooperative effects account for 10% of the total interaction. This effect is of general validity in molecules and thus relevant at the intersection of chemistry, physics, biology, and materials science.

  1. Thermopower distribution of single molecule junctions with different interaction types

    NASA Astrophysics Data System (ADS)

    Kim, Taekyeong

    2015-11-01

    The thermopower (S) distribution in single-molecule junctions with different interaction types were investigated by using a scanning tunneling microscope break-junction (STM-BJ) technique. We used 4,4'-bipyridine (BPy) and 1,2-bis(4-pyridyl)ethylene (BPyE) molecules, each having the Van der Waals (vdW) interaction between a pyridine ring and a Au atom and a donor-acceptor (DA) interaction between a nitrogen(N) atom and a Au atom, depending on the different binding geometries formed with the Au electrodes. From the full width at half maximum (FWHM) in the distribution of S, we found that S had a smaller variation for the vdW interaction compared to the DA interaction, due to the high binding stability of vdW interaction. Furthermore, we measured the molecular bonding forces which are in the range of 1.5 nN - 1.8 nN for the vdW interaction and 0.8 nN for the DA interaction. This confirms that the bonding is stronger for the vdW interaction than for the DA interaction, which is consistent with the experimental results for the S distributions as well as those for the molecular bonding stabilities.

  2. Relationship between Vitamin D Status and Striae Distensae: A Case-Referent Study

    PubMed Central

    Zanella, Rafaela Koehler; Valente, Denis Souto; Doncatto, Leo Francisco; Rossi, Daniele Dos Santos; Lerias, Aline Grimaldi; Padoin, Alexandre Vontobel

    2015-01-01

    Vitamin D (VD) plays a role in the skin regulation. Striae Distensae (SD) are manifestations of epidermal atrophy that occurs after tissue tearing due to overstretching or rapid growth. The objective of this study was to investigate the relation between serum VD and occurrence of SD in women who had undergone mammaplasty with silicone implants. A case-referent study was conducted. The blood values of 25-hydroxyvitamin D (25OHD) were measured before the surgery. For each patient postoperatively diagnosed with SD, four other participants submitted to the same surgery, without the development of SD, were enrolled as the healthy controls. 67 women with SD after the surgery entered the study. 268 formed the control group. In the serum of healthy controls 25OHD mean was 27 ng/mL, and SD cases presented 20 ng/mL (P = 0.01). Scarce values of VD have been observed in 56.71% of the cases presenting SD and in 39.91% without SD (P = 0.002). Chance of having VD values lower than 20 ng/mL amongst cases with SD is 2.38 (P = 0.0001). Lower serum levels of VD are linked to a higher occurrence of SD. PMID:26635874

  3. Temperature and meal size effects on the postprandial metabolism and energetics in a boid snake.

    PubMed

    Toledo, Luís Felipe; Abe, Augusto S; Andrade, Denis V

    2003-01-01

    We investigated the combined effect of meal size and temperature on the aerobic metabolism and energetics of digestion in Boa constrictor amarali. Oxygen uptake rates (Vd2;o2) and the duration of the digestion were determined in snakes fed with meals equaling to 5%, 10%, 20%, and 40% of the snake's body mass at 25 degrees and 30 degrees C. The maximum Vd2;o2 values attained during digestion were greater at 30 degrees C than at 25 degrees C. Both maximal Vd2;o2 values and the duration of the specific dynamic action (SDA) were attained sooner at 30 degrees C than at 25 degrees C. Therefore, the temperature effect on digestion in Boa is characterized by the shortening of the SDA duration at the expense of increased Vd2;o2. Energy allocated to SDA was not affected by meal size but was greater at 25 degrees C compared to 30 degrees C. This indicates that a postprandial thermophilic response can be advantageous not only by decreasing the duration of digestion but also by improving digestive efficiency. Maximal Vd2;o2 and SDA duration increased with meal size at both temperatures. PMID:12794677

  4. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

    NASA Astrophysics Data System (ADS)

    Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2013-10-01

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

  5. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

    PubMed

    Santra, Biswajit; Klimes, Jirí; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2013-10-21

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water. PMID:24160528

  6. Supercurrent in van der Waals Josephson junction.

    PubMed

    Yabuki, Naoto; Moriya, Rai; Arai, Miho; Sata, Yohta; Morikawa, Sei; Masubuchi, Satoru; Machida, Tomoki

    2016-01-01

    Supercurrent flow between two superconductors with different order parameters, a phenomenon known as the Josephson effect, can be achieved by inserting a non-superconducting material between two superconductors to decouple their wavefunctions. These Josephson junctions have been employed in fields ranging from digital to quantum electronics, yet their functionality is limited by the interface quality and use of non-superconducting material. Here we show that by exfoliating a layered dichalcogenide (NbSe2) superconductor, the van der Waals (vdW) contact between the cleaved surfaces can instead be used to construct a Josephson junction. This is made possible by recent advances in vdW heterostructure technology, with an atomically flat vdW interface free of oxidation and inter-diffusion achieved by eliminating all heat treatment during junction preparation. Here we demonstrate that this artificially created vdW interface provides sufficient decoupling of the wavefunctions of the two NbSe2 crystals, with the vdW Josephson junction exhibiting a high supercurrent transparency. PMID:26830754

  7. Plant-Derived Tick Repellents Activate the Honey Bee Ectoparasitic Mite TRPA1.

    PubMed

    Peng, Guangda; Kashio, Makiko; Morimoto, Tomomi; Li, Tianbang; Zhu, Jingting; Tominaga, Makoto; Kadowaki, Tatsuhiko

    2015-07-14

    We have identified and characterized the TRPA1 channel of Varroa destructor (VdTRPA1), a major ectoparasitic mite of honey bee. One of the two VdTRPA1 isoforms, VdTRPA1L, was activated by a variety of plant-derived compounds, including electrophilic compounds, suggesting that chemical activation profiles are mostly shared between arthropod TRPA1 channels. Nevertheless, carvacrol and α-terpineol activated VdTRPA1L but not a honey bee noxious-stimuli-sensitive TRPA, AmHsTRPA, and Drosophila melanogaster TRPA1. Activation of VdTRPA1L in D. melanogaster taste neurons by the above compounds was sufficient to modify the gustatory behaviors. Carvacrol and α-terpineol repelled V. destructor in a laboratory assay, and α-terpineol repressed V. destructor entry for reproduction into the brood cells in hives. Understanding the functions of parasite TRP channels not only gives clues about the evolving molecular and cellular mechanisms of parasitism but also helps in the development of control methods. PMID:26146083

  8. Ligand selectivity in tachykinin and natalisin neuropeptidergic systems of the honey bee parasitic mite Varroa destructor

    PubMed Central

    Jiang, Hongbo; Kim, Donghun; Dobesh, Sharon; Evans, Jay D.; Nachman, Ronald J.; Kaczmarek, Krzysztof; Zabrocki, Janusz; Park, Yoonseong

    2016-01-01

    The varroa mite, Varroa destructor, is a devastating ectoparasite of the honey bees Apis mellifera and A. cerana. Control of these mites in beehives is a challenge in part due to the lack of toxic agents that are specific to mites and not to the host honey bee. In searching for a specific toxic target of varroa mites, we investigated two closely related neuropeptidergic systems, tachykinin-related peptide (TRP) and natalisin (NTL), and their respective receptors. Honey bees lack both NTL and the NTL receptor in their genome sequences, providing the rationale for investigating these receptors to understand their specificities to various ligands. We characterized the receptors for NTL and TRP of V. destructor (VdNTL-R and VdTRP-R, respectively) and for TRP of A. mellifera (AmTRP-R) in a heterologous reporter assay system to determine the activities of various ligands including TRP/NTL peptides and peptidomimetics. Although we found that AmTRP-R is highly promiscuous, activated by various ligands including two VdNTL peptides when a total of 36 ligands were tested, we serendipitously found that peptides carrying the C-terminal motif -FWxxRamide are highly specific to VdTRP-R. This motif can serve as a seed sequence for designing a VdTRP-R-specific agonist. PMID:26817786

  9. Ligand selectivity in tachykinin and natalisin neuropeptidergic systems of the honey bee parasitic mite Varroa destructor.

    PubMed

    Jiang, Hongbo; Kim, Donghun; Dobesh, Sharon; Evans, Jay D; Nachman, Ronald J; Kaczmarek, Krzysztof; Zabrocki, Janusz; Park, Yoonseong

    2016-01-01

    The varroa mite, Varroa destructor, is a devastating ectoparasite of the honey bees Apis mellifera and A. cerana. Control of these mites in beehives is a challenge in part due to the lack of toxic agents that are specific to mites and not to the host honey bee. In searching for a specific toxic target of varroa mites, we investigated two closely related neuropeptidergic systems, tachykinin-related peptide (TRP) and natalisin (NTL), and their respective receptors. Honey bees lack both NTL and the NTL receptor in their genome sequences, providing the rationale for investigating these receptors to understand their specificities to various ligands. We characterized the receptors for NTL and TRP of V. destructor (VdNTL-R and VdTRP-R, respectively) and for TRP of A. mellifera (AmTRP-R) in a heterologous reporter assay system to determine the activities of various ligands including TRP/NTL peptides and peptidomimetics. Although we found that AmTRP-R is highly promiscuous, activated by various ligands including two VdNTL peptides when a total of 36 ligands were tested, we serendipitously found that peptides carrying the C-terminal motif -FWxxRamide are highly specific to VdTRP-R. This motif can serve as a seed sequence for designing a VdTRP-R-specific agonist. PMID:26817786

  10. Correlation of polymorphism of APOE and LRP genes to cognitive impairment and behavioral and psychological symptoms of dementia in Alzheimer’s disease and vascular dementia

    PubMed Central

    Mou, Chengzhi; Han, Tao; Wang, Min; Jiang, Meng; Liu, Bin; Hu, Jia

    2015-01-01

    Objective: To discuss the correlation of polymorphism of APOE and LRP genes to cognitive impairment and behavioral and psychological symptoms of dementia (BPSD) in Alzheimer’s disease (AD) and vascular dementia (VD). Method: AD cases, VD cases and healthy control cases totaling 237, 255 and 234 were recruited, respectively. The mini-mental state examination (MMSE) was performed to evaluate cognitive impairment. Hamilton Depression Rating Scale (HAMD) and Hamilton Anxiety Scale (HAMA) were adopted to evaluate BPSD. Apolipoprotein E (APOE) and Low-density lipoprotein receptor-related protein gene (LRP) genotyping was carried out using polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP). Results: (1) Frequencies of APOEε4 allele in AD group and VD group were significantly higher than that of the control (P<0.05); (2) MMSE scores of APOEε4 carriers in AD group and VD group were lower than that of non-APOEε4 carriers in the same group (P<0.05); (3) The proportion of APOEε4 carriers presenting with BPSD in AD group was considerably higher that of non-APOEε4 carriers (P<0.05). Conclusion: APOEε4 may be the common risk factor for cognitive impairment in AD and VD and the risk factor for BPSD in AD. PMID:26885125

  11. Cerebrovascular Diseases in Workers at Mayak PA: The Difference in Radiation Risk between Incidence and Mortality.

    PubMed

    Simonetto, Cristoforo; Schöllnberger, Helmut; Azizova, Tamara V; Grigoryeva, Evgenia S; Pikulina, Maria V; Eidemüller, Markus

    2015-01-01

    A detailed analysis of cerebrovascular diseases (CeVD) for the cohort of workers at Mayak Production Association (PA) is presented. This cohort is especially suitable for the analysis of radiation induced circulatory diseases, due to the detailed medical surveillance and information on several risk factors. The risk after external, typically protracted, gamma exposure is analysed, accounting for potential additional internal alpha exposure. Three different endpoints have been investigated: incidence and mortality from all cerebrovascular diseases and incidence of stroke. Particular emphasis was given to the form of the dose-response relationship and the time dependence of the radiation induced risk. Young attained age was observed to be an important, aggravating modifier of radiation risk for incidence of CeVD and stroke. For incidence of CeVD, our analysis supports a dose response sub-linear for low doses. Finally, the excess relative risk per dose was confirmed to be significantly higher for incidence of CeVD compared to CeVD mortality and incidence of stroke. Arguments are presented for this difference to be based on a true biological effect. PMID:25933038

  12. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

    PubMed Central

    Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

    2016-01-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images. PMID:27188697

  13. Inclusion of fluid-solid interaction in Volume of Fluid to simulate spreading and dewetting for large contact angles

    NASA Astrophysics Data System (ADS)

    Mahady, Kyle; Afkhami, Shahriar; Kondic, Lou

    2014-11-01

    The van der Waals (vdW) interaction between molecules is of fundamental importance in determining the behavior of three phase systems in fluid mechanics. This interaction gives rise to interfacial energies, and thus the contact angle for a droplet on a solid surface, and additionally leads to instability of very thin liquid films. We develop a hybrid method for including a Lennard-Jones type vdW interaction in a finite volume, Volume of Fluid (VoF) based solver for the full two-phase Navier-Stokes equations. This method includes the full interaction between each fluid phase and the solid substrate via a finite-volume approximation of the vdW body force. Our work is distinguished from conventional VoF based implementations in that the contact angle arises from simulation of the underlying physics, as well as successfully treating vdW induced film rupture. At the same time, it avoids the simplifications of calculations based on disjoining-pressure, where the vdW interaction is included as a pressure jump across the interface which is derived under the assumption of a flat film. This is especially relevant in the simulation of nanoscale film ruptures involving large contact angles, which have been studied recently in the context of bottom-up nanoparticle fabrication. This work is partially supported by the Grants NSF DMS-1320037 and CBET-1235710.

  14. Cerebrovascular Diseases in Workers at Mayak PA: The Difference in Radiation Risk between Incidence and Mortality

    PubMed Central

    Simonetto, Cristoforo; Schöllnberger, Helmut; Azizova, Tamara V.; Grigoryeva, Evgenia S.; Pikulina, Maria V.; Eidemüller, Markus

    2015-01-01

    A detailed analysis of cerebrovascular diseases (CeVD) for the cohort of workers at Mayak Production Association (PA) is presented. This cohort is especially suitable for the analysis of radiation induced circulatory diseases, due to the detailed medical surveillance and information on several risk factors. The risk after external, typically protracted, gamma exposure is analysed, accounting for potential additional internal alpha exposure. Three different endpoints have been investigated: incidence and mortality from all cerebrovascular diseases and incidence of stroke. Particular emphasis was given to the form of the dose-response relationship and the time dependence of the radiation induced risk. Young attained age was observed to be an important, aggravating modifier of radiation risk for incidence of CeVD and stroke. For incidence of CeVD, our analysis supports a dose response sub-linear for low doses. Finally, the excess relative risk per dose was confirmed to be significantly higher for incidence of CeVD compared to CeVD mortality and incidence of stroke. Arguments are presented for this difference to be based on a true biological effect. PMID:25933038

  15. Sn migration control at high temperature due to high deposition speed for forming high-quality GeSn layer

    NASA Astrophysics Data System (ADS)

    Taoka, Noriyuki; Capellini, Giovanni; von den Driesch, Nils; Buca, Dan; Zaumseil, Peter; Schubert, Markus Andreas; Klesse, Wolfgang Matthias; Montanari, Michele; Schroeder, Thomas

    2016-03-01

    A key factor for controlling Sn migration during GeSn deposition at a high temperature of 400 °C was investigated. Calculated results with a simple model for the Sn migration and experimental results clarified that low-deposition-speed (vd) deposition with vd’s of 0.68 and 2.8 nm/min induces significant Sn precipitation, whereas high-deposition-speed (vd = 13 nm/min) deposition leads to high crystallinity and good photoluminescence spectrum of the GeSn layer. These results indicate that vd is a key parameter, and that control of Sn migration at a high temperature is possible. These results are of great relevance for the application of high-quality Sn-based alloys in future optoelectronics devices.

  16. Structure and Formation of Synthetic Hemozoin: Insights from First Principles Calculations

    NASA Astrophysics Data System (ADS)

    Marom, Noa; Tkatchenko, Alexandre; Kapishnikov, Sergey; Kronik, Leeor; Leiserowitz, Leslie

    2011-03-01

    Malaria has reemerged due to parasite resistance to synthetic drugs that act by inhibiting crystallization of the malaria pigment, hemozoin (HZ). Understanding the process of HZ nucleation is therefore vital. The crystal structure of synthetic HZ, β -hematin (β H), has recently been determined via x-ray diffraction. We employ van der Waals (vdW) corrected density functional theory to study the β H crystal and its repeat unit, a heme dimer. We find that vdW interactions play a major role in the binding of the heme dimer and the β H crystal. Accounting for the β H periodicity is a must for obtaining the correct geometry of the heme dimer, due to vdW interactions with adjacent dimers. The different isomers of the heme dimer are close in energy, consistent with the observed pseudo-polymorphism. We use these findings to comment on β H crystallization mechanisms.

  17. Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

    NASA Astrophysics Data System (ADS)

    Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Morikawa, Yoshitada

    2016-06-01

    The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and tight-bridge (TB) structures, are calculated with several vdW-DFs at saturation coverage. Our results show that recently proposed vdW-DFs with high accuracy all prefer TB to BF, in accord with more accurate calculations based on exact exchange and correlation within the random-phase approximation. Detailed analyses reveal the important roles played by the molecule-surface interaction and molecular deformation upon adsorption, and we suggest that their precise description is a prerequisite for accurate prediction of the most stable adsorption structure of organic molecules on semiconductor surfaces.

  18. A theoretical and experimental investigation on the adsorption of pentacene on the Cu(322) surface

    NASA Astrophysics Data System (ADS)

    Matos, Jeronimo; Sauvage-Simkin, Michele; Coati, Alessandro; Garreau, Yves; Vlad, Alina; Muller, Kathrin; Bendounan, Azzedine; Kara, Abdelkader

    In this study, complementary techniques including density functional theory (DFT), grazing incidence x-ray diffraction (GIXD), and scanning tunneling microscopy (STM) are used to study the surface distortions induced by the adsorption of pentacene on the stepped Cu(322) surface. GIXD measurements are performed for the clean Cu(322) surface and at various coverages of pentacene, up to one monolayer. For the one monolayer case, reciprocal space maps from GIXD measurement suggest the reconstruction of the steps to double the step width and height, with two pentacene molecules present at each terrace. Complementary DFT calculations are carried out, with and without the self-consistent inclusion of vdW interactions, using the optB88-vdW and PBE functionals. Our investigation illustrates a prototype method for conducting future benchmarking studies to assess the accuracy of the current self-consistent vdW functionals when applied to organic molecule adsorption.

  19. Stability of the kinetic Alfven wave in a current-less plasma

    NASA Astrophysics Data System (ADS)

    Sreekala, G.; Sebastian, Sijo; Michael, Manesh; Abraham, Noble P.; Renuka, G.; Venugopal, Chandu

    2015-06-01

    The two potential theory of Hasegawa has been used to derive the dispersion relation for the kinetic Alfven wave (KAW) in a plasma composed of hydrogen, oxygen and electrons. All three components have been modeled by ring distributions (obtained by subtracting two Maxwellian distributions with different temperatures) with the hydrogen and electrons drifting, respectively, with velocities VdH and Vde. For the most general case, the dispersion relation is a polynomial equation of order five; it reduces to a relation which supports only one mode when VdH = 0. For typical parameters at comet Halley, we find that both VdH and Vde can drive the wave unstable; the KAW is thus driven unstable in a current-less plasma. Such an instability was found for the ion acoustic wave by Vranjes et al. (2009).

  20. Chemically accurate description of aromatic rings interaction using quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Azadi, Sam

    We present an accurate study of interactions between benzene molecules using wave function based quantum Monte Carlo (QMC) methods. We compare our QMC results with density functional theory (DFT) using various van der Waals (vdW) functionals. This comparison enables us to tune vdW functionals. We show that highly optimizing the wave function and introducing more dynamical correlation into the wave function are crucial to calculate the weak chemical binding energy between benzene molecules. The good agreement among our results, experiments and quantum chemistry methods, is an important sign of the capability of the wave function based QMC methods to provide accurate description of very weak intermolecular interactions based on vdW dispersive forces.

  1. Asymmetric van der Waals Forces Drive Orientation of Compositionally Anisotropic Nanocylinders within Smectic Arrays: Experiment and Simulation

    PubMed Central

    Smith, Benjamin D.; Fichthorn, Kristen A.; Kirby, David J.; Quimby, Lisa M.; Triplett, Derek A.; González, Pedro; Hernández, Darimar; Keating, Christine D.

    2014-01-01

    Understanding how micro- and nanoparticles interact is important for achieving bottom-up assembly of desired structures. Here, we examine the self-assembly of two-component, compositionally asymmetric nanocylinders that sediment from solution onto a solid surface. These particles spontaneously formed smectic arrays. Within the rows of an array, nanocylinders tended to assemble such that neighboring particles had the same orientation of their segments. As a probe of interparticle interactions, we classified nanocylinder alignments by measuring the segment orientations of many sets of neighboring particles. Monte Carlo simulations incorporating an exact expression for the van der Waals (vdW) energy indicate that differences in the vdW interactions, even when small, are the key factor in producing observed segment alignment. These results point to asymmetrical vdW interactions as a potentially powerful means of controlling orientation in multicomponent cylinder arrays, and suggest that designing for these interactions could yield new ways to control self-assembly. PMID:24308771

  2. Nanomechanical probing of the layer/substrate interface of an exfoliated InSe sheet on sapphire.

    PubMed

    Beardsley, Ryan; Akimov, Andrey V; Greener, Jake D G; Mudd, Garry W; Sandeep, Sathyan; Kudrynskyi, Zakhar R; Kovalyuk, Zakhar D; Patanè, Amalia; Kent, Anthony J

    2016-01-01

    Van der Waals (vdW) layered crystals and heterostructures have attracted substantial interest for potential applications in a wide range of emerging technologies. An important, but often overlooked, consideration in the development of implementable devices is phonon transport through the structure interfaces. Here we report on the interface properties of exfoliated InSe on a sapphire substrate. We use a picosecond acoustic technique to probe the phonon resonances in the InSe vdW layered crystal. Analysis of the nanomechanics indicates that the InSe is mechanically decoupled from the substrate and thus presents an elastically imperfect interface. A high degree of phonon isolation at the interface points toward applications in thermoelectric devices, or the inclusion of an acoustic transition layer in device design. These findings demonstrate basic properties of layered structures and so illustrate the usefulness of nanomechanical probing in nanolayer/nanolayer or nanolayer/substrate interface tuning in vdW heterostructures. PMID:27256805

  3. Nanomechanical probing of the layer/substrate interface of an exfoliated InSe sheet on sapphire

    PubMed Central

    Beardsley, Ryan; Akimov, Andrey V.; Greener, Jake D. G.; Mudd, Garry W.; Sandeep, Sathyan; Kudrynskyi, Zakhar R.; Kovalyuk, Zakhar D.; Patanè, Amalia; Kent, Anthony J.

    2016-01-01

    Van der Waals (vdW) layered crystals and heterostructures have attracted substantial interest for potential applications in a wide range of emerging technologies. An important, but often overlooked, consideration in the development of implementable devices is phonon transport through the structure interfaces. Here we report on the interface properties of exfoliated InSe on a sapphire substrate. We use a picosecond acoustic technique to probe the phonon resonances in the InSe vdW layered crystal. Analysis of the nanomechanics indicates that the InSe is mechanically decoupled from the substrate and thus presents an elastically imperfect interface. A high degree of phonon isolation at the interface points toward applications in thermoelectric devices, or the inclusion of an acoustic transition layer in device design. These findings demonstrate basic properties of layered structures and so illustrate the usefulness of nanomechanical probing in nanolayer/nanolayer or nanolayer/substrate interface tuning in vdW heterostructures. PMID:27256805

  4. Endogenous estimation of safety coefficient for optimal design of biochemical reactors at industrial level

    NASA Astrophysics Data System (ADS)

    Siontorou, Christina G.; Karydi, Angeliki

    2012-12-01

    This work deals with the endogenous estimation of the Safety Coefficient Ge = Vd/Vm, where Vd is the design volume and Vm is the mean volume of liquid of a biochemical reactor operating at industrial level. The Vd-value is estimated through Monte Carlo simulation while Vm-value is obtained by means of material balances and biochemical kinetics. A case example on waste water biological treatment is presented, referring to a well-mixed bioreactor followed by a clarifier. The Ge-values finally estimated are in the lower part of the (exogenously determined) region as suggested in the relevant technical literature, implying a significant saving of investment capital, which forms the principle component of fixed cost. Similar applications are also mentioned in brief.

  5. Adsorption and electronic properties of Fullerene/Zn-Phthalocyanine (C60/ZnPc) interface with face-on orientation: A van der Waals corrected Density Functional Theory investigation

    NASA Astrophysics Data System (ADS)

    Javaid, Saqib; Akhtar, M. Javed

    2016-04-01

    We have investigated the C60/ZnPc interfacial properties in face-on orientation by using van der Waals (vdW)-corrected density functional theory (DFT) techniques. These findings show that different vdW approaches qualitatively provide a similar description of ZnPc adsorption on C60. Adsorption of ZnPc on C60 leads to the formation of an interface dipole. The magnitudes of charge transfer and interface dipole are found to be sensitive to the vdW method employed. These results suggest that C60/ZnPc interface dipole originates mainly as a result of charge transfer instead of adsorption induced charge re-arrangement.

  6. Nanomechanical probing of the layer/substrate interface of an exfoliated InSe sheet on sapphire

    NASA Astrophysics Data System (ADS)

    Beardsley, Ryan; Akimov, Andrey V.; Greener, Jake D. G.; Mudd, Garry W.; Sandeep, Sathyan; Kudrynskyi, Zakhar R.; Kovalyuk, Zakhar D.; Patanè, Amalia; Kent, Anthony J.

    2016-06-01

    Van der Waals (vdW) layered crystals and heterostructures have attracted substantial interest for potential applications in a wide range of emerging technologies. An important, but often overlooked, consideration in the development of implementable devices is phonon transport through the structure interfaces. Here we report on the interface properties of exfoliated InSe on a sapphire substrate. We use a picosecond acoustic technique to probe the phonon resonances in the InSe vdW layered crystal. Analysis of the nanomechanics indicates that the InSe is mechanically decoupled from the substrate and thus presents an elastically imperfect interface. A high degree of phonon isolation at the interface points toward applications in thermoelectric devices, or the inclusion of an acoustic transition layer in device design. These findings demonstrate basic properties of layered structures and so illustrate the usefulness of nanomechanical probing in nanolayer/nanolayer or nanolayer/substrate interface tuning in vdW heterostructures.

  7. Modified Voronoi Diagram And Relative Neighbors On A Digitized Picture And Their Applications To Tissue Image Analysis

    NASA Astrophysics Data System (ADS)

    Toriwaki, Jun-Ichiro; Mase, Kenji; Yashima, Yoshiyuki; Fukumura, Teruo

    1982-11-01

    The Dirichlet tessellation (DT), the Voronoi diagram (VD) and the relative neighbor (RN) on a digitized picture plane are presented with their applications to image processing. In the past the DT and the VD were defined for a finite point set in the continuous space. Here the modified digital Dirichlet tessellation (MDDT), the modified digital Voronoi diagram (MDVD) and the modified digital relative neighbor (MDRN) are newly introduced as the counterparts of the DT, the VD and the RN defined for a finite set of connected components in a digitized binary picture. Two algorithms - a sequential type and a parallel type are given to obtain the MDDT and the MDVD. Experimental results are shown concerning applications of the MDDT, the MDVD, and the MDRN to image processing, which include texture analysis of microscopic images of pathological samples and region devision of chest x-ray images.

  8. Spectroscopic measurement of the titanium-helium van der Waals molecule: TiHe

    NASA Astrophysics Data System (ADS)

    Quiros, Nancy; Tariq, Naima; Weinstein, Jonathan

    2016-05-01

    Atoms that are weakly bound by the van der Waals (vdW) interaction are known as van der Waals molecules. The existence and formation of vdW molecules is favorable at low temperatures due to their weak binding energy. We have used laser ablation and helium buffer gas cooling to create the exotic vdW diatomic molecule made of titanium (Ti) and helium (He). TiHe molecules were detected through laser-induced-fluorescence spectroscopy closely blue-detuned from the a3F2 --> y3F3 atomic Ti transition at 25227 cm-1. Measurements of the binding energy of TiHe were obtained by studying its equilibrium thermodynamic properties. It is believed the molecules are formed from the constituent cold atoms through three-body recombination. Progress towards measuring the three-body recombination rate coefficient will be discussed. This material is based upon work supported by National Science Foundation under Grant No. PHY 1265905.

  9. Local optical absorption spectra of h-BN–MoS2 van der Waals heterostructure revealed by scanning near-field optical microscopy

    NASA Astrophysics Data System (ADS)

    Nozaki, Junji; Kobayashi, Yu; Miyata, Yasumitsu; Maniwa, Yutaka; Watanabe, Kenji; Taniguchi, Takashi; Yanagi, Kazuhiro

    2016-06-01

    Van der Waals (vdW) heterostructures, in which different two-dimensional layered materials are stacked, can exhibit unprecedented optical properties. Development of a technique to clarify local optical properties of vdW heterostructures is of great importance for the correct understanding of their backgrounds. Here, we examined local optical absorption spectra of h-BN–MoS2 vdW heterostructures by scanning near-field microscopy measurements with a spatial resolution of 100 nm. In an as-grown sample, there was almost no site dependence of their optical absorption spectra. However, in a degraded sample where defects and deformations were artificially induced, a significant site-dependence of optical absorption spectra was observed.

  10. Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Obata, Masao; Nakamura, Makoto; Hamada, Ikutaro; Oda, Tatsuki

    2015-02-01

    We have derived and implemented a stress tensor formulation for the van der Waals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)] and applied it to nonmagnetic and magnetic molecular crystals under ambient condition. We found that the cell parameters of the molecular crystals obtained with vdW-DF show an overall improvement compared with those obtained using local density and generalized gradient approximations. In particular, the original vdW-DF with GC gives the equilibrium structural parameters of solid oxygen in the α-phase, which are in good agreement with the experiment.

  11. Drifting without an anchor: how pitch accents withstand vowel loss.

    PubMed

    Baltazani, Mary; Kainada, Evia

    2015-03-01

    We offer an analysis of the influence exerted by segmental rules on the suprasegmental structure in the dialect of Ipiros Greek (IG). In particular we investigated how vowel deletion (VD) affects the phonetic realization of the L*+H pitch accent. Our data empirically establish that the H tone aligns much earlier when VD applies than when it does not. Furthermore, we show that there is a phonological contrast between the nuclear L+H* and the prenuclear L*+H which hinges on early versus late H alignment respectively. We demonstrate that the contrast between the L*+H and the L+H* pitch accents is not compromised by the earlier alignment caused by VD. In other words, intonational contrasts are not endangered by fine phonetic alignment variability within the same category. PMID:25935939

  12. On the pseudopotential approximation in the van der Waals density functional calculations

    NASA Astrophysics Data System (ADS)

    Hamada, Ikutaro; Callsen, Martin

    The van der Waals density functional (vdW-DF) is a density functional that is able to describe van der Waals and covalent interactions in a seamless fashion, and has been applied to a variety of systems. In practical calculations, the pseudopotential (PP) approximation has been employed, for which the PPs should be generated consistently for the chosen exchange correlation XC functional. However, usually PPs generated with a generalized gradient approximation (GGA) XC functional are used and the effect of the approximation to the XC functional applied in the PP generation is scarcely discussed. In this work, we discuss the appropriate XC functionals in the PP generation for the vdW-DF calculations. Furthermore, we compare the vdW-DF results for several systems using the PP's generated with appropriate XC and those with GGA XC.

  13. Mechanism of augmented exercise hyperpnea in chronic heart failure and dead space loading

    PubMed Central

    Poon, Chi-Sang; Tin, Chung

    2013-01-01

    Patients with chronic heart failure (CHF) suffer increased alveolar VD/VT (dead-space-to-tidal-volume ratio), yet they demonstrate augmented pulmonary ventilation such that arterial PCO2 (PaCO2) remains remarkably normal from rest to moderate exercise. This paradoxical effect suggests that the control law governing exercise hyperpnea is not merely determined by metabolic CO2 production (V̇CO2) per se but is responsive to an apparent (real-feel) metabolic CO2 load (V˙CO2o) that also incorporates the adverse effect of physiological VD/VT on pulmonary CO2 elimination. By contrast, healthy individuals subjected to dead space loading also experience augmented ventilation at rest and during exercise as with increased alveolar VD/VT in CHF, but the resultant response is hypercapnic instead of eucapnic, as with CO2 breathing. The ventilatory effects of dead space loading are therefore similar to those of increased alveolar VD/VT and CO2 breathing combined. These observations are consistent with the hypothesis that the increased series VD/VT in dead space loading adds to V˙CO2o as with increased alveolar VD/VT in CHF, but this is through rebreathing of CO2 in dead space gas thus creating a virtual (illusory) airway CO2 load within each inspiration, as opposed to a true airway CO2 load during CO2 breathing that clogs the mechanism for CO2 elimination through pulmonary ventilation. Thus, the chemosensing mechanism at the respiratory controller may be responsive to putative drive signals mediated by within-breath PaCO2 oscillations independent of breath-to-breath fluctuations of the mean PaCO2 level. Skeletal muscle afferents feedback, while important for early-phase exercise cardioventilatory dynamics, appears inconsequential for late-phase exercise hyperpnea. PMID:23274121

  14. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy

    DOE PAGESBeta

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A.; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T.; Chi, Miaofang; et al

    2016-04-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically-thin electronics and optoelectronics due to their diverse functionalities. While heterostructures consisting of different transition metal dichacolgenide monolayers with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) or edge epitaxy, constructing heterostructures from monolayers of layered semiconductors with large lattice misfits still remains challenging. Here, we report the growth of monolayer GaSe/MoSe2 heterostructures with large lattice misfit by two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between themore » two layers, forming an incommensurate vdW heterostructure. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructure at the crystal interface. Such vertically-stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photo-generated charge carriers between layers, resulting in a gate-tunable photovoltaic response. In conclusion, these GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells.« less

  15. Markers of Cardiac Dysfunction in Cognitive Impairment and Dementia

    PubMed Central

    Hilal, Saima; Chai, Yuek Ling; Ikram, Mohammad Kamran; Elangovan, Sakktivel; Yeow, Tan Boon; Xin, Xu; Chong, Jun Yi; Venketasubramanian, Narayanaswamy; Richards, Arthur Mark; Chong, Jenny P.C.; Lai, Mitchell Kim Peng; Chen, Christopher

    2015-01-01

    Abstract Markers of cardiac dysfunction such as amino terminal pro-brain natriuretic peptide (NTpro-BNP) and high sensitivity cardiac troponin T (hs-cTnT) may be associated with dementia. However, limited data exist on their association with either pre-dementia stages, that is, cognitive impairment no dementia (CIND), or the burden of cerebrovascular diseases (CeVD). We therefore, examined the association of these biomarkers of cardiac dysfunction with CeVD in both CIND and dementia. A case–control study, with cases recruited from memory clinics and controls from memory clinics and community. All subjects underwent collection of blood samples, neuropsychological assessment, and neuroimaging. Subjects were classified as CIND and dementia based on clinical criteria whilst significant CeVD was defined as the presence of cortical infarcts and/or more than 2 lacunes and/or confluent white matter lesions in two regions of brain on Age-Related White Matter Changes Scale. We included a total of 35 controls (mean age: 65.9 years), 78 CIND (mean age: 70.2 years) and 80 cases with dementia (mean age: 75.6 years). Plasma concentrations of hs-cTnT were associated significantly with CeVD in both CIND (odds ratios [OR]: 9.05; 95% confidence interval [CI]: 1.64–49.79) and dementia (OR: 16.89; 95%CI: 2.02–142.67). In addition, NTpro-BNP was associated with dementia with CeVD (OR: 7.74; 95%CI: 1.23–48.58). These associations were independent of other vascular risk factors. In this study, we showed that plasma NTproBNP and hs-cTnT are associated with dementia and CIND, only when accompanied by presence of CeVD. PMID:25569645

  16. Bortezomib-based induction improves progression-free survival of myeloma patients harboring 17p deletion and/or t(4;14) and overcomes their adverse prognosis.

    PubMed

    El-Ghammaz, Amro M S; Abdelwahed, Essam

    2016-08-01

    Providing a risk-adapted treatment strategy has been a key goal in the ongoing research efforts aimed at providing treatment tailored to the individual genetic make-up. Eighty myeloma patients have been tested for presence of 17p deletion and/or t(4;14) by fluorescent in situ hybridization (FISH). Based on FISH results, they have been categorized into patients lacking them (standard risk) and those harboring them (high risk). Patients in each category were randomly assigned 1:1 to induction treatment by either vincristine, adriamycin and dexamethasone (VAD), or bortezomib and dexamethasone (VD) followed by autologous stem cell transplantation and thalidomide maintenance and were followed up for 32 months. 32.5 % of patients were high risk. Following induction, there were significantly higher rates of at least very good partial response achievement in VD arms in standard- and high-risk patients. Regarding complete response achievement, there were insignificant differences between VAD and VD arms in standard and high-risk patients. After a median follow-up of 17.5 months, there was insignificant difference in overall survival (OS) between VAD and VD arms in standard and high-risk patients. There was superior progression-free survival (PFS) in VD arms in standard- and high-risk patients. Among patients who received VD, those belonging to standard and high-risk groups had similar PFS. In conclusion, bortezomib-based induction is superior to non-bortezomib-based one in patients harboring 17p deletion and/or t(4;14) in terms of improving PFS but not OS. Also, it reduces progression risk in patients harboring these high risk cytogenetics. PMID:27184486

  17. Association of Retinoid X Receptor Alpha Gene Polymorphism with Clinical Course of Chronic Glomerulonephritis.

    PubMed

    Grzegorzewska, Alicja E; Ostromecki, Grzegorz; Zielińska, Paulina; Mostowska, Adrianna; Niemir, Zofia; Polcyn-Adamczak, Magdalena; Pawlik, Magdalena; Sowińska, Anna; Jagodziński, Paweł P

    2015-01-01

    BACKGROUND Vitamin D (VD), VD binding protein, VD receptor (VDR), and retinoids are involved in pathogenesis of chronic glomerulonephritis (ChGN). We aimed to compare distribution of VD pathway gene polymorphisms in ChGN patients showing glomerular filtration rate (GFR) category 1-3, GFR category 5D, and healthy controls in order to elucidate the role of VD-related polymorphisms in the course of ChGN. MATERIAL AND METHODS GFR category 1-3 ChGN patients (n=195), GFR category 5D ChGN patients (n=178), and controls (n=751) underwent testing for polymorphisms of genes encoding VD binding protein (GC, rs2298849, rs7041, rs1155563), VDR (VDR, rs2228570, rs1544410), and retinoid X receptor alpha (RXRA, rs10776909, rs10881578, rs749759). RESULTS Among GFR 1-3 subjects possessing TT genotype of RXRA rs10776909, 75% of patients had nephrotic syndrome, and 37.5% had glomerular hyperfiltration defined as GFR >140 ml/min/1.73 m2, and, consequently, serum creatinine was lower in these patients compared to the remaining subjects (0.67±0.26 vs. 0.94±0.34, P=0.014). In GFR category 5D ChGN patients, frequencies of RXRA rs10776909 allele T (25% vs. 19%) and CT+TT (46% vs. 34%) were higher compared to frequencies of respective variants in controls (Ptrend=0.004, Pgenotype=0.008). CONCLUSIONS RXRA rs10776909 allele T is specifically involved in the pathogenesis of ChGN. This risk allele may be also associated with worse clinical course of ChGN. PMID:26610845

  18. Nesfatin-1 and Vitamin D levels may be associated with systolic and diastolic blood pressure values and hearth rate in polycystic ovary syndrome.

