WorldWideScience

Sample records for denatured state dynamics

  1. Single DNA denaturation and bubble dynamics

    DEFF Research Database (Denmark)

    Metzler, Ralf; Ambjörnsson, Tobias; Hanke, Andreas

    2009-01-01

    While the Watson-Crick double-strand is the thermodynamically stable state of DNA in a wide range of temperature and salt conditions, even at physiological conditions local denaturation bubbles may open up spontaneously due to thermal activation. By raising the ambient temperature, titration......, or by external forces in single molecule setups bubbles proliferate until full denaturation of the DNA occurs. Based on the Poland-Scheraga model we investigate both the equilibrium transition of DNA denaturation and the dynamics of the denaturation bubbles with respect to recent single DNA chain experiments...... for situations below, at, and above the denaturation transition. We also propose a new single molecule setup based on DNA constructs with two bubble zones to measure the bubble coalescence and extract the physical parameters relevant to DNA breathing. Finally we consider the interplay between denaturation...

  2. Single DNA denaturation and bubble dynamics

    International Nuclear Information System (INIS)

    Metzler, Ralf; Ambjoernsson, Tobias; Hanke, Andreas; Fogedby, Hans C

    2009-01-01

    While the Watson-Crick double-strand is the thermodynamically stable state of DNA in a wide range of temperature and salt conditions, even at physiological conditions local denaturation bubbles may open up spontaneously due to thermal activation. By raising the ambient temperature, titration, or by external forces in single molecule setups bubbles proliferate until full denaturation of the DNA occurs. Based on the Poland-Scheraga model we investigate both the equilibrium transition of DNA denaturation and the dynamics of the denaturation bubbles with respect to recent single DNA chain experiments for situations below, at, and above the denaturation transition. We also propose a new single molecule setup based on DNA constructs with two bubble zones to measure the bubble coalescence and extract the physical parameters relevant to DNA breathing. Finally we consider the interplay between denaturation bubbles and selectively single-stranded DNA binding proteins.

  3. Structural and dynamical study about denatured states of yeast phosphoglycerate kinase by neutrons scattering and X-rays

    International Nuclear Information System (INIS)

    Receveur, V.

    1997-01-01

    During a long time, the neutron scattering and X-rays techniques have not been used for the studies bearing on the folding of proteins. The compactness and the globularness of a protein are two structural characteristics describing the denatured states and the intermediate states of folding, and the neutrons and x-rays scattering are probably the two techniques the most appropriate to give this kind of information; they are sensible to the spatial extent and to the molecules compactness, and to their general shape. For these three or four last years, the works using these techniques are increasing, giving precious knowledge on the different steps of folding and on the interactions stabilizing the denatured or intermediate states. This thesis falls into this category. (N.C.)

  4. Dynamic and structural study of neocarzinostatin native and denatured states, by differential microcalorimetry, optical spectroscopies and X-ray and neutron scattering

    International Nuclear Information System (INIS)

    Russo, Daniela

    2000-01-01

    A structural and dynamic characterization of proteins denatured states is essential to the understanding of mechanisms which control proteins folding. It is in this framework that this study has been undertaken in taking as model the neocarzinostatin globular protein. It is formed with seven cell-layers which form a barrel pattern maintained by two bi-sulfur bonds. A full characterization of native and denatured states, both from structural and dynamic point of view, has been implemented with several techniques able to bring data at different levels. During the experiments, ncs has been stabilized by temperature and by the use of a chaotropic agent: the guanidinium chloride (gdmcl). Small angle x-ray and neutron scattering have allowed us to obtain data on the variation of the protein compactness in terms of gdmcl temperature and concentration. The diffusion spectra show that ncs loses completely its globular structure above 80 C or in presence of about 5 m of gdmcl. Temperature and concentration of half denaturation are tm= 70 C and cm=3.5 m (in heavy water), respectively. Spectra analysis of strongly denatured protein has allowed us to obtain values of its chain length and of its persistence length which are in agreement with those theoretically estimated. Experiments have been carried out too to measure the radius of gyration to zero concentration and the second virial coefficient of the solution in order to estimate the interactions between the molecules. A full characterization has been performed in terms of gdmcl temperature and concentration by fluorescence and circular dichroism. These two techniques reveal the variations of the local three-dimensional structure and secondary structure of the protein respectively. Microcalorimetry measurements have shown that thermal denaturation of ncs is completely reversible and has been used to measure the enthalpy variation during the transition. At last, it has been possible to study ncs intramolecular dynamics in

  5. Structural and dynamical study about denatured states of yeast phosphoglycerate kinase by neutrons scattering and X-rays; Etude structurale et dynamique des etats denatures de la phosphoglycerate kinase de levure par diffusion des neutrons et des rayons X

    Energy Technology Data Exchange (ETDEWEB)

    Receveur, V

    1997-04-28

    During a long time, the neutron scattering and X-rays techniques have not been used for the studies bearing on the folding of proteins. The compactness and the globularness of a protein are two structural characteristics describing the denatured states and the intermediate states of folding, and the neutrons and x-rays scattering are probably the two techniques the most appropriate to give this kind of information; they are sensible to the spatial extent and to the molecules compactness, and to their general shape. For these three or four last years, the works using these techniques are increasing, giving precious knowledge on the different steps of folding and on the interactions stabilizing the denatured or intermediate states. This thesis falls into this category. (N.C.).

  6. Studying pressure denaturation of a protein by molecular dynamics simulations.

    Science.gov (United States)

    Sarupria, Sapna; Ghosh, Tuhin; García, Angel E; Garde, Shekhar

    2010-05-15

    Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This "unfolding-up-on-squeezing" is counter-intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results-that pressure denatured states are water-swollen, and theoretical results-that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states-their water-swollen nature, retention of secondary structure, and overall compactness-mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure-dependent free energy of unfolding. The volume of unfolding of Snase is negative (approximately -60 mL/mol at 1 bar) and is relatively insensitive to pressure, leading to its unfolding in the pressure range of 1500-2000 bars. Interestingly, once the protein is sufficiently water swollen, the partial molar volume of the protein appears to be insensitive to further conformational expansion or unfolding. Specifically, water-swollen structures with relatively low radii of gyration have partial molar volume that are similar to that of significantly more unfolded states. We find that the compressibility change on unfolding is negligible, consistent with experiments. We also analyze hydration shell fluctuations to comment on the hydration contributions to protein compressibility. Our study demonstrates the utility of molecular simulations in estimating volumetric properties

  7. Brownian dynamics simulations of sequence-dependent duplex denaturation in dynamically superhelical DNA

    Science.gov (United States)

    Mielke, Steven P.; Grønbech-Jensen, Niels; Krishnan, V. V.; Fink, William H.; Benham, Craig J.

    2005-09-01

    The topological state of DNA in vivo is dynamically regulated by a number of processes that involve interactions with bound proteins. In one such process, the tracking of RNA polymerase along the double helix during transcription, restriction of rotational motion of the polymerase and associated structures, generates waves of overtwist downstream and undertwist upstream from the site of transcription. The resulting superhelical stress is often sufficient to drive double-stranded DNA into a denatured state at locations such as promoters and origins of replication, where sequence-specific duplex opening is a prerequisite for biological function. In this way, transcription and other events that actively supercoil the DNA provide a mechanism for dynamically coupling genetic activity with regulatory and other cellular processes. Although computer modeling has provided insight into the equilibrium dynamics of DNA supercoiling, to date no model has appeared for simulating sequence-dependent DNA strand separation under the nonequilibrium conditions imposed by the dynamic introduction of torsional stress. Here, we introduce such a model and present results from an initial set of computer simulations in which the sequences of dynamically superhelical, 147 base pair DNA circles were systematically altered in order to probe the accuracy with which the model can predict location, extent, and time of stress-induced duplex denaturation. The results agree both with well-tested statistical mechanical calculations and with available experimental information. Additionally, we find that sites susceptible to denaturation show a propensity for localizing to supercoil apices, suggesting that base sequence determines locations of strand separation not only through the energetics of interstrand interactions, but also by influencing the geometry of supercoiling.

  8. "Cooperative collapse" of the denatured state revealed through Clausius-Clapeyron analysis of protein denaturation phase diagrams.