    PubMed

    Sahin, Figen Kir; Sahin, Serap Baydur; Ural, Ulku Mete; Cure, Medine Cumhur; Senturk, Senol; Tekin, Yesim Bayoglu; Balik, Gulsah; Cure, Erkan; Yuce, Suleyman; Kirbas, Aynur

    2015-01-01

    Obesity, insulin resistance (IR), inflammation, and hyperandrogenism may lead to polycystic ovary syndrome (PCOS) and hypertension. Nesfatin-1 (N1) may be related to IR, obesity, and hypertension. Furthermore, a vitamin D (VD) deficiency is associated with hypertension and PCOS. We aimed to investigate N1 and VD levels in PCOS that have an effect on systolic and diastolic blood pressure (BP) and heart rate (HR).This study included 54 patients with PCOS and 48 age-body mass index (BMI)-matched healthy controls. PCOS was diagnosed according to clinical practice guidelines. Ferriman-Gallwey scores (FGS) were calculated, while N1, VD, and other hormonal and biochemical parameters were measured for all subjects. Systolic and diastolic BP was measured as well. HR was calculated using an electrocardiogram.The levels of N1 (p < 0.001), high-sensitivity C-reactive protein (hs-CRP) (p = 0.036), homeostasis model assessment as an index of insulin resistance (HOMA-IR) (p < 0.001), systolic (p < 0.001) and diastolic (p < 0.001) BP and HR (p < 0.001) in the PCOS group were significantly higher than in the control group. However, the VD levels of the PCOS group were lower than the control group (p = 0.004). N1 had a strong positive correlation with BMI, HOMA-IR, hs-CRP, luteinizing hormone, systolic and diastolic BP, and HR. VD levels were negatively correlated with HOMA-IR and luteinizing hormone.Elevated N1 and decreased VD levels may be related to the presence of high-normal BP or hypertension in PCOS subjects.  N1 level may be associated with an increased BP due to its relation to inflammation and IR. PMID:26295295

  19. Histochemical examination of adipose derived stem cells combined with β-TCP for bone defects restoration under systemic administration of 1α,25(OH)2D3.

    PubMed

    Feng, Wei; Lv, Shengyu; Cui, Jian; Han, Xiuchun; Du, Juan; Sun, Jing; Wang, Kefeng; Wang, Zhenming; Lu, Xiong; Guo, Jie; Oda, Kimimitsu; Amizuka, Norio; Xu, Xin; Li, Minqi

    2015-09-01

    The purpose of this study was to evaluate the effects of osteogenic differentiated adipose-derived stem cell (ADSC) loaded beta-tricalcium phosphate (β-TCP) in the restoration of bone defects under intraperitoneal administration of 1α,25-dihydroxyvitamin D3(1α,25(OH)2D3). ADSCs were isolated from the fat tissue of 8 week old Wister rats and co-cultured with β-TCP for 21 days under osteogenic induction. Then the ADSC-β-TCP complexes were implanted into bone defects in the femora of rats. 1α,25(OH)2D3 (VD) or normal saline (NS) was administrated intraperitoneally every other day after the surgery. Femora were harvested at day 7, day 14 and day 28 post-surgery. There were 4 groups for all specimens: β-TCP-NS group; β-TCP-ADSC-NS group; β-TCP-VD group and β-TCP-ADSC-VD group. Alkaline phosphatase (ALP) was up-regulated obviously in ADSC groups compared with non-ADSC groups at day 7, day 14 and day 28, although high expression of runt-related transcription factor 2 (RUNX2) was only seen at day 7. Furthermore, the number of TRAP-positive osteoclasts and the expression of cathepsin K (CK) were significantly decreased in VD groups compared with non-VD groups at day 7 and day 14. As a most significant finding, the β-TCP-ADSC-VD group showed the highest BV/TV ratio compared with the other three groups at day 28. Taken together, ADSC-loaded β-TCP under the administration of 1α,25(OH)2D3 made a promising therapy for bone defects restoration. PMID:26046276

  20. High speed Radix-4 soft-decision Viterbi decoder for MB-OFDM UWB system

    NASA Astrophysics Data System (ADS)

    Liang, Guixuan; Portilla, Jorge; Riesgo, Teresa

    2013-05-01

    In this paper, a 64 state soft decision Viterbi Decoder (VD) system by using a high speed radix-4 Add Compare Select (ACS) architecture is presented. The proposed VD system can support different data rate (from 53.5 Mbps to 480 Mbps) for Multiband Orthogonal Frequency-division Multiplexing (MB-OFDM) Ultra-Wideband (UWB) system when implemented onto the FPGA board. The proposed VD employs efficient two steps Radix 4 architecture, which is responsible of calculating two steps of 64 state Radix 4 Branch Metrics (BM) within one clock cycle. The branch metrics are calculated using a uniform distance measurement algorithm, which equals to the symbol itself when compared to logic-0 and equal to its one's complement when compared to logic-1. By employing the modified Modulo Normalization algorithm, it is possible to use only a 10- bit memory block to restore each of the 64 state metrics, with the advantage of avoiding errors caused by overflow during the updating process for state metrics, and simplifying the comparator circuit of the ACS unit. The Two Pointer Even Algorithm, which is considered to be very simple and more hardware-efficient than the register exchange algorithm, is used for tracing back the survivor sequence and output the decoded data stream. 3-bit soft decision input sequences are used for gathering the experimental results. The sampling frequency of the MBOFDM UWB system is 528 MHz, by using the proposed two steps Radix 4 VD architecture we can process 4 input signals in parallel within one clock cycle, therefore only 132 MHz operating frequency is needed for the proposed VD system. This will dramatically reduce the dynamic power consumption for hardware implementation. Final results of the implementation show that the proposed VD architecture can support a maximum working frequency of 152.5 MHz on Xilinx XUPV5-LX110T Evaluation Platform.

  1. Supersaturating silicon with transition metals by ion implantation and pulsed laser melting

    NASA Astrophysics Data System (ADS)

    Recht, Daniel; Smith, Matthew J.; Charnvanichborikarn, Supakit; Sullivan, Joseph T.; Winkler, Mark T.; Mathews, Jay; Warrender, Jeffrey M.; Buonassisi, Tonio; Williams, James S.; Gradečak, Silvija; Aziz, Michael J.

    2013-09-01

    We investigate the possibility of creating an intermediate band semiconductor by supersaturating Si with a range of transition metals (Au, Co, Cr, Cu, Fe, Pd, Pt, W, and Zn) using ion implantation followed by pulsed laser melting (PLM). Structural characterization shows evidence of either surface segregation or cellular breakdown in all transition metals investigated, preventing the formation of high supersaturations. However, concentration-depth profiling reveals that regions of Si supersaturated with Au and Zn are formed below the regions of cellular breakdown. Fits to the concentration-depth profile are used to estimate the diffusive speeds, vD, of Au and Zn, and put lower bounds on vD of the other metals ranging from 102 to 104 m/s. Knowledge of vD is used to tailor the irradiation conditions and synthesize single-crystal Si supersaturated with 1019 Au/cm3 without cellular breakdown. Values of vD are compared to those for other elements in Si. Two independent thermophysical properties, the solute diffusivity at the melting temperature, Ds(Tm), and the equilibrium partition coefficient, ke, are shown to simultaneously affect vD. We demonstrate a correlation between vD and the ratio Ds(Tm)/ke0.67, which is exhibited for Group III, IV, and V solutes but not for the transition metals investigated. Nevertheless, comparison with experimental results suggests that Ds(Tm)/ke0.67 might serve as a metric for evaluating the potential to supersaturate Si with transition metals by PLM.

  2. Low-sodium Dietary Approaches to Stop Hypertension-type diet including lean red meat lowers blood pressure in postmenopausal women.

    PubMed

    Nowson, Caryl A; Wattanapenpaiboon, Naiyana; Pachett, Annabelle

    2009-01-01

    Low-sodium Dietary Approaches to Stop Hypertension (DASH) diets are base producing but restrict red meat without clear justification. We hypothesized that a vitality diet (VD), a low-sodium DASH-type diet with a low dietary acid load containing 6 servings of 100 g cooked lean red meat per week, would be more effective in reducing blood pressure (BP) compared with a higher acid load reference healthy diet (RHD) based on general dietary guidelines to reduce fat intake and increase intake of breads and cereals. A randomized, parallel dietary intervention study was conducted to compare the BP-lowering effect of these 2 diets in postmenopausal women with high/normal BP. Women were randomly assigned to follow either VD or RHD for 14 weeks. Home BP was measured daily with an automated BP monitor under standard conditions. Of 111 women commencing the study, 95 completed (46 VD, 49 RHD). Systolic BP (SBP) throughout the intervention was lower in the VD group compared to the RHD group (repeated-measures analysis of variance time by diet, P = .04), such that at the end of the study, the VD had a fall of SBP by 5.6 +/- 1.3 mm Hg (mean +/- SEM) compared with a fall of 2.7 +/- 1.0 mm Hg in the RHD (group difference, P = .08). When only those taking antihypertensive medications were assessed, the VD (n = 17) had a significant fall of 6.5 +/- 2.5 mm Hg SBP (P = .02) and 4.6 +/- 1.4 mm Hg diastolic BP (P = .005) after 14 weeks, and their BP was lower than that of the RHD group (n = 18) throughout the study (P < .05). We concluded that a low-sodium DASH diet with a low dietary acid load, which also included lean red meat on most days of the week, was effective in reducing BP in older women, particularly in those taking antihypertensive medications. PMID:19185772

  3. Nesfatin-1 and Vitamin D levels may be associated with systolic and diastolic blood pressure values and hearth rate in polycystic ovary syndrome

    PubMed Central

    Sahin, Figen Kir; Sahin, Serap Baydur; Ural, Ulku Mete; Cure, Medine Cumhur; Senturk, Senol; Tekin, Yesim Bayoglu; Balik, Gulsah; Cure, Erkan; Yuce, Suleyman; Kirbas, Aynur

    2015-01-01

    Obesity, insulin resistance (IR), inflammation, and hyperandrogenism may lead to polycystic ovary syndrome (PCOS) and hypertension. Nesfatin-1 (N1) may be related to IR, obesity, and hypertension. Furthermore, a vitamin D (VD) deficiency is associated with hypertension and PCOS. We aimed to investigate N1 and VD levels in PCOS that have an effect on systolic and diastolic blood pressure (BP) and heart rate (HR). This study included 54 patients with PCOS and 48 age-body mass index (BMI)-matched healthy controls. PCOS was diagnosed according to clinical practice guidelines. Ferriman-Gallwey scores (FGS) were calculated, while N1, VD, and other hormonal and biochemical parameters were measured for all subjects. Systolic and diastolic BP was measured as well. HR was calculated using an electrocardiogram. The levels of N1 (p < 0.001), high-sensitivity C-reactive protein (hs-CRP) (p = 0.036), homeostasis model assessment as an index of insulin resistance (HOMA-IR) (p < 0.001), systolic (p < 0.001) and diastolic (p < 0.001) BP and HR (p < 0.001) in the PCOS group were significantly higher than in the control group. However, the VD levels of the PCOS group were lower than the control group (p = 0.004). N1 had a strong positive correlation with BMI, HOMA-IR, hs-CRP, luteinizing hormone, systolic and diastolic BP, and HR. VD levels were negatively correlated with HOMA-IR and luteinizing hormone. Elevated N1 and decreased VD levels may be related to the presence of high-normal BP or hypertension in PCOS subjects. N1 level may be associated with an increased BP due to its relation to inflammation and IR. PMID:26295295

  4. Mechanism of augmented exercise hyperpnea in chronic heart failure and dead space loading.

    PubMed

    Poon, Chi-Sang; Tin, Chung

    2013-03-01

    Patients with chronic heart failure (CHF) suffer increased alveolar VD/VT (dead-space-to-tidal-volume ratio), yet they demonstrate augmented pulmonary ventilation such that arterial [Formula: see text] ( [Formula: see text] ) remains remarkably normal from rest to moderate exercise. This paradoxical effect suggests that the control law governing exercise hyperpnea is not merely determined by metabolic CO2 production ( [Formula: see text] ) per se but is responsive to an apparent (real-feel) metabolic CO2 load ( [Formula: see text] ) that also incorporates the adverse effect of physiological VD/VT on pulmonary CO2 elimination. By contrast, healthy individuals subjected to dead space loading also experience augmented ventilation at rest and during exercise as with increased alveolar VD/VT in CHF, but the resultant response is hypercapnic instead of eucapnic, as with CO2 breathing. The ventilatory effects of dead space loading are therefore similar to those of increased alveolar VD/VT and CO2 breathing combined. These observations are consistent with the hypothesis that the increased series VD/VT in dead space loading adds to [Formula: see text] as with increased alveolar VD/VT in CHF, but this is through rebreathing of CO2 in dead space gas thus creating a virtual (illusory) airway CO2 load within each inspiration, as opposed to a true airway CO2 load during CO2 breathing that clogs the mechanism for CO2 elimination through pulmonary ventilation. Thus, the chemosensing mechanism at the respiratory controller may be responsive to putative drive signals mediated by within-breath [Formula: see text] oscillations independent of breath-to-breath fluctuations of the mean [Formula: see text] level. Skeletal muscle afferents feedback, while important for early-phase exercise cardioventilatory dynamics, appears inconsequential for late-phase exercise hyperpnea. PMID:23274121

  5. Voiding dysfunction in women: How to manage it correctly

    PubMed Central

    Abdel Raheem, A.; Madersbacher, Helmut

    2013-01-01

    Introduction Of women aged >40 years, 6% have voiding dysfunction (VD), but the definition for VD in women with respect to detrusor underactivity (DU) and bladder outlet obstruction (BOO) is not yet clear. In this review we address the current literature to define the diagnosis and treatment of VD more accurately. Methods We used the PubMed database (1975–2012) and searched for original English-language studies using the keywords ‘female voiding dysfunction’, ‘detrusor underactivity’, ‘acontractile detrusor’ and ‘bladder outlet obstruction and urinary retention in women’. We sought studies including the prevalence, aetiology, pathogenesis, diagnosis and treatment of female VD. Results In all, 20 original studies were identified using the selected search criteria, and another 45 were extracted from the reference lists of the original papers. All studies were selected according to their relevance to the current topic and the most pertinent reports were incorporated into this review. Conclusion Female VD might be related to DU or/and BOO. Voiding and storage symptoms can coexist, making the diagnosis challenging, with the need for a targeted clinical investigation, and further evaluation by imaging and urodynamics. To date there is no universally accepted precise diagnostic criterion to diagnose and quantify DU and BOO in women. For therapy, a complete cure might not be possible for patients with VD, therefore relieving the symptoms and minimising the long-term complications associated with it should be the goal. Treatment options are numerous and must be applied primarily according to the underlying pathophysiology, but also considering disease-specific considerations and the abilities and needs of the individual patient. The treatment options range from behavioural therapy, intermittent (self-)catheterisation, and electrical neuromodulation and neurostimulation, and up to urinary diversion in rare cases. PMID:26558099

  6. Structural and energetic requirements for a second binding site at the dimeric β-lactoglobulin interface.

    PubMed

    Bello, Martiniano

    2016-09-01

    Through experimental and theoretical approaches, it has been shown that bovine β-lactoglobulin (βlg) uses its hydrophobic cavity or calyx as the primary binding site for hydrophobic molecules, whereas the existence of a second ligand binding site at the dimeric interface has only been structurally identified for vitamin D3 (VD3). This binding exists even in the thermally denatured state, suggesting the prevalence of this secondary site. Although crystallographic experiments have suggested that VD3 can bind to both monomeric and dimeric states without significant structural differences, theoretical and experimental reports have proposed some structural requirements. Thus, in this study, based on known experimental data, the dynamic interaction of VD3 with the monomeric or dimeric forms of βlg was investigated through a protocol combining blind docking and 2 microsecond molecular dynamics simulations coupled with binding free energy and per-residue binding free energy decomposition analyses using the Molecular Mechanics Generalized Born Surface Area approach. Binding free energy calculations allowed us to estimate the energetic differences of coupling VD3 at the calyx and the dimeric interface for the monomeric or dimeric state, revealing that the dimeric structure is required to form a stable complex with VD3 at the dimeric interface. This also has an important impact on the dimerization process, whereas although the monomeric state also forms a stable complex with VD3 at the dimeric interface, the incorporation of the entropy component contributed to producing a marginally favorable binding free energy. Finally, the per-residue decomposition analysis provided energetic information about the most relevant residues in stabilizing the different systems. PMID:26375627

  7. Improving the dynamics of northern vegetation in the ORCHIDEE ecosystem model

    NASA Astrophysics Data System (ADS)

    Zhu, D.; Peng, S. S.; Ciais, P.; Viovy, N.; Druel, A.; Kageyama, M.; Krinner, G.; Peylin, P.; Ottlé, C.; Piao, S. L.; Poulter, B.; Schepaschenko, D.; Shvidenko, A.

    2015-02-01

    Processes that describe the distribution of vegetation and ecosystem succession after disturbance are an important component of dynamic global vegetation models (DGVMs). The vegetation dynamics module (ORC-VD) within the process-based ecosystem model ORCHIDEE (Organizing Carbon and Hydrology in Dynamic Ecosystems) has not been updated and evaluated since many years and does not match the progress in modeling the rest of the physical and biogeochemical processes. Therefore, ORC-VD is known to produce unrealistic results. This study presents a new parameterization of ORC-VD for mid-to-high latitude regions in the Northern Hemisphere, including processes that influence the existence, mortality and competition between tree functional types. A new set of metrics is also proposed to quantify the performance of ORC-VD, using up to five different datasets of satellite land cover, forest biomass from remote sensing and inventories, a data-driven estimate of gross primary productivity (GPP) and two gridded datasets of soil organic carbon content. The scoring of ORC-VD derived from these metrics integrates uncertainties in the observational datasets. This multi-dataset evaluation framework is a generic method that could be applied to the evaluation of other DGVM models. The results of the original ORC-VD published in 2005 for mid-to-high latitudes and of the new parameterization are evaluated against the above-described datasets. Significant improvements were found in the modeling of the distribution of tree functional types north of 40° N. Three additional sensitivity runs were carried out to separate the impact of different processes or drivers on simulated vegetation distribution, including soil freezing which limits net primary production through soil moisture availability in the root zone, elevated CO2 concentration since 1850, and the return frequency of cold climate extremes causing tree mortality during the spin-up phase of the model.

  8. Tanshinol suppresses inflammatory factors in a rat model of vascular dementia and protects LPS-treated neurons via the MST1-FOXO3 signaling pathway.

    PubMed

    Yang, Yishu; Wang, Lili; Wu, Yan; Su, Dongmei; Wang, Ning; Wang, Jiedong; Shi, Cuige; Lv, Liping; Zhang, Shucheng

    2016-09-01

    Neuroinflammation plays an important role in vascular dementia(VD). Our previous work showed that mammalian Ste20-like kinase 1 (MST1) and the gene for a downstream transcription factor, FOXO3, play major roles in lipopolysaccharide (LPS)-induced apoptosis in hippocampal neurons. The neurotoxic effects of LPS are derived from its ability to cause an inflammatory response. We also previously showed that Tanshinol (TSL) provides neuro-protection in a rat model of VD. The present study further explores the effects of TSL on the neuroinflammatory aspects of VD and investigates whether TSL affects the MST1-FOXO3signaling pathway. VD was induced in rats using transient bilateral coronary artery occlusion. Interleukin(IL)-1β, IL-6, and tumor necrosis factor (TNF)-α levels were measured using enzyme-linked immunoabsorbent assay kits. Cell apoptosis was assessed by Hoechst 33342 staining. Protein and mRNA levels were evaluated by western blotting and quantitative polymerase chain reaction, respectively. TSL improved working memory and significantly inhibited plasma and hippocampal protein levels of IL-1β, IL-6, and TNF-α in a rat model of VD. LPS induced apoptosis in hippocampal neurons and increasedMST1 and p-FOXO3 protein expression, whereas MST1 siRNA transfection almost completely reversed LPS-induced neuronal apoptosis, indicating that LPS-induced cytotoxicity in hippocampal neurons is associated with MST1. TSL protected against LPS-induced cell apoptosis and suppressed IL-1β, IL-6, and TNF-α mRNA and protein expression as well as MST1 and p-FOXO3 protein expression in neurons. The present study provided novel mechanisms by which TSL exerts its neuroprotective activity and indicates that TSL may be a potential neuro-protective agent in VD. PMID:27317635

  9. Impact of caesarean section on mode of delivery, pregnancy-induced and pregnancy-associated disorders, and complications in the subsequent pregnancy in Germany

    PubMed Central

    Jacob, Louis; Taskan, Sevil; Macharey, George; Sechet, Ingeborg; Ziller, Volker; Kostev, Karel

    2016-01-01

    Objectives: To analyze the impact of caesarean section (CS) on mode of delivery, pregnancy-induced and pregnancy-associated disorders, as well as complications in the subsequent pregnancy within German gynecological practices. Methods: 1,801 women with CS and 1,801 matched women with vaginal delivery (VD) from the IMS Disease Analyzer database were included. The impact of previous CS on the mode of delivery and pregnancy-associated disorders as well as complications prior to or during birth in the subsequent pregnancy were analyzed. Cox regressions were used to determine the influence of CS with regard to these outcomes. Results: Medical abortion and single spontaneous delivery were significantly less frequent in women with a history of CS compared to VD (OR equal to 0.52 and 0.04 respectively), whereas CS after CS was the significantly more common mode of delivery (79.0% versus 9.3%, OR=36.47). Gestational hypertension without significant proteinuria, gestational hypertension with significant proteinuria, and polyhydramnios were more frequent in women with CS than in women with VD (OR equal to 6.80, 1.71, and 2.29). Hemorrhage and maternal care for known or suspected disproportion were more common in the CS group than in the VD group (OR equal to 1.34 and 3.75). Prolonged pregnancy, preterm labor, abnormalities arising from forces of labor, and perineal laceration during delivery were significantly less frequent in women with CS than in women with VD (OR between 0.32 and 0.75), whereas long labor was more common (OR=2.09). Conclusion: Women with CS were more likely to undergo further CS and to develop major pregnancy-associated diseases in the following pregnancy compared to women with VD. PMID:27346991

  10. The effects of vitamin D3 on lipogenesis in the liver and adipose tissue of pregnant rats.

    PubMed

    Kang, Eun-Jin; Lee, Jae-Eon; An, Sung-Min; Lee, Jae Ho; Kwon, Hyeog Soong; Kim, Byoung Chul; Kim, Seon Jong; Kim, Joo Man; Hwang, Dae Youn; Jung, Young-Jin; Yang, Seung Yun; Kim, Seung Chul; An, Beum-Soo

    2015-10-01

    Obesity is a worldwide individual and public health issue, and contributes to the development of numerous chronic diseases. In particular, maternal obesity has harmful effects on both the mother and child during and after pregnancy. The digestion and metabolism of food are controlled by endocrine factors, including insulin, glucagon and estrogen. These hormonal factors are differentially regulated during pregnancy due to the specialized hormonal environment during this period. In the present study, we examined the effects of 1,25-dihydroxyvitamin D3 (VD3), an active hormonal form of nutritional vitamin D3, on lipid metabolism in pregnant rats. The body weight of rats treated with VD3 was significantly reduced compared to that of the rats in the control group. In addition, histological analysis demonstrated that the amount of fat stored in adipocytes was reduced by treatment with VD3. To determine the role of VD3 in lipid metabolism, the expression levels of lipid metabolism‑associated genes were measured in the rat adipose tissue and liver. VD3 negatively regulated the expression of various lipogenic genes, including fatty acid synthase (FAS), stearoyl-CoA desaturase 1 (SCD1) and acetyl-CoA carboxylase 1 (ACC1), in both the adipose tissue and liver. However, the regulators of lipogenic enzymes such as, sterol regulatory element-binding protein-1c (SREBP-1c), peroxisome proliferator-activated receptor-γ (PPAR-γ) and insulin-induced gene 2 (INSIG2) were differentially regulated by VD3 in a tissue‑specific manner. On the whole, these findings suggest that VD3 regulates lipid metabolism and deposition in the liver and adipose tissue, and thereby reduces fat in pregnant animals, as well as body weight. Our results suggest that the alteration of lipogenesis through the administration of VD3 may help to reduce excessive weight gain during pregnancy and prevent obesity‑related pregnancy complications such as pre-eclampsia, gestational diabetes

  11. Vas deferens invasion: A neglected issue in the sampling of radical prostatectomy materials.

    PubMed

    Yigit, Nuri; Karslioglu, Yildirim; Kurt, Bulent

    2014-07-01

    A radical prostatectomy affects the prostate, bilateral seminal vesicles (SV), and the distal parts of the bilateral vasa deferentia (VD). SV invasion (SVI) is associated with an increased risk of lymph node metastasis and recurrence. However, the significance of VD invasion (VDI), either with or without the involvement of their surgical margins, has not been fully appreciated. We think VDI might have an independent prognostic significance, as does SVI, and should be incorporated into the pathology guidelines and the staging systems of prostatic adenocarcinoma. Our case illustrates this. PMID:25210563

  12. Channeling of electron transport to improve collection efficiency in mesoporous titanium dioxide dye sensitized solar cell stacks

    NASA Astrophysics Data System (ADS)

    Fakharuddin, Azhar; Ahmed, Irfan; Khalidin, Zulkeflee; Yusoff, Mashitah M.; Jose, Rajan

    2014-02-01

    Dye-sensitized solar cell (DSC) modules are generally made by interconnecting large photoelectrode strips with optimized thickness (˜14 μm) and show lower current density (JSC) compared with their single cells. We found out that the key to achieving higher JSC in large area devices is optimized photoelectrode volume (VD), viz., thickness and area which facilitate the electron channeling towards working electrode. By imposing constraints on electronic path in a DSC stack, we achieved >50% increased JSC and ˜60% increment in photoelectric conversion efficiency in photoelectrodes of similar VD (˜3.36 × 10-4 cm3) without using any metallic grid or a special interconnections.

  13. Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles.

    PubMed

    Martin-Gondre, L; Juaristi, J I; Blanco-Rey, M; Díez Muiño, R; Alducin, M

    2015-02-21

    Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N2 on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys. Rev. B 59, 7413 (1999)] exchange-correlation functionals were unable to fully describe the dependence of the initial sticking coefficient on the molecular beam incidence conditions as found in experiments. N2 dissociation on W(110) was shown to be very sensitive not only to short molecule-surface distances but also to large distances where the vdW interaction, not included in semilocal-DFT, should dominate. In this work, we perform a systematic study on the dissociative adsorption using a selection of existing non-local functionals that include the vdW interaction (vdW-functionals). Clearly, the inclusion of the non-local correlation term contributes in all cases to correct the unrealistic energy barriers that were identified in the RPBE at large molecule-surface distances. Among the tested vdW-functionals, the original vdW-DF by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and the ulterior vdW-DF2 give also an adequate description of the N2 adsorption energy and energy barrier at the transition state, i.e., of the properties that are commonly used to verify the quality of any exchange-correlation functional. However, the results of our AIMD calculations, which are performed at different incidence conditions and hence extensively probe the multi-configurational potential energy surface of the system, do not seem as satisfactory as the preliminary static analysis suggested. When comparing the obtained dissociation probabilities with existing experimental data, none of the used vdW-functionals seems to provide altogether an adequate description of the N2/W(110) interaction at short and large distances

  14. Theoretical studies of "stabilizing" behavior about carbon nanotubes under the electrostatic force.

    PubMed

    Zhao, Hong-Wei; Hu, Li-Chun; Chang, Chun-Rui

    2013-04-01

    We study the dispersion and stability of carbon nanotube (CNT) suspensions under the electrostatic interactions. The potential energies of van der Waals (vdW) attractions between the CNT themselves are obtained on the continuum Lennard-Jones (LJ) model. The potential energies of electrostatic repulsions are based upon the Yukawa-segment model. We explore the overall interactions mediated by the vdW force and the electrostatic force between two identical, parallel CNTs. Consequently, we preliminarily confirm the accuracy and reliability of the electrostatic model. PMID:23763212

  15. Impact of van der Waals Interactions on Single Asperity Friction

    NASA Astrophysics Data System (ADS)

    Lessel, Matthias; Loskill, Peter; Hausen, Florian; Gosvami, Nitya Nand; Bennewitz, Roland; Jacobs, Karin

    2013-07-01

    Single asperity measurements on Si wafers with variable SiO2 layer thickness, yet identical roughness, revealed the influence of van der Waals (vdW) interactions on friction: on thin (1 nm) SiO2 layers, higher friction and jump-off forces were observed as compared to thick (150 nm) SiO2 layers. The vdW interactions were additionally controlled by a set of silanized Si wafers, exhibiting the same trend. The experimental results demonstrate the influence of the subsurface material and are quantitatively described by combining calculations of interactions of the involved materials and the Derjaguin-Müller-Toporov model.

  16. Impact of van der Waals interactions on single asperity friction.

    PubMed

    Lessel, Matthias; Loskill, Peter; Hausen, Florian; Gosvami, Nitya Nand; Bennewitz, Roland; Jacobs, Karin

    2013-07-19

    Single asperity measurements on Si wafers with variable SiO(2) layer thickness, yet identical roughness, revealed the influence of van der Waals (vdW) interactions on friction: on thin (1 nm) SiO(2) layers, higher friction and jump-off forces were observed as compared to thick (150 nm) SiO(2) layers. The vdW interactions were additionally controlled by a set of silanized Si wafers, exhibiting the same trend. The experimental results demonstrate the influence of the subsurface material and are quantitatively described by combining calculations of interactions of the involved materials and the Derjaguin-Müller-Toporov model. PMID:23909336

  17. Influence of the van der Waals interaction in the dissociation dynamics of N{sub 2} on W(110) from first principles

    SciTech Connect

    Martin-Gondre, L.; Juaristi, J. I.; Blanco-Rey, M.; Díez Muiño, R.; Alducin, M.

    2015-02-21

    Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N{sub 2} on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys. Rev. B 59, 7413 (1999)] exchange-correlation functionals were unable to fully describe the dependence of the initial sticking coefficient on the molecular beam incidence conditions as found in experiments. N{sub 2} dissociation on W(110) was shown to be very sensitive not only to short molecule-surface distances but also to large distances where the vdW interaction, not included in semilocal-DFT, should dominate. In this work, we perform a systematic study on the dissociative adsorption using a selection of existing non-local functionals that include the vdW interaction (vdW-functionals). Clearly, the inclusion of the non-local correlation term contributes in all cases to correct the unrealistic energy barriers that were identified in the RPBE at large molecule-surface distances. Among the tested vdW-functionals, the original vdW-DF by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and the ulterior vdW-DF2 give also an adequate description of the N{sub 2} adsorption energy and energy barrier at the transition state, i.e., of the properties that are commonly used to verify the quality of any exchange-correlation functional. However, the results of our AIMD calculations, which are performed at different incidence conditions and hence extensively probe the multi-configurational potential energy surface of the system, do not seem as satisfactory as the preliminary static analysis suggested. When comparing the obtained dissociation probabilities with existing experimental data, none of the used vdW-functionals seems to provide altogether an adequate description of the N{sub 2}/W(110) interaction at

  18. Effect of Vitamin D3 Supplementation on Inflammatory Markers and Glycemic Measures among Overweight or Obese Adults: A Systematic Review of Randomized Controlled Trials

    PubMed Central

    Zuk, Aleksandra; Fitzpatrick, Tiffany; Rosella, Laura C.

    2016-01-01

    Background Obesity induced low-grade chronic inflammation disrupts proper immune and metabolic function. Vitamin D deficiency increases inflammation, which is associated with cardiometabolic risk. This systematic review examines the association between oral vitamin D (VD) supplementation and circulating inflammatory biomarkers and glycemic outcomes from randomized controlled trials (RCTs) of overweight and/or obese adults. Methods MEDLINE OVID, EMBASE and the Cochrane Central Register of Controlled Trials were searched according to a predefined protocol. Eligible RCTs included adults randomized to receive either oral VD or placebo. Two reviewers independently assessed RCTs for inclusion. Bias was assessed using the Cochrane Collaboration risk of bias tool. Mean differences were calculated comparing end-of-study sample means between the independent VD and placebo groups. Results Eleven unique RCTs met inclusion criteria from a total of 3,383 identified citations, including 79 screened articles and 14 full text data extractions. Inflammatory and glycemic measures were reported in 7 and 10 RCTs, respectively. Most trial findings were non-significant with considerable heterogeneity in design, participants and outcomes. All but one trial was rated as either high or unclear risk of bias. Two RCTs reported significant changes in inflammatory biomarkers; however, the mean difference between groups was not statistically significant: C-reactive protein 0.19 mg/L (p = 0.88); Tumor Necrosis Factor -0.54 pg/ml (p = 0.20). Two other trials found significant mean differences in fasting plasma glucose -0.32 mmol/L (p = 0.03), Hemoglobin A1c -0.13% (p = 0.04), and Homeostatic Model Assessment -0.86 (p = 0.02) following VD supplementation. Conclusions Overall, there is no clear established benefit of VD supplementation on inflammatory biomarkers among overweight/obese adults. Baseline serum VD possibly influences the effect of VD repletion on inflammatory markers. Risk of bias was

  19. The nature of the interlayer interaction in bulk and few-layer phosphorus

    DOE PAGESBeta

    Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; Guan, J.; Tomanek, David

    2015-11-02

    Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

  20. Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles

    NASA Astrophysics Data System (ADS)

    Martin-Gondre, L.; Juaristi, J. I.; Blanco-Rey, M.; Díez Muiño, R.; Alducin, M.

    2015-02-01

    Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N2 on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys. Rev. B 59, 7413 (1999)] exchange-correlation functionals were unable to fully describe the dependence of the initial sticking coefficient on the molecular beam incidence conditions as found in experiments. N2 dissociation on W(110) was shown to be very sensitive not only to short molecule-surface distances but also to large distances where the vdW interaction, not included in semilocal-DFT, should dominate. In this work, we perform a systematic study on the dissociative adsorption using a selection of existing non-local functionals that include the vdW interaction (vdW-functionals). Clearly, the inclusion of the non-local correlation term contributes in all cases to correct the unrealistic energy barriers that were identified in the RPBE at large molecule-surface distances. Among the tested vdW-functionals, the original vdW-DF by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and the ulterior vdW-DF2 give also an adequate description of the N2 adsorption energy and energy barrier at the transition state, i.e., of the properties that are commonly used to verify the quality of any exchange-correlation functional. However, the results of our AIMD calculations, which are performed at different incidence conditions and hence extensively probe the multi-configurational potential energy surface of the system, do not seem as satisfactory as the preliminary static analysis suggested. When comparing the obtained dissociation probabilities with existing experimental data, none of the used vdW-functionals seems to provide altogether an adequate description of the N2/W(110) interaction at short and large distances.

  1. Dynamic responses and mitigation of limit cycle oscillations in Van der Pol-Duffing oscillator with nonlinear energy sink

    NASA Astrophysics Data System (ADS)

    Domany, E.; Gendelman, O. V.

    2013-10-01

    The paper considers dynamics of Van der Pol-Duffing (VdPD) oscillator with attached nonlinear energy sink. Due to a cubic nonlinearity of the VdPD oscillator, a frequency of oscillations near the unstable origin strongly differs from the frequency of limit cycle oscillations (LCO). The paper demonstrates that, despite the strong nonlinearity of the model system, one can efficiently describe the dynamics with a combination of averaging and multiple scales methods. Global structure of possible response regimes is revealed. It is also demonstrated that the nonlinear energy sink can efficiently control and mitigate the undesired LCOs in this system.

  2. Continuum modeling of breathing-like modes of spherical carbon onions

    NASA Astrophysics Data System (ADS)

    Ghavanloo, Esmaeal; Ahmad Fazelzadeh, S.

    2015-08-01

    In this letter, an analytical formulation is developed for predicting the breathing-like modes of spherical carbon onions consisting of an arbitrary number of layers. The spherical layers of the carbon onions are concentrically nested, and are coupled through van der Waals (vdW) forces between two adjacent layers. Lennard-Jones potential and continuum models are utilized to estimate the vdW interaction coefficients and the breathing-like modes of the carbon onions. The formulation is justified by a good agreement between the results given by the present model and available experimental and numerical data. Finally, numerical results are obtained for various carbon onions.

  3. Strong Room-temperature Negative Transconductance In An Axial Si/Ge Hetero-nanowire Tunneling Field-effect Transistor

    SciTech Connect

    Zhang, Peng; Le, Son T.; Hou, Xiaoxiao; Zaslavsky, A.; Perea, Daniel E.; Dayeh, Shadi A.; Picraux, Samuel T.

    2014-08-11

    We report on room-temperature negative transconductance (NTC) in axial Si/Ge hetero-nanowire tunneling field-effect transistors (TFETs). The NTC produces a current peak-to-valley ratio > 45, a high value for a Si-based device. We characterize the NTC characteristics over a range of gate VG and drain VD voltages, finding that NTC persists down to VD = –50 mV. The physical mechanism responsible for the NTC is the VG-induced depletion in the p-Ge section that eventually reduces the maximum electric field that triggers the tunneling ID, as confirmed via three-dimensional TCAD simulations.

  4. Interactions between surface discharges induced by volume discharges in a dielectric barrier discharge system

    SciTech Connect

    Gao, Yenan; Dong, Lifang Zhao, Longhu; Wang, Yongjie; Pan, Yuyang; Li, Ben

    2014-10-15

    The interaction between micro-discharges involved in surface discharges (SDs) is studied in dielectric barrier discharge system. Instantaneous images taken by high speed cameras show that the SDs are induced by volume discharges (VDs). They cannot cross the midperpendicular of two neighbouring volume charges at low voltage while they stretch along it at high voltage, indicating that there is interaction between SDs. The differences of plasma parameters between SD and VD are studied by optical emission spectroscopy. The simulation of the electric fields of the wall charges accumulated by VD further confirms the existence of the interaction.

  5. Electron transport calculations with Wannier functions in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Dong, Wushi; Lopez-Bezanilla, Alejandro; Littlewood, Peter; Andreas Roelofs'group at Argonne National Lab Collaboration

    The vertical stacking of 2D materials forming van der Waals heterostructures (vdWHs) exhibits a wide range of interesting properties. A combined approach based on the Green's function formalism and a mean-field description of the electronic structure is used to calculate vertical electron transport in vdWHs. Tight-binding parameters obtained from Maximally Localized Wannier Functions enable us to model quantum electron transport at low computational costs. Our analysis of electron transport efficiencies provides the foundation and motivation for experimental works.

  6. Constraints on the Interstellar Dust Flux Based on Stardust at Home Search Results

    NASA Technical Reports Server (NTRS)

    Zolensky, Michael E.; Westphal, J.; Allen, C.; Anderson, D.; Bajt, S.; Bechtel, H. A.; Borg, J.; Brenker, F.; Bridges, J.; Brownlee, D. E.; Burchell, M.

    2011-01-01

    Recent advances in active particle selection in the Heidelberg Van de r Graaf (VdG) dust accelerator have led to high-fidelity, low-backgro und calibrations of track sizes in aerogel as a function of particle size and velocity in the difficult regime above 10 km sec..1 and sub micron sizes. To the extent that the VdG shots are analogs for inters tellar dust (ISD) impacts, these new measurements enable us to place preliminary constraints on the ISD flux based on Stardust@home data.

  7. Analysis and suppression of drain current drift in graphene FETs

    NASA Astrophysics Data System (ADS)

    Park, Jun-Mo; Lee, Dongho; Shim, Jeoyoung; Jeon, Taehan; Eom, Kunsun; Park, Byung-Gook; Lee, Jong-Ho

    2015-10-01

    The cause of drain current (ID) drift in graphene field-effect transistors is analyzed and a method to suppress the drift is proposed. By analyzing ID-time characteristics, a condition of reasonable gate, drain and source biases (VG, VD, and VS) is proposed to suppress ID drift. Based on this result, we find a condition for VG during off-time (Vbase), VD, and VS in pulsed I-V measurement to obtain the intrinsic ID-VG curves, and analyze the effect of Vbase on the Dirac point shift. Through an analysis of ID-time characteristics depending on VG, ID drift according to the range of VG is explained.

  8. KEY COMPARISON: Update of the comparison BIPM.RI(II)-K1.Co-56 of activity measurements of the radionuclide 56Co to include the result of the CMI-IIR

    NASA Astrophysics Data System (ADS)

    Michotte, C.; Courte, S.; Ratel, G.; Sochorová, J.

    2010-01-01

    In 2006, the Ceský Metrologický Institut/Czech Metrological Institute - Inspectorate for Ionizing Radiation (CMI-IIR) submitted an ampoule of known activity of 56Co to the International Reference System (SIR) for activity comparison at the Bureau International des Poids et Mesures. The activity was about 6.7 MBq. The degrees of equivalence between each of the four national metrology institute results now measured in the SIR and the re-evaluated key comparison reference value (KCRV) have been calculated and the results are given in the form of a matrix. A graphical presentation is also given. The comparison identifier is BIPM.RI(II)-K1.Co-56. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCRI Section II, according to the provisions of the CIPM Mutual Recognition Arrangement (MRA).

  9. 26 CFR 1.401(a)(4)-9 - Plan aggregation and restructuring.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... plan must satisfy the minimum aggregate allocation gateway of paragraph (b)(2)(v)(D) of this section... the employee. (D) Minimum aggregate allocation gateway—(1) General rule. A DB/DC plan satisfies the minimum aggregate allocation gateway if each NHCE has an aggregate normal allocation rate that is at...

  10. 26 CFR 1.401(a)(4)-9 - Plan aggregation and restructuring.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... plan must satisfy the minimum aggregate allocation gateway of paragraph (b)(2)(v)(D) of this section... the employee. (D) Minimum aggregate allocation gateway—(1) General rule. A DB/DC plan satisfies the minimum aggregate allocation gateway if each NHCE has an aggregate normal allocation rate that is at...

  11. 26 CFR 1.401(a)(4)-9 - Plan aggregation and restructuring.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... plan must satisfy the minimum aggregate allocation gateway of paragraph (b)(2)(v)(D) of this section... the employee. (D) Minimum aggregate allocation gateway—(1) General rule. A DB/DC plan satisfies the minimum aggregate allocation gateway if each NHCE has an aggregate normal allocation rate that is at...

  12. 26 CFR 1.401(a)(4)-9 - Plan aggregation and restructuring.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... plan must satisfy the minimum aggregate allocation gateway of paragraph (b)(2)(v)(D) of this section... the employee. (D) Minimum aggregate allocation gateway—(1) General rule. A DB/DC plan satisfies the minimum aggregate allocation gateway if each NHCE has an aggregate normal allocation rate that is at...

  13. Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study.

    PubMed

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2016-08-01

    We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and two phases of ice are studied as benchmark cases. The hydrogen-bond energy depends on the balance between Fock exchange and vdW interactions. Moreover, the energetic competition between extended and compact structural motifs is found to be well described by theory provided vdW interactions are accounted for. Applied to the hydrogen-bond network of liquid water, the dispersion interactions favor more compact structural motifs, bring the density closer to the experimental value, and improve the agreement with experimental observables such as radial distribution functions. The description of the self-diffusion coefficient is also found to improve upon the combined consideration of Fock exchange and vdW interactions. The band gap and the band edges are found to agree with experiment within 0.1 eV. PMID:27404717

  14. SCAN+rVV10: A promising van der Waals density functional

    NASA Astrophysics Data System (ADS)

    Peng, Haowei; Yang, Zeng-Hui; Sun, Jianwei; Perdew, John

    The newly developed ``strongly constrained and appropriately normed'' (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical bonding, but also for the intermediate-range van der Waals (vdW) interaction. However, the long-range vdW interaction is still missing. To remedy this, we propose here pairing SCAN with the non-local correlation part from the rVV10 vdW density functional, with only two empirical parameters. The resulting SCAN+rVV10 yields excellent geometric and energetic results not only for molecular systems, but also for solids and layered-structure materials, as well as the adsorption of benzene on coinage metal surfaces. Especially, SCAN+rVV10 outperforms all current methods with comparable computational efficiencies, accurately reproducing the three most fundamental parameters--the inter-layer binding energies, inter-, and intra-layer lattice constants--for 28 layered-structure materials. Hence, we have achieved with SCAN+rVV10 a promising vdW density functional for general geometries, with minimal empiricism. This work was supported as part of the Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #.DE-SC0012575.

  15. Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films.

    PubMed

    Guo, Yanhua; Wang, Zhengfei; Zhang, Lizhi; Shen, Xiaodong; Liu, Feng

    2016-06-01

    We have performed a systematic density functional study of surface energy of MoS2 films as a function of thickness from one to twelve layers with the consideration of van der Waals (vdW) interactions using the vdW-DF and DFT-D2 methods. Both vdW schemes show that the surface energy will increase with the increase of the number of atomic layers and converge to a constant value at about six layers. Based on the calculated surface energies, we further analyze the surface contact angle of water droplets on the MoS2 film surface using Young's equation as a function of thickness in comparison with experiments, from which the water-MoS2 interfacial energy is derived to be independent of MoS2 thickness. Our calculations indicate that the vdW interactions between the MoS2 layers play an important role in determining surface energy, and results in the thickness dependence of the contact angle of water droplets on the MoS2 film surface. Our results explain well the recent wetting experiment [Nano Lett., 2014, 14(8), 4314], and will be useful for future studies of physical and chemical properties of ultrathin MoS2 films. PMID:27173479

  16. 1-FFT amino acids involved in high DP inulin accumulation in Viguiera discolor

    PubMed Central

    De Sadeleer, Emerik; Vergauwen, Rudy; Struyf, Tom; Le Roy, Katrien; Van den Ende, Wim

    2015-01-01

    Fructans are important vacuolar reserve carbohydrates with drought, cold, ROS and general abiotic stress mediating properties. They occur in 15% of all flowering plants and are believed to display health benefits as a prebiotic and dietary fiber. Fructans are synthesized by specific fructosyltransferases and classified based on the linkage type between fructosyl units. Inulins, one of these fructan types with β(2-1) linkages, are elongated by fructan:fructan 1-fructosyltransferases (1-FFT) using a fructosyl unit from a donor inulin to elongate the acceptor inulin molecule. The sequence identity of the 1-FFT of Viguiera discolor (Vd) and Helianthus tuberosus (Ht) is 91% although these enzymes produce distinct fructans. The Vd 1-FFT produces high degree of polymerization (DP) inulins by preferring the elongation of long chain inulins, in contrast to the Ht 1-FFT which prefers small molecules (DP3 or 4) as acceptor. Since higher DP inulins have interesting properties for industrial, food and medical applications, we report here on the influence of two amino acids on the high DP inulin production capacity of the Vd 1-FFT. Introducing the M19F and H308T mutations in the active site of the Vd 1-FFT greatly reduces its capacity to produce high DP inulin molecules. Both amino acids can be considered important to this capacity, although the double mutation had a much higher impact than the single mutations. PMID:26322058

  17. RADIAL VELOCITIES FROM VLT-KMOS SPECTRA OF GIANT STARS IN THE GLOBULAR CLUSTER NGC 6388

    SciTech Connect

    Lapenna, E.; Mucciarelli, A.; Lanzoni, B.; Ferraro, F. R.; Dalessandro, E.; Valenti, E.; Cirasuolo, M.

    2015-01-01

    We present new radial velocity measurements for 82 stars, members of the Galactic globular cluster (GC) NGC 6388, obtained from ESO-VLT K-band Multi Object Spectrograph (KMOS) spectra acquired during the instrument Science Verification. The accuracy of the wavelength calibration is discussed and a number of tests of the KMOS response are presented. The cluster systemic velocity obtained (81.3 ± 1.5 km s{sup –1}) is in very good agreement with previous determinations. While a hint of ordered rotation is found between 9'' and 20'' from the cluster center, where the distribution of radial velocities is clearly bimodal, more data are needed before drawing any firm conclusions. The acquired sample of radial velocities has also been used to determine the cluster velocity dispersion (VD) profile between ∼9'' and 70'', supplementing previous measurements at r < 2'' and r > 60'' obtained with ESO-SINFONI and ESO-FLAMES spectroscopy, respectively. The new portion of the VD profile nicely matches the previous ones, better defining the knee of the distribution. The present work clearly shows the effectiveness of a deployable integral field unit in measuring the radial velocities of individual stars for determining the VD profile of Galactic GCs. It represents the pilot project for an ongoing large program with KMOS and FLAMES at the ESO-VLT, aimed at determining the next generation of VD and rotation profiles for a representative sample of GCs.

  18. Improving photoprotection attitudes in the tropics: sunburn vs vitamin D.

    PubMed

    Silva, Abel A

    2014-01-01

    The ultraviolet radiation of type B (the UVB) stimulates both the production of vitamin D (VD) and the incorporation of erythema dose (ED). The UVA also contributes to ED. The turning point between the benefit of producing VD and the harm of incorporating ED cannot be determined easily. However, the casual behavior regarding the exposure to the Sun can be changed in order to improve the protoprotection attitudes and create a trend towards benefit. In the case, people living in the low latitudes should exposure themselves to the Sun for a determined time interval within the noon time and avoid the Sun in other periods. This would produce an adequate amount of VD through the VD dose (207-214 J m(-2)) against minimum ED (≈105 J m(-2)) for skin type II. For it, unprotected forearms and hands must be exposed to the noon Sun (cloudless) for 11 min (winter) and 5 min (summer). The exposure at other times different from noon can represent increases of up to 24% in ED and up to 12 times in the time interval to be in the Sun in relation to the minimum amounts of both ED and time interval at noon. PMID:25244346

  19. Self-consistent treatment of the sheath boundary conditions by introducing anisotropic ion temperatures and virtual divertor model

    NASA Astrophysics Data System (ADS)

    Togo, Satoshi; Takizuka, Tomonori; Nakamura, Makoto; Hoshino, Kazuo; Ibano, Kenzo; Lang, Tee Long; Ogawa, Yuichi

    2016-04-01

    One-dimensional SOL-divertor plasma fluid simulation code which considers anisotropy of ion temperature has been developed so as to deal with sheath theory self-consistently. In our fluid modeling, explicit use of boundary condition for Mach number M at divertor plate, e.g., M = 1, becomes unnecessary. In order to deal with the Bohm condition and the sheath heat transmission factors at divertor plate self-consistently, we introduced a virtual divertor (VD) model which sets an artificial region beyond divertor plates and artificial sinks for particle, momentum and energy there to model the effects of the sheath region in front of the divertor plate. Validity of our fluid model with VD model is confirmed by showing that simulation results agree well with those from a kinetic code regarding the Bohm condition, ion temperature anisotropy and supersonic flow. We also show that the strength of artificial sinks in VD region does not affect profiles in plasma region at least in the steady state and that sheath heat transmission factors can be adjusted to theoretical values by VD model. Validity of viscous flux is also investigated.

  20. Molecular self-assembly on two-dimensional atomic crystals: insights from molecular dynamics simulations.

    PubMed

    Zhao, Yinghe; Wu, Qisheng; Chen, Qian; Wang, Jinlan

    2015-11-19

    van der Waals (vdW) epitaxy of ultrathin organic films on two-dimensional (2D) atomic crystals has become a sovereign area because of their unique advantages in organic electronic devices. However, the dynamic mechanism of the self-assembly remains elusive. Here, we visualize the nanoscale self-assembly of organic molecules on graphene and boron nitride monolayer from a disordered state to a 2D lattice via molecular dynamics simulation for the first time. It is revealed that the assembly toward 2D ordered structures is essentially the minimization of the molecule-molecule interaction, that is, the vdW interaction in nonpolar systems and the vdW and Coulomb interactions in polar systems that are the decisive factors for the formation of the 2D ordering. The role of the substrate is mainly governing the array orientation of the adsorbates. The mechanisms unveiled here are generally applicable to a broad class of organic thin films via vdW epitaxy. PMID:26523464

  1. Conserved molecular mechanisms underlying the effects of small molecule xenobiotic chemotherapeutics on cells

    PubMed Central

    SARIN, HEMANT

    2016-01-01

    For proper determination of the apoptotic potential of chemoxenobiotics in synergism, it is important to understand the modes, levels and character of interactions of chemoxenobiotics with cells in the context of predicted conserved biophysical properties. Chemoxenobiotic structures are studied with respect to atom distribution over molecular space, the predicted overall octanol-to-water partition coefficient (Log OWPC; unitless) and molecular size viz a viz van der Waals diameter (vdWD). The Log OWPC-to-vdWD (nm−1) parameter is determined, and where applicable, hydrophilic interacting moiety/core-to-vdWD (nm−1) and lipophilic incorporating hydrophobic moiety/core-to-vdWD (nm−1) parameters of their part-structures are determined. The cellular and sub-cellular level interactions of the spectrum of xenobiotic chemotherapies have been characterized, for which a classification system has been developed based on predicted conserved biophysical properties with respect to the mode of chemotherapeutic effect. The findings of this study are applicable towards improving the effectiveness of existing combination chemotherapy regimens and the predictive accuracy of personalized cancer treatment algorithms as well as towards the selection of appropriate novel xenobiotics with the potential to be potent chemotherapeutics for dendrimer nanoparticle-based effective transvascular delivery. PMID:26998284

  2. Development of a Course in Venereal Disease Education for Pharmacy Students

    ERIC Educational Resources Information Center

    Schneider, Warren J.; Wanat, Edward R., II

    1977-01-01

    The VD education course at the University of the Pacific has proven valuable in preparing pharmacy students for their role as community health educators. A valuable feature is the requirement that students make several presentations to peer groups in the surrounding community. (Author/LBH)

  3. Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials.

    PubMed

    Kim, Chan Kyung; Lee, Kyung A; Hyun, Kwan Hoon; Park, Heung Jin; Kwack, In Young; Kim, Chang Kon; Lee, Hai Whang; Lee, Bon-Su

    2004-12-01

    The generalized interaction properties function (GIPF) methodology developed by Politzer and coworkers, which calculated molecular surface electrostatic potential (MSESP) on a density envelope surface, was modified by calculating the MSESP on a much simpler van der Waals (vdW) surface of a molecule. In this work, vdW molecular surfaces were obtained from the fully optimized structures confirmed by frequency calculations at B3LYP/6-31G(d) level of theory. Multiple linear regressions for normal boiling point, heats of vaporization, heats of sublimation, heats of fusion, liquid density, and solid density were performed using GIPF variables from vdW model surface. Results from our model are compared with those from Politzer and coworkers. The surface-dependent beta (and gamma) values are dependent on the surface models but the surface-independent alpha and regression coefficients (r) are constant when vdW surface and density surface with 0.001 a.u. contour value are compared. This interesting phenomenon is explained by linear dependencies of GIPF variables. PMID:15484184

  4. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

    PubMed Central

    Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

    2016-01-01

    As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices. PMID:27553787

  5. Multichannel Compression: Effects of Reduced Spectral Contrast on Vowel Identification

    ERIC Educational Resources Information Center

    Bor, Stephanie; Souza, Pamela; Wright, Richard

    2008-01-01

    Purpose: To clarify if large numbers of wide dynamic range compression channels provide advantages for vowel identification and to measure its acoustic effects. Methods: Eight vowels produced by 12 talkers in the /hVd/ context were compressed using 1, 2, 4, 8, and 16 channels. Formant contrast indices (mean formant peak minus mean formant trough;…

  6. 75 FR 55711 - Federal Implementation Plans To Reduce Interstate Transport of Fine Particulate Matter and Ozone...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-09-14

    ...) continues to be October 1, 2010, the same date set forth in the proposed Transport Rule (75 FR 45210, August... FR 45075, August 2, 2010) on the proposed Transport Rule for additional information on the comment... errors in two sentences in the preamble. In the portion of the preamble (i.e., section V.D.4.a (75...

  7. Analysis of the quasi-saturation region of high voltage VDMOS devices

    NASA Astrophysics Data System (ADS)

    Rebollo, J.; Figueras, E.; Millán, J.; Lora-Tamayo, E.; Serra-Mestres, F.

    1987-02-01

    The effect of the epitaxial layer on the quasi-saturation region of the ID( VD) characteristic of a high voltage n-channel VDMOS structure is analysed. The proposed model takes into account the cylindrical shape of the P-well/N --epilayer junction and the pinching effect of the current between neighbouring cells.

  8. Transposable elements in phytopathogenic Verticillium spp.: insights into genome evolution and inter- and intra-specific diversification

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Verticillium dahliae (Vd) and Verticillium albo-atrum (Va) are cosmopolitan soil fungi causing very disruptive vascular diseases on a wide range of crop plants. To date, no sexual stage has been identified in either microorganism suggesting that somatic mutation is a major force in generating geneti...

  9. Fluorinated graphene and hexagonal boron nitride as ALD seed layers for graphene-based van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Guo, Hongwei; Liu, Yunlong; Xu, Yang; Meng, Nan; Wang, Hongtao; Hasan, Tawfique; Wang, Xinran; Luo, Jikui; Yu, Bin

    2014-09-01

    Ultrathin dielectric materials prepared by atomic-layer-deposition (ALD) technology are commonly used in graphene electronics. Using the first-principles density functional theory calculations with van der Waals (vdW) interactions included, we demonstrate that single-side fluorinated graphene (SFG) and hexagonal boron nitride (h-BN) exhibit large physical adsorption energy and strong electrostatic interactions with H2O-based ALD precursors, indicating their potential as the ALD seed layer for dielectric growth on graphene. In graphene-SFG vdW heterostructures, graphene is n-doped after ALD precursor adsorption on the SFG surface caused by vertical intrinsic polarization of SFG. However, graphene-h-BN vdW heterostructures help preserving the intrinsic characteristics of the underlying graphene due to in-plane intrinsic polarization of h-BN. By choosing SFG or BN as the ALD seed layer on the basis of actual device design needs, the graphene vdW heterostructures may find applications in low-dimensional electronics.

  10. Fluorinated graphene and hexagonal boron nitride as ALD seed layers for graphene-based van der Waals heterostructures.

    PubMed

    Guo, Hongwei; Liu, Yunlong; Xu, Yang; Meng, Nan; Wang, Hongtao; Hasan, Tawfique; Wang, Xinran; Luo, Jikui; Yu, Bin

    2014-09-01

    Ultrathin dielectric materials prepared by atomic-layer-deposition (ALD) technology are commonly used in graphene electronics. Using the first-principles density functional theory calculations with van der Waals (vdW) interactions included, we demonstrate that single-side fluorinated graphene (SFG) and hexagonal boron nitride (h-BN) exhibit large physical adsorption energy and strong electrostatic interactions with H2O-based ALD precursors, indicating their potential as the ALD seed layer for dielectric growth on graphene. In graphene-SFG vdW heterostructures, graphene is n-doped after ALD precursor adsorption on the SFG surface caused by vertical intrinsic polarization of SFG. However, graphene-h-BN vdW heterostructures help preserving the intrinsic characteristics of the underlying graphene due to in-plane intrinsic polarization of h-BN. By choosing SFG or BN as the ALD seed layer on the basis of actual device design needs, the graphene vdW heterostructures may find applications in low-dimensional electronics. PMID:25116064

  11. Evaluation and improvements of two community models in simulating dry deposition velocities for peroxyacetyl nitrate (PAN) over a coniferous forest

    NASA Astrophysics Data System (ADS)

    Wu, Zhiyong; Wang, Xuemei; Turnipseed, Andrew A.; Chen, Fei; Zhang, Leiming; Guenther, Alex B.; Karl, Thomas; Huey, L. G.; Niyogi, Dev; Xia, Beicheng; Alapaty, Kiran

    2012-02-01

    Dry deposition velocities (Vd) for peroxyacetyl nitrate (PAN) calculated using two community dry deposition models with different treatments of both stomatal and nonstomatal uptakes were evaluated using measurements of PAN eddy covariance fluxes over a Loblolly pine forest in July 2003. The observed daytime maximum of Vd(PAN) was ˜1.0 cm s-1on average, while the estimates by the WRF-Chem dry deposition module (WDDM) and the Noah land surface model coupled with a photosynthesis-based Gas Exchange Model (Noah-GEM) were only 0.2 cm s-1 and 0.6 cm s-1, respectively. The observations also showed considerable PAN deposition at night with typical Vd values of 0.2-0.6 cm s-1, while the estimated values from both models were less than 0.1 cm s-1. Noah-GEM modeled more realistic stomatal resistance (Rs) than WDDM, as compared with observations of water vapor exchange fluxes. The poor performance of WDDM for stomatal uptake is mainly due to its lack of dependence on leaf area index. Thermal decomposition was found to be relatively unimportant for measured PAN fluxes as shown by the lack of a relationship between measured total surface conductance and temperature. Thus, a large part of the underprediction in Vd from both models should be caused by the underestimation of nonstomatal uptake, in particular, the cuticle uptake. Sensitivity tests on both stomatal and nonstomatal resistances terms were conducted and some recommendations were provided.

  12. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

    SciTech Connect

    Berland, Kristian; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Arter, Calvin A.; Thonhauser, T.; Cooper, Valentino R.; Lee, Kyuho; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 ; Lundqvist, Bengt I.; Schröder, Elsebeth; Hyldgaard, Per

    2014-05-14

    The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

  13. Specific identification of coconut tinangaja viroid for differential field diagnosis of viroids in coconut palm.

    PubMed

    Hodgson, R A; Wall, G C; Randles, J W

    1998-08-01

    ABSTRACT Tinangaja is a widespread lethal disease of putative viroid etiology affecting coconut palm on the island of Guam. Determination of its distribution and mode of spread requires a simple and reliable diagnostic procedure that is specific for the associated coconut tinangaja viroid (CTiVd). A method of extracting tissue followed by analytical agarose gel electrophoresis for CTiVd detection has been developed and used to identify the viroid in leaf samples of suspect symptomatic palms growing in the field. Two-dimensional polyacrylamide gel electrophoresis showed that the viroid band contained circular molecules that are typical for viroids. Confirmation of the identity of CTiVd and detection of low levels of viroid below the threshold of detection by agarose gel electrophoresis was achieved either by diagnostic oligonucleotide-probe (DOP) hybridization assay or by reverse-transcription polymerase chain reaction (RT-PCR) with the oligonucleotide probe as one of the two PCR primers. RT-PCR was not substantially more sensitive than DOP-hybridization assay. This procedure also was applicable to coconut cadang-cadang viroid (CCCVd), and oligonucleotide probes designed to be specific for either CTiVd or CCCVd distinguished between these two viroids in coconut leaf extracts. This strategy provides a rapid and specific indexing procedure for the two characterized viroids of coconut palm and will be applicable to further studies on the viroid-like sequences previously reported in tropical monocotyledons. PMID:18944882

  14. Anaerobic soil disinfestation disease control performance in strawberry as influenced by environmental variables

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Sustainability of the California strawberry industry is challenged by soil-borne diseases caused by Fusarium oxysporum (Fo), Macrophomina phaseolina (Mp) and Verticillium dahliae (Vd). Anaerobic soil disinfestation (ASD) has been studied as a non-fumigant measure for control of these diseases. This ...

  15. Prevalence and characterization of Chlamydia DNA in zoo animals in Japan.

    PubMed

    Kabeya, Hidenori; Sato, Shingo; Maruyama, Soichi

    2015-09-01

    Because many people visit zoos, prevention of zoonoses is important from the standpoint of public health. This study examined the prevalence of Chlamydia among zoo animals in Japan by PCR and characterized these bacteria by performing phylogenetic analyses of the sequences of the variable domain (VD) 2 and VD4 regions of the ompA gene, which encodes the Chlamydia major outer membrane protein. Fecal samples were collected from 1150 zoo animals in five zoos and examined for Chlamydia DNA. Chlamydia psittaci DNA was found in 3.9% of mammals, 7.2% of birds and 8.1% of reptiles. The prevalence of Chlamydia pneumoniae DNA was significantly higher in reptiles (5.8%) than in mammals (0.3%) and birds (0.3%). Phylogenetic analysis of the ompA VD2 region from 18 samples showed that nine were in three different clusters containing C. psittaci strains, six were in a cluster containing C. pneumoniae strains and three each formed a distinct branch. Furthermore, phylogenetic analysis of the ompA VD4 region showed that C. pneumoniae DNAs from reptiles were close to those from human patients. The C. pneumoniae DNAs from the European glass lizard, Emerald tree boa, and Panther chameleon were classified in clusters that were distinct from other strains, suggesting that these reptiles had each been infected with a specific C. pneumoniae genotype. This study showed that diverse Chlamydia strains have been prevalent among a variety of zoo animals. PMID:26215334

  16. Toward a Systematic Evaluation of Vowel Target Events across Speech Tasks

    ERIC Educational Resources Information Center

    Kuo, Christina

    2011-01-01

    The core objective of this study was to examine whether acoustic variability of vowel production in American English, across speaking tasks, is systematic. Ten male speakers who spoke a relatively homogeneous Wisconsin dialect produced eight monophthong vowels (in hVd and CVC contexts) in four speaking tasks, including clear-speech, citation form,…

  17. Test of a nonempirical density functional for short-range van der Waals interaction in rare-gas dimers

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin

    2005-03-01

    It is known that the nonempirical generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) provides a much more realistic description of the short-range part of the van der Waals (vdW) interaction than does the local spin density (LSD) approximation. In the present work, the ability of the higher-level nonempirical meta-GGA of Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)] to describe vdW interaction is tested self-consistently in rare-gas dimers with Z <=36. The one-parameter hybrid version (TPSSh) of the TPSS exchange-correlation functional is also included in this test. Calculations show that both TPSS and TPSSh functionals correctly yield vdW bonds in these dimers and significantly improve the prediction of bond lengths and binding energies over LSD. The rather close agreement of TPSS with PBE for these dimers confirms a principle of the TPSS construction: preservation of the PBE large-gradient behavior. Compared with the PBE GGA, TPSS and TPSSh yield a slightly weaker binding. The typically too-long bond lengths and too-small binding energies of TPSS meta-GGA suggest the need for some long-range vdW interaction correction which is discussed.

  18. Transition metals-graphene interaction: the role of the screened van der Waals energy

    NASA Astrophysics Data System (ADS)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2015-03-01

    The interaction of graphene with transition metals is of particular interest for practical applications, which include for instance the efficient production of high-quality graphene. The accurate theoretical description of transition metals-graphene interfaces, however, is a particularly challenging problem due to the complex interplay between van der Waals (vdW) and hybridization effects. Here we apply the DFT/vdW-WF2s method, which allows to augment semi-local Density Functional Theory through the introduction of screened vdW interactions. Notably, we find that a reliable modeling of the van der Waals interaction should account for complex metal screening effects, that are due to the combined contributions of the p- and s-like quasi-free electrons, and the more localized d-states. The resulting geometry and energetic properties are in good agreement with experimental data and sophisticates theoretical calculations. Moreover, the Maximally Localized Wannier Functions underlying the DFT/vdW-WF2s method allow for an intuitive understanding of the complex binding mechanism.

  19. 25-Hydroxyvitamin D3-Deficiency Enhances Oxidative Stress and Corticosteroid Resistance in Severe Asthma Exacerbation

    PubMed Central

    Yang, Xiaoqiong; Cheng, Yuanyuan; zhang, Yun; Wang, Xiaoyun; Wang, Xing; Xie, Tao; Li, Guoping; Liu, Zhigang; Zhong, Nanshan

    2014-01-01

    Oxidative stress plays a significant role in exacerbation of asthma. The role of vitamin D in oxidative stress and asthma exacerbation remains unclear. We aimed to determine the relationship between vitamin D status and oxidative stress in asthma exacerbation. Severe asthma exacerbation patients with 25-hydroxyvitamin D3-deficiency (V-D deficiency) or 25-hydroxyvitamin D-sufficiency (V-D sufficiency) were enrolled. Severe asthma exacerbation with V-D-deficiency showed lower forced expiratory volume in one second (FEV1) compared to that with V-D-sufficiency. V-D-deficiency intensified ROS release and DNA damage and increased TNF-α, OGG1 and NFκB expression and NFκB phosphorylation in severe asthma exacerbation. Supplemental vitamin D3 significantly increased the rates of FEV1 change and decreased ROS and DNA damage in V-D-deficiency. Vitamin D3 inhibited LPS-induced ROS and DNA damage and were associated with a decline in TNF-α and NFκB in epithelial cells. H2O2 reduces nuclear translocation of glucocorticoid receptors in airway epithelial cell lines. V-D pretreatment enhanced the dexamethasone-induced nuclear translocation of glucocorticoid receptors in airway epithelial cell lines and monocytes from 25-hydroxyvitamin D3-deficiency asthma patients. These findings indicate that V-D deficiency aggravates oxidative stress and DNA damage, suggesting a possible mechanism for corticosteroid resistance in severe asthma exacerbation. PMID:25380286

  20. VOLATILE ORGANO-METALLOIDS IN BIO-SOLID MATERIALS: ANALYSIS BY VACUUM DISTILLATION-GC/MS

    EPA Science Inventory

    An analytical method based on vacuum distillation-gas chromatography-mass spectrometry (VD-GC-MS)

    was developed for determining volatile organo-metalloid contaminants in bio-solid materials. Method

    performance was evaluated for dimethylselenide (DMSe), dimethyldisel...

  1. Ice phases under ambient and high pressure: Insights from density functional theory

    NASA Astrophysics Data System (ADS)

    Fang, Yuan; Xiao, Bing; Tao, Jianmin; Sun, Jianwei; Perdew, John P.

    2013-06-01

    Water is common and plays a crucial role in biological, chemical, and physical processes, but its crystalline or ice state has a complicated structure. In this work, we study the lattice mismatch challenge for ice nucleation on silver iodide, the sublimation energy for different ice phases, and the structural phase-transition pressures of ice, with various density functionals. Our calculations show that the recently developed meta-generalized gradient approximation made simple (MGGA_MS) yields a lattice mismatch (3%) of hexagonal ice (ice Ih) with β-AgI in good agreement with experiment (2%), significantly better than the Perdew-Burke-Ernzerhof (PBE) GGA mismatch (6%). MGGA_MS is a computationally efficient semilocal functional that incorporates intermediate-range van der Waals (vdW) interaction, which, overall, performs well for ice and may be expected to improve upon PBE for liquid water. While MGGA_MS predicts the most realistic volumes and volume changes in the phase transitions of ice Ih to trigonal ice (ice II) and tetragonal ice (ice VIII), a more accurate description of some other properties of the higher-pressure phases (ice II and ice VIII) is provided by some functionals that include long-range vdW corrections (e.g., revised Tao-Perdew-Staroverov-Scuseria+vdW for sublimation energy and optB88-vdW for transition pressure).

  2. 31 CFR Appendix A to Part 560 - Persons Determined to be the Government of Iran, as defined in § 560.304 of This Part

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... to 31 CFR chapter V. Such a person is identified in appendix A to part 560 by references (“tags....” (also known as) and “f.k.a.” (formerly known as). 3. The references to sanctions programs in 31 CFR...-Haldimand, Pully, VD 1009, Switzerland; all offices worldwide NAFTIRAN TRADING SERVICES CO. (NTS)...

  3. 25-hydroxyvitamin D levels and juvenile idiopathic arthritis: is there an association with disease activity?

    Technology Transfer Automated Retrieval System (TEKTRAN)

    To examine the association between serum levels of 25-hydroxyvitamin D [25(OH)D] and disease activity in juvenile idiopathic arthritis (JIA), to determine the prevalence of vitamin D (VD) deficiency [25(OH)D=19 ng/ml] and insufficiency [25(OH)D 20-29 ng/ml], and to determine factors associated with ...

  4. Diffuse-interface modeling of liquid-vapor coexistence in equilibrium drops using smoothed particle hydrodynamics

    NASA Astrophysics Data System (ADS)

    Klapp, Jaime; di G Sigalotti, Leonardo; Troconis, Jorge; Sira, Eloy; Pena, Franklin; ININ-IVIC Team; Cinvestav-UAM-A Team

    2014-11-01

    We study numerically liquid-vapor phase separation in two-dimensional, nonisothermal, van der Waals (vdW) liquid drops using the method of Smoothed Particle Hydrodynamics (SPH). In contrast to previous SPH simulations of drop formation, our approach is fully adaptive and follows the diffuse interface model for a single-component fluid, where a reversible, capillary (Korteweg) force is added to the equations of motion to model the rapid but smooth transition of physical quantities through the interface separating the bulk phases. Surface tension arises naturally from the cohesive part of the vdW equation of state and the capillary forces. The drop models all start from a square-shaped liquid and spinodal decomposition is investigated for a range of initial densities and temperatures. The simulations predict the formation of stable, subcritical liquid drops with a vapor atmosphere, with the densities and temperatures of coexisting liquid and vapor in the vdW phase diagram closely matching the binodal curve. We find that the values of surface tension, as determined from the Young-Laplace equation, are in good agreement with the results of independent numerical simulations and experimental data. The models also predict the increase of the vapor pressure with temperature and the fitting to the numerical data reproduces very well the Clausius-Clapeyron relation, thus allowing for the calculation of the vaporization pressure for this vdW fluid. Cinvestav-Abacus.

  5. Diffuse-interface modeling of liquid-vapor coexistence in equilibrium drops using smoothed particle hydrodynamics

    NASA Astrophysics Data System (ADS)

    Sigalotti, Leonardo Di G.; Troconis, Jorge; Sira, Eloy; Peña-Polo, Franklin; Klapp, Jaime

    2014-07-01

    We study numerically liquid-vapor phase separation in two-dimensional, nonisothermal, van der Waals (vdW) liquid drops using the method of smoothed particle hydrodynamics (SPH). In contrast to previous SPH simulations of drop formation, our approach is fully adaptive and follows the diffuse-interface model for a single-component fluid, where a reversible, capillary (Korteweg) force is added to the equations of motion to model the rapid but smooth transition of physical quantities through the interface separating the bulk phases. Surface tension arises naturally from the cohesive part of the vdW equation of state and the capillary forces. The drop models all start from a square-shaped liquid and spinodal decomposition is investigated for a range of initial densities and temperatures. The simulations predict the formation of stable, subcritical liquid drops with a vapor atmosphere, with the densities and temperatures of coexisting liquid and vapor in the vdW phase diagram closely matching the binodal curve. We find that the values of surface tension, as determined from the Young-Laplace equation, are in good agreement with the results of independent numerical simulations and experimental data. The models also predict the increase of the vapor pressure with temperature and the fitting to the numerical data reproduces very well the Clausius-Clapeyron relation, thus allowing for the calculation of the vaporization pressure for this vdW fluid.

  6. Interlayer electronic hybridization leads to exceptional thickness-dependent vibrational properties in few-layer black phosphorus.

    PubMed

    Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei

    2016-02-01

    Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures. PMID:26763557

  7. Estrogen has opposing effects on vascular reactivity in obese, insulin-resistant male Zucker rats

    NASA Technical Reports Server (NTRS)

    Brooks-Asplund, Esther M.; Shoukas, Artin A.; Kim, Soon-Yul; Burke, Sean A.; Berkowitz, Dan E.