    Science.gov (United States)

    Tischer, Alexander; Machha, Venkata R; Rösgen, Jörg; Auton, Matthew

    2018-02-19

    Protein phase diagrams have a unique potential to identify the presence of additional thermodynamic states even when non-2-state character is not readily apparent from the experimental observables used to follow protein unfolding transitions. Two-state analysis of the von Willebrand factor A3 domain has previously revealed a discrepancy in the calorimetric enthalpy obtained from thermal unfolding transitions as compared with Gibbs-Helmholtz analysis of free energies obtained from the Linear Extrapolation Method (Tischer and Auton, Prot Sci 2013; 22(9):1147-60). We resolve this thermodynamic conundrum using a Clausius-Clapeyron analysis of the urea-temperature phase diagram that defines how ΔH and the urea m-value interconvert through the slope of c m versus T, (∂cm/∂T)=ΔH/(mT). This relationship permits the calculation of ΔH at low temperature from m-values obtained through iso-thermal urea denaturation and high temperature m-values from ΔH obtained through iso-urea thermal denaturation. Application of this equation uncovers sigmoid transitions in both cooperativity parameters as temperature is increased. Such residual thermal cooperativity of ΔH and the m-value confirms the presence of an additional state which is verified to result from a cooperative phase transition between urea-expanded and thermally-compact denatured states. Comparison of the equilibria between expanded and compact denatured ensembles of disulfide-intact and carboxyamidated A3 domains reveals that introducing a single disulfide crosslink does not affect the presence of the additional denatured state. It does, however, make a small thermodynamically favorable free energy (∼-13 ± 1 kJ/mol) contribution to the cooperative denatured state collapse transition as temperature is raised and urea concentration is lowered. The thermodynamics of this "cooperative collapse" of the denatured state retain significant compensations between the enthalpy and entropy contributions to the overall

  9. Visualization of early events in acetic acid denaturation of HIV-1 protease: a molecular dynamics study.

    Directory of Open Access Journals (Sweden)

    Aditi Narendra Borkar

    Full Text Available Protein denaturation plays a crucial role in cellular processes. In this study, denaturation of HIV-1 Protease (PR was investigated by all-atom MD simulations in explicit solvent. The PR dimer and monomer were simulated separately in 9 M acetic acid (9 M AcOH solution and water to study the denaturation process of PR in acetic acid environment. Direct visualization of the denaturation dynamics that is readily available from such simulations has been presented. Our simulations in 9 M AcOH reveal that the PR denaturation begins by separation of dimer into intact monomers and it is only after this separation that the monomer units start denaturing. The denaturation of the monomers is flagged off by the loss of crucial interactions between the α-helix at C-terminal and surrounding β-strands. This causes the structure to transit from the equilibrium dynamics to random non-equilibrating dynamics. Residence time calculations indicate that denaturation occurs via direct interaction of the acetic acid molecules with certain regions of the protein in 9 M AcOH. All these observations have helped to decipher a picture of the early events in acetic acid denaturation of PR and have illustrated that the α-helix and the β-sheet at the C-terminus of a native and functional PR dimer should maintain both the stability and the function of the enzyme and thus present newer targets for blocking PR function.

  10. Ion-ion interactions in the denatured state contribute to the stabilization of CutA1 proteins.

    Science.gov (United States)

    Yutani, Katsuhide; Matsuura, Yoshinori; Naitow, Hisashi; Joti, Yasumasa

    2018-05-16

    In order to elucidate features of the denatured state ensembles that exist in equilibrium with the native state under physiological conditions, we performed 1.4-μs molecular dynamics (MD) simulations at 400 K and 450 K using the monomer subunits of three CutA1 mutants from Escherichia coli: an SH-free mutant (Ec0SH) with denaturation temperature (T d ) = 85.6 °C, a hydrophobic mutant (Ec0VV) with T d  = 113.3 °C, and an ionic mutant (Ec0VV_6) with T d  = 136.8 °C. The occupancy of salt bridges by the six substituted charged residues in Ec0VV_6 was 140.1% at 300 K and 89.5% at 450 K, indicating that even in the denatured state, salt bridge occupancy was high, approximately 60% of that at 300 K. From these results, we can infer that proteins from hyperthermophiles with a high ratio of charged residues are stabilized by a decrease in conformational entropy due to ion-ion interactions in the denatured state. The mechanism must be comparable to the stabilization conferred by disulfide bonds within a protein. This suggests that introduction of charged residues, to promote formation of salt bridges in the denatured state, would be a simple way to rationally design stability-enhanced mutants.

  11. Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

    Science.gov (United States)

    Tischer, Alexander; Auton, Matthew

    2013-01-01

    We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

  12. Denatured states of yeast cytochrome c induced by heat and guanidinium chloride are structurally and thermodynamically different.

    Science.gov (United States)

    Zaidi, Sobia; Haque, Md Anzarul; Ubaid-Ullah, Shah; Prakash, Amresh; Hassan, Md Imtaiyaz; Islam, Asimul; Batra, Janendra K; Ahmad, Faizan

    2017-05-01

    A sequence alignment of mammalian cytochromes c with yeast iso-1-cytochrome c (y-cyt-c) shows that the yeast protein contains five extra N-terminal residues. We have been interested in understanding the question: What is the role of these five extra N-terminal residues in folding and stability of the protein? To answer this question we have prepared five deletants of y-cyt-c by sequentially removing these extra residues. During our studies on the wild type (WT) protein and its deletants, we observed that the amount of secondary structure in the guanidinium chloride (GdmCl)-induced denatured (D) state of each protein is different from that of the heat-induced denatured (H) state. This finding is confirmed by the observation of an additional cooperative transition curve of optical properties between H and D states on the addition of different concentrations of GdmCl to the already heat denatured WT y-cyt-c and its deletants at pH 6.0 and 68°C. For each protein, analysis of transition curves representing processes, native (N) state ↔ D state, N state ↔ H state, and H state ↔ D state, was done to obtain Gibbs free energy changes associated with all the three processes. This analysis showed that, for each protein, thermodynamic cycle accommodates Gibbs free energies associated with transitions between N and D states, N and H states, and H and D states, the characteristics required for a thermodynamic function. All these experimental observations have been supported by our molecular dynamics simulation studies.

  13. Detection of urea-induced internal denaturation of dsDNA using solid-state nanopores.

    Science.gov (United States)

    Singer, Alon; Kuhn, Heiko; Frank-Kamenetskii, Maxim; Meller, Amit

    2010-11-17

    The ability to detect and measure dsDNA thermal fluctuations is of immense importance in understanding the underlying mechanisms responsible for transcription and replication regulation. We describe here the ability of solid-state nanopores to detect sub-nanometer changes in DNA structure as a result of chemically enhanced thermal fluctuations. In this study, we investigate the subtle changes in the mean effective diameter of a dsDNA molecule with 3-5 nm solid-state nanopores as a function of urea concentration and the DNA's AT content. Our studies reveal an increase in the mean effective diameter of a DNA molecule of approximately 0.6 nm at 8.7 M urea. In agreement with the mechanism of DNA local denaturation, we observe a sigmoid dependence of these effects on urea concentration. We find that the translocation times in urea are markedly slower than would be expected if the dynamics were governed primarily by viscous effects. Furthermore, we find that the sensitivity of the nanopore is sufficient to statistically differentiate between DNA molecules of nearly identical lengths differing only in sequence and AT content when placed in 3.5 M urea. Our results demonstrate that nanopores can detect subtle structural changes and are thus a valuable tool for detecting differences in biomolecules' environment.

  14. Detection of urea-induced internal denaturation of dsDNA using solid-state nanopores

    International Nuclear Information System (INIS)

    Singer, Alon; Kuhn, Heiko; Frank-Kamenetskii, Maxim; Meller, Amit

    2010-01-01

    The ability to detect and measure dsDNA thermal fluctuations is of immense importance in understanding the underlying mechanisms responsible for transcription and replication regulation. We describe here the ability of solid-state nanopores to detect sub-nanometer changes in DNA structure as a result of chemically enhanced thermal fluctuations. In this study, we investigate the subtle changes in the mean effective diameter of a dsDNA molecule with 3-5 nm solid-state nanopores as a function of urea concentration and the DNA's AT content. Our studies reveal an increase in the mean effective diameter of a DNA molecule of approximately 0.6 nm at 8.7 M urea. In agreement with the mechanism of DNA local denaturation, we observe a sigmoid dependence of these effects on urea concentration. We find that the translocation times in urea are markedly slower than would be expected if the dynamics were governed primarily by viscous effects. Furthermore, we find that the sensitivity of the nanopore is sufficient to statistically differentiate between DNA molecules of nearly identical lengths differing only in sequence and AT content when placed in 3.5 M urea. Our results demonstrate that nanopores can detect subtle structural changes and are thus a valuable tool for detecting differences in biomolecules' environment.

  15. Heterogeneity of equilibrium molten globule state of cytochrome c induced by weak salt denaturants under physiological condition.

    Directory of Open Access Journals (Sweden)

    Hamidur Rahaman

    Full Text Available While many proteins are recognized to undergo folding via intermediate(s, the heterogeneity of equilibrium folding intermediate(s along the folding pathway is less understood. In our present study, FTIR spectroscopy, far- and near-UV circular dichroism (CD, ANS and tryptophan fluorescence, near IR absorbance spectroscopy and dynamic light scattering (DLS were used to study the structural and thermodynamic characteristics of the native (N, denatured (D and intermediate state (X of goat cytochorme c (cyt-c induced by weak salt denaturants (LiBr, LiCl and LiClO4 at pH 6.0 and 25°C. The LiBr-induced denaturation of cyt-c measured by Soret absorption (Δε400 and CD ([θ]409, is a three-step process, N ↔ X ↔ D. It is observed that the X state obtained along the denaturation pathway of cyt-c possesses common structural and thermodynamic characteristics of the molten globule (MG state. The MG state of cyt-c induced by LiBr is compared for its structural and thermodynamic parameters with those found in other solvent conditions such as LiCl, LiClO4 and acidic pH. Our observations suggest: (1 that the LiBr-induced MG state of cyt-c retains the native Met80-Fe(III axial bond and Trp59-propionate interactions; (2 that LiBr-induced MG state of cyt-c is more compact retaining the hydrophobic interactions in comparison to the MG states induced by LiCl, LiClO4 and 0.5 M NaCl at pH 2.0; and (3 that there exists heterogeneity of equilibrium intermediates along the unfolding pathway of cyt-c as highly ordered (X1, classical (X2 and disordered (X3, i.e., D ↔ X3 ↔ X2 ↔ X1 ↔ N.