    2002-01-01

    We hypothesized that estradiol treatment would improve vascular dysfunction commonly associated with obesity, hyperlipidemia, and insulin resistance. A sham operation or 17beta-estradiol pellet implantation was performed in male lean and obese Zucker rats. Maximal vasoconstriction (VC) to phenylephrine (PE) and potassium chloride was exaggerated in control obese rats compared with lean rats, but estradiol significantly attenuated VC in the obese rats. Estradiol reduced the PE EC50 in all groups. This effect was cyclooxygenase independent, because preincubation with indomethacin reduced VC response to PE similarly in a subset of control and estrogen-treated lean rats. Endothelium-independent vasodilation (VD) to sodium nitroprusside was similar among groups, but endothelium-dependent VD to ACh was significantly impaired in obese compared with lean rats. Estradiol improved VD in lean and obese rats by decreasing EC50 but impaired function by decreasing maximal VD. The shift in EC50 corresponded to an upregulation in nitric oxide synthase III protein expression in the aorta of the estrogen-treated obese rats. In summary, estrogen treatment improves vascular function in male insulin-resistant, obese rats, partially via an upregulation of nitric oxide synthase III protein expression. These effects are counteracted by adverse factors, such as hyperlipidemia and, potentially, a release of an endothelium-derived contractile agent.

  8. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

    PubMed

    Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

    2016-01-01

    As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices. PMID:27553787

  9. Elements of Vortex-Dipole Dynamics in a Nonuniform Bose-Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Sakhel, Roger R.; Sakhel, Asaad R.

    2016-09-01

    The elements of the vortex-dipole (VD) dynamics are numerically examined in a nonuniform Bose-Einstein condensate (BEC) using the time-dependent Gross-Pitaevskii equation that is solved by the split-step Crank-Nicolson method in real time. The BEC is trapped in a harmonic potential, surrounded by a hard-wall box potential, and stirred by an attractive focusing laser. In this regard, we particularly refer to a recent examination by Aioi et al. (Phys. Rev. X, 1: 021003, 2011) who presented controlled VD generation using a red laser in an infinite homogeneous BEC for comparison. It is found that the dynamics in the present nonuniform BEC is quite different from the one reported earlier by Aioi et al. The elements considered are the phase maps that demonstrate the presence of phase rings, the effects of the coupling constant on the vortex lifetime, the density at the vortex core, and the heating effects of the stirrer. Upon a suitable choice of coupling for our system, a VD generated by the moving fragment is transferred to and trapped by the central BEC cloud. The latter serves as a dissipationless vortex respository, where the lifetime of the VD is extended on demand. An analytical model is presented that qualitatively reproduces the wavefunction with its principle features and provides details inaccessible by the present numerical method such as the coupling between stirrer and BEC.

  10. Voltage-gated Na+ channels enhance the temporal filtering properties of electrosensory neurons in the torus.

    PubMed

    Fortune, Eric S; Rose, Gary J

    2003-08-01

    Regenerative processes enhance postsynaptic potential (PSP) amplitude and behaviorally relevant temporal filtering in more than one-third of electrosensory neurons in the torus semicircularis of Eigenmannia. Data from in vivo current-clamp intracellular recordings indicate that these "regenerative PSPs" can be divided in two groups based on their half-amplitude durations: constant duration (CD) and variable duration (VD) PSPs. CD PSPs have half-amplitude durations of between 20 and 60 ms that do not vary in relation to stimulus periodicity. In contrast, the half-amplitude durations of VD PSPs vary in relation to stimulus periodicity and range from approximately 10 to 500 ms. Injection of 0.1 nA sinusoidal current through the recording electrode demonstrated that CD PSPs and not VD PSPs can be elicited by voltage fluctuations alone. In addition, CD PSPs were blocked by intracellular application of either QX-314 or QX-222, whereas VD PSPs were not. These in vivo data suggest, therefore, that CD PSPs are mediated by voltage-dependent Na+ conductances. PMID:12750421

  11. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

    SciTech Connect

    Berland, Kristian; Arter, Calvin A; Cooper, Valentino R; Lee, Dr. Kyuho; Lundqvist, Prof. Bengt I.; Schroder, Prof. Elsebeth; Thonhauser, Prof. Timo; Hyldgaard, Per

    2014-01-01

    The theoretical description of sparse matter attracts much interest, in particular for those groundstate properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B, in print] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organic frameworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromaticmolecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

  12. Diffuse-interface modeling of liquid-vapor coexistence in equilibrium drops using smoothed particle hydrodynamics.

    PubMed

    Sigalotti, Leonardo Di G; Troconis, Jorge; Sira, Eloy; Peña-Polo, Franklin; Klapp, Jaime

    2014-07-01

    We study numerically liquid-vapor phase separation in two-dimensional, nonisothermal, van der Waals (vdW) liquid drops using the method of smoothed particle hydrodynamics (SPH). In contrast to previous SPH simulations of drop formation, our approach is fully adaptive and follows the diffuse-interface model for a single-component fluid, where a reversible, capillary (Korteweg) force is added to the equations of motion to model the rapid but smooth transition of physical quantities through the interface separating the bulk phases. Surface tension arises naturally from the cohesive part of the vdW equation of state and the capillary forces. The drop models all start from a square-shaped liquid and spinodal decomposition is investigated for a range of initial densities and temperatures. The simulations predict the formation of stable, subcritical liquid drops with a vapor atmosphere, with the densities and temperatures of coexisting liquid and vapor in the vdW phase diagram closely matching the binodal curve. We find that the values of surface tension, as determined from the Young-Laplace equation, are in good agreement with the results of independent numerical simulations and experimental data. The models also predict the increase of the vapor pressure with temperature and the fitting to the numerical data reproduces very well the Clausius-Clapeyron relation, thus allowing for the calculation of the vaporization pressure for this vdW fluid. PMID:25122383

  13. Noninvasive Optical Imaging of UV-Induced Squamous Cell Carcinoma in Murine Skin: Studies of Early Tumor Development and Vitamin D Enhancement of Protoporphyrin IX Production.

    PubMed

    Rollakanti, Kishore R; Anand, Sanjay; Davis, Scott C; Pogue, Brian W; Maytin, Edward V

    2015-11-01

    Better noninvasive techniques are needed to monitor protoporphyrin IX (PpIX) levels before and during photodynamic therapy (PDT) of squamous cell carcinoma (SCC) of the skin. Our aim was to evaluate (1) multispectral fluorescent imaging of ultraviolet light (UV)-induced cancer and precancer in a mouse model of SCC and (2) multispectral imaging and probe-based fluorescence detection as a tool to study vitamin D (VD) effects on aminolevulinic acid (ALA)-induced PpIX synthesis. Dorsal skin of hairless mice was imaged weekly during a 24-week UV carcinogenesis protocol. Hot spots of PpIX fluorescence were detectable by multispectral imaging beginning at 14 weeks of UV exposure. Many hot spots disappeared after cessation of UV at week 20, but others persisted or became visible after week 20, and corresponded to tumors that eventually became visible by eye. In SCC-bearing mice pretreated with topical VD before ALA application, our optical techniques confirmed that VD preconditioning induces a tumor-selective increase in PpIX levels. Fluorescence-based optical imaging of PpIX is a promising tool for detecting early SCC lesions of the skin. Pretreatment with VD can increase the ability to detect early tumors, providing a potential new way to improve efficacy of ALA-PDT. PMID:26223149

  14. Pulmonary function responses to ozone in smokers with a limited smoking history.

    PubMed

    Bates, Melissa L; Brenza, Timothy M; Ben-Jebria, Abdellaziz; Bascom, Rebecca; Eldridge, Marlowe W; Ultman, James S

    2014-07-01

    In non-smokers, ozone (O3) inhalation causes decreases in forced expiratory volume (FEV1) and dead space (VD) and increases the slope of the alveolar plateau (SN). We previously described a population of smokers with a limited smoking history that had enhanced responsiveness to brief O3 boluses and aimed to determine if responsiveness to continuous exposure was also enhanced. Thirty smokers (19M, 11F, 24±4 years, 6±4 total years smoking,4±2 packs/week) and 30 non-smokers (17M, 13F, 25±6 years) exercised for 1h on a cycle ergometer while breathing 0.30ppm O3. Smokers and non-smokers were equally responsive in terms of FEV1 (-9.5±1.8% vs -8.7±1.9%). Smokers alone were responsive in terms of VD (-6.1±1.2%) and SN (9.1±3.4%). There was no difference in total delivered dose. Dead space ventilation (VD/VT) was not initially different between the two groups, but increased in the non-smokers (16.4±2.8%) during the exposure, suggesting that the inhaled dose may be distributed more peripherally in smokers. We also conclude that these cigarette smokers retain their airway responsiveness to O3 and, uniquely, experience changes in VD that lead to heterogeneity in airway morphometry and an increase in SN. PMID:24747805

  15. Van der Waals Dispersion Interactions and Excited States of Oligoacene Molecular Crystals

    NASA Astrophysics Data System (ADS)

    Rangel Gordillo, Tonatiuh; Sharifzadeh, Sahar; Berland, Kristian; Altvater, Florian; Lee, Kyuho; Hyldgaard, Per; Kronik, Leeor; Neaton, Jeffrey B.

    2015-03-01

    Molecular crystals are a prototypical class of van der Waals (vdWs)-bound organic materials with novel excited state properties relevant for photovoltaics applications. Predicting the structure and excited state properties of oligoacene crystals presents a challenge for standard density functional theory (DFT), as standard functionals do not have long-range dispersion, and DFT does not yield excited-state properties. In this work, we use a combination of vdW-corrected DFT - both pair-wise correction methods and correlation functionals - and many-body perturbation theory to study the geometry and excited states of oligoacene crystals. We find that vdWs methods can predict lattice constants up to 1% of the experimental measurements. Low lying excited states computed with MBPT compare well with experiments, and are found to be quite sensitive to geometry. Our study reveals the importance of vdWs dispersion interactions to the determination of excited states; moreover, our work suggests routes for predictive calculations, in which both structures and excited states are calculated entirely from first-principles. We thank DOE for external funds, and NERSC for computational resources.

  16. Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic/Organic Systems

    NASA Astrophysics Data System (ADS)

    Ruiz, Victor G.; Liu, Wei; Zojer, Egbert; Scheffler, Matthias; Tkatchenko, Alexandre

    2012-02-01

    The electronic properties and the function of hybrid inorganic/organic systems (HIOS) are intimately linked to their geometry, with van der Waals (vdW) interactions playing an essential role for the latter. Here we show that the inclusion of the many--body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies. Specifically, dispersion-corrected density-functional theory (the DFT+vdW approach) [PRL 102, 073005 (2009)], is combined with the Lifshitz-Zaremba-Kohn theory [PRB 13, 2270 (1976)] for the non--local Coulomb screening within the bulk. Our method (DFT+vdW^surf ) includes both image-plane and interface polarization effects. We show that DFT+vdW^surf yields geometries in remarkable agreement ( 0.1 å) with normal incidence x-ray standing wave measurements for the 3,4,9,10--perylene--tetracarboxylic acid dianhydride (C24H8O6, PTCDA) molecule on Cu(111), Ag(111), and Au(111). Similarly accurate results are obtained for xenon and benzene adsorbed on metal surfaces.

  17. Electronic Communication in Covalently vs. Non-Covalently Bonded Polyfluorene Systems: the Role of the Covalent Linker.

    NASA Astrophysics Data System (ADS)

    Uhler, Brandon; Reilly, Neil J.; Talipov, Marat R.; Ivanov, Maxim; Timerghazin, Qadir; Rathore, Rajendra; Reid, Scott

    2015-06-01

    The covalently linked polyfluorene molecules F1-F6 (see left) are prototypical molecular wires by virtue of their favorable electron/hole transport properties brought about by π-stacking. To understand the role of the covalent linker in facilitating electron transport in these systems, we have investigated several van der Waals (vdW) analogues by resonant mass spectroscopy. Electronic spectra and ion yield curves are reported for jet-cooled vdW clusters containing up to six fluorene units. The near-coincidence of the electronic band origins for the dimer and larger clusters suggests that a structure containing a central dimer chromophore is the predominant conformational motif. As for F1-F6, the threshold ionization potentials extracted from the ion yield measurements decrease linearly with inverse cluster size. Importantly, however, the rate of decrease is significantly smaller in the vdW clusters, indicating more efficient hole stabilization in the covalently bound systems. Results for similar vdW clusters that are locked into specific conformations by steric effects will also be reported.

  18. Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Distasio, Robert A., Jr.; Ambrosetti, Alberto; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2015-03-01

    Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part of the total energy, hence its influence on the electronic density, n (r) , and electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional and its extension to surfaces. Self-consistency leads to large changes in the binding energies and electrostatic moments of highly polarizable alkali metal dimers. For some metal surfaces, vdW interactions increase dipole moments and induce non-trivial charge rearrangements, leading to visible changes in the metal workfunctions. Similar behavior is observed for molecules adsorbed on metals. Our study reveals a non-trivial connection between electrostatics and long-range electron correlation effects.

  19. Structural and excited-state properties of oligoacene crystals from first principles

    NASA Astrophysics Data System (ADS)

    Rangel, Tonatiuh; Berland, Kristian; Sharifzadeh, Sahar; Brown-Altvater, Florian; Lee, Kyuho; Hyldgaard, Per; Kronik, Leeor; Neaton, Jeffrey B.

    2016-03-01

    Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited-state properties relevant for optoelectronics applications. Predicting the structure and excited-state properties of molecular crystals presents a challenge for electronic structure theory, as standard approximations to density functional theory (DFT) do not capture long-range vdW dispersion interactions and do not yield excited-state properties. In this work, we use a combination of DFT including vdW forces, using both nonlocal correlation functionals and pairwise correction methods, together with many-body perturbation theory (MBPT) to study the geometry and excited states, respectively, of the entire series of oligoacene crystals, from benzene to hexacene. We find that vdW methods can predict lattice constants within 1% of the experimental measurements, on par with the previously reported accuracy of pairwise approximations for the same systems. We further find that excitation energies are sensitive to geometry, but if optimized geometries are used MBPT can yield excited-state properties within a few tenths of an eV from experiment. We elucidate trends in MBPT-computed charged and neutral excitation energies across the acene series and discuss the role of common approximations used in MBPT.

  20. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    PubMed

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-01

    van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials. PMID:26226296

  1. Accurate and Efficient Calculation of van der Waals Interactions Within Density Functional Theory by Local Atomic Potential Approach

    SciTech Connect

    Sun, Y. Y.; Kim, Y. H.; Lee, K.; Zhang, S. B.

    2008-01-01

    Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.

  2. Persistent photoconductivity in two-dimensional Mo1-xW xSe2–MoSe2 van der Waals heterojunctions

    DOE PAGESBeta

    Puretzky, Alexander A.; Basile, Leonardo; Idrobo, Juan Carlos; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai; Li, Xufan; Lin, Ming -Wei; Wang, Kei

    2016-02-16

    Van der Waals (vdW) heterojunctions consisting of vertically-stacked individual or multiple layers of two-dimensional (2D) layered semiconductors, especially the transition metal dichalcogenides (TMDs), are fascinating new artificial solids just nanometers-thin that promise novel optoelectronic functionalities due to the sensitivity of their electronic and optical properties to strong quantum confinement and interfacial interactions. Here, monolayers of n-type MoSe2 and p-type Mo1-xW xSe2–MoSe2 are grown by vapor transport methods, then transferred and stamped to form artificial vdW heterostructures with different interlayer orientations. Atomic-resolution Z-contrast electron microscopy and electron diffraction are used to characterize both the individual monolayers and the atomic registry betweenmore » layers in the bilayer vdW heterostructures. These measurements are compared with photoluminescence and low-frequency Raman spectroscopy, which indicates strong interlayer coupling in heterostructures. Remarkably, the heterojunctions exhibit an unprecedented photoconductivity effect that persists at room temperature for several days. This persistent photoconductivity is shown to be tunable by applying a gate bias that equilibrates the charge distribution. Furthermore, these measurements indicate that such ultrathin vdW heterojunctions can function as rewritable optoelectronic switches or memory elements under time-dependent photo-illumination, an effect which appears promising for new monolayer TMDs-based optoelectronic devices applications.« less

  3. van der Waals density functionals built upon the electron-gas tradition: facing the challenge of competing interactions.

    PubMed

    Berland, Kristian; Arter, Calvin A; Cooper, Valentino R; Lee, Kyuho; Lundqvist, Bengt I; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per

    2014-05-14

    The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions. PMID:24832347

  4. 1-FFT amino acids involved in high DP inulin accumulation in Viguiera discolor.

    PubMed

    De Sadeleer, Emerik; Vergauwen, Rudy; Struyf, Tom; Le Roy, Katrien; Van den Ende, Wim

    2015-01-01

    Fructans are important vacuolar reserve carbohydrates with drought, cold, ROS and general abiotic stress mediating properties. They occur in 15% of all flowering plants and are believed to display health benefits as a prebiotic and dietary fiber. Fructans are synthesized by specific fructosyltransferases and classified based on the linkage type between fructosyl units. Inulins, one of these fructan types with β(2-1) linkages, are elongated by fructan:fructan 1-fructosyltransferases (1-FFT) using a fructosyl unit from a donor inulin to elongate the acceptor inulin molecule. The sequence identity of the 1-FFT of Viguiera discolor (Vd) and Helianthus tuberosus (Ht) is 91% although these enzymes produce distinct fructans. The Vd 1-FFT produces high degree of polymerization (DP) inulins by preferring the elongation of long chain inulins, in contrast to the Ht 1-FFT which prefers small molecules (DP3 or 4) as acceptor. Since higher DP inulins have interesting properties for industrial, food and medical applications, we report here on the influence of two amino acids on the high DP inulin production capacity of the Vd 1-FFT. Introducing the M19F and H308T mutations in the active site of the Vd 1-FFT greatly reduces its capacity to produce high DP inulin molecules. Both amino acids can be considered important to this capacity, although the double mutation had a much higher impact than the single mutations. PMID:26322058

  5. In vitro suppression of immune responses using monocyte-derived tolerogenic dendritic cells from patients with primary Sjögren's syndrome

    PubMed Central

    2013-01-01

    Introduction Therapeutic vaccination with antigen-specific tolerogenic dendritic cells (tolDC) might become a future option of individualized therapy for patients with autoimmune diseases. In this study, we tested the possibility of generating monocyte-derived tolDC from patients with primary Sjögren's syndrome (pSS). We analyzed phenotype, cytokine production and ability to suppress Ro/La-specific immune responses. Methods Monocyte-derived tolDC from patients with pSS were generated in the presence of dexamethasone, vitamin D3 and lipopolysaccharide (DexVD3 DC). The phenotype was analyzed by flow cytometry and the cytokine profile was investigated using a 25-plex Luminex assay and ELISA. The capacity to both stimulate Ro/La-specific T cells and suppress this response was evaluated by autologous mixed lymphocyte reaction (MLR). Results DC generated from patients with pSS had a similar phenotype and cytokine profile to those from healthy controls. DexVD3 DC from pSS patients induced little antigen-specific T cell proliferation, but DexVD3 DC-primed lymphocytes successfully suppressed Ro/La-specific T cell responses. Conclusions DexVD3 DC presenting Ro/La antigens might be a promising new therapeutic option for patients with pSS. PMID:24025795

  6. Characterization of giardin protein expression during encystation of Giardia duodenalis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Giardia duodenalis trophozoites attach to the gut surface by means of a ventral disk that contains various giardin proteins that appear to be important to VD structural integrity. One approach to preventing giardiasis is to stimulate giardin-specific antibodies and thereby block trophozoite attachme...

  7. Elements of Vortex-Dipole Dynamics in a Nonuniform Bose-Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Sakhel, Roger R.; Sakhel, Asaad R.

    2016-06-01

    The elements of the vortex-dipole (VD) dynamics are numerically examined in a nonuniform Bose-Einstein condensate (BEC) using the time-dependent Gross-Pitaevskii equation that is solved by the split-step Crank-Nicolson method in real time. The BEC is trapped in a harmonic potential, surrounded by a hard-wall box potential, and stirred by an attractive focusing laser. In this regard, we particularly refer to a recent examination by Aioi et al. (Phys. Rev. X, 1: 021003, 2011) who presented controlled VD generation using a red laser in an infinite homogeneous BEC for comparison. It is found that the dynamics in the present nonuniform BEC is quite different from the one reported earlier by Aioi et al. The elements considered are the phase maps that demonstrate the presence of phase rings, the effects of the coupling constant on the vortex lifetime, the density at the vortex core, and the heating effects of the stirrer. Upon a suitable choice of coupling for our system, a VD generated by the moving fragment is transferred to and trapped by the central BEC cloud. The latter serves as a dissipationless vortex respository, where the lifetime of the VD is extended on demand. An analytical model is presented that qualitatively reproduces the wavefunction with its principle features and provides details inaccessible by the present numerical method such as the coupling between stirrer and BEC.

  8. Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals

    NASA Astrophysics Data System (ADS)

    Pham, Thinh H.; Ramprasad, Rampi; Nguyen, Huy-Viet

    2016-06-01

    Due to the lack of treatment of long-range dispersion energies, density functional theory with local and semilocal approximations of exchange-correlation energy is known to fail in describing van der Waals complexes, including polymer crystals. This limitation can be overcome by using a different class of functionals, called van der Waals density functional (vdW-DF), originally developed by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. In this work, we performed a systematic study of structural properties of polymeric crystals using the original vdW-DF functional by Dion et al. and its variants and refinements. Our study shows that this class of functional outperforms the conventional LDA or PBE functionals and gives results with similar accuracy to that of empirical dispersion-corrected schemes such as DFT-D. This study suggests the use of vdW-DF2 functional — a revised version of vdW-DF functional — to obtain a high-fidelity prediction of structural and other properties of polymeric materials.

  9. Intrapartum Cervical Laceration and Subsequent Pregnancy Outcomes

    PubMed Central

    Wong, Luchin F.; Wilkes, Jacob; Korgenski, Kent; Varner, Michael W.; Manuck, Tracy A.

    2016-01-01

    Objective  The objective of this study was to describe pregnancy outcomes, including cervical insufficiency and preterm birth, in the subsequent pregnancy following an intrapartum cervical laceration. Study Design  Retrospective cohort of women with their first two consecutive singleton pregnancies carried to ≥ 200/7 weeks' gestation within a tertiary health care system from 2002 to 2012. Cervical laceration cases were identified by ICD9 codes and included if suture repair was required. Results  In this study, 55 women were confirmed to have a cervical laceration in the first delivery; 43 lacerations after vaginal delivery (VD) and 12 after cesarean delivery (CD). The median gestational age of the first delivery was 400/7 weeks and the median birth weight 3,545 g; these did not differ between VD and CD. In the second pregnancy, 2 of 55 women (4.6%) had a prophylactic cerclage placed; 1 carried to term and the other delivered at 356/7 weeks. In total, four women (9.3%) delivered the second pregnancy < 37 weeks: three had a prior term VD and one had a prior 34 weeks VD. There was only one case of recurrent cervical laceration, occurring in the setting of vaginal deliveries. Conclusion  Obstetric cervical lacerations are uncommon. Complications in the following pregnancy were low, despite lack of additional prophylactic cerclage use. PMID:27621953

  10. A simplified Van der Waals-Platteeuw model of clathrate hydrates with multiple occupancy of cavities.

    PubMed

    Martín, Angel

    2010-07-29

    In clathrate hydrates formed by small guest molecules such as H(2) or He, hydrate cavities may be occupied by clusters of several guest molecules. Multiple occupancy of cavities is important for applications of clathrate hydrates as gas storage and transportation media due to the increase of storage capacity of the material associated with multiple occupancy. Computational approaches for clathrate hydrates with multiple occupancy such as Grand Canonical Monte Carlo (GCMC) simulations or van der Waals-Platteeuw (vdW-P) models with rigorous calculations of Langmuir adsorption constants are complex and require considerable computational effort. In this work, a simplified vdW-P model for clathrate hydrates with multiple occupancy is presented. In this model, it is assumed that guest molecules inside cavities form clusters in which molecules occupy fixed positions with respect to each other. For validation of this supposition, results obtained with this model have been compared with GCMC simulations of sII He and H(2) hydrates with multiple occupancy. Results of the simplified procedure presented in this work regarding the fractional occupancy of cavities by molecular clusters agree well with GCMC simulations. The simplified vdW-P model presented in this work requires a small computational effort, equivalent to calculations with the standard vdW-P model for hydrates with single occupancy. PMID:20614878

  11. A population pharmacokinetic approach to describe cephalexin disposition in adult and aged dogs.

    PubMed

    Prados, Ana Paula; Schaiquevich, Paula; Kreil, Verónica; Monfrinotti, Agustina; Quaine, Pamela; Tarragona, Lisa; Hallu, Ruben; Rebuelto, Marcela

    2014-01-01

    This study was conducted in order to characterize the pharmacokinetics of orally administered cephalexin to healthy adult and aged dogs, using a population pharmacokinetic approach. Two hundred and eighty-six cephalexin plasma concentrations obtained from previous pharmacokinetic studies were used. Sex, age, pharmaceutical formulation, and breed were evaluated as covariates. A one-compartment model with an absorption lag-time (Tlag) best described the data. The final model included age (adult; aged) on apparent volume of distribution (Vd/F), apparent elimination rate (ke/F), and Tlag; sex (female; male) on ke/F, and breed (Beagle; mixed-breed) on Vd/F. Addition of the covariates to the model explained 78% of the interindividal variability (IIV) in Vd/F, 36% in ke/F, and 24% in Tlag, respectively. Formulation did not affect the variability of any of the pharmacokinetic parameters. Tlag was longer, whereas Vd/F and ke/F were lower in aged compared to adult animals; in female aged dogs ke/F was lower than in male aged dogs; however, the differences were of low magnitude. Different disposition of cephalexin may be expected in aged dogs. PMID:25431741

  12. A Population Pharmacokinetic Approach to Describe Cephalexin Disposition in Adult and Aged Dogs

    PubMed Central

    Prados, Ana Paula; Kreil, Verónica; Monfrinotti, Agustina; Quaine, Pamela; Tarragona, Lisa; Hallu, Ruben

    2014-01-01

    This study was conducted in order to characterize the pharmacokinetics of orally administered cephalexin to healthy adult and aged dogs, using a population pharmacokinetic approach. Two hundred and eighty-six cephalexin plasma concentrations obtained from previous pharmacokinetic studies were used. Sex, age, pharmaceutical formulation, and breed were evaluated as covariates. A one-compartment model with an absorption lag-time (Tlag) best described the data. The final model included age (adult; aged) on apparent volume of distribution (Vd/F), apparent elimination rate (ke/F), and Tlag; sex (female; male) on ke/F, and breed (Beagle; mixed-breed) on Vd/F. Addition of the covariates to the model explained 78% of the interindividal variability (IIV) in Vd/F, 36% in ke/F, and 24% in Tlag, respectively. Formulation did not affect the variability of any of the pharmacokinetic parameters. Tlag was longer, whereas Vd/F and ke/F were lower in aged compared to adult animals; in female aged dogs ke/F was lower than in male aged dogs; however, the differences were of low magnitude. Different disposition of cephalexin may be expected in aged dogs. PMID:25431741

  13. Microorganism-induced exacerbations in atopic dermatitis: a possible preventive role for vitamin D?

    PubMed

    Benetti, Cecilia; Piacentini, Giorgio L; Capristo, Carlo; Boner, Attilio L; Peroni, Diego G

    2015-01-01

    Atopic dermatitis (AD) is a common skin disease characterized by a complex pathogenesis not completely understood despite numerous studies to date. The clinical patterns result from interactions between genetic disorders determining abnormalities in the epidermis differentiation complex, modification of the cutaneous barrier, and dysfunction of immune responses. Several studies have shown that an alteration of the skin barrier combined with immune dysfunction is important for the onset, maintenance, and risk of exacerbations of the disease. In recent years, new aspects regarding the pathogenesis of the disease, such as the effects of vitamin D (VD) on immunity at the skin level and the role of certain microorganisms (particularly Staphylococcus and Malassezia species) on eczema exacerbations, have been evaluated. This article provides an overview of the evidences supporting the link between VD (deficiency) and microorganisms (skin colonization/sensitization) in AD pathogenesis, based on comprehensive review of the literature. By considering different aspects of disease, it might be possible to improve our understanding, particularly in those patients refractory to conventional treatments. An electronic research strategy was used to search in Medline Pub-Med Library using as research words AD, exacerbation, VD, Staphylococcus aureus (SA), and Malassezia. The results were downloaded and analyzed for systematic review. Few studies actually consider the relationship between VD deficiency (VDD), AD, and SA and Malassezia, but many suggest a correlation between these factors. VDs play a major role against microorganisms in the development of AD and should be considered when treating patients. PMID:25562552

  14. Identification of vitamin d3-based hedgehog pathway inhibitors that incorporate an aromatic a-ring isostere.

    PubMed

    DeBerardinis, Albert M; Banerjee, Upasana; Hadden, M Kyle

    2013-07-11

    Previous structure-activity relationship studies for vitamin D3 (VD3) inhibition of Hedgehog (Hh) signaling directed the design, synthesis, and evaluation of a series of VD3-based analogues that contain an aromatic A-ring mimic. Characterization of these compounds in a series of cellular assays demonstrated their ability to potently and selectively down-regulate Hh pathway signaling. The most active of these, 17, inhibited pathway signaling in Hh-dependent mouse fibroblasts (IC50 = 0.74 ± 0.1 μM) and cultured cancer cells (IC50 values 3.8 ± 0.1 to 5.2 ± 0.2 μM). In addition, 17 demonstrated reduced activation of the vitamin D receptor (VDR) compared to VD3 in these cellular models. These results suggest that VD3-based analogues with an aromatic A-ring are a valid scaffold for the development of more selective and potent Hh pathway inhibitors and identify 17 as an intriguing lead from this class of compounds for further development. In addition, our analysis of Hh pathway inhibitors in cancer cells suggests that the murine basal cell carcinoma cell line ASZ001 and the human medulloblastoma cell line DAOY are appropriate in vitro cancer models for early stage evaluation of pathway inhibition. PMID:24900716

  15. Younger Adults Show Long-Term Effects of Cognitive Training on Broad Cognitive Abilities over 2 Years

    ERIC Educational Resources Information Center

    Schmiedek, Florian; Lövdén, Martin; Lindenberger, Ulman

    2014-01-01

    In the COGITO study (Schmiedek, Lövdén, & Lindenberger, 2010), 101 younger adults practiced 12 tests of perceptual speed, working memory, and episodic memory for over 100 daily 1-hr sessions. The intervention resulted in positive transfer to broad cognitive abilities, including reasoning and episodic memory. Here, we examine whether these…

  16. Polymorphism and Elastic Response of Molecular Materials from First Principles: How Hard Can it Be?

    NASA Astrophysics Data System (ADS)

    Reilly, Anthony; Tkatchenko, Alexandre

    2014-03-01

    Molecular materials are of great fundamental and applied importance in science and industry, with numerous applications in pharmaceuticals, electronics, sensing, and catalysis. A key challenge for theory has been the prediction of their stability, polymorphism and response to perturbations. While pairwise models of van der Waals (vdW) interactions have improved the ability of density functional theory (DFT) to model these systems, substantial quantitative and even qualitative failures remain. In this contribution we show how a many-body description of vdW interactions can dramatically improve the accuracy of DFT for molecular materials, yielding quantitative description of stabilities and polymorphism for these challenging systems. Moreover, the role of many-body vdW interactions goes beyond stabilities to response properties. In particular, we have studied the elastic properties of a series of molecular crystals, finding that many-body vdW interactions can account for up to 30% of the elastic response, leading to quantitative and qualitative changes in elastic behavior. We will illustrate these crucial effects with the challenging case of the polymorphs of aspirin, leading to a better understanding of the conflicting experimental and theoretical studies of this system.

  17. Benzene Adsorption on (110) Surfaces of Transition Metals: Role of van der Waals Interaction and Substrate Chemistry

    NASA Astrophysics Data System (ADS)

    Matos, Jeronimo; Yildirim, Handan; Kara, Abdelkader

    2014-03-01

    The characteristics of Benzene adsorption on metals and their alloy surfaces, and the interface features have been the subject of many experimental and theoretical studies. With the availability of the new vdW functionals, we revisit this organic molecule/metal system to assess the influence of vdW interactions on the adsorption as well as to examine the performance of these vdW functionals. We will present the adsorption geometries, adsorption energies and heights, the characteristics of interface electronic structure, and the charge transfer for Benzene adsorption on the (110) surfaces of seven transition metals; Au, Ag, Cu, Pd, Pt, Rh, and Ni. The calculations are carried out using PBE and vdW-DF family functionals implemented in the VASP package. We will provide comparisons with the available experimental and theoretical studies on the adsorption geometries and energies, and the effect introduced by varying surface chemistries. We will also provide comparisons with the recent study for Benzene adsorption on the (111) surfaces of the same metal substrates . This work is funded by the U.S. Department of Energy Basic Energy Science under Contract No DE-FG02-11ER16243.

  18. How van der Waals interactions determine the unique properties of water.

    PubMed

    Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph; Behler, Jörg

    2016-07-26

    Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and yield information on the underlying molecular forces. However, the high computational cost of such simulations prevents the systematic investigation of the influence of vdW forces on the thermodynamic anomalies of water. Here, we develop efficient ab initio-quality neural network potentials and use them to demonstrate that vdW interactions are crucial for the formation of water's density maximum and its negative volume of melting. Both phenomena can be explained by the flexibility of the HB network, which is the result of a delicate balance of weak vdW forces, causing, e.g., a pronounced expansion of the second solvation shell upon cooling that induces the density maximum. PMID:27402761

  19. Structural Stability and Electronic Structures of a Curved Graphene Sheet on Stepped SiC(0001) Surface

    NASA Astrophysics Data System (ADS)

    Ono, Youky; Nara, Jun; Ohno, Takahisa

    2016-03-01

    The structural stabilities and electronic structures of graphene sheets laid on stepped SiC(0001) surfaces are theoretically investigated by density functional theory calculations. To precisely estimate the van der Waals (vdW) binding energy between graphene sheets and SiC surfaces, the vdW density functional (vdW-DF) was used. We have found that a graphene sheet put over a stepped SiC surface has a curved structure bridging the upper and lower terraces without making any bonds to the atoms of the step. This bridging curved structure of the graphene sheet is mainly stabilized by the vdW attraction force. With respect to the electronic structure, the original sp2 network is maintained in the curved graphene sheet. By comparing the local density of states (LDOS) of carbon atoms in the curved graphene sheet, we also found that the electronic structure of each carbon atom largely depends on the distance between the carbon atom and the surface.

  20. On the anisotropy of van der Waals atomic radii of O, S, Se, F, Cl, Br, and I.

    PubMed

    Eramian, Hamed; Tian, Yong-Hui; Fox, Zach; Beneberu, Habtamu Z; Kertesz, Miklos

    2013-12-27

    The Cambridge Structural Database (CSD) was used to obtain flattening factors to describe the overall anisotropy of nonbonding van der Waals (vdW) contacts between several main group elements. The method for obtaining the flattening factors is based on a novel minimization process. Results show that the vdW contact distances are significantly dependent on the environment and the orientations of the surrounding covalently bonded atoms: head-on vdW contacts are generally shorter than sideways contacts in overall agreement with earlier results by Nyburg and Faerman (Acta Crystallogr., Sect. B: Struct. Sci. 1985, 41, 274-279). With the exception of Se, we find flattening factors that are somewhat smaller than those found earlier. High-level ab initio quantum chemical calculations using Ar and Ne as a probe also confirm the flattening effect and its dependency on the environment. A dozen popular long-range corrected and dispersion supplemented density functionals are compared with the CCSD(T) data. While several of them perform quite poorly, four DFT-D methods, especially B3LYP-GD3BJ, provided vdW flattening similar to those found by the CCSD(T) theory and experiment. PMID:24283380

  1. Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

    NASA Astrophysics Data System (ADS)

    Arabi, Alya A.; Becke, Axel D.

    2012-07-01

    The deficiency of conventional density-functional theory (DFT) in properly describing van der Waals (vdW) (especially dispersion-bound) complexes has been extensively addressed in the past decade. There are now several new methods published in the literature that are capable of accurately capturing weak dispersion interactions in complexes at equilibrium geometries. However, the performance of these new methods at non-equilibrium geometries remains to be assessed. We have previously published [F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 6, 1081 (2010), 10.1021/ct900699r; A. D. Becke, A. A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010), 10.1139/V10-073] that the functional PW86+PBE+XDM for exchange + correlation + dispersion, respectively, is a highly accurate functional for general thermochemistry and vdW complexes at equilibrium geometries. Here, we show that this nonempirical, except for two parameters in the dispersion damping part, functional also performs well for vdW complexes at compressed and stretched intermonomer separations. The mean absolute relative error (MARE) is 9.4% overall for vdW complexes in the "S22×5" database incorporating compressed and stretched geometries [J. Rezac, K. E. Riley, and P. Hobza, J. Chem. Theory Comput. 7, 2427 (2011), 10.1021/ct2002946]. Our largest MARE on the S22×5 database is 13.3% on the compressed geometry set.

  2. Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals.

    PubMed

    Pham, Thinh H; Ramprasad, Rampi; Nguyen, Huy-Viet

    2016-06-01

    Due to the lack of treatment of long-range dispersion energies, density functional theory with local and semilocal approximations of exchange-correlation energy is known to fail in describing van der Waals complexes, including polymer crystals. This limitation can be overcome by using a different class of functionals, called van der Waals density functional (vdW-DF), originally developed by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. In this work, we performed a systematic study of structural properties of polymeric crystals using the original vdW-DF functional by Dion et al. and its variants and refinements. Our study shows that this class of functional outperforms the conventional LDA or PBE functionals and gives results with similar accuracy to that of empirical dispersion-corrected schemes such as DFT-D. This study suggests the use of vdW-DF2 functional - a revised version of vdW-DF functional - to obtain a high-fidelity prediction of structural and other properties of polymeric materials. PMID:27276968

  3. Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

    NASA Astrophysics Data System (ADS)

    Chakarova-Käck, Svetla D.; Vojvodic, Aleksandra; Kleis, Jesper; Hyldgaard, Per; Schröder, Elsebeth

    2010-01-01

    An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and graphene dimers) using a layer-averaged electron density in the evaluation of nonlocal correlations. This early vdW-DF version was also adapted to approximate the binding of polycyclic aromatic hydrocarbons (PAHs) (Chakarova S D and Schröder E 2005 J. Chem. Phys. 122 054102). In parallel to that PAH study, a new vdW-DF version (Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401) was developed that provides accounts of nonlocal correlations for systems of general geometry. We apply here the latter vdW-DF version to aromatic dimers of benzene, naphthalene, anthracene and pyrene, stacked in sandwich (AA) structure, and the slipped-parallel (AB) naphthalene dimer. We further compare the results of the two methods as well as other theoretical results obtained by quantum-chemistry methods. We also compare calculations for two interacting graphene sheets in the AA and the AB structures and provide the corresponding graphene-from-graphite exfoliation energies. Finally, we present an overview of the scaling of the molecular-dimer interaction with the number of carbon atoms and with the number of carbon rings.

  4. Effect of van der Waals corrections on DFT-computed metallic surface properties

    NASA Astrophysics Data System (ADS)

    Chiter, Fatah; Bac Nguyen, Van; Tarrat, Nathalie; Benoit, Magali; Tang, Hao; Lacaze-Dufaure, Corinne

    2016-04-01

    State-of-the-art van der Waals (vdW) corrected density functional theory (DFT) is routinely used to overcome the failure of standard DFT in the description of molecule/surface long range interactions. However, the systematic use of dispersion forces to model metallic surfaces could lead to less accurate results than the standard DFT and the effect of these corrections on the metal properties should be properly evaluated. In this framework, the behavior of two widely used vdW corrected DFT methods (DFT-D2 and vdW–DF/optB86b) has been evaluated on six metals, i.e. Al, Cu, Au, Ni, Co and Fe, with respect to standard GGA–DFT and experiments. Regarding bulk properties, general trends are found for the lattice parameter, cohesive energy and magnetic moment variations when the vdW correction is introduced. Surface energies, work functions and interlayer distances of closed packed surfaces, Al(111), Cu(111), Au(111) and magnetic Ni(111), Co(0001) and Fe(110), are also strongly affected by the dispersion forces. These modifications suggest a systematic verification of the surface properties when a dispersion correction is included.

  5. Inhomogeneous magnetic-field-aligned ion flow measured in a Q machine

    NASA Astrophysics Data System (ADS)

    Koepke, M. E.; Zintl, M. W.; Teodorescu, C.; Reynolds, E. W.; Wang, G.; Good, T. N.

    2002-08-01

    Radial profiles of ion flow vd(r) are measured with laser-induced fluorescence for cases in which the flow direction is parallel (vd>0) and/or antiparallel (vd<0) to the equilibrium magnetic field. Experiments are conducted in the barium-ion plasma of a double-ended Q machine. In cases where the ionizers associated with the two ends are not biased relative to each other, two distinct, counterstreaming ion-beam populations are evident. The insertion of blocking electrodes introduces inhomogeneity into the density profiles of the ion populations without effecting the homogeneity of the radial profile of each population's drift velocity. In cases where the two ionizers are biased relative to each other, a single ion population exists. Variation in the radial profile of the ion population's parallel drift velocity vd is produced such that (dvd/dr) can be negative or positive with magnitudes 0-70% of the ion gyrofrequency ωci. These results are discussed in the context of beam-driven and velocity-shear-driven instabilities. Laboratory and space measurements of sheared parallel flow and counterstreaming ion beams are compared.

  6. Teaching About Sexually Transmitted Diseases; A Curriculum Guide and Resources For Grades 7-12.

    ERIC Educational Resources Information Center

    California State Dept. of Education, Sacramento.

    This curriculum guide provides school districts that already have VD education programs with up-to-date information about research and epidemiology relating to sexually transmitted diseases. For districts wishing to implement a program for the first time, it offers both a structured framework and the resources and materials needed for a complete…

  7. Improved First Pass Spiral Myocardial Perfusion Imaging with Variable Density Trajectories

    PubMed Central

    Salerno, Michael; Sica, Christopher; Kramer, Christopher M.; Meyer, Craig H.

    2013-01-01

    Purpose To develop and evaluate variable-density (VD) spiral first-pass perfusion pulse sequences for improved efficiency and off-resonance performance and to demonstrate the utility of an apodizing density compensation function (DCF) to improve SNR and reduce dark-rim artifact caused by cardiac motion and Gibbs Ringing. Methods Three variable density spiral trajectories were designed, simulated, and evaluated in 18 normal subjects, and in 8 patients with cardiac pathology on a 1.5T scanner. Results By utilizing a density compensation function (DCF) which intentionally apodizes the k-space data, the side-lobe amplitude of the theoretical PSF is reduced by 68%, with only a 13% increase in the FWHM of the main-lobe as compared to the same data corrected with a conventional VD DCF, and has an 8% higher resolution than a uniform density spiral with the same number of interleaves and readout duration. Furthermore, this strategy results in a greater than 60% increase in measured SNR as compared to the same VD spiral data corrected with a conventional DCF (p<0.01). Perfusion defects could be clearly visualized with minimal off-resonance and dark-rim artifacts. Conclusion VD spiral pulse sequences using an apodized DCF produce high-quality first-pass perfusion images with minimal dark-rim and off-resonance artifacts, high SNR and CNR and good delineation of resting perfusion abnormalities. PMID:23280884

  8. Adhesion of Particulate Materials to Mesostructured Polypyrrole

    NASA Astrophysics Data System (ADS)

    Hoss, Darby; Knepper, Robert; Hotchkiss, Peter; Tappan, Alexander; Boudouris, Bryan; Beaudoin, Stephen

    Interactions based on van der Waals (vdW) forces will influence the performance and reliability of mesostructured polypyrrole swabs used for the collection and detection of trace particles. The vdW adhesion force between materials is described by the Hamaker constant, and these constants are measured via optical and dielectric properties (i.e., according to Lifshitz theory), inverse gas chromatography (IGC), and contact angle measurements. Here, contact angle measurements were performed on films of several common materials and used to estimate Hamaker constants. This, in turn, will allow for the tuning of the design properties associated with the polypyrrole swabs. A comparison of these results to Hamaker constants estimated using Lifshitz Theory and IGC reveals the fundamental behavior of the materials. The Hamaker constants were then used in a new computational vdW adhesion model. The idealized model describes particle adhesion to an array of mesostrucures. This model elucidates the importance of where the particle makes contact with the mesostructure and the independence of vdW forces generated by each mesostructure. These results will facilitate the rational design of polypyrrole swabs optimized for harvesting microscale particles of trace materials.

  9. Effect of chia seed meal on baking quality of cakes

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Chia seed is a good source of dietary fiber and complete proteins; chia seeds contain many health-promoting compounds and can be incorporated into baking goods for high-protein, high-fiber diet. Food grade chia seeds were obtained from a local grocery store and ground into meal using Retsch Model VD...

  10. 40 CFR 63.11562 - What are my initial compliance requirements?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... production rate or asphalt charging rate over the duration of the test, Mg/hr (ton/hr). K = conversion factor... assumptions used to calculate the process emission rate that demonstrate compliance with the emission limits... following equations to calculate the asphalt charging rate (P). (i) P = (Vd)/(K′ Θ) Where: P =...

  11. Effects of oral administration of "rumen-bypass" vitamin D3 on vitamin D and calcium metabolism in periparturient cows.

    PubMed

    Yamagishi, N; Dohmae, H; Shirato, A; Sato, J; Sato, R; Naito, Y

    2000-04-01

    Eleven late-pregnant Jersey cows were assigned to two groups; a group (PO-RBVD group) consisting of five cows treated with an oral administration of 10 million I.U. of an encapsulated form of vitamin D3 ("rumen-bypass" VD3; RBVD3) and another group (IMVD group) consisting of the other six treated with an intramuscular injection of 10 million I.U. of vitamin D3 (VD3). The cows received the RBVD3 or VD3 administration at 7 days before the expected parturition. The changes in the plasma concentrations of vitamin D metabolites, ionized Ca (Ca++) and inorganic phosphorus (iP) were evaluated. Of the vitamin D metabolites, the plasma 25-hydroxyvitamin D concentrations in PO-RBVD group increased significantly after the RBVD3 administration and remained in high levels that were significantly higher than those in IMVD group. This suggested that RBVD3 was absorbed rapidly and excellently from the post-ruminal digestive tract without the degradation by ruminal microorganisms. The plasma Ca++ and iP concentrations in PO-RBVD group tended to be higher after the administration and around parturition than those in IMVD group. From these observations, it was suggested the oral RBVD3 administration had more potent ability to prevent parturient paresis compared with the VD3 injection used widely in Japan. PMID:10823727

  12. Communication: Non-additivity of van der Waals interactions between nanostructures

    SciTech Connect

    Tao, Jianmin; Perdew, John P.

    2014-10-14

    Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (one- and two-electron densities). We find that the model can generate accurate vdW coefficients for both spherical and non-spherical clusters, with an overall mean absolute relative error of 4%, without any fitting. Based on this model, we study the non-additivity of vdW interactions. We find that there is strong non-additivity of vdW interactions between nanostructures, arising from electron delocalization, inequivalent contributions of atoms, and non-additive many-body interactions. Furthermore, we find that the non-additivity can have increasing size dependence as well as decreasing size dependence with cluster size.

  13. Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions

    PubMed Central

    Aguilar, Boris

    2015-01-01

    We investigate the influence of three common definitions of the solute/solvent dielectric boundary (DB) on the accuracy of the electrostatic solvation energy ΔGel computed within the Poisson Boltzmann and the generalized Born models of implicit solvation. The test structures include small molecules, peptides and small proteins; explicit solvent ΔGel are used as accuracy reference. For common atomic radii sets BONDI, PARSE (and ZAP9 for small molecules) the use of van der Waals (vdW) DB results, on average, in considerably larger errors in ΔGel than the molecular surface (MS) DB. The optimal probe radius ρw for which the MS DB yields the most accurate ΔGel varies considerably between structure types. The solvent accessible surface (SAS) DB becomes optimal at ρw ~ 0.2 Å (exact value is sensitive to the structure and atomic radii), at which point the average accuracy of ΔGel is comparable to that of the MS-based boundary. The geometric equivalence of SAS to vdW surface based on the same atomic radii uniformly increased by ρw gives the corresponding optimal vdW DB. For small molecules, the optimal vdW DB based on BONDI + 0.2 Å radii can yield ΔGel estimates at least as accurate as those based on the optimal MS DB. Also, in small molecules, pairwise charge-charge interactions computed with the optimal vdW DB are virtually equal to those computed with the MS DB, suggesting that in this case the two boundaries are practically equivalent by the electrostatic energy criteria. In structures other than small molecules, the optimal vdW and MS dielectric boundaries are not equivalent: the respective pairwise electrostatic interactions in the presence of solvent can differ by up to 5 kcal/mol for individual atomic pairs in small proteins, even when the total ΔGel are equal. For small proteins, the average decrease in pairwise electrostatic interactions resulting from the switch from optimal MS to optimal vdW DB definition can be mimicked within the MS DB definition

  14. Sub-Doppler Electronic Spectrum of the BENZENE-D2 Complex

    NASA Astrophysics Data System (ADS)

    Hayashi, Masato; Ohshima, Yasuhiro

    2014-06-01

    Excitation spectrum of the benzene-D2 van der Waals (vdW) complex in the vicinity of the S1 ← S0 601 vibronic transition of the monomer was recorded by utilizing mass-selective two-color resonance-enhanced two-photon ionization. Extensive adiabatic cooling with the rotational temperature of ěrb|<| 0.5 K was conducted by the high-pressure pulsed expansion, and sub-Doppler resolution yielding the line width of 250 MHz was realized in a collimated molecular beam by employing Fourier-transform-limited ultraviolet pulses for the excitation. In contrast to our previous study on the benzene-H2 complex, weaker binding ortho nuclear-spin isomer, correlating to the j = 0 state of a freely rotating D2, was observed in addition to the stronger binding para isomer (with j = 1), by using a gas sample of normal D2. Three and two vibronic bands involving vdW-mode excitation were observed for the para and ortho isomers, respectively. By comparing the present results with those of the benzene-H2 complex, we made unambiguous assignments on the vdW modes involved in each observed band, and obtained complete sets of vibrational frequencies of all the three vdW modes for the both H2 and D2 isotopomers in the S1 61 manifold. One of the vdW frequency correlates to the splitting between the m = 0 and ± 1 sublevels in the j = 1 state of a freely rotating H2/D2 molecule, and the potential barrier for the hindered internal rotation has been evaluated to be ca. 60 cm-1 from the values. Ratio of the vdW frequencies between the H2 and D2 species deviate significantly from the value for the harmonic vibration (i.e., √{2} ≈ 1.4), indicating substantial anharmonic character of the vdW modes in the complex. M. Hayashi and Y. Ohshima, Chem. Phys. 419, 131-137 (2013). M. Hayashi and Y. Ohshima, J. Phys. Chem. A 117, 9819-9830 (2013).

  15. Evaluation of a variable dose acquisition technique for microcalcification and mass detection in digital breast tomosynthesis

    SciTech Connect

    Das, Mini; Gifford, Howard C.; O'Connor, J. Michael; Glick, Stephen J.

    2009-06-15

    In this article the authors evaluate a recently proposed variable dose (VD)-digital breast tomosynthesis (DBT) acquisition technique in terms of the detection accuracy for breast masses and microcalcification (MC) clusters. With this technique, approximately half of the total dose is used for one center projection and the remaining dose is split among the other tomosynthesis projection views. This acquisition method would yield both a projection view and a reconstruction view. One of the aims of this study was to evaluate whether the center projection alone of the VD acquisition can provide equal or superior MC detection in comparison to the 3D images from uniform dose (UD)-DBT. Another aim was to compare the mass-detection capabilities of 3D reconstructions from VD-DBT and UD-DBT. In a localization receiver operating characteristic (LROC) observer study of MC detection, the authors compared the center projection of a VD acquisition scheme (at 2 mGy dose) with detector pixel size of 100 {mu}m with the UD-DBT reconstruction (at 4 mGy dose) obtained with a voxel size of 100 {mu}m. MCs with sizes of 150 and 180 {mu}m were used in the study, with each cluster consisting of seven MCs distributed randomly within a small volume. Reconstructed images in UD-DBT were obtained from a projection set that had a total of 4 mGy dose. The current study shows that for MC detection, using the center projection alone of VD acquisition scheme performs worse with area under the LROC curve (A{sub L}) of 0.76 than when using the 3D reconstructed image using the UD acquisition scheme (A{sub L}=0.84). A 2D ANOVA found a statistically significant difference (p=0.038) at a significance level of 0.05. In the current study, although a reconstructed image was also available using the VD acquisition scheme, it was not used to assist the MC detection task which was done using the center projection alone. In the case of evaluation of detection accuracy of masses, the reconstruction with VD-DBT (A

  16. Water use and quality of fresh surface-water resources in the Barataria-Terrebonne Basins, Louisiana

    USGS Publications Warehouse

    Johnson-Thibaut, Penny M.; Demcheck, Dennis K.; Swarzenski, Christopher M.; Ensminger, Paul A.

    1998-01-01

    Approximately 170 Mgal/d (million gallons per day) of ground- and surface-water was withdrawn from the Barataria-Terrebonne Basins in 1995. Of this amount, surface water accounted for 64 percent ( 110 MgaVd) of the total withdrawal rates in the basins. The largest surface-water withdrawal rates were from Bayou Lafourche ( 40 Mgal/d), Bayou Boeuf ( 14 MgaVd), and the Gulf Intracoastal Waterway (4.2 Mgal/d). The largest ground-water withdrawal rates were from the Mississippi River alluvial aquifer (29 Mgal/d), the Gonzales-New Orleans aquifer (9.5 Mgal/d), and the Norco aquifer (3.6 MgaVd). The amounts of water withdrawn in the basins in 1995 differed by category of use. Public water suppliers within the basins withdrew 41 Mgal/d of water. The five largest public water suppliers in the basins withdrew 30 Mgal/d of surface water: Terrebonne Waterworks District 1 withdrew the largest amount, almost 15 MgaVd. Industrial facilities withdrew 88 Mgal/d, fossil-fuel plants withdrew 4.7 MgaVd, and commercial facilities withdrew 0.67 MgaVd. Aggregate water-withdrawal rates, compiled by parish for aquaculture (37 Mgal/d), livestock (0.56 Mgal/d), rural domestic (0.44 MgaVd), and irrigation uses (0.54 MgaVd), totaled about 38 MgaVd in the basins. Ninety-five percent of aquaculture withdrawal rates, primarily for crawfish and alligator farming, were from surface-water sources. >br> Total water-withdrawal rates increased 221 percent from 1960–95. Surface-water withdrawal rates have increased by 310 percent, and ground-water withdrawal rates have increased by 133 percent. The projection for the total water-withdrawal rates in 2020 is 220 MgaVd, an increase of 30 percent from 1995. Surface-water withdrawal rates would account for 59 percent of the total, or 130 Mgal/d. Surface-water withdrawal rates are projected to increase by 20 percent from 1995 to 2020. Analysis of water-quality data from the Mississippi River indicates that the main threats to surface water resources are

  17. ECLAT: The European Cluster Assimilation Technology Project

    NASA Astrophysics Data System (ADS)

    Milan, S. E.; Lester, M.; Nakamura, R.; Kauristie, K.; Palmroth, M.; Opgenoorth, H.; Sergeev, V.

    2012-04-01

    The European Cluster Assimilation Technology project is a collaboration between the University of Leicester, UK, the Institutet för rymdfysik, Sweden, St. Petersberg State University, Russia, the Finnish Meteorological Institute, Finland, and the Oesterreichische Akademie der Wissenschaften, Austria, funded by the European Commission through the Seventh Framework Programme (FP7). ECLAT will ingest a variety of contextual datasets into the Cluster Active Archive to complement the existing Cluster data. These datasets will include SuperDARN ionospheric convection measurements, auroral observations, MIRACLE measurements of ionospheric currents in the Scandinavian sector, detailed magnetic field modelling and Cluster footprint tracing, detailed Cluster boundary-crossings information, and state-of-the-art physics-based modelling of the magnetosphere using the GUMICS code. This poster will provide an overview of the ECLAT project, its datasets, and software tools.

  18. New QED calculations for processes in strong magnetic fields

    NASA Astrophysics Data System (ADS)

    Leahy, D.; Semionova, L.

    2000-09-01

    The results of some new QED calculations are presented. We consider two-photon emission by electrons, and determine magnetic field, spin and polarization dependence of the transition rates. We utilize the electron wave functions of Sokolov and Ternov (1968, Synchrotron Radiation, Berlin: Akademie), rather than those of Johnson and Lippmann (1949, Physical Review D, 76, 828). As pointed out by Graziani (1993, Astrophysical Journal, 412, 351), use of the former wave functions is necessary to obtain results valid outside the weak field limit. The results are of particular interest for processes in magnetars, for which the magnetic field is near, or can exceed, the critical value (Bcr=4.414×1013 G). .

  19. The fine structure of Hydrogen and Hydrogen-like lines⋆. Presented at the meeting on 8 January 1916

    NASA Astrophysics Data System (ADS)

    Sommerfeld, A.

    2014-04-01

    The German original was published as "Die Feinstruktur der Wasserstoff- und der Wasserstoff-ähnlichen Linien" in Sitzungsberichte der mathematisch-physikalischen Klasse der K. B. Akademie der Wissenschaften zu München, 1915, S. 459-500; it is available as electronic supplementary material at http://dx.doi.org/10.1140/epjh/e2013-40054-0 or in the printed collection, Eckert, M. and Sommerfeld, A. (2013). Die Bohr-Sommerfeldsche Atomtheorie: Sommerfelds Erweiterung des Bohrschen Atommodells 1915/16. Klassische Texte der Wissenschaft. Springer, Berlin, Heidelberg.The translation here is by Patrick D. F. Ion, 1456 Kensington Drive, Ann Arbor, MI 48104-6214; e-mail: ion@ams.org. The numbers in the margins indicate the starts of original pages translated. The footnote numbering has been changed from the original to match the English text.

  20. On the theory of the Balmer series⋆. Presented at the meeting on 6 December 1915

    NASA Astrophysics Data System (ADS)

    Sommerfeld, A.

    2014-04-01

    The German original was published as "Zur Theorie der Balmerschen Serie" in Sitzungsberichte der mathematisch-physikalischen Klasse der K. B. Akademie der Wissenschaften zu München, 1915, S. 425-458; it is available as electronic supplementary material at http://dx.doi.org/10.1140/epjh/e2013-40053-8 or in the printed collection, Eckert, M. and Sommerfeld, A. (2013). Die Bohr-Sommerfeldsche Atomtheorie: Sommerfelds Erweiterung des Bohrschen Atommodells 1915/16. Klassische Texte der Wissenschaft. Springer, Berlin, Heidelberg.The translation here is by Patrick D.F. Ion, 1456 Kensington Drive, Ann Arbor, MI 48104-6214; e-mail: ion@ams.org. The numbers in the margins indicate the starts of original pages translated. The footnote numbering has been changed from the original to match the English text.

  1. Electrochemical characterization of electrospun nanocomposite polymer blend electrolyte fibrous membrane for lithium battery.

    PubMed

    Padmaraj, O; Rao, B Nageswara; Venkateswarlu, M; Satyanarayana, N

    2015-04-23

    Novel hybrid (organic/inorganic) electrospun nanocomposite polymer blend electrolyte fibrous membranes with the composition poly(vinylidene difluoride-co-hexafluoropropylene) [P(VdF-co-HFP)]/poly(methyl methacrylate) [P(MMA)]/magnesium aluminate (MgAl2O4)/LiPF6 were prepared by the electrospinning technique. All of the prepared electrospun P(VdF-co-HFP), PMMA blend [90% P(VdF-co-HFP)/10% PMMA], and nanocomposite polymer blend [90% P(VdF-co-HFP)/10% PMMA/x wt % MgAl2O4 (x = 2, 4, 6, and 8)] fibrous membranes were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, differential scanning calorimetry, and scanning electron microscopy. The fibrous nanocomposite separator-cum-polymer blend electrolyte membranes were obtained by soaking the nanocomposite polymer blend membranes in an electrolyte solution containing 1 M LiPF6 in ethylene carbonate (EC)/diethyl carbonate (DEC) (1:1, v/v). The newly developed fibrous nanocomposite polymer blend electrolyte [90% P(VdF-co-HFP)/10% PMMA/6 wt % MgAl2O4/LiPF6] membrane showed a low crystallinity, low average fiber diameter, high thermal stability, high electrolyte uptake, high conductivity (2.60 × 10(-3) S cm(-1)) at room temperature, and good potential stability above 4.5 V. The best properties of the fibrous nanocomposite polymer blend electrolyte (NCPBE) membrane with a 6 wt % MgAl2O4 filler content was used for the fabrication of a Li/NCPBE/LiCoO2 CR 2032 coin cell. The electrochemical performance of the fabricated CR 2032 cell was evaluated at a current density of 0.1 C-rate. The fabricated CR 2032 cell lithium battery using the newly developed NCPBE membrane delivered an initial discharge capacity of 166 mAh g(-1) and a stable cycle performance. PMID:25867205

  2. Model selection in magnetic resonance imaging measurements of vascular permeability: Gadomer in a 9L model of rat cerebral tumor.

    PubMed

    Ewing, James R; Brown, Stephen L; Lu, Mei; Panda, Swayamprava; Ding, Guangliang; Knight, Robert A; Cao, Yue; Jiang, Quan; Nagaraja, Tavarekere N; Churchman, Jamie L; Fenstermacher, Joseph D

    2006-03-01

    Vasculature in and around the cerebral tumor exhibits a wide range of permeabilities, from normal capillaries with essentially no blood-brain barrier (BBB) leakage to a tumor vasculature that freely passes even such large molecules as albumin. In measuring BBB permeability by magnetic resonance imaging (MRI), various contrast agents, sampling intervals, and contrast distribution models can be selected, each with its effect on the measurement's outcome. Using Gadomer, a large paramagnetic contrast agent, and MRI measures of T(1) over a 25-min period, BBB permeability was estimated in 15 Fischer rats with day-16 9L cerebral gliomas. Three vascular models were developed: (1) impermeable (normal BBB); (2) moderate influx (leakage without efflux); and (3) fast leakage with bidirectional exchange. For data analysis, these form nested models. Model 1 estimates only vascular plasma volume, v(D), Model 2 (the Patlak graphical approach) v(D) and the influx transfer constant K(i). Model 3 estimates v(D), K(i), and the reverse transfer constant, k(b), through which the extravascular distribution space, v(e), is calculated. For this contrast agent and experimental duration, Model 3 proved the best model, yielding the following central tumor means (+/-s.d.; n = 15): v(D) = 0.07 +/- 0.03 for K(i) = 0.0105 +/- 0.005 min(-1) and v(e) = 0.10 +/- 0.04. Model 2 K(i) estimates were approximately 30% of Model 3, but highly correlated (r = 0.80, P < 0.0003). Sizable inhomogeneity in v(D), K(i), and k(b) appeared within each tumor. We conclude that employing nested models enables accurate assessment of transfer constants among areas where BBB permeability, contrast agent distribution volumes, and signal-to-noise vary. PMID:16079791

  3. Initial dosing regimen of vancomycin to achieve early therapeutic plasma concentration in critically ill patients with MRSA infection based on APACHE II score.

    PubMed

    Imaura, Masaharu; Yokoyama, Haruko; Kohata, Yuji; Kanai, Riichiro; Kohyama, Tomoki; Idemitsu, Wataru; Maki, Yuichi; Igarashi, Takashi; Takahashi, Hiroyuki; Kanno, Hiroshi; Yamada, Yasuhiko

    2016-06-01

    It is essential to assure the efficacy of antimicrobials at the initial phase of therapy. However, increasing the volume of distribution (Vd) of hydrophilic antimicrobials in critically ill patients leads to reduced antimicrobial concentration in plasma and tissue, which may adversely affect the efficacy of that therapy. The aim of the present study was to establish a theoretical methodology for setting an appropriate level for initial vancomycin therapy in individual patients based on Acute Physiology and Chronic Health Evaluation (APACHE) II score. We obtained data from patients who received intravenous vancomycin for a suspected or definitively diagnosed Gram-positive bacterial infection within 72 h after admission to the intensive care unit. The Vd and elimination half-life (t 1/2) of vancomycin values were calculated using the Bayesian method, and we investigated the relationship between them and APACHE II score. There were significant correlations between APACHE II scores and Vd/actual body weight (ABW), as well as t 1/2 (r = 0.58, p < 0.05 and r = 0.74, p < 0.01, respectively). Our results suggested that the Vd and t 1/2 of vancomycin could be estimated using the following regression equations using APACHE II score.[Formula: see text] [Formula: see text]We found that APACHE II score was a useful index for predicting the Vd and t 1/2 of vancomycin, and used that to establish an initial vancomycin dosing regimen comprised of initial dose and administration interval for individual patients. PMID:25502612

  4. Maternal brain response to own baby-cry is affected by cesarean section delivery

    PubMed Central

    Swain, James E.; Tasgin, Esra; Mayes, Linda C.; Feldman, Ruth; Constable, R. Todd; Leckman, James F.

    2011-01-01

    A range of early circumstances surrounding the birth of a child affects peripartum hormones, parental behavior and infant wellbeing. One of these factors, which may lead to postpartum depression, is the mode of delivery: vaginal delivery (VD) or cesarean section delivery (CSD). To test the hypothesis that CSD mothers would be less responsive to own baby-cry stimuli than VD mothers in the immediate postpartum period, we conducted functional magnetic resonance imaging, 2–4 weeks after delivery, of the brains of six mothers who delivered vaginally and six who had an elective CSD. VD mothers’ brains were significantly more responsive than CSD mothers’ brains to their own baby-cry in the superior and middle temporal gyri, superior frontal gyrus, medial fusiform gyrus, superior parietal lobe, as well as regions of the caudate, thalamus, hypothalamus, amygdala and pons. Also, within preferentially active regions of VD brains, there were correlations across all 12 mothers with out-of-magnet variables. These include correlations between own baby-cry responses in the left and right lenticular nuclei and parental preoccupations (r = .64, p < .05 and .67, p < .05 respectively), as well as in the superior frontal cortex and Beck depression inventory (r = .78, p < .01). First this suggests that VD mothers are more sensitive to own baby-cry than CSD mothers in the early postpartum in sensory processing, empathy, arousal, motivation, reward and habit-regulation circuits. Second, independent of mode of delivery, parental worries and mood are related to specific brain activations in response to own baby-cry. PMID:18771508

  5. Metabolomic Profile of Umbilical Cord Blood Plasma from Early and Late Intrauterine Growth Restricted (IUGR) Neonates with and without Signs of Brain Vasodilation

    PubMed Central

    Crispi, Fatima; Figueras, Francesc; Pineda-Lucena, Antonio; Gratacós, Eduard

    2013-01-01

    Objectives To characterize via NMR spectroscopy the full spectrum of metabolic changes in umbilical vein blood plasma of newborns diagnosed with different clinical forms of intrauterine growth restriction (IUGR). Methods 23 early IUGR cases and matched 23 adequate-for-gestational-age (AGA) controls and 56 late IUGR cases with 56 matched AGAs were included in this study. Early IUGR was defined as a birth weight <10th centile, abnormal umbilical artery (UA) Doppler and delivery <35 weeks. Late IUGR was defined as a birth weight <10th centile with normal UA Doppler and delivery >35 weeks. This group was subdivided in 18 vasodilated (VD) and 38 non-VD late IUGR fetuses. All AGA patients had a birth weight >10th centile. 1H nuclear magnetic resonance (NMR) metabolomics of the blood samples collected from the umbilical vein at delivery was obtained. Multivariate statistical analysis identified several metabolites that allowed the discrimination between the different IUGR subgroups, and their comparative levels were quantified from the NMR data. Results The NMR-based analysis showed increased unsaturated lipids and VLDL levels in both early and late IUGR samples, decreased glucose and increased acetone levels in early IUGR. Non-significant trends for decreased glucose and increased acetone levels were present in late IUGR, which followed a severity gradient when the VD and non-VD subgroups were considered. Regarding amino acids and derivatives, early IUGR showed significantly increased glutamine and creatine levels, whereas the amounts of phenylalanine and tyrosine were decreased in early and late-VD IUGR samples. Valine and leucine were decreased in late IUGR samples. Choline levels were decreased in all clinical subforms of IUGR. Conclusions IUGR is not associated with a unique metabolic profile, but important changes are present in different clinical subsets used in research and clinical practice. These results may help in characterizing comprehensively specific

  6. Salutary effect of gastric pentadecapeptide BPC 157 in two different stress urinary incontinence models in female rats

    PubMed Central

    Jandric, Ivan; Vrcic, Hrvoje; Balen, Marica Jandric; Kolenc, Danijela; Brcic, Luka; Radic, Bozo; Drmic, Domagoj; Seiwerth, Sven; Sikiric, Predrag

    2013-01-01

    Background Since an originally anti-ulcer stable gastric pentadecapeptide BPC 157 (PL 14736) was shown to promote healing of injured striated muscle and smooth muscle in the gastrointestinal tract, we explored its therapeutic potentials for leak point pressure (LPP) recovery in rat stress urinary incontinence (SUI) after transabdominal urethrolysis (TU) and prolonged vaginal dilatation (VD). Material/Methods During a 7-day period, TU-rats and VD-rats (or healthy rats) received BPC 157, either (i) intraperitoneally, 10 μg/kg or 10 ng/kg, once daily (first administration 30 min after surgery, last 24 h before LPP-testing and sacrifice), or (ii) per-orally, 10 μg/kg in drinking water (0.16 μg/mL, 12 mL/rat/day). Vesicourethral segments were harvested for immunohistochemical evaluation. Results All BPC 157 regimens counteracted decrease of LPP values in TU-rats and VD-rats. Additionally, BPC 157-TU rats (μg-intraperitoneally or per-orally) and BPC 157-VD rats (μg intraperitoneally) reached LPP values originally noted in healthy rats. Conversely, in healthy rats, BPC 157 did not alter LPP. Immunohistochemical studies revealed higher desmin (delineates striated organization of skeletal muscle), smooth muscle actin, and CD34 (angiogenic marker) positivity within the urethral wall in BPC 157-treated rats vs. controls, as well as overall preserved muscle/connective tissue ratio assessed with Mallory’s trichrome staining. Conclusions Pentadecapeptide BPC 157, applied parenterally or per-orally, appears to ameliorate the SUI in rat models, improving the otherwise detrimental course of healing after VD and TU, which may be analogous to human injury. These beneficial effects may possibly be selectively used in future strategies for treatment of SUI. PMID:23478678

  7. A modified micrometeorological gradient method for estimating O3 dry depositions over a forest canopy

    NASA Astrophysics Data System (ADS)

    Wu, Z. Y.; Zhang, L.; Wang, X. M.; Munger, J. W.

    2015-07-01

    Small pollutant concentration gradients between levels above a plant canopy result in large uncertainties in estimated air-surface exchange fluxes when using existing micrometeorological gradient methods, including the aerodynamic gradient method (AGM) and the modified Bowen ratio method (MBR). A modified micrometeorological gradient method (MGM) is proposed in this study for estimating O3 dry deposition fluxes over a forest canopy using concentration gradients between a level above and a level below the canopy top, taking advantage of relatively large gradients between these levels due to significant pollutant uptake in the top layers of the canopy. The new method is compared with the AGM and MBR methods and is also evaluated using eddy-covariance (EC) flux measurements collected at the Harvard Forest Environmental Measurement Site, Massachusetts, during 1993-2000. All three gradient methods (AGM, MBR, and MGM) produced similar diurnal cycles of O3 dry deposition velocity (Vd(O3)) to the EC measurements, with the MGM method being the closest in magnitude to the EC measurements. The multi-year average Vd(O3) differed significantly between these methods, with the AGM, MBR, and MGM method being 2.28, 1.45, and 1.18 times that of the EC, respectively. Sensitivity experiments identified several input parameters for the MGM method as first-order parameters that affect the estimated Vd(O3). A 10% uncertainty in the wind speed attenuation coefficient or canopy displacement height can cause about 10% uncertainty in the estimated Vd(O3). An unrealistic leaf area density vertical profile can cause an uncertainty of a factor of 2.0 in the estimated Vd(O3). Other input parameters or formulas for stability functions only caused an uncertainly of a few percent. The new method provides an alternative approach to monitoring/estimating long-term deposition fluxes of similar pollutants over tall canopies.

  8. A modified micrometeorological gradient method for estimating O3 dry deposition over a forest canopy

    NASA Astrophysics Data System (ADS)

    Wu, Z. Y.; Zhang, L.; Wang, X. M.; Munger, J. W.

    2015-01-01

    Small pollutant concentration gradients between levels above a plant canopy result in large uncertainties in estimated air-surface exchange fluxes when using existing micrometeorological gradient methods, including the aerodynamic gradient method (AGM) and the modified Bowen-Ratio method (MBR). A modified micrometeorological gradient method (MGM) is proposed in this study for estimating O3 dry deposition fluxes over a forest canopy using concentration gradients between a level above and a level below the canopy top, taking advantage of relatively large gradients between these levels due to significant pollutant uptake at top layers of the canopy. The new method is compared with the AGM and MBR methods and is also evaluated using eddy-covariance (EC) flux measurements collected at the Harvard Forest Environmental Measurement Site, Massachusetts during 1993-2000. All the three gradient methods (AGM, MBR and MGM) produced similar diurnal cycles of O3 dry deposition velocity (Vd(O3)) to the EC measurements, with the MGM method being the closest in magnitude to the EC measurements. The multi-year average Vd(O3) differed significantly between these methods, with the AGM, MBR and MGM method being 2.28, 1.45 and 1.18 times of that of the EC. Sensitivity experiments identified several input parameters for the MGM method as first-order parameters that affect the estimated Vd(O3). A 10% uncertainty in the wind speed attenuation coefficient or canopy displacement height can cause about 10% uncertainty in the estimated Vd(O3). An unrealistic leaf area density vertical profile can cause an uncertainty of a factor of 2.0 in the estimated Vd(O3). Other input parameters or formulas for stability functions only caused an uncertainly of a few percent. The new method provides an alternative approach in monitoring/estimating long-term deposition fluxes of similar pollutants over tall canopies.

  9. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy

    PubMed Central

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A.; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T.; Chi, Miaofang; Kravchenko, Ivan; Fowlkes, Jason; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai

    2016-01-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically thin electronics and optoelectronics because of their diverse functionalities. Although heterostructures consisting of different 2D materials with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) epitaxy, constructing heterostructures from layered semiconductors with large lattice misfits remains challenging. We report the growth of 2D GaSe/MoSe2 heterostructures with a large lattice misfit using two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between the two layers, forming a periodic superlattice. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructures at the crystal interface. Such vertically stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photogenerated charge carriers between layers, resulting in a gate-tunable photovoltaic response. These GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells. PMID:27152356

  10. Comparative study of van der Waals corrections to the bulk properties of graphite

    NASA Astrophysics Data System (ADS)

    Rêgo, Celso R. C.; Oliveira, Luiz N.; Tereshchuk, Polina; Da Silva, Juarez L. F.

    2015-10-01

    Graphite is a stack of honeycomb (graphene) layers bound together by nonlocal, long-range van der Waals (vdW) forces, which are poorly described by density functional theory (DFT) within local or semilocal exchange-correlation functionals. Several approximations have been proposed to add a vdW correction to the DFT total energies (Stefan Grimme (D2 and D3) with different damping functions (D3-BJ), Tkatchenko-Scheffler (TS) without and with self-consistent screening (TS  +  SCS) effects). Those corrections have remarkly improved the agreement between our results and experiment for the interlayer distance (from 3.8 to 0.1%) and high-level random-phase approximation (RPA) calculations for interlayer binding energy (from 56.2 to 0.6%). We report a systematic investigation of various structural, energetic and electron properties with the aforementioned vdW corrections followed by comparison with experimental and theoretical RPA data. Comparison between the resulting relative errors shows that the TS  +  SCS correction provides the best results; the other corrections yield significantly larger errors for at least one of the studied properties. If considerations of computational costs or convergence problems rule out the TS  +  SCS approach, we recommend the D3-BJ correction. Comparison between the computed {πz}Γ\\text{ } -splitting and experimental results shows disagreements of 10% or more with all vdW corrections. Even the computationally more expensive hybrid PBE0 has proved unable to improve the agreement with the measured splitting. Our results indicate that improvements of the exchange-correlation functionals beyond the vdW corrections are necessary to accurately describe the band structure of graphite.

  11. Inducible gene expression of the human immunodeficiency virus LTR in a replication-incompetent herpes simplex virus vector.