  16. Single Molecular Level Probing of Structure and Dynamics of Papain Under Denaturation.

    Science.gov (United States)

    Sengupta, Bhaswati; Chaudhury, Apala; Das, Nilimesh; Sen, Pratik

    2017-01-01

    Papain is a cysteine protease enzyme present in papaya and known to help in digesting peptide. Thus the structure and function of the active site of papain is of interest. The objective of present study is to unveil the overall structural transformation and the local structural change around the active site of papain as a function of chemical denaturant. Papain has been tagged at Cys-25 with a thiol specific fluorescence probe N-(7- dimethylamino-4-methylcoumarin-3-yl) iodoacetamide (DACIA). Guanidine hydrochloride (GnHCl) has been used as the chemical denaturant. Steady state, time-resolved, and single molecular level fluorescence techniques was applied to map the change in the local environment. It is found that papain undergoes a two-step denaturation in the presence of GnHCl. Fluorescence correlation spectroscopic (FCS) data indicate that the size (hydrodynamic diameter) of native papain is ~36.8 Å, which steadily increases to ~53 Å in the presence of 6M GnHCl. FCS study also reveals that the conformational fluctuation time of papain is 6.3 µs in its native state, which decreased to 2.7 µs in the presence of 0.75 M GnHCl. Upon further increase in GnHCl concentration the conformational fluctuation time increase monotonically till 6 M GnHCl, where the time constant is measured as 14 µs. On the other hand, the measurement of ellipticity, hence the helical structure, by circular dichroism spectroscopy is found to be incapable to capture such structural transformation. It is concluded that in the presence of small amount of GnHCl the active site of papain takes up a more compact structure (although the overall size increases) than in the native state, which has been designated as the intermediate state. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  17. Helical Propensity Affects the Conformational Properties of the Denatured State of Cytochrome c'.

    Science.gov (United States)

    Danielson, Travis A; Bowler, Bruce E

    2018-01-23

    Changing the helical propensity of a polypeptide sequence might be expected to affect the conformational properties of the denatured state of a protein. To test this hypothesis, alanines at positions 83 and 87 near the center of helix 3 of cytochrome c' from Rhodopseudomonas palustris were mutated to serine to decrease the stability of this helix. A set of 13 single histidine variants in the A83S/A87S background were prepared to permit assessment of the conformational properties of the denatured state using histidine-loop formation in 3 M guanidine hydrochloride. The data are compared with previous histidine-heme loop formation data for wild-type cytochrome c'. As expected, destabilization of helix 3 decreases the global stabilities of the histidine variants in the A83S/A87S background relative to the wild-type background. Loop stability versus loop size data yields a scaling exponent of 2.1 ± 0.2, similar to the value of 2.3 ± 0.2 obtained for wild-type cytochrome c'. However, the stabilities of all histidine-heme loops, which contain the helix 3 sequence segment, are increased in the A83S/A87S background compared to the wild-type background. Rate constants for histidine-heme loop breakage are similar for the wild-type and A83S/A87S variants. However, for histidine-heme loops that contain the helix 3 sequence segment, the rate constants for loop formation increase in the A83S/A87S background compared to the wild-type background. Thus, residual helical structure appears to stiffen the polypeptide chain slowing loop formation in the denatured state. The implications of these results for protein folding mechanisms are discussed. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  18. Denatured protein-coated docetaxel nanoparticles: Alterable drug state and cytosolic delivery.

    Science.gov (United States)

    Zhang, Li; Xiao, Qingqing; Wang, Yiran; Zhang, Chenshuang; He, Wei; Yin, Lifang

    2017-05-15

    Many lead compounds have a low solubility in water, which substantially hinders their clinical application. Nanosuspensions have been considered a promising strategy for the delivery of water-insoluble drugs. Here, denatured soy protein isolate (SPI)-coated docetaxel nanosuspensions (DTX-NS) were developed using an anti-solvent precipitation-ultrasonication method to improve the water-solubility of DTX, thus improving its intracellular delivery. DTX-NS, with a diameter of 150-250nm and drug-loading up to 18.18%, were successfully prepared by coating drug particles with SPI. Interestingly, the drug state of DTX-NS was alterable. Amorphous drug nanoparticles were obtained at low drug-loading, whereas at a high drug-loading, the DTX-NS drug was mainly present in the crystalline state. Moreover, DTX-NS could be internalized at high levels by cancer cells and enter the cytosol by lysosomal escape, enhancing cell cytotoxicity and apoptosis compared with free DTX. Taken together, denatured SPI has a strong stabilization effect on nanosuspensions, and the drug state in SPI-coated nanosuspensions is alterable by changing the drug-loading. Moreover, DTX-NS could achieve cytosolic delivery, generating enhanced cell cytotoxicity against cancer cells. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Fluorescence lifetime components reveal kinetic intermediate states upon equilibrium denaturation of carbonic anhydrase II.

    Science.gov (United States)

    Nemtseva, Elena V; Lashchuk, Olesya O; Gerasimova, Marina A; Melnik, Tatiana N; Nagibina, Galina S; Melnik, Bogdan S

    2017-12-21

    In most cases, intermediate states of multistage folding proteins are not 'visible' under equilibrium conditions but are revealed in kinetic experiments. Time-resolved fluorescence spectroscopy was used in equilibrium denaturation studies. The technique allows for detecting changes in the conformation and environment of tryptophan residues in different structural elements of carbonic anhydrase II which in its turn has made it possible to study the intermediate states of carbonic anhydrase II under equilibrium conditions. The results of equilibrium and kinetic experiments using wild-type bovine carbonic anhydrase II and its mutant form with the substitution of leucine for alanine at position 139 (L139A) were compared. The obtained lifetime components of intrinsic tryptophan fluorescence allowed for revealing that, the same as in kinetic experiments, under equilibrium conditions the unfolding of carbonic anhydrase II ensues through formation of intermediate states.

  20. Dynamics of Ionic Liquid-Assisted Refolding of Denatured Cytochrome c: A Study of Preferential Interactions toward Renaturation.

    Science.gov (United States)

    Singh, Upendra Kumar; Patel, Rajan

    2018-05-25

    In vitro refolding of denatured protein and the influence of the alkyl chain on the refolding of a protein were tested using long chain imidazolium chloride salts, 1-methyl-3-octylimidazolium chloride [C 8 mim][Cl], and 1-decyl-3-methylimidazolium chloride [C 10 mim][Cl]. The horse heart cytochrome c (h-cyt c) was denatured by urea and guanidinium hydrochloride (GdnHCl), as well as by base-induced denaturation at pH 13, to provide a broad overview of the overall refolding behavior. The variation in the alkyl chain of the ionic liquids (ILs) showed a profound effect on the refolding of denatured h-cyt c. The ligand-induced refolding was correlated to understand the mechanism of the conformational stability of proteins in aqueous solutions of ILs. The results showed that the long chain ILs having the [C 8 mim] + and [C 10 mim] + cations promote the refolding of alkali-denatured h-cyt c. The IL having the [C 10 mim] + cation efficiently refolded the alkali-denatured h-cyt c with the formation of the MG state, whereas the IL having the [C 8 mim] + cation, which is known to be compatible for protein stability, shows slight refolding and forms a different transition state. The lifetime results show successful refolding of alkaline-denatured h-cyt c by both of the ILs, however, more refolding was observed in the case of [C 10 mim][Cl], and this was correlated with the fast and medium lifetimes (τ 1 and τ 2 ) obtained, which show an increase accompanied by an increase in secondary structure. The hydrophobic interactions plays an important role in the refolding of chemically and alkali-denatured h-cyt c by long chain imidazolium ILs. The formation of the MG state by [C 10 mim][Cl] was also confirmed, as some regular structure exists far below the CMC of IL. The overall results suggested that the [C 10 mim] + cation bound to the unfolded h-cyt c triggers its refolding by electrostatic and hydrophobic interactions that stabilize the MG state.

  1. Sampling the Denatured State of Polypeptides in Water, Urea, and Guanidine Chloride to Strict Equilibrium Conditions with the Help of Massively Parallel Computers.

    Science.gov (United States)

    Meloni, Roberto; Camilloni, Carlo; Tiana, Guido

    2014-02-11

    The denatured state of polypeptides and proteins, stabilized by chemical denaturants like urea and guanidine chloride, displays residual secondary structure when studied by nuclear-magnetic-resonance spectroscopy. However, these experimental techniques are weakly sensitive, and thus molecular-dynamics simulations can be useful to complement the experimental findings. To sample the denatured state, we made use of massively-parallel computers and of a variant of the replica exchange algorithm, in which the different branches, connected with unbiased replicas, favor the formation and disruption of local secondary structure. The algorithm is applied to the second hairpin of GB1 in water, in urea, and in guanidine chloride. We show with the help of different criteria that the simulations converge to equilibrium. It results that urea and guanidine chloride, besides inducing some polyproline-II structure, have different effect on the hairpin. Urea disrupts completely the native region and stabilizes a state which resembles a random coil, while guanidine chloride has a milder effect.