    PubMed

    Warden, M P; Weir, J P

    1996-12-01

    Although replication-incompetent herpes simplex virus (HSV) vectors have the capability to express foreign genes, successful development of these vectors for gene delivery would require that expression of the foreign gene be regulated. To investigate the feasibility of obtaining inducible expression of a foreign gene in such a vector, a replication-incompetent HSV vector, vd120/LTR beta, was developed that used the human immunodeficiency virus type 1 (HIV-1) long terminal repeat (LTR) to express the Escherichia coli lacZ gene. Examination of lacZ expression from the HIV-1 LTR in vd120/LTR beta-infected cells indicated that the LTR was active as a promoter under both replicating and nonreplicating conditions, although expression of lacZ under nonreplicating conditions was approximately 4-fold lower. In addition, the LTR expressed lacZ in a manner distinct from that of well-characterized HSV-1 promoters of each temporal class. The effect of the HIV-1 regulatory protein Tat on expression from the LTR in vd120/LTR beta was examined by infection of two different HeLa-derived cell lines that constitutively expressed Tat, HL2/3, and HLtat. Compared to infection of HeLa cells, lacZ expression from vd120/LTR beta-infected HL2/3 and HLtat cells increased from 4- to 24-fold, depending on the multiplicity of vector infection. Sustained expression of lacZ from the LTR in vd120/LTR beta-infected cells was not observed even in the continuous presence of Tat, although vector could be recovered for up to 5 days after infection. However, the amount of recoverable vector decreased during this time, suggesting that cellular cytotoxicity may account for some of the decrease in Tat-mediated expression from the LTR. PMID:8941330

  12. Risk factors for dementia in the epidemiological study of Munguialde County (Basque Country-Spain)

    PubMed Central

    Fernández Martínez, Manuel; Castro Flores, Jessica; Pérez de las Heras, Susana; Mandaluniz Lekumberri, Aitziber; Gordejuela Menocal, María; Zarranz Imirizaldu, Juan José

    2008-01-01

    Background Prevalence of degenerative dementias and dementias associated with cerebrovascular disease is increasing. Dementia is one of the most significant public health problem. In recent years, the role of vascular risk factors (hypertension, diabetes mellitus and hypercholesterolemia) and depression has been evaluated. The incidence of dementia and risk factors has not been fully investigated in Spain. The aim of this study was to identify the risk factors for dementia, Alzheimer's disease (AD) and vascular dementia (VD) in elderly people in Munguialde County (Spain). Methods A two phase, door-to-door populational study was performed. Demographic variables and the presence of vascular risk factors and depression were recorded. The MMSE, the DSM-IV and the conventional criteria for AD and VD were used in the evaluation. The odds ratio for each risk factor was calculated by logistic regression analysis. Results 1756 healthy subjects and 175 patients with dementia participated in the study. Of these, 133 had AD, 15 VD and the remainder other dementias. The risk factors for dementia and AD were female sex (OR = 1.67 and 1.97, respectively); age (OR = 1.14 and 1.15); stroke (OR = 7.84 and 3); and depression (OR = 53.08 and 3.19). Stroke was the only risk factor for VD (OR = 119). Conclusion Greater age, female sex, stroke and depression increase the risk of suffering dementia, AD and VD. The relationship between depression, vascular risk factors and dementia has clear public health implications. Prevention and early treatment of vascular risk factors and depression may have an important impact in lowering the risk of dementia and could modify the natural history of the disease. PMID:18922150

  13. Plus Disease in Retinopathy of Prematurity: Development of Composite Images by Quantification of Expert Opinion

    PubMed Central

    Chiang, Michael F.; Gelman, Rony; Williams, Steven L.; Lee, Joo-Yeon; Casper, Daniel S.; Martinez-Perez, M. Elena; Flynn, John T.

    2008-01-01

    Purpose To demonstrate a methodology for generating composite wide-angle images of plus disease in retinopathy of prematurity (ROP), using quantitative analysis of expert opinions. Methods Thirty-four wide-angle retinal images were independently interpreted by 22 ROP experts as “plus” or “not plus.” All images were processed by the computer-based Retinal Image multiScale Analysis (RISA) system to calculate two parameters: arterial integrated curvature (AIC) and venous diameter (VD). Using a reference standard defined by expert consensus, sensitivity and specificity curves were calculated by varying the diagnostic cutoffs for AIC and VD. From these curves, individual vessels from multiple images were identified with particular diagnostic cutoffs, and were combined into composite wide-angle images using graphics-editing software. Results The values associated with 75% underdiagnosis of true plus disease (i.e., 25% sensitivity cutoff) were AIC 0.061 and VD 4.272, the values associated with 50% underdiagnosis of true plus disease (i.e., a 50% sensitivity cutoff) were AIC 0.049 and VD 4.088, and the values associated with 25% underdiagnosis of true plus disease (i.e., 75% sensitivity cutoff) were AIC 0.042 and VD 3.795. Composite wide-angle images were generated by identifying and combining individual vessels with these characteristics. Conclusions Computer-based image analysis permits quantification of retinal vascular features, and a spectrum of abnormalities is seen in ROP. Selection of appropriate vessels from multiple images can produce composite plus disease images corresponding to expert opinions. This method may be useful for educational purposes, and for development of future disease definitions based on objective, quantitative principles. PMID:18408188

  14. Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Perdew, John P.

    2005-03-01

    It is known that the nonempirical generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) provides a much more realistic description of the short-range part of the van der Waals (vdW) interaction than does the local spin density (LSD) approximation. In the present work, the ability of the higher-level nonempirical meta-GGA of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe vdW interaction is tested self-consistently in ten rare-gas dimers with Z ⩽36. The one-parameter hybrid version (TPSSh) of the TPSS exchange-correlation functional is also included in this test. Calculations show that both TPSS and TPSSh functionals correctly yield vdW bonds in these dimers and significantly improve the prediction of bond lengths, binding energies, and harmonic vibrational frequencies over LSD. The rather close agreement of TPSS with PBE for these dimers confirms a principle of the TPSS construction: preservation of the PBE large-gradient behavior. More importantly, it suggests that TPSS can serve as a platform on which to construct a still-higher level of nonempirical functionals. Compared with the PBE GGA, TPSS, and TPSSh yield a slightly weaker binding. As for normally bonded molecules, TPSSh yields the most accurate vibrational frequencies. The typically too-long bond lengths and too-small binding energies of TPSS meta-GGA suggest the need for some long-range vdW interaction correction even in this class of systems. The effect of basis-set superposition error on the calculated properties of these vdW systems is investigated. We also show that the relatively strong anharmonic effects in the rare-gas dimers are described remarkably well by the Morse potential.

  15. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.

    PubMed

    Tao, Jianmin; Perdew, John P

    2005-03-15

    It is known that the nonempirical generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) provides a much more realistic description of the short-range part of the van der Waals (vdW) interaction than does the local spin density (LSD) approximation. In the present work, the ability of the higher-level nonempirical meta-GGA of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe vdW interaction is tested self-consistently in ten rare-gas dimers with Z< or =36. The one-parameter hybrid version (TPSSh) of the TPSS exchange-correlation functional is also included in this test. Calculations show that both TPSS and TPSSh functionals correctly yield vdW bonds in these dimers and significantly improve the prediction of bond lengths, binding energies, and harmonic vibrational frequencies over LSD. The rather close agreement of TPSS with PBE for these dimers confirms a principle of the TPSS construction: preservation of the PBE large-gradient behavior. More importantly, it suggests that TPSS can serve as a platform on which to construct a still-higher level of nonempirical functionals. Compared with the PBE GGA, TPSS, and TPSSh yield a slightly weaker binding. As for normally bonded molecules, TPSSh yields the most accurate vibrational frequencies. The typically too-long bond lengths and too-small binding energies of TPSS meta-GGA suggest the need for some long-range vdW interaction correction even in this class of systems. The effect of basis-set superposition error on the calculated properties of these vdW systems is investigated. We also show that the relatively strong anharmonic effects in the rare-gas dimers are described remarkably well by the Morse potential. PMID:15836196

  16. First principles characterization of silicate sites in clay surfaces.

    PubMed

    Alvim, Raphael S; Miranda, Caetano R

    2015-02-21

    Aluminosilicate clays like Montmorillonite (MMT) and Muscovite Mica (MT) have siloxane cavities on the basal plane. The hydroxyl groups localized in these cavities and van der Waals (vdW) forces contribute significantly to adsorption processes. However, the basal sites are found to be difficult to characterize experimentally. Here, (001) surfaces of MMT and MT clays were investigated using first-principles calculations to understand how these silicate surface sites are influenced by hydroxyl groups and the effective role of inner layer vdW interactions. Based on density-functional theory (DFT) within the generalized gradient approximation (GGA), different types of exchange-correlation functionals were tested to check the effect of vdW dispersion correction. Noncontact atomic force microscopy (nc-AFM), X-ray absorption spectroscopy (XAS) in the near-edge region and solid-state nuclear magnetic resonance (SS-NMR) spectroscopy were simulated. In both clays, the oxygen surface sites are directly affected by the intralayer interaction through hydroxyl groups. Our results indicated that the chemical environment of the hydroxyl groups is distinct in the MMT and MT structures. The vdW correction was essential for a better description of the surface oxygen sites and correctly describes the similarity between both clays. Particularly, the bulk apical oxygen sites in the MT structure are less influenced by vdW interaction. Compared to MMT, the silicon surface sites of MT are more sensitive to the intralayer changes in Si-Oapical-Al and with less effect of the hydroxyl groups. These results provide a clear understanding of influence of the siloxane cavity on the oxygen and silicon surface sites in aluminosilicates. PMID:25592132

  17. Nitric acid dry deposition to conifer forests: Niwot Ridge spruce-fir-pine study

    USGS Publications Warehouse

    Sievering, H.; Kelly, T.; McConville, G.; Seibold, C.; Turnipseed, A.

    2001-01-01

    The dry deposition velocity of nitric acid, Vd(HNO3), over a 12-m (mean height) spruce-fir forest at Niwot Ridge, Colorado was estimated during 13 daytime periods using the flux-gradient approach. Turbulence intensity at this site is high (mean u* of 0.65ms-1 with u of 2.9ms-1) and contributed to the large observed Vd(HNO3). The overriding contributor is identified to be the small aerodynamic needle width of the conifer trees. Two cases had inflated Vd(HNO3) due to height-differentiated nitric acid loss to soil-derived particle surfaces. Not considering these cases, the mean Vd(HNO3) was 7.6cms-1. The mean laminar boundary layer resistance (Rb) was found to be 7.8sm-1 (of similar magnitude to that of the aerodynamic resistance, 8.5sm-1). The data-determined Rb is bracketed by two theoretical estimates of the mean Rb, 5.9 and 8.6sm-1, that include consideration of the small canopy length scale (aerodynamic needle width), 1mm or less, at this conifer forest. However, the poor correlation of data-determined Rb values with both sets of theoretical estimates indicates that measurement error needs to be reduced and/or improved formulations of theoretical Rb values are in order. The large observed Vd(HNO3) at this conifer forest site is attributed to high turbulence intensity, and, especially, to small aerodynamic needle width. Copyright ?? 2001 Elsevier Science Ltd.

  18. Measuring dead-space in acute lung injury.

    PubMed

    Kallet, R H

    2012-11-01

    Several recent studies have advanced our understanding of dead-space ventilation in patients with acute lung injury/acute respiratory distress syndrome (ALI/ARDS). They have demonstrated the utility of measuring physiologic dead-space-to-tidal volume ratio (VD/VT) and related variables in assessing outcomes as well as therapeutic interventions. These studies have included the evaluation of mortality risk, pulmonary perfusion, as well as the effectiveness of drug therapy, prone positioning, positive end-expiratory pressure (PEEP) titration, and inspiratory pattern in improving gas exchange. In patients with ALI/ARDS managed with lung-protective ventilation a significant relationship between elevated VD/VT and increased mortality continues to be reported in both early and intermediate phases of ALI/ARDS. Some clinical evidence now supports the suggestion that elevated VD/VT in part reflects the severity of pulmonary vascular endothelial damage. Monitoring VD/VT also appears useful in assessing alveolar recruitment when titrating PEEP and may be a particularly expedient method for assessing the effectiveness of prone positioning. It also has revealed how subtle manipulations of inspiratory time and pattern can improve CO(2) excretion. Much of this has been accomplished using volumetric capnography. This allows for more sophisticated measurements of pulmonary gas exchange function including: alveolar VD/VT, the volume of CO(2) excretion and the slope of the alveolar plateau which reflects ventilation: perfusion heterogeneity. Many of these measurements now can be made non-invasively which should only increase the research and clinical utility of volumetric capnography in studying and managing patients with ALI/ARDS. PMID:22858884

  19. Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction

    NASA Astrophysics Data System (ADS)

    Li, Jingrui; Rinke, Patrick

    2016-07-01

    We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3 ,CH3NH3PbCl3 , and CsPbI3, using relativistic density function theory. The long-range van der Waals (vdW) interactions were incorporated into the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional using the Tkatchenko-Scheffler pairwise scheme. Our results reveal that hydrogen bonding, which is well described by the PBE functional, plays a decisive role for the structural parameters of these systems, including the position and orientation of the organic cation as well as the deformation of the inorganic framework. The magnitude of the inorganic-framework deformation depends sensitively on the orientation of the organic cation, and directly influences the stability of the hybrid perovskites. Our results suggest that the organic and the inorganic components complement each other; the low symmetry of the organic cation is the origin of the inorganic-framework deformation, which then aids the overall stabilization of the hybrid perovskite structure. This stabilization is indirectly affected by vdW interactions, which lead to smaller unit-cell volumes than in PBE and therefore modulate the interaction between the organic cation and the inorganic framework. The vdW-induced lattice-constant corrections are system dependent and lead to PBE+vdW lattice constants in good agreement with experiment. Further insight is gained by analyzing the vdW contributions. In all iodide-based hybrid perovskites, the interaction between the organic cation and the iodide anions provides the largest lattice-constant change, followed by iodine-iodine and the organic cation—heavy-metal cation interaction. These corrections follow an almost linear dependence on the lattice constant within the range considered in our study and are therefore approximately additive.

  20. A Universal Power-law Profile of Pseudo-phase-space Density-like Quantities in Elliptical Galaxies

    NASA Astrophysics Data System (ADS)

    Chae, Kyu-Hyun

    2014-06-01

    We study profiles of mass density, velocity dispersion (VD), and a combination of both using ~2000 nearly spherical and rotation-free Sloan Digital Sky Survey galaxies. For observational stellar mass density ρsstarf(r), we consider a range of dark matter (DM) distribution ρDM(r) and VD anisotropy β(r) to investigate radial stellar VD σsstarfr(r) using the spherical Jeans equation. While mass and VD profiles vary appreciably depending on DM distribution and anisotropy, the pseudo-phase-space density-like combination \\rho (r)/\\sigma _\\star r^3(r) with total density ρ(r) = ρsstarf(r) + ρDM(r) is nearly universal. In the optical region, the negative logarithmic slope has a mean value of langχrang ≈ 1.86-1.90 with a galaxy-to-galaxy rms scatter of ≈0.04-0.06, which is a few times smaller than that of ρ(r) profiles. The scatter of χ can be increased by invoking wildly varying anisotropies that are, however, less likely because they would produce too large a scatter of line of sight VD profiles. As an independent check of this universality, we analyze stellar orbit-based dynamical models of 15 early-type galaxies (ETGs) of the Coma cluster provided by J. Thomas. Coma ETGs, with σsstarfr(r) replaced by the rms velocity of stars v sstarfrms(r) including net rotation, exhibit a similar universality with a slope of χ = 1.93 ± 0.06. Remarkably, the inferred values of χ for ETGs match well the slope ≈1.9 predicted by N-body simulations of DM halos. We argue that the inferred universal nature of \\rho (r)/\\sigma _\\star r^3(r) cannot be fully explained by equilibrium alone, implying that some astrophysical factors conspire and/or it reflects a fundamental principle in collisionless formation processes.

  1. Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems

    NASA Astrophysics Data System (ADS)

    Migliorini, Davide; Nattino, Francesco; Kroes, Geert-Jan

    2016-02-01

    The fundamental understanding of molecule-surface reactions is of great importance to heterogeneous catalysis, motivating many theoretical and experimental studies. Even though much attention has been dedicated to the dissociative chemisorption of N2 on tungsten surfaces, none of the existing theoretical models has been able to quantitatively reproduce experimental reaction probabilities for the sticking of N2 to W(110). In this work, the dissociative chemisorption of N2 on W(110) has been studied with both static electronic structure and ab initio molecular dynamics (AIMD) calculations including the surface temperature effects through surface atom motion. Calculations have been performed using density functional theory, testing functionals that account for the long range van der Waals (vdW) interactions, which were previously only considered in dynamical calculations within the static surface approximation. The vdW-DF2 functional improves the description of the potential energy surface for N2 on W(110), returning less deep molecular adsorption wells and a better ratio between the barriers for the indirect dissociation and the desorption, as suggested by previous theoretical work and experimental evidence. Using the vdW-DF2 functional less trapping-mediated dissociation is obtained compared to results obtained with standard semi-local functionals such as PBE and RPBE, improving agreement with experimental data at Ei = 0.9 eV. However, at Ei = 2.287 and off-normal incidence, the vdW-DF2 AIMD underestimates the experimental reaction probabilities, showing that also with the vdW-DF2 functional the N2 on W(110) interaction is not yet described with quantitative accuracy.

  2. Mechanistic Origin of the Ultrastrong Adhesion between Graphene and a-SiO2: Beyond van der Waals.

    PubMed

    Kumar, Sandeep; Parks, David; Kamrin, Ken

    2016-07-26

    The origin of the ultrastrong adhesion between graphene and a-SiO2 has remained a mystery. This adhesion is believed to be predominantly van der Waals (vdW) in nature. By rigorously analyzing recently reported blistering and nanoindentation experiments, we show that the ultrastrong adhesion between graphene and a-SiO2 cannot be attributed to vdW forces alone. Our analyses show that the fracture toughness of the graphene/a-SiO2 interface, when the interfacial adhesion is modeled with vdW forces alone, is anomalously weak compared to the measured values. The anomaly is related to an ultrasmall fracture process zone (FPZ): owing to the lack of a third dimension in graphene, the FPZ for the graphene/a-SiO2 interface is extremely small, and the combination of predominantly tensile vdW forces, distributed over such a small area, is bound to result in a correspondingly small interfacial fracture toughness. Through multiscale modeling, combining the results of finite element analysis and molecular dynamics simulations, we show that the adhesion between graphene and a-SiO2 involves two different kinds of interactions: one, a weak, long-range interaction arising from vdW adhesion and, second, discrete, short-range interactions originating from graphene clinging to the undercoordinated Si (≡Si·) and the nonbridging O (≡Si-O·) defects on a-SiO2. A strong resistance to relative opening and sliding provided by the latter mechanism is identified as the operative mechanism responsible for the ultrastrong adhesion between graphene and a-SiO2. PMID:27347793

  3. Improving the dynamics of Northern Hemisphere high-latitude vegetation in the ORCHIDEE ecosystem model

    NASA Astrophysics Data System (ADS)

    Zhu, D.; Peng, S. S.; Ciais, P.; Viovy, N.; Druel, A.; Kageyama, M.; Krinner, G.; Peylin, P.; Ottlé, C.; Piao, S. L.; Poulter, B.; Schepaschenko, D.; Shvidenko, A.

    2015-07-01

    Processes that describe the distribution of vegetation and ecosystem succession after disturbance are an important component of dynamic global vegetation models (DGVMs). The vegetation dynamics module (ORC-VD) within the process-based ecosystem model ORCHIDEE (Organizing Carbon and Hydrology in Dynamic Ecosystems) has not been updated and evaluated since many years and is known to produce unrealistic results. This study presents a new parameterization of ORC-VD for mid- to high-latitude regions in the Northern Hemisphere, including processes that influence the existence, mortality and competition between tree functional types. A new set of metrics is also proposed to quantify the performance of ORC-VD, using up to five different data sets of satellite land cover, forest biomass from remote sensing and inventories, a data-driven estimate of gross primary productivity (GPP) and two gridded data sets of soil organic carbon content. The scoring of ORC-VD derived from these metrics integrates uncertainties in the observational data sets. This multi-data set evaluation framework is a generic method that could be applied to the evaluation of other DGVM models. The results of the original ORC-VD published in 2005 for mid- to high-latitudes and of the new parameterization are evaluated against the above-described data sets. Significant improvements were found in the modeling of the distribution of tree functional types north of 40° N. Three additional sensitivity runs were carried out to separate the impact of different processes or drivers on simulated vegetation distribution, including soil freezing which limits net primary production through soil moisture availability in the root zone, elevated CO2 concentration since 1850, and the effects of frequency and severity of extreme cold events during the spin-up phase of the model.

  4. Robust angle-independent blood velocity estimation based on dual-angle plane wave imaging.

    PubMed

    Fadnes, Solveig; Ekroll, Ingvild Kinn; Nyrnes, Siri Ann; Torp, Hans; Lovstakken, Lasse

    2015-10-01

    Two-dimensional blood velocity estimation has shown potential to solve the angle-dependency of conventional ultrasound flow imaging. Clutter filtering, however, remains a major challenge for large beam-to-flow angles, leading to signal drop-outs and corrupted velocity estimates. This work presents and evaluates a compounding speckle tracking (ST) algorithm to obtain robust angle-independent 2-D blood velocity estimates for all beam-to-flow angles. A dual-angle plane wave imaging setup with full parallel receive beamforming is utilized to achieve high-frame-rate speckle tracking estimates from two scan angles, which may be compounded to obtain velocity estimates of increased robustness. The acquisition also allows direct comparison with vector Doppler (VD) imaging. Absolute velocity bias and root-mean-square (RMS) error of the compounding ST estimations were investigated using simulations of a rotating flow phantom with low velocities ranging from 0 to 20 cm/s. In a challenging region where the estimates were influenced by clutter filtering, the bias and RMS error for the compounding ST estimates were 11% and 2 cm/s, a significant reduction compared with conventional single-angle ST (22% and 4 cm/s) and VD (36% and 6 cm/s). The method was also tested in vivo for vascular and neonatal cardiac imaging. In a carotid artery bifurcation, the obtained blood velocity estimates showed that the compounded ST method was less influenced by clutter filtering than conventional ST and VD methods. In the cardiac case, it was observed that ST velocity estimation is more affected by low signal-to-noise (SNR) than VD. However, with sufficient SNR the in vivo results indicated that a more robust angle-independent blood velocity estimator is obtained using compounded speckle tracking compared with conventional ST and VD methods. PMID:26470038

  5. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy.

    PubMed

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T; Chi, Miaofang; Kravchenko, Ivan; Fowlkes, Jason; Rouleau, Christopher M; Geohegan, David B; Xiao, Kai

    2016-04-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically thin electronics and optoelectronics because of their diverse functionalities. Although heterostructures consisting of different 2D materials with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) epitaxy, constructing heterostructures from layered semiconductors with large lattice misfits remains challenging. We report the growth of 2D GaSe/MoSe2 heterostructures with a large lattice misfit using two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between the two layers, forming a periodic superlattice. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructures at the crystal interface. Such vertically stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photogenerated charge carriers between layers, resulting in a gate-tunable photovoltaic response. These GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells. PMID:27152356

  6. Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems.

    PubMed

    Migliorini, Davide; Nattino, Francesco; Kroes, Geert-Jan

    2016-02-28

    The fundamental understanding of molecule-surface reactions is of great importance to heterogeneous catalysis, motivating many theoretical and experimental studies. Even though much attention has been dedicated to the dissociative chemisorption of N2 on tungsten surfaces, none of the existing theoretical models has been able to quantitatively reproduce experimental reaction probabilities for the sticking of N2 to W(110). In this work, the dissociative chemisorption of N2 on W(110) has been studied with both static electronic structure and ab initio molecular dynamics (AIMD) calculations including the surface temperature effects through surface atom motion. Calculations have been performed using density functional theory, testing functionals that account for the long range van der Waals (vdW) interactions, which were previously only considered in dynamical calculations within the static surface approximation. The vdW-DF2 functional improves the description of the potential energy surface for N2 on W(110), returning less deep molecular adsorption wells and a better ratio between the barriers for the indirect dissociation and the desorption, as suggested by previous theoretical work and experimental evidence. Using the vdW-DF2 functional less trapping-mediated dissociation is obtained compared to results obtained with standard semi-local functionals such as PBE and RPBE, improving agreement with experimental data at E(i) = 0.9 eV. However, at E(i) = 2.287 and off-normal incidence, the vdW-DF2 AIMD underestimates the experimental reaction probabilities, showing that also with the vdW-DF2 functional the N2 on W(110) interaction is not yet described with quantitative accuracy. PMID:26931713

  7. Fouling of the cooling surfaces in biofuel-fired fluidized bed boilers

    SciTech Connect

    Peltola, K.; Hiltunen, M.; Blomqvist, J.P.; Skrifvars, B.J.; Kurkela, J.; Latva-Somppi, J.; Kauppinen, E.I.

    1999-07-01

    Fluidized bed combustion has the capability of burning low-grade fuels effectively. These fuels include wood, wood wastes and agrobiofuels, as well as demolition wood and recycled fuels. However, biofuel combustion has occasionally suffered, e.g., from bed material sintering and fouling of superheaters and other cooling surfaces. These symptoms have restricted the wide utilization of new biofuels and energy fractions of material recycling. The fouling tendency of fuels is not dependent on their ash content only. More important factors are the composition of the ash formed in the combustion and the ash mineral reactions. The mechanisms of the deposit formation, origin of ash compounds and their vaporization were studied in cooperation with the Technical Research Centre of Finland (VTT) and Aebo Akademi University. Deposits on tube heat exchangers were collected by using a temperature controlled deposit probe. Short probe tests were used for studying the deposit at the initial state of formation. The formation mechanisms of ash particles and deposits were studied with measurements of fly ash particle size distribution by VTT. The impaction of partly molten particles is anticipated to cause drastic fouling. Aebo Akademi University studied the ash reactions with their novel ash predictor, where the elementary composition of the fuel ash was used for equilibrium calculations. The tests were carried out at a 66 MW{sub th} BFB boiler firing wood chips, bark and saw dust as the main fuels and co-firing green forest residue, chipboard and peat. Peat firing tests were carried out to find out the effect of silicate minerals in ash as well as the effect of sulfur on deposition.

  8. On the differential properties of internal magnetic field models at the Earth's surface and at satellite altitudes

    NASA Astrophysics Data System (ADS)

    Webers, Wigor A.

    2007-03-01

    The inverse theory of potential fields shows that the correspondence between the internal magnetic field of the Earth and its field sources is unique when the potential field is known in all points of the three-dimensional space including all points of the source region (cp., e.g. Diesselhorst, H., 1939. Magnetische Felder und Kräfte. Johann Ambrosius Barth Verlag, Leipzig). Thus, to determine the sources of the field it is not sufficient to know the potential field in the space external to the sources. Moreover, field models derived from finite sets of potential field observations emphasize different source properties because of measurement errors. In this study, I argue that improved internal field models can be developed from multi-altitude magnetic observations by imposing more effective constraints on the poorly conditioned downward continuation problem. In particular, the convergence behaviour of spherical harmonic field models can be used to improve the downward continuation of the higher truncation index terms. A high quality approximation of the field continuation is essential when the field models are interpreted for relatively small field contributions such as from the lithospheric sources. The relations between the potential field and its sources including the problems of potential field continuations - upward and downward - are governed by the theory of ill-posed inverse problems (cp., e.g. Anger, G., 1990. Inverse Problems in Differential Equations. Akademie/Plenum Press, Berlin/London; Anger, G., Gorenflo, R., Jochmann, H., Moritz, H., Webers, W. (Eds.), 1993. Inverse Problems: Principles and Applications in Geophysics, Technology, and Medicine. Akademie, Berlin; Huestis, S.P., Parker, R.L., 1979. Upward and downward continuations as inverse problems. Geophys. J. R. Astr. Soc. 57, 171-188; Rösler, R., 1981. Über die Fehlerfortpflanzung bei Potentialfeldtransformationen. Gerlands Beitr. Gephys. 90, 47-57).

  9. Grundsätze über die Anlagen neuer Sternwarten mit Beziehung auf die Sternwarte der Universität Göttingen. Von Georg Heinrich Borheck

    NASA Astrophysics Data System (ADS)

    Beuermann, Klaus; Borheck, Georg Heinrich

    Die Göttinger Sternwarte, Wirkungsstätte des berühmten Gelehrten Carl Friedrich Gauß, ist ein bedeutendes Baudenkmal. Im Jahre 2005 wird sie gemeinsam von der Georg-August-Universität und der Akademie der Wissenschaften zu Göttingen renoviert, um dann als repräsentatives Gebäude der Universität und Arbeitsstätte der Akademie zu dienen. Die Nutzung der historischen Räume für Ausstellungen macht diesen imposanten Bau erstmals der Öffentlichkeit zugänglich. Die Sternwarte war bei ihrer Errichtung vor 200 Jahren ein nach seinerzeit neuesten wissenschaftlichen Erkenntnissen konzipierter Bau, der die Universität Göttingen in eine der vordersten Stellen Europa rückte. Auch aufgrund ihrer Architektur ist sie ein großer Wurf des Göttinger Universitätsbaumeisters Georg Heinrich Borheck. Durch die Kriegswirren der Napoleonischen Zeit zerschlug sich Borhecks Versuch einer Publikation seiner Beschreibung des Baus der Göttinger Sternwarte 1805. Doch seine Schrift ist auch heute noch aktuell und wird mit diesem Band erstmals einer breiten Öffentlichkeit zugängig gemacht. Er zeigt die Grundsätze, nach denen damals öffentliche Bauten konzipiert wurden, erläutert die Bedeutung des Baus aus kunst- und wissenschaftshistorischer Sicht und informiert über die Pläne zur Restaurierung der Sternwarte in einem separaten Beitrag und im Geleitwort des Präsidenten der Georg-August Universität Prof. Dr. Dr. h. c. Kurt von Figura.

  10. EDITORIAL: Van der Waals interactions in advanced materials, in memory of David C Langreth Van der Waals interactions in advanced materials, in memory of David C Langreth

    NASA Astrophysics Data System (ADS)

    Hyldgaard, Per; Rahman, Talat S.

    2012-10-01

    The past decade has seen a dramatic rise in interest in exploring the role that van der Waals (vdW) or dispersion forces play in materials and in material behavior. Part of this stems from the obvious fact that vdW interactions (and other weak forces, such as Casimir) underpin molecular recognition, i.e., nature's approach to search for a match between genes and anti-genes and hence enable biological function. Less obvious is the recognition that vdW interactions affect a multitude of properties of a vast variety of materials in general, some of which also have strong technological applications. While for two atom- or orbital-sized material fragments the dispersive contributions to binding are small compared to those from the better known forms (ionic, covalent, metallic), those between sparse materials (spread over extended areas) can be of paramount importance. For example, an understanding of binding in graphite cannot arise solely from a study of the graphene layers individually, but also requires insight from inter-sheet graphene vdW bonding. It is the extended-area vdW bonding that provides sufficient cohesion to make graphite a robust, naturally occurring material. In fact, it is the vdW-bonded graphite, and not the all-covalently bonded diamond, that is the preferred form of pure carbon under ambient conditions. Also important is the understanding that vdW attraction can attain a dramatic relevance even if the material fragments, the building blocks, are not necessarily parallel from the outset or smooth when viewed in isolation (such as a graphene sheet or a carbon nanotube). This can happen if the building blocks have some softness and flexibility and allow an internal relative alignment to emerge. The vdW forces can then cause increasingly larger parts of the interacting fragments to line up at sub-nanometer separations and thus beget more areas with a sizable vdW bonding contribution. The gecko can scale a wall because it can bring its flexible hairs

  11. Specific argonautes selectively bind small RNAs derived from potato spindle tuber viroid and attenuate viroid accumulation in vivo.

    PubMed

    Minoia, Sofia; Carbonell, Alberto; Di Serio, Francesco; Gisel, Andreas; Carrington, James C; Navarro, Beatriz; Flores, Ricardo

    2014-10-01

    The identification of viroid-derived small RNAs (vd-sRNAs) of 21 to 24 nucleotides (nt) in plants infected by viroids (infectious non-protein-coding RNAs of just 250 to 400 nt) supports their targeting by Dicer-like enzymes, the first host RNA-silencing barrier. However, whether viroids, like RNA viruses, are also targeted by the RNA-induced silencing complex (RISC) remains controversial. At the RISC core is one Argonaute (AGO) protein that, guided by endogenous or viral sRNAs, targets complementary RNAs. To examine whether AGO proteins also load vd-sRNAs, leaves of Nicotiana benthamiana infected by potato spindle tuber viroid (PSTVd) were agroinfiltrated with plasmids expressing epitope-tagged versions of AGO1, AGO2, AGO3, AGO4, AGO5, AGO6, AGO7, AGO9, and AGO10 from Arabidopsis thaliana. Immunoprecipitation analyses of the agroinfiltrated halos revealed that all AGOs except AGO6, AGO7, and AGO10 associated with vd-sRNAs: AGO1, AGO2, and AGO3 preferentially with those of 21 and 22 nt, while AGO4, AGO5, and AGO9 additionally bound those of 24 nt. Deep-sequencing analyses showed that sorting of vd-sRNAs into AGO1, AGO2, AGO4, and AGO5 depended essentially on their 5'-terminal nucleotides, with the profiles of the corresponding AGO-loaded vd-sRNAs adopting specific hot spot distributions along the viroid genome. Furthermore, agroexpression of AGO1, AGO2, AGO4, and AGO5 on PSTVd-infected tissue attenuated the level of the genomic RNAs, suggesting that they, or their precursors, are RISC targeted. In contrast to RNA viruses, PSTVd infection of N. benthamiana did not affect miR168-mediated regulation of the endogenous AGO1, which loaded vd-sRNAs with specificity similar to that of its A. thaliana counterpart. Importance: To contain invaders, particularly RNA viruses, plants have evolved an RNA-silencing mechanism relying on the generation by Dicer-like (DCL) enzymes of virus-derived small RNAs of 21 to 24 nucleotides (nt) that load and guide Argonaute (AGO) proteins to

  12. How to Communicate Near Earth Objects with the Public - Klet Observatory Experience

    NASA Astrophysics Data System (ADS)

    Ticha, Jana; Tichy, Milos; Kocer, Michal

    2015-08-01

    Near-Earth Object (NEO) research is counted among the most popular parts of communicating astronomy with the public. Increasing research results in the field of Near-Earth Objects as well as impact hazard investigations cause growing interest among general public and media. Furthermore NEO related issues have outstanding educational value. So thus communicating NEO detection, NEO characterization, possible impact effects, space missions to NEOs, ways of mitigation and impact warnings with the public and media belong to the most important tasks of scientists and research institutions.Our institution represents an unique liaison of the small professional research institution devoted especially to NEO studies (the Klet Observatory, Czech Republic) and the educational and public outreach branch (the Observatory and Planetarium Ceske Budejovice, Czech Republic). This all has been giving us an excellent opportunity for bringing NEO information to wider audience. We have been obtaining a wide experience in communicating NEOs with the public more than twenty years.There is a wide spectrum of public outreach tools aimed to NEO research and hazard. As the most useful ones we consider two special on-line magazines (e-zins) devoted to asteroids (www.planetky.cz) and comets (www.komety.cz) in Czech language, educational multimedia presentations for schools at different levels in planetarium, summer excursions for wide public just at the Klet Observatory on the top of the Klet mountain, public lectures, meetings and exhibitions. It seems to be very contributing and favoured by public to have opportunities for more or less informal meetings just with NEO researchers from time to time. Very important part of NEO public outreach consists of continuous contact with journalists and media including press releases, interviews, news, periodical programs. An increasing role of social media is taken into account through Facebook and Twitter profiles.The essential goal of all mentioned NEO

  13. Mycorrhizal symbiosis and local adaptation in Aster amellus: a field transplant experiment.

    PubMed

    Pánková, Hana; Raabová, Jana; Münzbergová, Zuzana

    2014-01-01

    Many plant populations have adapted to local soil conditions. However, the role of arbuscular mycorrhizal fungi is often overlooked in this context. Only a few studies have used reciprocal transplant experiments to study the relationships between soil conditions, mycorrhizal colonisation and plant growth. Furthermore, most of the studies were conducted under controlled greenhouse conditions. However, long-term field experiments can provide more realistic insights into this issue. We conducted a five-year field reciprocal transplant experiment to study the relationships between soil conditions, arbuscular mycorrhizal fungi and plant growth in the obligate mycotrophic herb Aster amellus. We conducted this study in two regions in the Czech Republic that differ significantly in their soil nutrient content, namely Czech Karst (region K) and Ceske Stredohori (region S). Plants that originated from region S had significantly higher mycorrhizal colonisation than plants from region K, indicating that the percentage of mycorrhizal colonisation has a genetic basis. We found no evidence of local adaptation in Aster amellus. Instead, plants from region S outperformed the plants from region K in both target regions. Similarly, plants from region S showed more mycorrhizal colonisation in all cases, which was likely driven by the lower nutrient content in the soil from that region. Thus, plant aboveground biomass and mycorrhizal colonisation exhibited corresponding differences between the two target regions and regions of origin. Higher mycorrhizal colonisation in the plants from region with lower soil nutrient content (region S) in both target regions indicates that mycorrhizal colonisation is an adaptive trait. However, lower aboveground biomass in the plants with lower mycorrhizal colonisation suggests that the plants from region K are in fact maladapted by their low inherent mycorrhizal colonization. We conclude that including mycorrhizal symbiosis in local adaptation studies

  14. Does Multi-Segment Rupture Occur on the Wasatch Fault Zone?

    NASA Astrophysics Data System (ADS)

    Duross, C. B.

    2006-12-01

    The Wasatch fault zone (WFZ) is one of the most-studied normal faults in the Basin and Range Province, but the potential for multi-segment ruptures (MSRs) among its segments is poorly understood. Evaluating the characteristics of surface faulting along the WFZ, including whether paleoseismic data support the possibility of MSRs between adjacent segments, is an important step in understanding normal-fault hazards and improving earthquake-probability studies. Vertical-displacement (VD) data from 16 paleoseismic sites on the central WFZ segments (Brigham City to Levan) indicate a tendency for single-segment ruptures (SSRs), but do not preclude the possibility of MSRs. The VD observations range from 0.5-0.8 to 4.7 m, and the mean VD per earthquake is 2.1±0.97 m (1 sigma), based on 35 measurements. The largest VDs along the WFZ correspond well with the maximum displacements predicted from a displacement - surface-rupture-length (D-SRL) regression for normal faults. However, 86-90% of the WFZ VDs are larger than the average displacements predicted by D-SRL regressions for normal- and all-fault types. When normalized by segment length, over 70% of the VD data fit within a half- ellipse-shaped slip envelope that shows VD decreasing from a maximum of 1.8-3.4 m near the segment centers to ~0.8-2.1 m near the segment ends. Although the VD data support SSRs, several anomalously large VDs near the ends of the segments suggest fault ruptures at least 20 km longer than the mapped segment lengths. Evaluating the potential for MSRs among WFZ paleoearthquakes requires quantifying the uncertainty in the timing of individual events, similarity in the timing of events on adjacent segments (low to high MSR potential), and quality of supporting chronological data (low to high paleoseismic-event confidence). On the four central- most segments (Brigham City to Provo), existing paleoseismic data suggest the possibility of six MSR pairs among 16 post-6500 cal yr B.P. earthquakes. Among the

  15. Therapeutic evaluation of sorafenib for hepatocellular carcinoma using contrast-enhanced ultrasonography: Preliminary result

    PubMed Central

    SHIOZAWA, KAZUE; WATANABE, MANABU; IKEHARA, TAKASHI; KOGAME, MICHIO; KIKUCHI, YOSHINORI; IGARASHI, YOSHINORI; SUMINO, YASUKIYO

    2016-01-01

    The present study aimed to determine the usefulness of contrast-enhanced ultrasonography (CEUS) with Sonazoid in evaluating the therapeutic response to sorafenib for hepatocellular carcinoma (HCC). In total, 26 patients with advanced HCC who received sorafenib and were followed up by CEUS were enrolled in the present study. CEUS was performed prior to and within 2–4 weeks of treatment, and the images of the target lesion in the post-vascular phase with a re-injection method were analyzed. The presence (+) or absence (−) of intratumoral necrosis and the intratumoral vascular architecture on micro-flow imaging (MFI) were compared prior to and subsequent to treatment. Target lesions that exhibited non-enhancement after re-injection were considered to indicate intratumoral necrosis. The intratumoral vascular architecture was classified into three groups, as follows: Vd, the intratumoral vessels visually narrowed or decreased; Vnc, the vessels remained unchanged; and Vi, the vessels were thickened or increased. Survival curves were estimated using the Kaplan-Meier method and compared using the log rank test between the intratumoral necrosis (+) and (−) groups, and among the Vd, Vnc and Vi groups. P<0.05 was considered to indicate a statistically significant difference. The number of patients in the intratumoral necrosis (+) and (−) groups was 8 and 18 patients, respectively, and the median survival time (MST) was 7.2 months [95% confidence interval (CI), 2.2–12.2] and 9.5 months (95% CI, 5.1–13.8), respectively (P=0.44). The MFI findings were observed in 11 patients in the Vd group, 10 patients in the Vnc group and 5 patients in the Vi group. The MSTs in the Vd, Vnc and Vi groups were 15.6 months (95% CI, 5.0–23.3), 11.0 months (95% CI, 3.5–17.6) and 3.6 months (95% CI: 1.2–6.0), respectively. The P-value for the differences between the Vd and Vnc groups, Vd and Vi groups, and Vnc and Vi groups were 0.78, 0.016 and 0.047, respectively, which indicated

  16. Vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 clusters

    NASA Astrophysics Data System (ADS)

    Nimlos, M. R.; Young, M. A.; Bernstein, E. R.; Kelley, D. F.

    1989-11-01

    The first excited electronic state (S1) vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 van der Waals (vdW) clusters have been studied using molecular jet and time resolved emission spectroscopic techniques. The rates of intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) as functions of vibrational energy are reported for both clusters. For vibrational energy in excess of the cluster binding energy, both clusters are observed to dissociate. The dispersed emission spectra of these clusters demonstrate that aniline(Ar)1 dissociates to all energetically accessible bare molecule states and that aniline(CH4)1 dissociates selectively to only the bare molecule vibrationless state. The emission kinetics show that in the aniline(Ar)1 case, the initially excited states have nanosecond lifetimes, and intermediate cluster states have very short lifetimes. In contrast, the initially excited aniline(CH4)1 states and other intermediate vibrationally excited cluster states are very short lived (<100 ps), and the intermediate cluster 00 state is observed. These results can be understood semiquantitatively in terms of an overall serial IVR/VP mechanism which consists of the following: (1) the rates of chromophore to vdW mode IVR are given by Fermi's golden rule, and the density of vdW vibrational states is the most important factor in determining the relative [aniline(Ar)1 vs aniline(CH4)1] rates of IVR; (2) IVR among the vdW modes is rapid; and (3) VP rates can be calculated by a restricted vdW mode phase space Rice-Ramsberger-Kassel-Marcus theory. Since the density of vdW states is three orders of magnitude greater for aniline(CH4)1 than aniline(Ar)1 at 700 cm-1, the model predicts that IVR is slow and rate limiting in aniline(Ar)1, whereas VP is slow and rate limiting in aniline(CH4)1. The agreement of these predictions with the experimental results is very good and is discussed in detail.

  17. Vitamin D Attenuates Kidney Fibrosis via Reducing Fibroblast Expansion, Inflammation, and Epithelial Cell Apoptosis.

    PubMed

    Arfian, Nur; Muflikhah, Khusnul; Soeyono, Sri Kadarsih; Sari, Dwi Cahyani Ratna; Tranggono, Untung; Anggorowati, Nungki; Romi, Muhammad Mansyur

    2016-01-01

    Kidney fibrosis is the common final pathway of chronic kidney diseases (CKD). It is characterized by myofibroblast formation, inflammation, and epithelial architecture damage. Vitamin D is known as a renoprotective agent, although the precise mechanism is not well understood. This study aimed to elucidate the effect of vitamin D in fibroblast expansion, inflammation, and apoptosis in kidney fibrosis. We performed unilateral ureteral obstruction (UUO) in male Swiss-Webster background mice (3 months, 30-40 grams) to induce kidney fibrosis. The mice (n=25) were divided into five groups: UUO, 3 groups treated with different oral vitamin D doses (0.125 µg/kg (UUO+VD1), 0.25 µg/kg (UUO+VD2), and 0.5 µg/kg (UUO+VD3), and a Sham operation (SO) group with ethanol 0.2% supplementation. We sacrificed the mice on day14 after the operation and harvested the kidney. We made paraffin sections for histological analysis. Tubular injury and fibrosis were quantified based on periodic acid-Schiff (PAS) and Sirius Red (SR) staining. Immunostaining was done for examination of myofibroblasts (αSMA), fibroblasts (PDGFRβ), TLR4, and apoptosis (TUNEL). We did RNA extraction and cDNA for Reverse transcriptase PCR (RT-PCR) experiment for measuring MCP-1, ICAM-1, TLR4, and collagen 1 expression. TGFβ1 level was quantified using ELISA. We observed a significantly lower levels of fibrosis (p<0.001), tubular injury scores (p<0.001), and myofibroblast areas (p<0.001) in the groups treated with vitamin D compared with the UUO group. The TGFβ1 levels and the fibroblast quantifications were also significantly lower in the former group. However, we did not find any significant difference among the various vitamin D-treated groups. Concerning the dose-independent effect, we only compared the UUO+VD-1 group with SO group and found by TUNEL assay that UUO+VD-1 had a significantly lower epithelial cell apoptosis. RT-PCR analysis showed lower expression of collagen1, as well as inflammation

  18. First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime

    NASA Astrophysics Data System (ADS)

    Sun, Huayang; Kang, Dongdong; Dai, Jiayu; Ma, Wen; Zhou, Liangyuan; Zeng, Jiaolong

    2016-03-01

    The equation of states (EOS) and electronic structures of argon with temperatures from 0.02 eV to 3 eV and densities from 0.5 g/cm3 to 5.5 g/cm3 are calculated using the pair potential and many-body potential molecular dynamics and the density functional theory (DFT) molecular dynamics with van der Waals (vdW) corrections. First-principles molecular dynamics is implemented above 2.0 g/cm3. For the cases of low densities below 3 g/cm3, we performed pair potential molecular dynamics in order to obtain the ionic configurations, which are used in density functional theory to calculate the EOS and electronic structures. We checked the validity of different methods at different densities and temperatures, showing their behaviors by comparing EOS. DFT without vdW correction works well above 1 eV and 3.5 g/cm3. Below 1 eV and 2.0 g/cm3, it overestimates the pressure apparently and results in incorrect behaviors of the internal energy. With vdW corrections, the semi-empirical force-field correction (DFT-D2) method gives consistent results in the whole density and temperature region, and the vdW density functional (vdW-DF2) method gives good results below 2.5 g/cm3, but it overestimates the pressure at higher densities. The interactions among the atoms are overestimated by the pair potential above 1 eV, and a temperature dependent scaled pair potential can be used to correct the ionic configurations of the pair potential up to 3 eV. The comparisons between our calculations and the experimental multi-shock compression results show that the Hugoniot line of DFT-D2 and DFT tends to give larger pressure than the results of the self-consistent fluid variational theory, and the difference increases with the density. The electronic energy gap exists for all our cases up to 5.5 g/cm3 and 1 eV. The effect of vdW interactions on the electronic structures are also discussed.

  19. Design and rationale of a multicentre, randomised, double-blind, placebo-controlled clinical trial to evaluate the effect of vitamin D on ventricular remodelling in patients with anterior myocardial infarction: the VITamin D in Acute Myocardial Infarction (VITDAMI) trial

    PubMed Central

    Tuñón, José; González-Hernández, Ignacio; Llanos-Jiménez, Lucía; Alonso-Martín, Joaquín; Escudier-Villa, Juan M; Tarín, Nieves; Cristóbal, Carmen; Sanz, Petra; Pello, Ana M; Aceña, Álvaro; Carda, Rocío; Orejas, Miguel; Tomás, Marta; Beltrán, Paula; Calero Rueda, Marta; Marcos, Esther; Serrano-Antolín, José María; Gutiérrez-Landaluce, Carlos; Jiménez, Rosa; Cabezudo, Jorge; Curcio, Alejandro; Peces-Barba, Germán; González-Parra, Emilio; Muñoz-Siscart, Raquel; González-Casaus, María Luisa; Lorenzo, Antonio; Huelmos, Ana; Goicolea, Javier; Ibáñez, Borja; Hernández, Gonzalo; Alonso-Pulpón, Luis M; Farré, Jerónimo; Lorenzo, Óscar; Mahíllo-Fernández, Ignacio; Egido, Jesús

    2016-01-01

    Introduction Decreased plasma vitamin D (VD) levels are linked to cardiovascular damage. However, clinical trials have not demonstrated a benefit of VD supplements on left ventricular (LV) remodelling. Anterior ST-elevation acute myocardial infarction (STEMI) is the best human model to study the effect of treatments on LV remodelling. We present a proof-of-concept study that aims to investigate whether VD improves LV remodelling in patients with anterior STEMI. Methods and analysis The VITamin D in Acute Myocardial Infarction (VITDAMI) trial is a multicentre, randomised, double-blind, placebo-controlled trial. 144 patients with anterior STEMI will be assigned to receive calcifediol 0.266 mg capsules (Hidroferol SGC)/15 days or placebo on a 2:1 basis during 12 months. Primary objective: to evaluate the effect of calcifediol on LV remodelling defined as an increase in LV end-diastolic volume ≥10% (MRI). Secondary objectives: change in LV end-diastolic and end-systolic volumes, ejection fraction, LV mass, diastolic function, sphericity index and size of fibrotic area; endothelial function; plasma levels of aminoterminal fragment of B-type natriuretic peptide, galectin-3 and monocyte chemoattractant protein-1; levels of calcidiol (VD metabolite) and other components of mineral metabolism (fibroblast growth factor-23 (FGF-23), the soluble form of its receptor klotho, parathormone and phosphate). Differences in the effect of VD will be investigated according to the plasma levels of FGF-23 and klotho. Treatment safety and tolerability will be assessed. This is the first study to evaluate the effect of VD on cardiac remodelling in patients with STEMI. Ethics and dissemination This trial has been approved by the corresponding Institutional Review Board (IRB) and National Competent Authority (Agencia Española de Medicamentos y Productos Sanitarios (AEMPS)). It will be conducted in accordance with good clinical practice (International Council for Harmonisation of

  20. Abnormal bone mineral density and bone turnover marker expression profiles in patients with primary spontaneous pneumothorax

    PubMed Central

    Yu, Lixin; Hou, Shengcai; Hu, Bin; Zhao, Liqiang; Miao, Jinbai; Wang, Yang; Li, Tong; Zhang, Zhenkui; You, Bin; Pang, Baosen; Liang, Yufang; Zhao, Yi; Hao, Wei

    2016-01-01

    Background To examine the bone mineral density (BMD) and the role of bone biomarkers, including bone formation marker procollagen type I aminoterminal propeptide (PINP) and N-terminal midmolecule fragment osteocalcin (N-MID), bone resorption marker b-C-telopeptides of type I collagen (b-CTX) and tartrate-resistant acid phosphatase 5b (TRACP5b) in the pathogenesis of PSP. Methods Eighty-three consecutive primary spontaneous pneumothorax (PSP) patients (PSP group) and 87 healthy individuals (control group) were enrolled in this study. General data, including gender, age, height, weight, and body mass index (BMI), were recorded. Dual-energy X-ray absorptiometry, electrochemiluminescence immunoassay (ECLIA), and ELISA were used to evaluate bone mineral density and expression levels of bone metabolism markers, including PINP, b-CTX, TRACP5b, N-MID, and 25-hydroxyvitamin D (25-OH VD). Results Mean height was significantly greater in the PSP group compared with the control group, whereas weight and BMI were lower. Patients in the PSP group had significantly lower average bone mineral density, which mainly manifested as osteopenia (11/12, 91.7%); however, only one patient (8.3%) developed osteoporosis. Serum overexpression of PINP, b-CTX, TRACP5b, and N-MID were found in PSP patients. Expression of 25-OH VD was low in PSP patients. Bone resorption markers showed positive linear relationships with bone formation markers in all participants; whereas only TRACP5b expression negatively correlated with 25-OH VD. Expression levels of all bone turnover markers negatively correlated with BMI. Regression analysis identified risk factors of PSP as age, height, weight, and TRACP5b and 25-OH VD expression levels; whereas gender and PINP, b-CTX, and N-MID expression levels were not significantly associated with the onset of PSP. Conclusions It had lower bone mineral density in PSP patients. Bone formation marker PINP, N-MID and bone resorption marker b-CTX, TRACP5b were upregulated in

  1. Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization

    PubMed Central

    Wang, Junmei; Tingjun, Hou

    2011-01-01

    Molecular mechanical force field (FF) methods are useful in studying condensed phase properties. They are complementary to experiment and can often go beyond experiment in atomic details. Even a FF is specific for studying structures, dynamics and functions of biomolecules, it is still important for the FF to accurately reproduce the experimental liquid properties of small molecules that represent the chemical moieties of biomolecules. Otherwise, the force field may not describe the structures and energies of macromolecules in aqueous solutions properly. In this work, we have carried out a systematic study to evaluate the General AMBER Force Field (GAFF) in studying densities and heats of vaporization for a large set of organic molecules that covers the most common chemical functional groups. The latest techniques, such as the particle mesh Ewald (PME) for calculating electrostatic energies, and Langevin dynamics for scaling temperatures, have been applied in the molecular dynamics (MD) simulations. For density, the average percent error (APE) of 71 organic compounds is 4.43% when compared to the experimental values. More encouragingly, the APE drops to 3.43% after the exclusion of two outliers and four other compounds for which the experimental densities have been measured with pressures higher than 1.0 atm. For heat of vaporization, several protocols have been investigated and the best one, P4/ntt0, achieves an average unsigned error (AUE) and a root-mean-square error (RMSE) of 0.93 and 1.20 kcal/mol, respectively. How to reduce the prediction errors through proper van der Waals (vdW) parameterization has been discussed. An encouraging finding in vdW parameterization is that both densities and heats of vaporization approach their “ideal” values in a synchronous fashion when vdW parameters are tuned. The following hydration free energy calculation using thermodynamic integration further justifies the vdW refinement. We conclude that simple vdW parameterization

  2. Dynamical and thermal problems in vortex development and movement. Part II: Generalized slantwise vorticity development

    NASA Astrophysics Data System (ADS)

    Wu, Guoxiong; Zheng, Yongjun; Liu, Yimin

    2013-02-01

    The development of vertical vorticity under adiabatic condition is investigated by virtue of the view of potential vorticity and potential temperature (PV- θ) and from a Lagrangian perspective. A new concept of generalized slantwise vorticity development (GSVD) is introduced for adiabatic condition. The GSVD is a coordinate independent framework of vorticity development (VD), which includes slantwise vorticity development (SVD) when a particle is sliding down the concave slope or up the convex slope of a sharply tilting isentropic surface under stable or unstable condition. The SVD is a special VD for studying the severe weather systems with rapid development of vertical vorticity. In addition, the GSVD clarifies VD and SVD. The criteria for VD and SVD demonstrate that the demand for SVD is much more restricted than the demand for VD. When an air parcel is moving down the concave slope or up the convex slope of a sharply tilting isentropic surface in a stable stratified atmosphere with its stability decreasing, or in an unstable atmosphere with its stability increasing, i.e., its stability θ z approaches zero, its vertical vorticity can develop rapidly if its C D is decreasing. The theoretical results are employed to analyze a Tibetan Plateau (TP) vortex (TPV), which appeared over the TP, then slid down and moved eastward in late July 2008, resulting in heavy rainfall in Sichuan Province and along the middle and lower reaches of the Yangtze River. The change of PV2 contributed to the intensification of the TPV from 0000 to 0600 UTC 22 July 2008 when it slid upward on the upslope of the northeastern edge of the Sichuan basin, since the changes in both horizontal vorticity η s and baroclinity θ s have positive effects on the development of vertical vorticity. At 0600 UTC 22 July 2008, the criterion for SVD at 300 K isentropic surface is satisfied, meaning that SVD occurred and contributed significantly to the development of vertical vorticity. The appearance of

  3. First-Principles Studies of Hydrostatic and Uniaxial Compression of a New Energetic Material - Energetic Nitrate Ester

    NASA Astrophysics Data System (ADS)

    Conroy, M. W.; Landerville, A. C.; Oleynik, I. I.; White, C. T.

    2009-12-01

    Density functional theory (DFT) calculations with an empirical van der Waals (vdW) correction were performed on a new energetic material (EM), a nitrate ester that was recently synthesized by Chavez et al. [Angew. Chem. Int. Ed. 47, 8307 (2008)]. This EM was shown to have physical properties superior to another nitrate ester, PETN. The equilibrium structure was calculated by vdW-DFT in excellent agreement with experiment (to within about 0.6% of the equilibrium volume of the unit cell). From the hydrostatic-compression simulation, the isothermal equation of state and bulk modulus was predicted prior to any known experimental results. In addition, uniaxial compressions were simulated in the <100>, <010>, <001>, <110>, <101>, <011>, and <111> Indirections to examine the anisotropic quality of the constitutive relationships. The calculated physical properties of the nitrate ester at extreme conditions are compared with other important EMs.

  4. First-principles studies of hydrostatic and uniaxial compression of a new energetic material -- an energetic nitrate ester

    NASA Astrophysics Data System (ADS)

    Conroy, Michael; Landerville, Aaron; Oleynik, Ivan; White, Carter

    2009-06-01

    Density functional theory calculations with an empirical vdW correction were performed on a new energetic material (EM), a nitrate ester, that was recently synthesized by Chavez et al. [Angew. Chem. Int. Ed. 47, 8307 (2008)]. This EM was shown to have physical properties superior to another nitrate ester, PETN. The equilibrium structure was calculated by vdW-DFT in excellent agreement with experiment (to within about 0.1% of the equilibrium volume of the unit cell). From the hydrostatic-compression simulation, the isothermal EOS and bulk modulus were predicted prior to any known experimental results. In addition, uniaxial compressions were simulated in the <100>, <010>, <001>, <110>, <101>, <011>, and <111> directions to examine the anisotropic quality of the constitutive relationships. The calculated physical properties of the nitrate ester at extreme conditions are compared with other important energetic materials.

  5. Room-temperature ferroelectricity in CuInP2S6 ultrathin flakes.

    PubMed

    Liu, Fucai; You, Lu; Seyler, Kyle L; Li, Xiaobao; Yu, Peng; Lin, Junhao; Wang, Xuewen; Zhou, Jiadong; Wang, Hong; He, Haiyong; Pantelides, Sokrates T; Zhou, Wu; Sharma, Pradeep; Xu, Xiaodong; Ajayan, Pulickel M; Wang, Junling; Liu, Zheng

    2016-01-01

    Two-dimensional (2D) materials have emerged as promising candidates for various optoelectronic applications based on their diverse electronic properties, ranging from insulating to superconducting. However, cooperative phenomena such as ferroelectricity in the 2D limit have not been well explored. Here, we report room-temperature ferroelectricity in 2D CuInP2S6 (CIPS) with a transition temperature of ∼320 K. Switchable polarization is observed in thin CIPS of ∼4 nm. To demonstrate the potential of this 2D ferroelectric material, we prepare a van der Waals (vdW) ferroelectric diode formed by CIPS/Si heterostructure, which shows good memory behaviour with on/off ratio of ∼100. The addition of ferroelectricity to the 2D family opens up possibilities for numerous novel applications, including sensors, actuators, non-volatile memory devices, and various vdW heterostructures based on 2D ferroelectricity. PMID:27510418

  6. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

    PubMed

    Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A; Tkatchenko, Alexandre

    2016-03-11

    Recent experiments on noncovalent interactions at the nanoscale have challenged the basic assumptions of commonly used particle- or fragment-based models for describing van der Waals (vdW) or dispersion forces. We demonstrate that a qualitatively correct description of the vdW interactions between polarizable nanostructures over a wide range of finite distances can only be attained by accounting for the wavelike nature of charge density fluctuations. By considering a diverse set of materials and biological systems with markedly different dimensionalities, topologies, and polarizabilities, we find a visible enhancement in the nonlocality of the charge density response in the range of 10 to 20 nanometers. These collective wavelike fluctuations are responsible for the emergence of nontrivial modifications of the power laws that govern noncovalent interactions at the nanoscale. PMID:26965622

  7. Radiation Dose-Volume Effects in the Stomach and Small Bowel

    SciTech Connect

    Kavanagh, Brian D.; Pan, Charlie C.; Dawson, Laura A.; Das, Shiva K.; Li, X. Allen; Ten Haken, Randall K.; Miften, Moyed

    2010-03-01

    Published data suggest that the risk of moderately severe (>=Grade 3) radiation-induced acute small-bowel toxicity can be predicted with a threshold model whereby for a given dose level, D, if the volume receiving that dose or greater (VD) exceeds a threshold quantity, the risk of toxicity escalates. Estimates of VD depend on the means of structure segmenting (e.g., V15 = 120 cc if individual bowel loops are outlined or V45 = 195 cc if entire peritoneal potential space of bowel is outlined). A similar predictive model of acute toxicity is not available for stomach. Late small-bowel/stomach toxicity is likely related to maximum dose and/or volume threshold parameters qualitatively similar to those related to acute toxicity risk. Concurrent chemotherapy has been associated with a higher risk of acute toxicity, and a history of abdominal surgery has been associated with a higher risk of late toxicity.

  8. Coating effect of electrospun nanofibers of Nb-doped TiO2 mixed in photoelectrode of dye sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Horie, Yuji; Deguchi, Makoto; Guo, Shirong; Aoki, Keisuke; Nomiyama, Teruaki

    2014-01-01

    Electrospun nanofibers (NFs) of Nb doped TiO2 (TNO) were added as a conductive agent to TiO2 mesoporous layer in dye sensitized solar cells. In order to improve the mobility of carriers in NFs by reducing the barrier at grain boundaries among constituent nanoparticles in NFs, the surface of TNO-NFs was coated with a thin TNO layer by pulsed laser deposition with changing the deposition time td. It was found that the inter-grain space was filled first at td ≤ 5 min, and the diffusion velocity vD of carriers was increased by more than 10 times. Since Jsc showed an increase of ˜15% while vD and the electron lifetime τe decreased at td > 10 min, the carrier injection from dye/TiO2 nanoparticles to TNO-NFs was considered to be promoted.

  9. Nano-photonic phenomena in van der Waals heterostructures (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Basov, Dmitri N.

    2015-09-01

    van der Waals (vdW) crystals consist of individual atomic planes coupled by vdW interaction, similar to graphene monolayers in bulk graphite. We investigated van der Waals heterostructures assembled from atomically thin layers of graphene and hexagonal boron nitride (hBN). We launched, detected and imaged plasmonic, phonon polaritonic and hybrid plasmon-phonon polariton waves in a setting of an antenna based nano-infrared apparatus. Hyperbolic phonon polaritons in hBN enabled sub-diffractional focusing in infrared frequencies. Because electronic, plasmonic and phonon polaritonic properties in van der Waals heterstructures are intertwined, gate voltage and/or details of layer assembly enable efficient control of nano-photonic effects.

  10. [The autonomic regulation of the cardiovascular system in subjects with the autonomic dystonia syndrome subjected to ionizing radiation exposure as a result of the accident at the Chernobyl Atomic Electric Power Station].

    PubMed

    Niagu, A I; Zazimko, R N

    1995-01-01

    180 males in the age of 21-50, all the participants of Chernobyl accident consequences liquidation were examined. In all individuals vegetative dystonia (VD) syndrome was diagnosed (total radiation doses 0.1-1.0 Grey according to D. Erwin method). It was established that VD syndrome differed in these persons by pronounced stages of disorders manifestation as well as by polymorphism of vegetative disturbances. These findings testify central and peripheral vegetative nervous system parts involvement. In 40.2% of cases in individuals which were examined in rest and in 56.2% after dosed physical loading the functional disorders of vegetative cardiovascular system regulation of vagal type mainly (76.5%) were revealed. Clear correlation was not observed between vegetative disorders and radiation dose value. The estimation of contribution of each of the possible pathogenic factors (exactly stressogenic, radioactive and others) in vegetative disturbances development is not possible now. PMID:8533503

  11. Anomalous charge transport in a quasi-one-dimensional electron system over liquid helium

    NASA Astrophysics Data System (ADS)

    Gladchenko, S. P.; Kovdrya, Yu. Z.; Nikolaenko, V. A.

    2003-11-01

    The conductivity σ in a quasi-one-dimensional electron system over liquid helium is measured in the temperature interval 0.5-1.7 K over a wide range of electron densities n. It is shown that the quantity σ/ne (e is the charge of the electron) initially increases with decreasing temperature and then, after passing through a maximum, begins to decline for T≈1 K. In this temperature region the value of σ/ne, above a certain value of the drift potential Vd, decreases with increasing Vd. It is conjectured that the anomalous charge transport observed in this study is due either to spatial ordering of the electrons in the quasi-one-dimensional channels or to the formation of many-electron polarons in the nonuniform potential along the channels.

  12. ICESat measurements reveal complex pattern of elevation changes on Siple Coast ice streams, Antarctica

    NASA Astrophysics Data System (ADS)

    Csatho, B.; Ahn, Y.; Yoon, T.; van der Veen, C. J.; Vogel, S.; Hamilton, G.; Morse, D.; Smith, B.; Spikes, V. B.

    2005-12-01

    We compare ICESat data (2003-2004) to airborne laser altimetry data (1997-98 and 1999-2000) to monitor surface changes over portions of Van der Veen (VdVIS), Whillans (WIS) and Kamb ice streams (KIS) in the Ross Embayment of the West Antarctic Ice Sheet. The spatial pattern of detected surface changes is generally consistent with earlier observations. However, important changes have occurred during the past decade. For example, areas on the VdVIS and WIS, where large thinning was detected by the airborne surveys, are now closer to being in balance. The upper trunk of KIS continues to build up with thickening rates reaching 0.4 m/year. Our results provide new evidence that the overall mass balance of the region is becoming more positive, but a significant spatial variability exists. They also demonstrate the potential of ICESat data for detecting spatial patterns of surface elevation change in Antarctica.

  13. Photocurrent measurements in Coupled Quantum Well van der Waals Heterostructures made of 2D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Joe, Andrew; Jauregui, Luis; High, Alex; Dibos, Alan; Gulpinar, Elgin; Pistunova, Kateryna; Park, Hongkun; Kim, Philip

    , Luis A. Jauregui, Alex A. High, Alan Dibos, Elgin Gulpinar, Kateryna Pistunova, Hongkun Park, Philip Kim Harvard University, Physics Department -abstract- Single layer transition metal dichalcogenides (TMDC) are 2-dimensional (2D) semiconductors van der Waals (vdW) characterized by a direct optical bandgap in the visible wavelength (~2 eV). Characterization of the band alignment between TMDC and the barrier is important for the fabrication of tunneling devices. Here, we fabricate coupled quantum well (CQW) heterostructures made of 2D TMDCs with hexagonal Boron nitride (hBN) as an atomically thin barrier and gate dielectric and with top and bottom metal (or graphite) as gate electrodes. We observe a clear dependence of the photo-generated current with varying hBN thickness, electrode workfunctions, electric field, laser excitation power, excitation wavelength, and temperature. We will discuss the implication of photocurrent in relation to quantum transport process across the vdW interfaces.

  14. Unconventionally secreted effectors of two filamentous pathogens target plant salicylate biosynthesis.

    PubMed

    Liu, Tingli; Song, Tianqiao; Zhang, Xiong; Yuan, Hongbo; Su, Liming; Li, Wanlin; Xu, Jing; Liu, Shiheng; Chen, Linlin; Chen, Tianzi; Zhang, Meixiang; Gu, Lichuan; Zhang, Baolong; Dou, Daolong

    2014-01-01

    Plant diseases caused by fungi and oomycetes pose an increasing threat to food security and ecosystem health worldwide. These filamentous pathogens, while taxonomically distinct, modulate host defense responses by secreting effectors, which are typically identified based on the presence of signal peptides. Here we show that Phytophthora sojae and Verticillium dahliae secrete isochorismatases (PsIsc1 and VdIsc1, respectively) that are required for full pathogenesis. PsIsc1 and VdIsc1 can suppress salicylate-mediated innate immunity in planta and hydrolyse isochorismate in vitro. A conserved triad of catalytic residues is essential for both functions. Thus, the two proteins are isochorismatase effectors that disrupt the plant salicylate metabolism pathway by suppressing its precursor. Furthermore, these proteins lack signal peptides, but exhibit characteristics that lead to unconventional secretion. Therefore, this secretion pathway is a novel mechanism for delivering effectors and might play an important role in host-pathogen interactions. PMID:25156390

  15. Vibrational and Thermal Properties of β-HMX and TATB from Dispersion Corrected Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Landerville, Aaron; Oleynik, Ivan

    2015-06-01

    Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of optimized unit cells along the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in PVT equations of state for each material that is in excellent agreement with experiment. Further, heat capacities, thermal expansion coefficients, and Gruneissen parameters as functions of temperature are calculated and compared with experiment. The vibrational properties, including phonon densities of states and pressure dependencies of individual modes, are also analyzed and compared with experiment.

  16. Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite

    NASA Astrophysics Data System (ADS)

    Hou, Xin-Juan; Li, Huiquan; Liu, Qinfu; Cheng, Hongfei; He, Peng; Li, Shaopeng

    2015-08-01

    Fundamental problems related to aminoalcohols intercalating on kaolinite were investigated by using density functional theory method. This study examines the adsorption modes of diethanolamine and triethanolamine on kaolinite, the role of hydrogen bonds and van der Waals (vdW) forces between aminoalcohols and interlayer of kaolinite, and the change of molecular orbital occupancies of functionalized kaolinite. Results show that functionalized kaolinite is physically intercalated and covalently grafted by aminoalcohols. Non-covalent interaction analysis provides a visualized description that intercalated aminoalcohols form strong hydrogen bonds with Al octahedral sheet, and the interaction between aminoalcohols and Si tetrahedral sheet is mainly attributed to weak vdW force. The analysis of molecular orbital occupancies for kaolinite complex showed that the functionalized kaolinite has strong chemical reactivity as electron donors on the sites of grafted or intercalated aminoalcohols for further chemical reaction with other materials.

  17. A high performance In0.53Ga0.47As metal-oxide-semiconductor field effect transistor with silicon interface passivation layer

    NASA Astrophysics Data System (ADS)

    Zhu, Feng; Zhao, Han; Ok, I.; Kim, H. S.; Yum, J.; Lee, Jack C.; Goel, Niti; Tsai, W.; Gaspe, C. K.; Santos, M. B.

    2009-01-01

    In this letter, we demonstrate a high performance In0.53Ga0.47As channel n-type metal-oxide-semiconductor field effect transistor with silicon interface passivation layer (IPL) and HfO2 gate oxide. Owing to the effectiveness of Si IPL on improving the interface quality, good device characteristics have been obtained, including the peak transconductance of 7.7 mS/mm (Lg=5 μm and Vd=50 mV), drive current of 158 mA/mm (Lg=5 μm, Vgs=Vth+2 V, and Vd=2.5 V), and the peak effective channel mobility of 1034 cm2/V s. As an important factor on device design, the impact of silicon IPL thickness on the transistor characteristics has been investigated.

  18. A pospiviroid from symptomless portulaca plants closely related to iresine viroid 1.

    PubMed

    Verhoeven, J Th J; Roenhorst, J W; Hooftman, M; Meekes, E T M; Flores, R; Serra, P

    2015-07-01

    In symptomless plants of portulaca a potential new pospiviroid was characterized. Analysis by both double and return PAGE showed the presence of a circular RNA. RT-PCR and sequencing revealed a genome of 351 nt with properties characteristic of members of the genus Pospiviroid and with highest sequence identity (circa 80%) with iresine viroid 1 (IrVd-1). The circular RNA from portulaca was shown to replicate independently in its original host, thus showing that it is indeed a viroid. Based on its molecular characteristics, it should be considered a new species. However, since no biological differences have yet been found with its closest relative IrVd-1, the viroid from portulaca does not fulfil all criteria for species demarcation of the ICTV. PMID:25987478

  19. First-principles study for the adsorption of segments of BPA-PC on α-Al2O3(0001)

    NASA Astrophysics Data System (ADS)

    Blomqvist, Janne; Salo, Petri

    2011-10-01

    We have studied the adsorption of bisphenol-A-polycarbonate (BPA-PC) on the α-Al2O3(0001) surface using density functional theory (DFT) with van der Waals (vdW) corrections. The BPA-PC polymer can be divided into its chemical fragments, which are phenylene, carbonate, and isopropylidene groups. We have calculated the adsorption energy and geometry of the BPA-PC segments that consist of two to three adjacent groups of the polymer. Our DFT results show that the adsorption is dominated by the vdW interaction. It is also important to include the interaction of nearest-neighbor groups in order to provide a realistic environment for the adsorption of the polymer onto the surface. Our results also show that the BPA-PC molecule attaches to the alumina surface via the carbonate group located in the middle of the molecule chain.

  20. Vacuum distillation/vapor filtration water recovery, phases 1 and 2

    NASA Technical Reports Server (NTRS)

    Honegger, R. J.; Remus, G. A.; Krug, E. K.

    1973-01-01

    The research is reported on the development of an evaporator for vacuum distillation/vapor filtration VD/VF water reclamation system for use on manned space flights. The design, fabrication, and tests of a six-man evaporator are described. It is concluded that: (1) A condenser with an internal rotating impeller and coolant surfaces directly opposite the condensing surfaces is an effective condenser. (2) The VD/VF evaporator, catalyst unit and condenser function satisfactorily based on thermal, mechanical and recovery performance during a 145-hour evaluation test. (3) The quality of recovered water, as measured by analyses for total organic carbon, pH, conductivity, turbidity, and viable bacteria density was within established limits for potability.

  1. Varroa destructor changes its cuticular hydrocarbons to mimic new hosts.

    PubMed

    Le Conte, Y; Huang, Z Y; Roux, M; Zeng, Z J; Christidès, J-P; Bagnères, A-G

    2015-06-01

    Varroa destructor (Vd) is a honeybee ectoparasite. Its original host is the Asian honeybee, Apis cerana, but it has also become a severe, global threat to the European honeybee, Apis mellifera. Previous studies have shown that Varroa can mimic a host's cuticular hydrocarbons (HC), enabling the parasite to escape the hygienic behaviour of the host honeybees. By transferring mites between the two honeybee species, we further demonstrate that Vd is able to mimic the cuticular HC of a novel host species when artificially transferred to this new host. Mites originally from A. cerana are more efficient than mites from A. mellifera in mimicking HC of both A. cerana and A. mellifera. This remarkable adaptability may explain their relatively recent host-shift from A. cerana to A. mellifera. PMID:26041867

  2. Differential voltage analyses of high-power, lithium-ion cells. 1. Technique and application

    NASA Astrophysics Data System (ADS)

    Bloom, Ira; Jansen, Andrew N.; Abraham, Daniel P.; Knuth, Jamie; Jones, Scott A.; Battaglia, Vincent S.; Henriksen, Gary L.

    The C/25 discharge data from 18650-size cells containing LiNi 0.8Co 0.1Al 0.1O 2 cathode and graphite anode laminates were analyzed through the use of the differential voltage, d V/d Q, curves. Using half-cell data, the peaks in the d V/d Q curve of the full cell data were assigned. Analysis of the relative peak shifts allowed for the determination of the source of capacity fade. For cells formed and aged at 45 °C for 40 weeks (capacity fade = 7.5%), the analysis indicated negligible loss of accessible material at the anode and at the cathode. Capacity loss of the cell could be accounted for, largely, by side reactions at the anode. This type of analysis can be used when the introduction of a reference electrode is difficult or impractical.

  3. Kinetics and bioavailability of two formulations of amiloride in man

    PubMed Central

    Smith, A. J.; Smith, R. N.