  2. Dynamics and denaturation of a protein. Simulations and neutron scattering on staphylococcus nuclease

    International Nuclear Information System (INIS)

    Goupil-Lamy, Anne

    1997-01-01

    This research thesis reports simulations and experiments of inelastic scattering on the whole frequency spectrum to analyse the vibrations of the staphylococcus nuclease and its fragment, in order to study protein folding. Based on these experiments, information on eigenvectors which describe vibration modes can be directly obtained. Inelastic intensities are indeed fully determined by nuclear cross sections and the mean square displacement of each atom. Some experimentally noticed peaks are then explained by calculating a theoretical spectrum from an analysis of normal modes. The studied fragment is made of 136 c-terminal residues. The fragment structure obtained by molecular dynamics simulation is compared with available experimental data. Then, experiments of neutron scattering on the nuclease of staphylococcus and its fragment have been performed. Quasi elastic scattering spectra have been measured. The author then used simulations to try to reproduce the quasi-elastic spectrum. Experiments of inelastic scattering have then been performed [fr

  3. NMR backbone resonance assignments of the prodomain variants of BDNF in the urea denatured state.

    Science.gov (United States)

    Wang, Jing; Bains, Henrietta; Anastasia, Agustin; Bracken, Clay

    2018-04-01

    Brain derived neurotrophic factor (BDNF) is a member of the neurotrophin family of proteins which plays a central role in neuronal survival, growth, plasticity and memory. A single Val66Met variant has been identified in the prodomain of human BDNF that is associated with anxiety, depression and memory disorders. The structural differences within the full-length prodomain Val66 and Met66 isoforms could shed light on the mechanism of action of the Met66 and its impact on the development of neuropsychiatric-associated disorders. In the present study, we report the backbone 1 H, 13 C, and 15 N NMR assignments of both full-length Val66 and Met66 prodomains in the presence of 2 M urea. These conditions were utilized to suppress residual structure and aid subsequent native state structural investigations aimed at mapping and identifying variant-dependent conformational differences under native-state conditions.

  4. Origins of protein denatured state compactness and hydrophobic clustering in aqueous urea: inferences from nonpolar potentials of mean force.

    Science.gov (United States)

    Shimizu, Seishi; Chan, Hue Sun

    2002-12-01

    Free energies of pairwise hydrophobic association are simulated in aqueous solutions of urea at concentrations ranging from 0-8 M. Consistent with the expectation that hydrophobic interactions are weakened by urea, the association of relatively large nonpolar solutes is destabilized by urea. However, the association of two small methane-sized nonpolar solutes in water has the opposite tendency of being slightly strengthened by the addition of urea. Such size effects and the dependence of urea-induced stability changes on the configuration of nonpolar solutes are not predicted by solvent accessible surface area approaches based on energetic parameters derived from bulk-phase solubilities of model compounds. Thus, to understand hydrophobic interactions in proteins, it is not sufficient to rely solely on transfer experiment data that effectively characterize a single nonpolar solute in an aqueous environment but not the solvent-mediated interactions among two or more nonpolar solutes. We find that the m-values for the rate of change of two-methane association free energy with respect to urea concentration is a dramatically nonmonotonic function of the spatial separation between the two methanes, with a distance-dependent profile similar to the corresponding two-methane heat capacity of association in pure water. Our results rationalize the persistence of residual hydrophobic contacts in some proteins at high urea concentrations and explain why the heat capacity signature (DeltaC(P)) of a compact denatured state can be similar to DeltaC(P) values calculated by assuming an open random-coil-like unfolded state. Copyright 2002 Wiley-Liss, Inc.

  5. 1H, 15N and 13C assignments of domain 5 of Dictyostelium discoideum gelation factor (ABP-120) in its native and 8M urea-denatured states.

    Science.gov (United States)

    Hsu, Shang-Te Danny; Cabrita, Lisa D; Christodoulou, John; Dobson, Christopher M

    2009-06-01

    The gelation factor from Dictyostelium discoideum (ABP-120) is an actin binding protein consisting of six immunoglobulin (Ig) domains in the C-terminal rod domain. We have recently used the pair of domains 5 and 6 of ABP-120 as a model system for studying multi-domain nascent chain folding on the ribosome. Here we present the NMR assignments of domain 5 in its native and 8M urea-denatured states.

  6. Denatured fuel cycles

    International Nuclear Information System (INIS)

    Till, C.E.

    1979-01-01

    This paper traces the history of the denatured fuel concept and discusses the characteristics of fuel cycles based on the concept. The proliferation resistance of denatured fuel cycles, the reactor types they involve, and the limitations they place on energy generation potential are discussed. The paper concludes with some remarks on the outlook for such cycles

  7. Resonance assignment of disordered protein with repetitive and overlapping sequence using combinatorial approach reveals initial structural propensities and local restrictions in the denatured state

    Energy Technology Data Exchange (ETDEWEB)

    Malik, Nikita; Kumar, Ashutosh, E-mail: askutoshk@iitb.ac.in [Indian Institute of Technology Bombay, Department of Bioscience and Bioengineering (India)

    2016-09-15

    NMR resonance assignment of intrinsically disordered proteins poses a challenge because of the limited dispersion of amide proton chemical shifts. This becomes even more complex with the increase in the size of the system. Residue specific selective labeling/unlabeling experiments have been used to resolve the overlap, but require multiple sample preparations. Here, we demonstrate an assignment strategy requiring only a single sample of uniformly labeled {sup 13}C,{sup 15}N-protein. We have used a combinatorial approach, involving 3D-HNN, CC(CO)NH and 2D-MUSIC, which allowed us to assign a denatured centromeric protein Cse4 of 229 residues. Further, we show that even the less sensitive experiments, when used in an efficient manner can lead to the complete assignment of a complex system without the use of specialized probes in a relatively short time frame. The assignment of the amino acids discloses the presence of local structural propensities even in the denatured state accompanied by restricted motion in certain regions that provides insights into the early folding events of the protein.

  8. Resonance assignment of disordered protein with repetitive and overlapping sequence using combinatorial approach reveals initial structural propensities and local restrictions in the denatured state

    International Nuclear Information System (INIS)

    Malik, Nikita; Kumar, Ashutosh

    2016-01-01

    NMR resonance assignment of intrinsically disordered proteins poses a challenge because of the limited dispersion of amide proton chemical shifts. This becomes even more complex with the increase in the size of the system. Residue specific selective labeling/unlabeling experiments have been used to resolve the overlap, but require multiple sample preparations. Here, we demonstrate an assignment strategy requiring only a single sample of uniformly labeled "1"3C,"1"5N-protein. We have used a combinatorial approach, involving 3D-HNN, CC(CO)NH and 2D-MUSIC, which allowed us to assign a denatured centromeric protein Cse4 of 229 residues. Further, we show that even the less sensitive experiments, when used in an efficient manner can lead to the complete assignment of a complex system without the use of specialized probes in a relatively short time frame. The assignment of the amino acids discloses the presence of local structural propensities even in the denatured state accompanied by restricted motion in certain regions that provides insights into the early folding events of the protein.

  9. Insights into signal transduction by a hybrid FixL: Denaturation study of on and off states of a multi-domain oxygen sensor.

    Science.gov (United States)

    Guimarães, Wellinson G; Gondim, Ana C S; Costa, Pedro Mikael da Silva; Gilles-Gonzalez, Marie-Alda; Lopes, Luiz G F; Carepo, Marta S P; Sousa, Eduardo H S

    2017-07-01

    FixL from Rhizobium etli (ReFixL) is a hybrid oxygen sensor protein. Signal transduction in ReFixL is effected by a switch off of the kinase activity on binding of an oxygen molecule to ferrous heme iron in another domain. Cyanide can also inhibit the kinase activity upon binding to the heme iron in the ferric state. The unfolding by urea of the purified full-length ReFixL in both active pentacoordinate form, met-FixL(Fe III ) and inactive cyanomet-FixL (Fe III -CN - ) form was monitored by UV-visible absorption spectroscopy, circular dichroism (CD) and fluorescence spectroscopy. The CD and UV-visible absorption spectroscopy revealed two states during unfolding, whereas fluorescence spectroscopy identified a three-state unfolding mechanism. The unfolding mechanism was not altered for the active compared to the inactive state; however, differences in the ΔG H2O were observed. According to the CD results, compared to cyanomet-FixL, met-FixL was more stable towards chemical denaturation by urea (7.2 vs 4.8kJmol -1 ). By contrast, electronic spectroscopy monitoring of the Soret band showed cyanomet-FixL to be more stable than met-FixL (18.5 versus 36.2kJmol -1 ). For the three-state mechanism exhibited by fluorescence, the ΔG H2O for both denaturation steps were higher for the active-state met-FixL than for cyanomet-FixL. The overall stability of met-FixL is higher in comparison to cyanomet-FixL suggesting a more compact protein in the active form. Nonetheless, hydrogen bonding by bound cyanide in the inactive state promotes the stability of the heme domain. This work supports a model of signal transduction by FixL that is likely shared by other heme-based sensors. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Quantitative assessments of the distinct contributions of polypeptide backbone amides versus sidechain groups to chain expansion via chemical denaturation

    Science.gov (United States)

    Holehouse, Alex S.; Garai, Kanchan; Lyle, Nicholas; Vitalis, Andreas; Pappu, Rohit V.