    1973-01-01

    1. Two formulations of [14C]-amiloride were compared in six oedema-free subjects in single-dose (20 mg) studies separated by a two-week interval. 2. Calculation of the elimination rate constant (Ke), half-life (T½) and apparent volume of distribution (Vd) from serum and urinary data showed no significant difference between the two formulations. The Vd values (350 to 380 litres) were greater than total body fluid volume suggesting extravascular sequestration of amiloride. 3. Serum and urinary amiloride levels were similar with both formulations. Pharmacokinetic parameters were similar to those of an earlier report based on one formulation. 4. The calculated amiloride concentration in the renal distal tubule (3 μM to 20 μM) was similar to, but higher than, reported in vitro concentrations of amiloride which reduced sodium transport in isolated membranes. PMID:4788208

  4. Van der Waals density functional applied to adsorption systems

    NASA Astrophysics Data System (ADS)

    Hamada, Ikutaro

    2013-03-01

    The van der Waals density functional (vdW-DF) is a promising density functional to describe the van der Waals forces within density functional theory. However, despite the recent efforts, there is still room for further improvement, especially for describing molecular adsorption on metal surfaces. I will show that by choosing appropriate exchange and nonlocal correlation functionals, it is possible to calculate geometries and electronic structures for adsorption systems accurately within the framework of vdW-DF. Applicability of the present approach will be illustrated with its applications to graphene/metal, fullerene/metal, and water/graphene interfaces. This work is partly supported by a Grant-in-Aid for Scientific Research on Innovative Area (No. 23104501). AIMR was established by the World Premier International Research Center Initiative (WPI), MEXT, Japan.

  5. Formation of dimers of light noble atoms under encapsulation within fullerene's voids.

    PubMed

    Nikolaienko, Tymofii Yu; Kryachko, Eugene S

    2015-01-01

    Van der Waals (vdW) He2 diatomic trapped inside buckminsterfullerene's void and preserving its diatomic bonding is itself a controversial phenomenon due to the smallness of the void diameter comparing to the He-He equilibrium distance. We propound a computational approach, including smaller fullerenes, C20 and C28, to demonstrate that encapsulation of He2 inside the studied fullerenes exhibits an interesting quantum behavior resulting in a binding at shorter, non-vdW internuclear distances, and we develop a computational model to interpret these He-He bonding patterns in terms of Bader's atom-in-molecule theory. We also conjecture a computational existence of He2@C60 on a solid basis of its theoretical UV absorption spectrum and a comparison with that of C60. PMID:25983673

  6. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    NASA Astrophysics Data System (ADS)

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Shimojo, Fuyuki; Vashishta, Priya

    2015-12-01

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10-13 s from the passage of shock front, lateral collision produces NO2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10-12 s, shock normal to multilayers becomes more reactive, producing H2O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  7. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

    DOE PAGESBeta

    Liu, Yuanyue; Stradins, Paul; Wei, Su -Huai

    2016-04-22

    Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanishmore » with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.« less

  8. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

    PubMed Central

    Liu, Yuanyue; Stradins, Paul; Wei, Su-Huai

    2016-01-01

    Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanish with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications. PMID:27152360

  9. Structural and vibrational properties of α-MoO3 from van der Waals corrected density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Ding, Hong; Ray, Keith G.; Ozolins, Vidvuds; Asta, Mark

    2012-01-01

    Structural and vibrational properties of α-MoO3 are studied employing two recently proposed methodologies for incorporating van der Waals (vdW) contributions in density functional theory (DFT) based calculations. The DFT-D2 [S. Grimme, J. Comput. Chem.JCCHDD0192-865110.1002/jcc.20495 27, 1787 (2006)] and optB88 vdW-DFT [J. Klimeš , J. Phys.: Condens. MatterPRBMDO0953-898410.1088/0953-8984/22/2/022201 22, 022201 (2010)] methods are shown to give rise to increased accuracy in predicted lattice parameters, relative to conventional DFT methods. Calculated vibrational frequencies agree with measurements to within 5% and 10% for modes involving bonded and nonbonded interactions in this compound, respectively.

  10. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    SciTech Connect

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki

    2015-12-07

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10{sup −13} s from the passage of shock front, lateral collision produces NO{sub 2} via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10{sup −12} s, shock normal to multilayers becomes more reactive, producing H{sub 2}O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  11. Dry deposition velocity of sulfur dioxide over rice paddy in the tropical region

    NASA Astrophysics Data System (ADS)

    Jitto, P.; Vinitnantarat, S.; Khummongkol, P.

    2007-07-01

    The SO 2 deposition velocity over a canopy of irrigated rice paddy in a tropical area was evaluated using the Bowen ratio and Fick's equations. The experimental facilities were set up in Chachoengsao province in the central region of Thailand and data was collected for a period of one year. The results showed that the deposition velocity of SO 2 varies with the time of day, and it was highest around noon time and lowest at night. Furthermore, the value for the seasonal average of Vd was the highest in winter and the lowest in the rainy season. The obtained seasonal average values of Vd were 0.67, 1.25, and 1.51 cm/s in the winter, summer, and rainy seasons, respectively.

  12. Van der Waals interaction-tuned heat transfer in nanostructures

    NASA Astrophysics Data System (ADS)

    Sun, Tao; Wang, Jianxiang; Kang, Wei

    2012-12-01

    Interfaces usually impede heat transfer in heterogeneous structures. Recent experiments show that van der Waals (vdW) interactions can significantly enhance thermal conductivity parallel to the interface of a bundle of nanoribbons compared to a single layer of freestanding nanoribbon. In this paper, by simulating heat transfer in nanostructures based on a model of nonlinear one-dimensional lattices interacting via van der Waals interactions, we show that the vdW interface interaction can adjust the thermal conductivity parallel to the interface. The efficiency of the adjustment depends on the intensity of interactions and temperature. The nonlinear dependence of the conductivity on the intensity of interactions agrees well with experimental results for carbon nanotube bundles, multi-walled carbon nanotubes, multi-layer graphene, and nanoribbons.

  13. van der Waals heterostructures of germanene, stanene, and silicene with hexagonal boron nitride and their topological domain walls

    NASA Astrophysics Data System (ADS)

    Wang, Maoyuan; Liu, Liping; Liu, Cheng-Cheng; Yao, Yugui

    2016-04-01

    We investigate van der Waals (vdW) heterostructures made of germanene, stanene, or silicene with hexagonal boron nitride (h-BN). The intriguing topological properties of these buckled honeycomb materials can be maintained and further engineered in the heterostructures, where the competition between the substrate effect and external electric fields can be used to control the tunable topological phase transitions. Using such heterostructures as building blocks, various vdW topological domain walls (DW) are designed, along which there exist valley polarized quantum spin Hall edge states or valley-contrasting edge states which are protected by valley(spin)- resolved topological charges and can be tailored by the patterning of the heterojunctions and by external fields.

  14. Cross-section normalization in proton-proton collisions at \\sqrt{s}= 2.76 and 7 TeV, with ALICE at the LHC

    NASA Astrophysics Data System (ADS)

    Oyama, Ken; ALICE Collaboration

    2011-12-01

    Measurements of the cross sections of the reference processes seen by the ALICE trigger system were obtained based on beam properties measured from van der Meer (vdM) scans. The measurements are essential for absolute cross-section determinations of physics processes. The paper focuses on instrumental and technical aspects of detectors and accelerators, including a description of the extraction of beam properties from the vdM scan. As a result, cross sections of reference processes seen by the ALICE trigger system are given for proton-proton collisions at two energies, \\sqrt{s}= 2.76 and 7 TeV, together with systematic uncertainties originating from beam intensity measurements and other detector effects. Consistency checks were performed by comparing to data from other experiments in the LHC.

  15. Chemical free device fabrication of two dimensional van der Waals materials based transistors by using one-off stamping

    NASA Astrophysics Data System (ADS)

    Lee, Young Tack; Choi, Won Kook; Hwang, Do Kyung

    2016-06-01

    We report on a chemical free one-off imprinting method to fabricate two dimensional (2D) van der Waals (vdWs) materials based transistors. Such one-off imprinting technique is the simplest and effective way to prevent unintentional chemical reaction or damage of 2D vdWs active channel during device fabrication process. 2D MoS2 nanosheets based transistors with a hexagonal-boron-nitride (h-BN) passivation layer, prepared by one-off imprinting, show negligible variations of transfer characteristics after chemical vapor deposition process. In addition, this method enables the fabrication of all 2D MoS2 transistors consisting of h-BN gate insulator, and graphene source/drain and gate electrodes without any chemical damage.

  16. A DFT study of methanol dehydrogenation on the PdIn(110) surface.

    PubMed

    Ye, Jingyun; Liu, Changjun; Ge, Qingfeng

    2012-12-28

    Methanol decomposition to CO and H(2) on PdIn(110) has been studied by following the sequential dehydrogenation steps from CH(3)OH → CH(3)O → CH(2)O → CHO → CO using density functional theory slab calculations. The first three of the four elementary steps are strongly endothermic. The last step, i.e., CHO → CO + H, is almost thermal neutral. We also examined the effect of considering van der Waals interaction on the reaction energy and activation barrier of each elementary step by using the optB88-vdW and optB86b-vdW functionals. Our results show that both overall reaction energy and activation barrier were reduced by including van der Waals interactions but the qualitative picture remains unchanged. PMID:23069911

  17. Prediction of radial breathing-like modes of double-walled carbon nanotubes with arbitrary chirality

    NASA Astrophysics Data System (ADS)

    Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad

    2014-10-01

    The radial breathing-like modes (RBLMs) of double-walled carbon nanotubes (DWCNTs) with arbitrary chirality are investigated by a simple analytical model. For this purpose, DWCNT is considered as double concentric elastic thin cylindrical shells, which are coupled through van der Waals (vdW) forces between two adjacent tubes. Lennard-Jones potential and a molecular mechanics model are used to calculate the vdW forces and to predict the mechanical properties, respectively. The validity of these theoretical results is confirmed through the comparison of the experimental results. Finally, a new approach is proposed to determine the diameters and the chiral indices of the inner and outer tubes of the DWCNTs with high precision.

  18. Radial Corrugations of Multi-Walled Carbon Nanotubes Driven by Inter-Wall Nonbonding Interactions

    PubMed Central

    2011-01-01

    We perform large-scale quasi-continuum simulations to determine the stable cross-sectional configurations of free-standing multi-walled carbon nanotubes (MWCNTs). We show that at an inter-wall spacing larger than the equilibrium distance set by the inter-wall van der Waals (vdW) interactions, the initial circular cross-sections of the MWCNTs are transformed into symmetric polygonal shapes or asymmetric water-drop-like shapes. Our simulations also show that removing several innermost walls causes even more drastic cross-sectional polygonization of the MWCNTs. The predicted cross-sectional configurations agree with prior experimental observations. We attribute the radial corrugations to the compressive stresses induced by the excessive inter-wall vdW energy release of the MWCNTs. The stable cross-sectional configurations provide fundamental guidance to the design of single MWCNT-based devices and shed lights on the mechanical control of electrical properties.

  19. Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems

    NASA Astrophysics Data System (ADS)

    Callsen, Martin; Hamada, Ikutaro

    2015-05-01

    The precise description of chemical bonds with different natures is a prerequisite for an accurate electronic structure method. The van der Waals density functional is a promising approach that meets such a requirement. Nevertheless, the accuracy should be assessed for a variety of materials to test the robustness of the method. We present benchmark calculations for weakly interacting molecular complexes and rare-gas systems as well as covalently bound molecular systems, in order to assess the accuracy and applicability of rev-vdW-DF2, a recently proposed variant [I. Hamada, Phys. Rev. B 89, 121103 (2014), 10.1103/PhysRevB.89.121103] of the van der Waals density functional. It is shown that although the calculated atomization energies for small molecules are less accurate rev-vdW-DF2 describes the interaction energy curves for the weakly interacting molecules and rare-gas complexes, as well as the bond lengths of diatomic molecules, reasonably well.

  20. Varroa destructor changes its cuticular hydrocarbons to mimic new hosts

    PubMed Central

    Le Conte, Y.; Huang, Z. Y.; Roux, M.; Zeng, Z. J.; Christidès, J.-P.; Bagnères, A.-G.

    2015-01-01

    Varroa destructor (Vd) is a honeybee ectoparasite. Its original host is the Asian honeybee, Apis cerana, but it has also become a severe, global threat to the European honeybee, Apis mellifera. Previous studies have shown that Varroa can mimic a host's cuticular hydrocarbons (HC), enabling the parasite to escape the hygienic behaviour of the host honeybees. By transferring mites between the two honeybee species, we further demonstrate that Vd is able to mimic the cuticular HC of a novel host species when artificially transferred to this new host. Mites originally from A. cerana are more efficient than mites from A. mellifera in mimicking HC of both A. cerana and A. mellifera. This remarkable adaptability may explain their relatively recent host-shift from A. cerana to A. mellifera. PMID:26041867

  1. [Binding of 1-substituted carbazolyl-3,4-dihydro-β-carbolines with DNA: Molecular dynamics simulation and MM-GBSA analysis].

    PubMed

    Sargolzaei, M; Afshar, M; Jorabchi, M N

    2016-01-01

    Molecular Mechanics-Generalized Born-Solvent Accessibility free energy calculations were used to analyse DNA binding affinity of 1-substituted carbazolyl-3,4-dihydro-β-carboline molecules. In this study, DNA structure with sequence of d(CGATCG)2 was used for simulations. 15 ns molecular dynamics simulations of the studied complexes were performed. The calculated free energy was compared with experimental antitumor activity (IC(50)). The predicted free energies decreased with the increase of IC(50) values. It was shown that molecules 1-6 bind to DNA via intercalation mode, while molecules 7-9 bind through groove binding mode. Also, it was found that the vdW energy term (ΔE(vdW)) and the non-polar desolvation energy (ΔG(SA)) are the favorable terms for binding energy, whereas net electrostatic energies (ΔE(ele) + ΔG(GB)) and conformational entropy energy (TΔS) are unfavorable ones. PMID:27239858

  2. Peptide Conformational Preferences in Osmolyte Solutions: Transfer Free Energies of Decaalanine

    SciTech Connect

    Kokubo, Hironori; Hu, Char Y.; Pettitt, Bernard M.

    2011-02-16

    The nature in which the protecting osmolyte trimethylamine N-oxide (TMAO) and the denaturing osmolyte urea affect protein stability is investigated, simulating a decaalanine peptide model in multiple conformations of the denatured ensemble. Binary solutions of both osmolytes and mixed osmolyte solutions at physiologically relevant concentrations of 2:1 (urea:TMAO) are studied using standard molecular dynamics simulations and solvation free energy calculations. Component analysis reveals the differences in the importance of the van der Waals (vdW) and electrostatic interactions for protecting and denaturing osmolytes. We find that urea denaturation governed by transfer free energy differences is dominated by vdW attractions, whereas TMAO exerts its effect by causing unfavorable electrostatic interactions both in the binary solution and mixed osmolyte solution. Analysis of the results showed no evidence in the ternary solution of disruption of the correlations among the peptide and osmolytes, nor of significant changes in the strength of the water hydrogen bond network.

  3. Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.

    PubMed

    Tran, Fabien; Hutter, Jürg

    2013-05-28

    Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010)]. An analysis of the results in terms of energy decomposition is also provided. PMID:23742450

  4. Quasiclassical trajectory study of the C(¹D) + H₂ → CH + H reaction on a new global ab initio potential energy surface.

    PubMed

    Wu, Ying; Zhang, Chunfang; Cao, Jianwei; Bian, Wensheng

    2014-06-19

    Quasiclassical trajectory (QCT) calculations have been performed on a new global ab initio potential energy surface (PES) for the singlet ground state (1(1)A') of the CH2 reactive system. Our new PES can give a very good description of the well and asymptote regions, and particularly regions around conical intersections (CIs) and of van der Waals (vdW) interactions. The integral cross sections, differential cross sections, and product rovibrational state distributions for the C((1)D) + H2 → CH + H reaction have been investigated in a wide range of collision energies. The present integral cross sections are much larger than the previous QCT results at low collision energies, which can be attributed to the differences of the PESs in the regions around the CIs and vdW complexes. The thermal rate coefficients in the temperature range 200-1500 K have also been calculated and very good agreement with experiment is obtained. PMID:24878310

  5. High pressure phase transition in group III nitrides compounds

    NASA Astrophysics Data System (ADS)

    Soni, Shubhangi; Verma, S.; Kaurav, Netram; Choudhary, K. K.

    2016-05-01

    Using an effective interionic interaction potential (EIOP), the pressure induced structural phase transformation from ZnS-type (B3) to NaCl-type (B1) structure in group III Post-Transition Metal Nitrides [TMN; TM=Ga and Tl] were investigated. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.

  6. Room-temperature ferroelectricity in CuInP2S6 ultrathin flakes

    PubMed Central

    Liu, Fucai; You, Lu; Seyler, Kyle L.; Li, Xiaobao; Yu, Peng; Lin, Junhao; Wang, Xuewen; Zhou, Jiadong; Wang, Hong; He, Haiyong; Pantelides, Sokrates T.; Zhou, Wu; Sharma, Pradeep; Xu, Xiaodong; Ajayan, Pulickel M.; Wang, Junling; Liu, Zheng

    2016-01-01

    Two-dimensional (2D) materials have emerged as promising candidates for various optoelectronic applications based on their diverse electronic properties, ranging from insulating to superconducting. However, cooperative phenomena such as ferroelectricity in the 2D limit have not been well explored. Here, we report room-temperature ferroelectricity in 2D CuInP2S6 (CIPS) with a transition temperature of ∼320 K. Switchable polarization is observed in thin CIPS of ∼4 nm. To demonstrate the potential of this 2D ferroelectric material, we prepare a van der Waals (vdW) ferroelectric diode formed by CIPS/Si heterostructure, which shows good memory behaviour with on/off ratio of ∼100. The addition of ferroelectricity to the 2D family opens up possibilities for numerous novel applications, including sensors, actuators, non-volatile memory devices, and various vdW heterostructures based on 2D ferroelectricity. PMID:27510418

  7. Interlayer electronic hybridization leads to exceptional thickness-dependent vibrational properties in few-layer black phosphorus

    NASA Astrophysics Data System (ADS)

    Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei

    2016-01-01

    Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures.Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D

  8. MHD-model for low-frequency waves in a tokamak with toroidal plasma rotation and problem of existence of global geodesic acoustic modes

    NASA Astrophysics Data System (ADS)

    Lakhin, V. P.; Sorokina, E. A.; Ilgisonis, V. I.; Konovaltseva, L. V.

    2015-12-01

    A set of reduced linear equations for the description of low-frequency perturbations in toroidally rotating plasma in axisymmetric tokamak is derived in the framework of ideal magnetohydrodynamics. The model suitable for the study of global geodesic acoustic modes (GGAMs) is designed. An example of the use of the developed model for derivation of the integral conditions for GGAM existence and of the corresponding dispersion relation is presented. The paper is dedicated to the memory of academician V.D. Shafranov.

  9. Sequence and Spatiotemporal Expression Analysis of CLE-Motif Containing Genes from the Reniform Nematode (Rotylenchulus reniformis Linford & Oliveira)

    PubMed Central

    Wubben, Martin J.; Gavilano, Lily; Baum, Thomas J.; Davis, Eric L.

    2015-01-01

    The reniform nematode, Rotylenchulus reniformis, is a sedentary semi-endoparasitic species with a host range that encompasses more than 77 plant families. Nematode effector proteins containing plant-ligand motifs similar to CLAVATA3/ESR (CLE) peptides have been identified in the Heterodera, Globodera, and Meloidogyne genera of sedentary endoparasites. Here, we describe the isolation, sequence analysis, and spatiotemporal expression of three R. reniformis genes encoding putative CLE motifs named Rr-cle-1, Rr-cle-2, and Rr-cle-3. The Rr-cle cDNAs showed >98% identity with each other and the predicted peptides were identical with the exception of a short stretch of residues at the carboxy(C)-terminus of the variable domain (VD). Each RrCLE peptide possessed an amino-terminal signal peptide for secretion and a single C-terminal CLE motif that was most similar to Heterodera CLE motifs. Aligning the Rr-cle cDNAs with their corresponding genomic sequences showed three exons with an intron separating the signal peptide from the VD and a second intron separating the VD from the CLE motif. An alignment of the RrCLE1 peptide with Heterodera glycines and Heterodera schachtii CLE proteins revealed a high level of homology within the VD region associated with regulating in planta trafficking of the processed CLE peptide. Quantitative RT-PCR (qRT-PCR) showed similar expression profiles for each Rr-cle transcript across the R. reniformis life-cycle with the greatest transcript abundance being in sedentary parasitic female nematodes. In situ hybridization showed specific Rr-cle expression within the dorsal esophageal gland cell of sedentary parasitic females. PMID:26170479

  10. Sequence and Spatiotemporal Expression Analysis of CLE-Motif Containing Genes from the Reniform Nematode (Rotylenchulus reniformis Linford & Oliveira).

    PubMed

    Wubben, Martin J; Gavilano, Lily; Baum, Thomas J; Davis, Eric L

    2015-06-01

    The reniform nematode, Rotylenchulus reniformis, is a sedentary semi-endoparasitic species with a host range that encompasses more than 77 plant families. Nematode effector proteins containing plant-ligand motifs similar to CLAVATA3/ESR (CLE) peptides have been identified in the Heterodera, Globodera, and Meloidogyne genera of sedentary endoparasites. Here, we describe the isolation, sequence analysis, and spatiotemporal expression of three R. reniformis genes encoding putative CLE motifs named Rr-cle-1, Rr-cle-2, and Rr-cle-3. The Rr-cle cDNAs showed >98% identity with each other and the predicted peptides were identical with the exception of a short stretch of residues at the carboxy(C)-terminus of the variable domain (VD). Each RrCLE peptide possessed an amino-terminal signal peptide for secretion and a single C-terminal CLE motif that was most similar to Heterodera CLE motifs. Aligning the Rr-cle cDNAs with their corresponding genomic sequences showed three exons with an intron separating the signal peptide from the VD and a second intron separating the VD from the CLE motif. An alignment of the RrCLE1 peptide with Heterodera glycines and Heterodera schachtii CLE proteins revealed a high level of homology within the VD region associated with regulating in planta trafficking of the processed CLE peptide. Quantitative RT-PCR (qRT-PCR) showed similar expression profiles for each Rr-cle transcript across the R. reniformis life-cycle with the greatest transcript abundance being in sedentary parasitic female nematodes. In situ hybridization showed specific Rr-cle expression within the dorsal esophageal gland cell of sedentary parasitic females. PMID:26170479

  11. Morphometric assessment of the canine hip joint using the dorsal acetabular rim view and the centre-edge angle.

    PubMed

    Meomartino, L; Fatone, G; Potena, A; Brunetti, A

    2002-01-01

    The dorsal acetabular rim (DAR) view of the hip joint can be used to assess the weightbearing portion of the acetabulum and the acetabular coverage, providing an adjunct to the conventional ventrodorsal (VD) view in the radiographic evaluation of hip dysplasia in the dog. A quantitative index of acetabular coverage in the DAR view, the acetabular slope (AS) angle, was originally proposed in 1990. The aim of the present study was to make a prospective, comparative assessment of a new parameter, the centre-edge (CE) angle, with the AS angle, for the evaluation of the acetabular coverage of the femoral head in the DAR view. The reliability and repeatability of the two parameters was assessed using the r(I) value of intraclass correlation coefficient (ICC) in a prospective study of 208 hip joints in large and giant breed dogs. An estimation of the added value of using the DAR view, compared with that of the VD standard view alone, was also assessed. The CE angle showed a higher r(I) value compared with the AS angle; in 26 per cent of hips of FCI classes A, B and C, the DAR view provided additional diagnostic information compared with the VD view, with respect to lateralisation and/or initial changes to the dorsal rim. It is concluded that the CE angle is more reliable than the AS angle in the evaluation of acetabular coverage, and that the DAR view provides valuable data compared with the VD view alone in the early stages of canine hip dysplasia. PMID:11833819

  12. Anti-Chol-1 Antigen, GQ1bα, Antibodies Are Associated with Alzheimer’s Disease

    PubMed Central

    Ariga, Toshio; Kubota, Masaru; Nakane, Makoto; Oguro, Kenji; Yu, Robert K.; Ando, Susumu

    2013-01-01

    The interaction of amyloid β-proteins (Aβ) with membrane gangliosides has been reported to be an early event in Aβ fibril formation in Alzheimer’s disease (AD). Neuronal degeneration in AD has been postulated to be associated with the presence of anti-ganglioside antibodies in patient sera. Using an enzyme-linked immunosorbent assay (ELISA) and high-performance thin-layer chromatography (HPTLC) immunostaining, sera from 27 individuals (10 with AD, 6 with vascular dementia (VD), and 11 non-demented age-matched pathological controls) were examined in order to detect anti-glycosphingolipid (GSL) antibodies, including anti-cholinergic-specific antigen (Chol-1α; GQ1bα) antibodies. All sera had natural antibodies against ganglio-N-tetraosyl gangliosides (brain-type gangliosides). However, sera of demented patients with AD and VD had significantly higher titers of anti-GSL antibodies than those in age-matched pathological controls. Although most serum antibodies, including anti- GM1, -GT1b, -GQ1b, -GQ1bα, were of the IgM type, the presence of the IgG type antibodies was also significantly elevated in the sera of demented patients with AD. Anti-GT1b antibodies of the IgG type were elevated in AD (90%, 9 of 10 cases) and VD (100%), respectively. Most surprisingly, anti-GQ1bα antibodies (IgM) were found in 90% (9/10) and 100% (6/6) in the sera of patients with AD and VD, respectively. Since GQ1bα is present in the cerebral cortex and hippocampus, the presence of anti-GQ1bα antibodies may play an important role in disrupting cholinergic synaptic transmission and may participate in the pathogenesis of dementia. We conclude that elevated anti-GSL antibody titers may be useful as an aid for clinical diagnosis of those dementias. PMID:23717411

  13. Ozone concentrations, flux and potential effect on yield during wheat growth in the Northwest-Shandong Plain of China.

    PubMed

    Zhu, Zhilin; Sun, Xiaomin; Zhao, Fenghua; Meixner, Franz X

    2015-08-01

    Ozone (O3) concentration and flux (Fo) were measured using the eddy covariance technique over a wheat field in the Northwest-Shandong Plain of China. The O3-induced wheat yield loss was estimated by utilizing O3 exposure-response models. The results showed that: (1) During the growing season (7 March to 7 June, 2012), the minimum (16.1 ppbV) and maximum (53.3 ppbV) mean O3 concentrations occurred at approximately 6:30 and 16:00, respectively. The mean and maximum of all measured O3 concentrations were 31.3 and 128.4 ppbV, respectively. The variation of O3 concentration was mainly affected by solar radiation and temperature. (2) The mean diurnal variation of deposition velocity (Vd) can be divided into four phases, and the maximum occurred at noon (12:00). Averaged Vd during daytime (6:00-18:00) and nighttime (18:00-6:00) were 0.42 and 0.14 cm/sec, respectively. The maximum of measured Vd was about 1.5 cm/sec. The magnitude of Vd was influenced by the wheat growing stage, and its variation was significantly correlated with both global radiation and friction velocity. (3) The maximum mean Fo appeared at 14:00, and the maximum measured Fo was -33.5 nmol/(m(2)·sec). Averaged Fo during daytime and nighttime were -6.9 and -1.5 nmol/(m(2)·sec), respectively. (4) Using O3 exposure-response functions obtained from the USA, Europe, and China, the O3-induced wheat yield reduction in the district was estimated as 12.9% on average (5.5%-23.3%). Large uncertainties were related to the statistical methods and environmental conditions involved in deriving the exposure-response functions. PMID:26257340

  14. Feasibility and impact of the measurement of extracellular fluid volume simultaneous with GFR by 125I-iothalamate.

    PubMed

    Visser, Folkert W; Muntinga, Jaap H J; Dierckx, Rudi A; Navis, Gerjan

    2008-09-01

    The feasibility, validity, and possible applications of the assessment of extracellular fluid volume (ECFV) simultaneous with glomerular filtration rate (GFR) were assessed in a series of validation studies using the constant infusion method of (125)I-iothalamate (IOT). In 48 subjects with a broad range of GFR, distribution volume (V(d)) of IOT corresponded well with V(d) bromide (16.71 +/- 3.0 and 16.73 +/- 3.2 l, respectively, not significant), with a strong correlation (r = 0.933, P < 0.01) and without systematic deviations. Reproducibility assessment in 25 healthy male subjects showed coefficients of variation of 8.6% of duplicate measurement of V(d) IOT during strictly standardized (50 mmol Na(+)/d) sodium intake. An increase in dietary sodium intake (200 mmol Na(+)/d) induced a corresponding rise in V(d) IOT of 1.11 +/- 1.5 l (P < 0.01). In 158 healthy prospective kidney donors, the impact of indexing of GFR to ECFV was analyzed. Age, gender, height, and body surface area (BSA) were determinants of GFR. Whereas GFR, GFR/BSA, and GFR/height were gender-dependent, GFR/ECFV was gender-independent and not related to height or BSA. This supports the potential of normalizing GFR by ECFV. Thus, ECFV can be simultaneously assessed with GFR by the constant infusion method using IOT. After appropriate validation, also other GFR tracers could be used for such a simultaneous estimation, providing a valuable resource of data on ECFV in renal studies and, moreover, allowing GFR to be indexed to the body fluid compartment it clears: the ECFV. PMID:18650405

  15. The lung clearance index in young infants: impact of tidal volume and dead space.

    PubMed

    Schmalisch, Gerd; Wilitzki, Silke; Bührer, Christoph; Fischer, Hendrik S

    2015-07-01

    Lung clearance index (LCI), measured by multiple breath washout (MBW), is one of the most frequently used measures of ventilation inhomogeneity. This study was designed to investigate the effect of lung volumes on LCI in young infants. The dependence of LCI on dead space volume (VD), tidal volume (VT) and functional residual capacity (FRC) was investigated by mathematical modeling and by MBW measurements using sulfur hexafluoride (SF6) as a tracer gas. MBW was performed in 150 infants, of median postmenstrual age 46.7 weeks, followed up after neonatal intensive care. Wheezing was assessed in 90 of these infants by computerized respiratory sound analysis during quiet sleep. The strongest correlation was observed between LCI and the volume ratios VT/FRC (Spearman rank order correlation coefficient Rs = 0.688, p < 0.001), VD/VT (Rs = 0.733, p < 0.001) and VD/FRC (Rs = 0.854, p < 0.001). LCI calculated from VD, VT, and FRC was linearly related to measured LCI with a coefficient of determination of 75%. There were no significant differences between wheezers and non-wheezers in postmenstrual age and body weight, but FRC was significantly increased (p < 0.001) and median (interquartile range) LCI significantly decreased (5.83 (5.45-6.51) versus (6.54 (6.03-7.22), p < 0.001) in wheezing compared to non-wheezing infants. Model calculations also showed that LCI was significantly reduced in wheezing infants (5.09 (4.79-5.62) versus 5.43 (5.08-5.82), p < 0.018), indicating that the reduction can be explained by differences in the lung volumes, not by improved ventilation homogeneity. In conclusion, the strong dependence of LCI on lung volumes in young infants can lead to misinterpretations regarding the homogeneity of alveolar ventilation. PMID:26086894

  16. Double-stranded RNA interferes in a sequence-specific manner with the infection of representative members of the two viroid families

    SciTech Connect

    Carbonell, Alberto; Martinez de Alba, Angel-Emilio Gago, Selma

    2008-02-05

    Infection by viroids, non-protein-coding circular RNAs, occurs with the accumulation of 21-24 nt viroid-derived small RNAs (vd-sRNAs) with characteristic properties of small interfering RNAs (siRNAs) associated to RNA silencing. The vd-sRNAs most likely derive from dicer-like (DCL) enzymes acting on viroid-specific dsRNA, the key elicitor of RNA silencing, or on the highly structured genomic RNA. Previously, viral dsRNAs delivered mechanically or agroinoculated have been shown to interfere with virus infection in a sequence-specific manner. Here, we report similar results with members of the two families of nuclear- and chloroplast-replicating viroids. Moreover, homologous vd-sRNAs co-delivered mechanically also interfered with one of the viroids examined. The interference was sequence-specific, temperature-dependent and, in some cases, also dependent on the dose of the co-inoculated dsRNA or vd-sRNAs. The sequence-specific nature of these effects suggests the involvement of the RNA induced silencing complex (RISC), which provides sequence specificity to RNA silencing machinery. Therefore, viroid titer in natural infections might be regulated by the concerted action of DCL and RISC. Viroids could have evolved their secondary structure as a compromise between resistance to DCL and RISC, which act preferentially against RNAs with compact and relaxed secondary structures, respectively. In addition, compartmentation, association with proteins or active replication might also help viroids to elude their host RNA silencing machinery.

  17. Risk of Chronic Low Back Pain Among Parturients Who Undergo Cesarean Delivery With Neuraxial Anesthesia

    PubMed Central

    Chia, Yuan-Yi; Lo, Yuan; Chen, Yan-Bo; Liu, Chun-Peng; Huang, Wei-Chun; Wen, Chun-Hsien

    2016-01-01

    Abstract To investigate the risk of chronic low back pain (LBP) in parturients undergoing cesarean delivery (CD) with neuraxial anesthesia (NA). LBP is common during pregnancy and also after delivery, but its etiology is poorly understood. Previous studies that investigated the correlation between epidural labor analgesia and chronic low back pain were inconclusive. These studies lacked objective diagnostic criteria for LBP and did not exclude possible confounders. We performed this nationwide population-based retrospective cohort study to explore the relationship between CD with NA and subsequent LBP. From the Taiwan National Health Insurance Research Database (NHIRD), we identified all primiparas who had given birth between January 1, 2000 and December 31, 2013. Using the International Classification of Diseases, Ninth Revision, Clinical Modification (ICD-9-CM) procedure codes, we identified the women who had vaginal delivery (VD) and those who had CD. The mode of anesthesia was ascertained by the NHI codes. Multivariable logistic regression was used to estimate the odds of postpartum LBP in women undergoing CD with NA compared with those having VD. The outcome was a diagnosis of LBP according to the first ICD-9-CM diagnosis code. The patients were observed for 3 years after delivery or until diagnosis of postpartum LBP, withdrawal from the NHI system, death, or December 31, 2013. Of the 61,027 primiparas who underwent delivery during the observation period, 40,057 were eligible for inclusion in the study. Of these women, 27,097 (67.6%) received VD, 8662 (21.6%) received CD with spinal anesthesia, and 4298 (10.7%) received CD with epidural anesthesia (EA). Women who received CD with EA were found to have higher risk of LBP than did women who received VD, with the adjusted OR being 1.26 (95% CI: 1.17–1.34). CD with EA might increase the risk of subsequent chronic LBP. PMID:27100449

  18. Stability analysis of electrostatically actuated nano/micro-beams under the effect of van der Waals force, a semi-analytical approach

    NASA Astrophysics Data System (ADS)

    Askari, Amir R.; Tahani, Masoud

    2016-05-01

    The objective of the present paper is to determine pull-in parameters (pull-in voltage and its corresponding displacement) of nano/micro-beams with clamped-clamped, clamped-free, clamped-hinged and hinged-hinged boundary conditions, when they are subjected to the electrostatics and van der Waals (vdW) attractions. The governing non-linear boundary value equation of equilibrium is derived, non-dimensionalized and reduced to an algebraic equation, which describes the position of the maximum deflection of the beam, utilizing the Galerkin decomposition method. The equation which governs on the stability condition of the system is also obtained by differentiating the reduced equilibrium equation with respect to the maximum deflection of the beam. These two equations are solved simultaneously to determine pull-in parameters. Closed-form solutions are provided for cases under electrical loading and vdW attraction alone. The combined effect of both electrostatic and vdW loadings are also investigated using the homotopy perturbation method (HPM). It is found that the present semi-analytical findings are in excellent agreement with those obtained numerically. In addition, it is observed that the present semi-analytical approach can provide results which agree better with available three-dimensional finite element simulations as well as those obtained by nonlinear finite element method than other available analytical or semi-analytical findings in the literature. Non-dimensional electrostatic and vdW parameters, which are defined in the text, are plotted versus each other at pull-in condition. It is found that there exists a linear relationship between these two parameters at pull-in condition. Using this fact, pull-in voltage, detachment length and minimum allowable gap of electrostatically actuated nano/micro-beams are determined explicitly through some closed-form expressions.

  19. Influence of long-term head-down body position on innervation density in extremity blood vessels

    NASA Technical Reports Server (NTRS)

    Lorant, M.; Raffai, G.; Nadasy, G.; Feher, E.; Monos, E.

    2001-01-01

    The aim of the present study was to quantitate and compare the density of nerve terminals (NTD), as well as of their synaptic vesicle population (SyVD) in saphenous and brachial vein and artery, obtained from rats maintained in the horizontal or head-down tilted (HDT) position for two weeks. The same technique was applied as that for the head-up tilt study.

  20. Changes in Maternal Plasma Adiponectin from Late Pregnancy to the Postpartum Period According to the Mode of Delivery: Results from a Prospective Cohort in Rio de Janeiro, Brazil

    PubMed Central

    Rebelo, Fernanda; Franco-Sena, Ana Beatriz; Struchiner, Claudio Jose; Kac, Gilberto

    2016-01-01

    Introduction Maternal plasma adiponectin is inversely related to insulin resistance, atherosclerosis and child health. However, little is known about its concentrations in the perinatal period, especially according to mode of delivery. Our aim is to evaluate the association between mode of delivery and changes in maternal plasma adiponectin from 3rd trimester of pregnancy to 30–45 days postpartum. Methods A cohort was recruited in Rio de Janeiro, Brazil, with four waves of follow-up: 5-13th, 22-26th, 30-36th gestational weeks and 30–45 days postpartum. Eligible subjects should be between 20–40 years of age, be free of chronic and infectious diseases and presenting with a singleton pregnancy. The mode of delivery was classified as vaginal (VD) or cesarean (CS). Plasma adiponectin concentration (μg/mL) was measured using commercial ELISA kits. Statistical analyses included the Wilcoxon rank-sum test and the multiple linear mixed effects model. Results A total of 159 participated in the study. Median adiponectin concentrations were higher for the VD group (n = 99; 8.25, IQR: 5.85–11.90) than for the CS group (n = 60; 7.34, IQR: 4.36–9.76; p = 0.040) in the postpartum samples but were not different between the two groups in the 3rd trimester. Women who underwent CS had a lower rate of increase in adiponectin concentration from the 3rd trimester to 30–45 days postpartum compared to those who underwent VD (β = -.15, 95% CI: -.28-.02, p = 0.030). Conclusion The CS procedure was associated with lower maternal circulating concentrations of adiponectin at 30–45 days postpartum, compared to the VD. PMID:27391647