    2015-01-01

    In aqueous solutions with high concentrations of chemical denaturants such as urea and guanidinium chloride (GdmCl) proteins expand to populate heterogeneous conformational ensembles. These denaturing environments are thought to be good solvents for generic protein sequences because properties of conformational distributions align with those of canonical random coils. Previous studies showed that water is a poor solvent for polypeptide backbones and therefore backbones form collapsed globular structures in aqueous solvents. Here, we ask if polypeptide backbones can intrinsically undergo the requisite chain expansion in aqueous solutions with high concentrations of urea and GdmCl. We answer this question using a combination of molecular dynamics simulations and fluorescence correlation spectroscopy. We find that the degree of backbone expansion is minimal in aqueous solutions with high concentrations denaturants. Instead, polypeptide backbones sample conformations that are denaturant-specific mixtures of coils and globules, with a persistent preference for globules. Therefore, typical denaturing environments cannot be classified as good solvents for polypeptide backbones. How then do generic protein sequences expand in denaturing environments? To answer this question, we investigated the effects of sidechains using simulations of two archetypal sequences with amino acid compositions that are mixtures of charged, hydrophobic, and polar groups. We find that sidechains lower the effective concentration of backbone amides in water leading to an intrinsic expansion of polypeptide backbones in the absence of denaturants. Additional dilution of the effective concentration of backbone amides is achieved through preferential interactions with denaturants. These effects lead to conformational statistics in denaturing environments that are congruent with those of canonical random coils. Our results highlight the role of sidechain-mediated interactions as determinants of the

  11. Dynamics of Vaginal Bacterial Communities in Women Developing Bacterial Vaginosis, Candidiasis, or No Infection, Analyzed by PCR-Denaturing Gradient Gel Electrophoresis and Real-Time PCR▿

    Science.gov (United States)

    Vitali, Beatrice; Pugliese, Ciro; Biagi, Elena; Candela, Marco; Turroni, Silvia; Bellen, Gert; Donders, Gilbert G. G.; Brigidi, Patrizia

    2007-01-01

    The microbial flora of the vagina plays a major role in preventing genital infections, including bacterial vaginosis (BV) and candidiasis (CA). An integrated approach based on PCR-denaturing gradient gel electrophoresis (PCR-DGGE) and real-time PCR was used to study the structure and dynamics of bacterial communities in vaginal fluids of healthy women and patients developing BV and CA. Universal eubacterial primers and Lactobacillus genus-specific primers, both targeted at 16S rRNA genes, were used in DGGE and real-time PCR analysis, respectively. The DGGE profiles revealed that the vaginal flora was dominated by Lactobacillus species under healthy conditions, whereas several potentially pathogenic bacteria were present in the flora of women with BV. Lactobacilli were the predominant bacterial population in the vagina for patients affected by CA, but changes in the composition of Lactobacillus species were observed. Real-time PCR analysis allowed the quantitative estimation of variations in lactobacilli associated with BV and CA diseases. A statistically significant decrease in the relative abundance of lactobacilli was found in vaginal fluids of patients with BV compared to the relative abundance of lactobacilli in the vaginal fluids of healthy women and patients with CA. PMID:17644631

  12. Dynamics of vaginal bacterial communities in women developing bacterial vaginosis, candidiasis, or no infection, analyzed by PCR-denaturing gradient gel electrophoresis and real-time PCR.

    Science.gov (United States)

    Vitali, Beatrice; Pugliese, Ciro; Biagi, Elena; Candela, Marco; Turroni, Silvia; Bellen, Gert; Donders, Gilbert G G; Brigidi, Patrizia

    2007-09-01

    The microbial flora of the vagina plays a major role in preventing genital infections, including bacterial vaginosis (BV) and candidiasis (CA). An integrated approach based on PCR-denaturing gradient gel electrophoresis (PCR-DGGE) and real-time PCR was used to study the structure and dynamics of bacterial communities in vaginal fluids of healthy women and patients developing BV and CA. Universal eubacterial primers and Lactobacillus genus-specific primers, both targeted at 16S rRNA genes, were used in DGGE and real-time PCR analysis, respectively. The DGGE profiles revealed that the vaginal flora was dominated by Lactobacillus species under healthy conditions, whereas several potentially pathogenic bacteria were present in the flora of women with BV. Lactobacilli were the predominant bacterial population in the vagina for patients affected by CA, but changes in the composition of Lactobacillus species were observed. Real-time PCR analysis allowed the quantitative estimation of variations in lactobacilli associated with BV and CA diseases. A statistically significant decrease in the relative abundance of lactobacilli was found in vaginal fluids of patients with BV compared to the relative abundance of lactobacilli in the vaginal fluids of healthy women and patients with CA.

  13. Fluctuating partially native-like topologies in the acid denatured ensemble of autolysis resistant HIV-1 protease.

    Science.gov (United States)

    Rout, Manoj Kumar; Hosur, Ramakrishna V

    2009-02-01

    Folding, in-vivo, starts from a denatured state and thus the nature of the denatured state would play an important role in directing the folding of a protein. We report here NMR characterization of the acid-denatured state of a mutant of HIV-1 protease, designed to prevent autolysis (Q7K, L33I, L63I) and to prevent cysteine oxidation (C67A and C95A). Secondary chemical shifts, TALOS analysis of chemical shifts and (15)N relaxation data (R(1), R(2), NOE) coupled with AABUF and hydrophobicity calculations, suggest formation of hydrophobic clusters and possibility of some partially native-like topologies in the acid denatured state of the protease. The structural and dynamics characteristics of the acid denatured PR seem to be considerably different from those of the guanidine or urea denatured states of some variants of PR. These would have implications for the folding and auto-processing of the enzyme in-vivo.

  14. Using fluorescence correlation spectroscopy to study conformational changes in denatured proteins.

    Science.gov (United States)

    Sherman, Eilon; Itkin, Anna; Kuttner, Yosef Yehuda; Rhoades, Elizabeth; Amir, Dan; Haas, Elisha; Haran, Gilad

    2008-06-01

    Fluorescence correlation spectroscopy (FCS) is a sensitive analytical tool that allows dynamics and hydrodynamics of biomolecules to be studied under a broad range of experimental conditions. One application of FCS of current interest is the determination of the size of protein molecules in the various states they sample along their folding reaction coordinate, which can be accessed through the measurement of diffusion coefficients. It has been pointed out that the analysis of FCS curves is prone to artifacts that may lead to erroneous size determination. To set the stage for FCS studies of unfolded proteins, we first show that the diffusion coefficients of small molecules as well as proteins can be determined accurately even in the presence of high concentrations of co-solutes that change the solution refractive index significantly. Indeed, it is found that the Stokes-Einstein relation between the measured diffusion coefficient and solution viscosity holds even in highly concentrated glycerol or guanidinium hydrochloride (GuHCl) solutions. These measurements form the basis for an investigation of the structure of the denatured state of two proteins, the small protein L and the larger, three-domain protein adenylate kinase (AK). FCS is found useful for probing expansion in the denatured state beyond the unfolding transition. It is shown that the denatured state of protein L expands as the denaturant concentration increases, in a process akin to the transition from a globule to a coil in polymers. This process continues at least up to 5 M GuHCl. On the other hand, the denatured state of AK does not seem to expand much beyond 2 M GuHCl, a result that is in qualitative accord with single-molecule fluorescence histograms. Because both the unfolding transition and the coil-globule transition of AK occur at a much lower denaturant concentration than those of protein L, a possible correlation between the two phenomena is suggested.

  15. [Effects of redox state of disulfide bonds on the intrinsic fluorescence and denaturation of Trx-fused gibberellin-induced cysteine-rich protein from Gymnadnia conopsea].

    Science.gov (United States)

    Zhang, Teng; Feng, Juan; Li, Yang; Chen, Rui; Tang, Li-Xia; Pang, Xiao-Feng; Ren, Zheng-Long

    2010-02-01

    In the present paper, thioredoxin-fused gibberellin-induced cysteine-rich protein from Gymnadnia conopsea, desigated as Trx-GcGASA and expressed prokaryotically, was purified and identified by using Ni(2+) -NTA affinity chromatography column and SDS-PAGE, and then its intrinsic fluorescence was investigated in the absence and presence of dithiothreitol (DTT), oxidized glutathione (GSSG), peroxide and guanidine hydrochloride (GdnHCl) by means of steady-state fluorescence spectroscopic methods. It was found that (1) at the neutral pH Trx-GcGASA had maximum fluorescence emission at 305 nm following excitation at different wavelengths varying from 250 to 280 nm, which was ascribed to the fluorescence emission from tyrosine residues. (2) The reduction of disulphide bonds lead to the changes in the relative fluorescence intensity between tyrosine and tryptophan residues from 0.7 to 1.8. (3) Both Tyr and Trp residues underwent 12%-21% decrease in fluorescence intensity with the addition of 0.5 mmol x L(-1) GSSG or 5 mmol x L(-1) peroxide. The latter was roughly consistent with the antioxidative activity reported in vivo. (4) No matter whether 1 mmol x L(-1) DTT was absent or present, the fusion protein could not be fully unfolded with lambda(max) Trx-GcGASA experienced GdnHCl-induced denaturation process, and the unfolding equilibrium curve could be well fitted by using two-state model, giving the Gibbs free energy change (deltaG) of 3.7 kJ x mol(-1). However, it was not the case for reduced Trx-GcGASA protein. The aforementioned experimental results will not only provide some guides to investigate the effects of fusion partner Trx on the unfolding thermodynamics, kinetics and refolding process of Trx-GcGASA, but also will be useful for further studies on the strucuture of GA-induced cysteine-rich protein with the help of spectroscopic methods.

  16. Denaturing gradient gel electrophoresis

    International Nuclear Information System (INIS)

    Kocherginskaya, S.A.; Cann, I.K.O.; Mackie, R.I.

    2005-01-01

    It is worthwhile considering that only some 30 species make up the bulk of the bacterial population in human faeces at any one time based on the classical cultivation-based approach. The situation in the rumen is similar. Thus, it is practical to focus on specific groups of interest within the complex community. These may be the predominant or the most active species, specific physiological groups or readily identifiable (genetic) clusters of phylogenetically related organisms. Several 16S rDNA fingerprinting techniques can be invaluable for selecting and monitoring sequences or phylogenetic groups of interest and are described below. Over the past few decades, considerable attention was focussed on the identification of pure cultures of microbes on the basis of genetic polymorphisms of DNA encoding rRNA such as ribotyping, amplified fragment length polymorphism and randomly amplified polymorphic DNA. However, many of these methods require prior cultivation and are less suitable for use in analysis of complex mixed populations although important in describing cultivated microbial diversity in molecular terms. Much less attention was given to molecular characterization of complex communities. In particular, research into diversity and community structure over time has been revolutionized by the advent of molecular fingerprinting techniques for complex communities. Denaturing or temperature gradient gel electrophoresis (DGGE/TGGE) methods have been successfully applied to the analysis of human, pig, cattle, dog and rodent intestinal populations

  17. Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

    Science.gov (United States)

    Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

    2018-05-25

    Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  18. Microwave-enhanced folding and denaturation of globular proteins

    DEFF Research Database (Denmark)

    Bohr, Henrik; Bohr, Jakob

    2000-01-01

    It is shown that microwave irradiation can affect the kinetics of the folding process of some globular proteins, especially beta-lactoglobulin. At low temperature the folding from the cold denatured phase of the protein is enhanced, while at a higher temperature the denaturation of the protein from...... its folded state is enhanced. In the latter case, a negative temperature gradient is needed for the denaturation process, suggesting that the effects of the microwaves are nonthermal. This supports the notion that coherent topological excitations can exist in proteins. The application of microwaves...

  19. Hysteresis in pressure-driven DNA denaturation.

    Directory of Open Access Journals (Sweden)

    Enrique Hernández-Lemus

    Full Text Available In the past, a great deal of attention has been drawn to thermal driven denaturation processes. In recent years, however, the discovery of stress-induced denaturation, observed at the one-molecule level, has revealed new insights into the complex phenomena involved in the thermo-mechanics of DNA function. Understanding the effect of local pressure variations in DNA stability is thus an appealing topic. Such processes as cellular stress, dehydration, and changes in the ionic strength of the medium could explain local pressure changes that will affect the molecular mechanics of DNA and hence its stability. In this work, a theory that accounts for hysteresis in pressure-driven DNA denaturation is proposed. We here combine an irreversible thermodynamic approach with an equation of state based on the Poisson-Boltzmann cell model. The latter one provides a good description of the osmotic pressure over a wide range of DNA concentrations. The resulting theoretical framework predicts, in general, the process of denaturation and, in particular, hysteresis curves for a DNA sequence in terms of system parameters such as salt concentration, density of DNA molecules and temperature in addition to structural and configurational states of DNA. Furthermore, this formalism can be naturally extended to more complex situations, for example, in cases where the host medium is made up of asymmetric salts or in the description of the (helical-like charge distribution along the DNA molecule. Moreover, since this study incorporates the effect of pressure through a thermodynamic analysis, much of what is known from temperature-driven experiments will shed light on the pressure-induced melting issue.

  20. 27 CFR 19.456 - Adding denaturants.

    Science.gov (United States)

    2010-04-01

    ... proprietor shall submit a flow diagram of the intended process or method of adding denaturants. (Sec. 201... OF THE TREASURY LIQUORS DISTILLED SPIRITS PLANTS Denaturing Operations and Manufacture of Articles...

  1. Combination of Markov state models and kinetic networks for the analysis of molecular dynamics simulations of peptide folding.

    Science.gov (United States)

    Radford, Isolde H; Fersht, Alan R; Settanni, Giovanni

    2011-06-09

    Atomistic molecular dynamics simulations of the TZ1 beta-hairpin peptide have been carried out using an implicit model for the solvent. The trajectories have been analyzed using a Markov state model defined on the projections along two significant observables and a kinetic network approach. The Markov state model allowed for an unbiased identification of the metastable states of the system, and provided the basis for commitment probability calculations performed on the kinetic network. The kinetic network analysis served to extract the main transition state for folding of the peptide and to validate the results from the Markov state analysis. The combination of the two techniques allowed for a consistent and concise characterization of the dynamics of the peptide. The slowest relaxation process identified is the exchange between variably folded and denatured species, and the second slowest process is the exchange between two different subsets of the denatured state which could not be otherwise identified by simple inspection of the projected trajectory. The third slowest process is the exchange between a fully native and a partially folded intermediate state characterized by a native turn with a proximal backbone H-bond, and frayed side-chain packing and termini. The transition state for the main folding reaction is similar to the intermediate state, although a more native like side-chain packing is observed.

  2. Partially folded intermediates during trypsinogen denaturation

    Directory of Open Access Journals (Sweden)

    Martins N.F.

    1999-01-01

    Full Text Available The equilibrium unfolding of bovine trypsinogen was studied by circular dichroism, differential spectra and size exclusion HPLC. The change in free energy of denaturation was = 6.99 ± 1.40 kcal/mol for guanidine hydrochloride and = 6.37 ± 0.57 kcal/mol for urea. Satisfactory fits of equilibrium unfolding transitions required a three-state model involving an intermediate in addition to the native and unfolded forms. Size exclusion HPLC allowed the detection of an intermediate population of trypsinogen whose Stokes radii varied from 24.1 ± 0.4 Å to 26.0 ± 0.3 Å for 1.5 M and 2.5 M guanidine hydrochloride, respectively. During urea denaturation, the range of Stokes radii varied from 23.9 ± 0.3 Å to 25.7 ± 0.6 Å for 4.0 M and 6.0 M urea, respectively. Maximal intrinsic fluorescence was observed at about 3.8 M urea with 8-aniline-1-naphthalene sulfonate (ANS binding. These experimental data indicate that the unfolding of bovine trypsinogen is not a simple transition and suggest that the equilibrium intermediate population comprises one intermediate that may be characterized as a molten globule. To obtain further insight by studying intermediates representing different stages of unfolding, we hope to gain a better understanding of the complex interrelations between protein conformation and energetics.

  3. Cold denaturation of the HIV-1 protease monomer

    DEFF Research Database (Denmark)

    Rösner, Heike Ilona; Caldarini, Martina; Prestel, Andreas

    2017-01-01

    The HIV-1-protease is a complex protein which in its active form adopts a homodimer dominated by -sheet structures. We have discovered a cold-denatured state of the monomeric subunit of HIV-1-protease which is populated above 0ºC and therefore directly accessible to various spectroscopic approac...

  4. Excited-state molecular photoionization dynamics

    International Nuclear Information System (INIS)

    Pratt, S.T.

    1995-01-01

    This review presents a survey of work using resonance-enhanced multiphoton ionization and double-resonance techniques to study excited-state photoionization dynamics in molecules. These techniques routinely provide detail and precision that are difficult to achieve in single-photon ionization from the ground state. The review not only emphasizes new aspects of photoionization revealed in the excited-state experiments but also shows how the excited-state techniques can provide textbook illustrations of some fundamental mechanisms in molecular photoionization dynamics. Most of the examples are confined to diatomic molecules. (author)

  5. Reversible thermal denaturation of immobilized rhodanese

    International Nuclear Information System (INIS)

    Horowitz, P.; Bowman, S.

    1987-01-01

    For the first time, the enzyme rhodanese had been refolded after thermal denaturation. This was previously not possible because of the strong tendency for the soluble enzyme to aggregate at temperatures above 37 degrees C. The present work used rhodanese that was covalently coupled to a solid support under conditions that were found to preserve enzyme activity. Rhodanese was immobilized using an N-hydroxymalonimidyl derivative of Sepharose containing a 6-carbon spacer. The number of immobilized competent active sites was measured by using [ 35 S]SO 3 (2-) to form an active site persulfide that is the obligatory catalytic intermediate. Soluble enzyme was irreversibly inactivated in 10 min at 52 degrees C. The immobilized enzyme regained at least 30% of its original activity even after boiling for 20 min. The immobilized enzyme had a Km and Vmax that were each approximately 3 times higher than the corresponding values for the native enzyme. After preincubation at high temperatures, progress curves for the immobilized enzyme showed induction periods of up to 5 min before attaining apparently linear steady states. The pH dependence of the activity was the same for both the soluble and the immobilized enzyme. These results indicate significant stabilization of rhodanese after immobilization, and instabilities caused by adventitious solution components are not the sole reasons for irreversibility of thermal denaturation seen with the soluble enzyme. The results are consistent with models for rhodanese that invoke protein association as a major cause of inactivation of the enzyme. Furthermore, the induction period in the progress curves is consistent with studies which show that rhodanese refolding proceeds through intermediate states

  6. State dynamics of a double sandbar system

    NARCIS (Netherlands)

    Price, T.D.; Ruessink, B.G.

    2011-01-01

    A 9.3-year dataset of low-tide time-exposure images from Surfers Paradise, Northern Gold Coast, Australia was used to characterise the state dynamics of a double sandbar system. The morphology of the nearshore sandbars was described by means of the sequential bar state classification scheme of

  7. State-to-state dynamics of molecular energy transfer

    Energy Technology Data Exchange (ETDEWEB)

    Gentry, W.R.; Giese, C.F. [Univ. of Minnesota, Minneapolis (United States)

    1993-12-01

    The goal of this research program is to elucidate the elementary dynamical mechanisms of vibrational and rotational energy transfer between molecules, at a quantum-state resolved level of detail. Molecular beam techniques are used to isolate individual molecular collisions, and to control the kinetic energy of collision. Lasers are used both to prepare specific quantum states prior to collision by stimulated-emission pumping (SEP), and to measure the distribution of quantum states in the collision products by laser-induced fluorescence (LIF). The results are interpreted in terms of dynamical models, which may be cast in a classical, semiclassical or quantum mechanical framework, as appropriate.

  8. Extended Lagrangian Excited State Molecular Dynamics.

    Science.gov (United States)

    Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

    2018-02-13

    An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

  9. State estimation for integrated vehicle dynamics control

    NARCIS (Netherlands)

    Zuurbier, J.; Bremmer, P.

    2002-01-01

    This paper discusses a vehicle controller and a state estimator that was implemented and tested in a vehicle equipped with a combined braking and chassis control system to improve handling. The vehicle dynamics controller consists of a feed forward body roll compensation and a feedback stability

  10. Use of anionic denaturing detergents to purify insoluble proteins after overexpression

    Directory of Open Access Journals (Sweden)

    Schlager Benjamin

    2012-12-01

    Full Text Available Background Many proteins form insoluble protein aggregates, called “inclusion bodies”, when overexpressed in E. coli. This is the biggest obstacle in biotechnology. Ever since the reversible denaturation of proteins by chaotropic agents such as urea or guanidinium hydrochloride had been shown, these compounds were predominantly used to dissolve inclusion bodies. Other denaturants exist but have received much less attention in protein purification. While the anionic, denaturing detergent sodiumdodecylsulphate (SDS is used extensively in analytical SDS-PAGE, it has rarely been used in preparative purification. Results Here we present a simple and versatile method to purify insoluble, hexahistidine-tagged proteins under denaturing conditions. It is based on dissolution of overexpressing bacterial cells in a buffer containing sodiumdodecylsulfate (SDS and whole-lysate denaturation of proteins. The excess of detergent is removed by cooling and centrifugation prior to affinity purification. Host- and overexpressed proteins do not co-precipitate with SDS and the residual concentration of detergent is compatible with affinity purification on Ni/NTA resin. We show that SDS can be replaced with another ionic detergent, Sarkosyl, during purification. Key advantages over denaturing purification in urea or guanidinium are speed, ease of use, low cost of denaturant and the compatibility of buffers with automated FPLC. Conclusion Ionic, denaturing detergents are useful in breaking the solubility barrier, a major obstacle in biotechnology. The method we present yields detergent-denatured protein. Methods to refold proteins from a detergent denatured state are known and therefore we propose that the procedure presented herein will be of general application in biotechnology.

  11. Photoionization dynamics of excited molecular states

    International Nuclear Information System (INIS)

    Dehmer, J.L.; O'Halloran, M.A.; Tomkins, F.S.; Dehmer, P.M.; Pratt, S.T.

    1987-01-01

    Resonance Enhanced Multiphoton Ionization (REMPI) utilizes tunable dye lasers to ionize an atom or molecule by first preparing an excited state by multiphoton absorption and then ionizing that state before it can decay. This process is highly selective with respect to both the initial and resonant intermediate states of the target, and it can be extremely sensitive. In addition, the products of the REMPI process can be detected as needed by analyzing the resulting electrons, ions, fluorescence, or by additional REMPI. This points to a number of opportunities for exploring excited state physics and chemistry at the quantum-state-specific level. Here we will first give a brief overview of the large variety of experimental approaches to excited state phenomena made possible by REMPI. Then we will examine in more detail, recent studies of the three photon resonant, four photon (3 + 1) ionization of H 2 via the C 'PI/sup u/ state. Strong non-Franck-Condon behavior in the photoelectron spectra of this nominally simple Rydberg state has led to the examination of a variety of dynamical mechanisms. Of these, the role of doubly excited autoionizing states now seems decisive. Progress on photoelectron studies of autoionizing states in H 2 , excited in a (2 + 1) REMPI process via the E, F 1 Σ/sub g/ + will also be briefly discussed. 26 refs., 7 figs

  12. Vibrational energy relaxation: proposed pathway of fast local chromatin denaturation

    International Nuclear Information System (INIS)

    Harder, D.; Greinert, R.

    2002-01-01

    The molecular mechanism responsible for the a component of exchange-type chromosome aberrations, of chromosome fragmentation and of reproductive cell death is one of the unsolved issues of radiation biology. Under review is whether vibrational energy relaxation in the constitutive biopolymers of chromatin, induced by inelastic energy deposition events and mediated via highly excited vibrational states, may provide a pathway of fast local chromatin denaturation, thereby producing the severe DNA lesion able to interact chemically with other, non-damaged chromatin. (author)

  13. The dynamic state monitoring of bearings system

    Directory of Open Access Journals (Sweden)

    Marek Krynke

    2015-03-01

    Full Text Available The article discusses the methods of dynamic state monitoring of bearings system. A vibration signal contains important technical information about the machine condition and is currently the most frequently used in diagnostic bearings systems. One of the main ad-vantages of machine condition monitoring is identifying the cause of failure of the bearings and taking preventative measures, otherwise the operation of such a machine will lead to frequent replacement of the bearings. Monitoring changes in the course of the operation of machin-ery repair strategies allows keeping the conditioned state of dynamic failure conditioned preventive repairs and repairs after-failure time. In addition, the paper also presents the fundamental causes of bearing failure and identifies mechanisms related to the creation of any type of damage.

  14. Learning State Space Dynamics in Recurrent Networks

    Science.gov (United States)

    Simard, Patrice Yvon

    Fully recurrent (asymmetrical) networks can be used to learn temporal trajectories. The network is unfolded in time, and backpropagation is used to train the weights. The presence of recurrent connections creates internal states in the system which vary as a function of time. The resulting dynamics can provide interesting additional computing power but learning is made more difficult by the existence of internal memories. This study first exhibits the properties of recurrent networks in terms of convergence when the internal states of the system are unknown. A new energy functional is provided to change the weights of the units in order to the control the stability of the fixed points of the network's dynamics. The power of the resultant algorithm is illustrated with the simulation of a content addressable memory. Next, the more general case of time trajectories on a recurrent network is studied. An application is proposed in which trajectories are generated to draw letters as a function of an input. In another application of recurrent systems, a neural network certain temporal properties observed in human callosally sectioned brains. Finally the proposed algorithm for stabilizing dynamics around fixed points is extended to one for stabilizing dynamics around time trajectories. Its effects are illustrated on a network which generates Lisajous curves.

  15. On the dynamics of generalized coherent states

    International Nuclear Information System (INIS)

    Nikolov, B.A.; Trifonov, D.A.

    1981-01-01

    The exact and stable evolutions of generalized coherent states (GCS) for quantum system are considered by making use of the time- dependent integrals of motion method and of the Klauder approach to the relationship between quantum and classical mechanics. It is shown that one can construct for any quantum system overcomplete family of states, related to the unitary representations of the Lie group G by means of integral of motion generators, and the possibility of using this group as a dynamic symmetry group is pointed out. The relation of the GCS with quantum measurement theory is also established [ru

  16. Mutation of charged residues to neutral ones accelerates urea denaturation of HP-35.

    Science.gov (United States)

    Wei, Haiyan; Yang, Lijiang; Gao, Yi Qin

    2010-09-16

    Following the studies of urea denaturation of β-hairpins using molecular dynamics, in this paper, molecular dynamics simulations of two peptides, a 35 residue three helix bundle villin headpiece protein HP-35 and its doubly norleucine-substituent mutant (Lys24Nle/Lys29Nle) HP-35 NleNle, were undertaken in urea solutions to understand the molecular mechanism of urea denaturation of α-helices. The mutant HP-35 NleNle was found to denature more easily than the wild type. During the expansion of the small hydrophobic core, water penetration occurs first, followed by that of urea molecules. It was also found that the initial hydration of the peptide backbone is achieved through water hydrogen bonding with the backbone CO groups during the denaturation of both polypeptides. The mutation of the two charged lysine residues to apolar norleucine enhances the accumulation of urea near the hydrophobic core and facilitates the denaturation process. Urea also interacts directly with the peptide backbone as well as side chains, thereby stabilizing nonnative conformations. The mechanism revealed here is consistent with the previous study on secondary structure of β-hairpin polypeptide, GB1, PEPTIDE 1, and TRPZIP4, suggesting that there is a general mechanism in the denaturation of protein backbone hydrogen bonds by urea.

  17. Slope-scale dynamic states of rockfalls

    Science.gov (United States)

    Agliardi, F.; Crosta, G. B.

    2009-04-01

    Rockfalls are common earth surface phenomena characterised by complex dynamics at the slope scale, depending on local block kinematics and slope geometry. We investigated the nature of this slope-scale dynamics by parametric 3D numerical modelling of rockfalls over synthetic slopes with different inclination, roughness and spatial resolution. Simulations were performed through an original code specifically designed for rockfall modeling, incorporating kinematic and hybrid algorithms with different damping functions available to model local energy loss by impact and pure rolling. Modelling results in terms of average velocity profiles suggest that three dynamic regimes (i.e. decelerating, steady-state and accelerating), previously recognized in the literature through laboratory experiments on granular flows, can set up at the slope scale depending on slope average inclination and roughness. Sharp changes in rock fall kinematics, including motion type and lateral dispersion of trajectories, are associated to the transition among different regimes. Associated threshold conditions, portrayed in "phase diagrams" as slope-roughness critical lines, were analysed depending on block size, impact/rebound angles, velocity and energy, and model spatial resolution. Motion in regime B (i.e. steady state) is governed by a slope-scale "viscous friction" with average velocity linearly related to the sine of slope inclination. This suggest an analogy between rockfall motion in regime B and newtonian flow, whereas in regime C (i.e. accelerating) an analogy with a dilatant flow was observed. Thus, although local behavior of single falling blocks is well described by rigid body dynamics, the slope scale dynamics of rockfalls seem to statistically approach that of granular media. Possible outcomes of these findings include a discussion of the transition from rockfall to granular flow, the evaluation of the reliability of predictive models, and the implementation of criteria for a

  18. Excited state dynamics of DNA bases

    Czech Academy of Sciences Publication Activity Database

    Kleinermanns, K.; Nachtigallová, Dana; de Vries, M. S.

    2013-01-01

    Roč. 32, č. 2 (2013), s. 308-342 ISSN 0144-235X R&D Projects: GA ČR GAP208/12/1318 Grant - others:National Science Foundation(US) CHE-0911564; NASA (US) NNX12AG77G; Deutsche Forschungsgemeinschaft(DE) SFB 663; Deutsche Forschungsgemeinschaft(DE) KI 531-29 Institutional support: RVO:61388963 Keywords : DNA bases * nucleobases * excited state * dynamics * computations * gas phase * conical intersections Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.920, year: 2013

  19. Reversibility of partial denaturation of DNA

    International Nuclear Information System (INIS)

    Acuna, M.I.; Mingot, F.; Davila, C.A.

    1976-01-01

    The recovery of hypochromicity in a partially denatured DNA sample when salt concentration is suddenly increased at a intermediate stage of the thermal transition is studied. The results of CsCl gradient analysis, PEG/DEX partition analysis, behaviour in a new thermal transition hydrodynamic properties and transforming ability, support the view that the process is an intramolecular double chain denaturation. The degree of denaturation irreversibility is dependent on single chain molecular weight of DNA (discontinuities denisty) and upon the helicity value at which salt concentration jump is performed. Both dependences are formally interpreted according to Elton's model for base distribution in DNA. Kinetically the process behaves as being an hydrodynamically limited rewinding. (author)

  20. Bacterial dynamics and metabolite changes in solid-state acetic acid fermentation of Shanxi aged vinegar.

    Science.gov (United States)

    Li, Sha; Li, Pan; Liu, Xiong; Luo, Lixin; Lin, Weifeng

    2016-05-01

    Solid-state acetic acid fermentation (AAF), a natural or semi-controlled fermentation process driven by reproducible microbial communities, is an important technique to produce traditional Chinese cereal vinegars. Highly complex microbial communities and metabolites are involved in traditional Chinese solid-state AAF, but the association between microbiota and metabolites during this process are still poorly understood. In this study, we performed amplicon 16S rRNA gene sequencing on the Illumina MiSeq platform, PCR-denaturing gradient gel electrophoresis, and metabolite analysis to trace the bacterial dynamics and metabolite changes under AAF process. A succession of bacterial assemblages was observed during the AAF process. Lactobacillales dominated all the stages. However, Acetobacter species in Rhodospirillales were considerably accelerated during AAF until the end of fermentation. Quantitative PCR results indicated that the biomass of total bacteria showed a "system microbe self-domestication" process in the first 3 days, and then peaked at the seventh day before gradually decreasing until the end of AAF. Moreover, a total of 88 metabolites, including 8 organic acids, 16 free amino acids, and 66 aroma compounds were detected during AAF. Principal component analysis and cluster analyses revealed the high correlation between the dynamics of bacterial community and metabolites.

  1. Effect of dynamic high pressure homogenization on the aggregation state of soy protein.

    Science.gov (United States)

    Keerati-U-Rai, Maneephan; Corredig, Milena

    2009-05-13

    Although soy proteins are often employed as functional ingredients in oil-water emulsions, very little is known about the aggregation state of the proteins in solution and whether any changes occur to soy protein dispersions during homogenization. The effect of dynamic high pressure homogenization on the aggregation state of the proteins was investigated using microdifferential scanning calorimetry and high performance size exclusion chromatography coupled with multiangle laser light scattering. Soy protein isolates as well as glycinin and beta-conglycinin fractions were prepared from defatted soy flakes and redispersed in 50 mM sodium phosphate buffer at pH 7.4. The dispersions were then subjected to homogenization at two different pressures, 26 and 65 MPa. The results demonstrated that dynamic high pressure homogenization causes changes in the supramolecular structure of the soy proteins. Both beta-conglycinin and glycinin samples had an increased temperature of denaturation after homogenization. The chromatographic elution profile showed a reduction in the aggregate concentration with homogenization pressure for beta-conglycinin and an increase in the size of the soluble aggregates for glycinin and soy protein isolate.

  2. 9 CFR 325.13 - Denaturing procedures.

    Science.gov (United States)

    2010-01-01

    ... the appropriate agent shall be used to give the material a distinctive color, odor, or taste so that... thoroughly mixing therein denaturing oil, No. 2 fuel oil, brucine dissolved in a mixture of alcohol and pine... distinctive a color, odor, or taste that it cannot be confused with an article of human food. [35 FR 15605...

  3. Quench dynamics of topological maximally entangled states.

    Science.gov (United States)

    Chung, Ming-Chiang; Jhu, Yi-Hao; Chen, Pochung; Mou, Chung-Yu

    2013-07-17

    We investigate the quench dynamics of the one-particle entanglement spectra (OPES) for systems with topologically nontrivial phases. By using dimerized chains as an example, it is demonstrated that the evolution of OPES for the quenched bipartite systems is governed by an effective Hamiltonian which is characterized by a pseudospin in a time-dependent pseudomagnetic field S(k,t). The existence and evolution of the topological maximally entangled states (tMESs) are determined by the winding number of S(k,t) in the k-space. In particular, the tMESs survive only if nontrivial Berry phases are induced by the winding of S(k,t). In the infinite-time limit the equilibrium OPES can be determined by an effective time-independent pseudomagnetic field Seff(k). Furthermore, when tMESs are unstable, they are destroyed by quasiparticles within a characteristic timescale in proportion to the system size.

  4. Dynamic state switching in nonlinear multiferroic cantilevers

    Science.gov (United States)

    Wang, Yi; Onuta, Tiberiu-Dan; Long, Christian J.; Lofland, Samuel E.; Takeuchi, Ichiro

    2013-03-01

    We demonstrate read-write-read-erase cyclical mechanical-memory properties of all-thin-film multiferroic heterostructured Pb(Zr0.52Ti0.48) O3 / Fe0.7Ga0.3 cantilevers when a high enough voltage around the resonant frequency of the device is applied on the Pb(Zr0.52Ti0.48) O3 piezo-film. The device state switching process occurs due to the presence of a hysteresis loop in the piezo-film frequency response, which comes from the nonlinear behavior of the cantilever. The reference frequency at which the strain-mediated Fe0.7Ga0.3 based multiferroic device switches can also be tuned by applying a DC magnetic field bias that contributes to the increase of the cantilever effective stiffness. The switching dynamics is mapped in the phase space of the device measured transfer function characteristic for such high piezo-film voltage excitation, providing additional information on the dynamical stability of the devices.

  5. Glutamate Induced Thermal Equilibrium Intermediate and Counteracting Effect on Chemical Denaturation of Proteins.

    Science.gov (United States)

    Anumalla, Bramhini; Prabhu, N Prakash

    2018-01-25

    When organisms are subjected to stress conditions, one of their adaptive responses is accumulation of small organic molecules called osmolytes. These osmolytes affect the structure and stability of the biological macromolecules including proteins. The present study examines the effect of a negatively charged amino acid osmolyte, glutamate (Glu), on two model proteins, ribonuclease A (RNase A) and α-lactalbumin (α-LA), which have positive and negative surface charges at pH 7, respectively. These proteins follow two-state unfolding transitions during both heat and chemical induced denaturation processes. The addition of Glu stabilizes the proteins against temperature and induces an early equilibrium intermediate during unfolding. The stability is found to be enthalpy-driven, and the free energy of stabilization is more for α-LA compared to RNase A. The decrease in the partial molar volume and compressibility of both of the proteins in the presence of Glu suggests that the proteins attain a more compact state through surface hydration which could provide a more stable conformation. This is also supported by molecule dynamic simulation studies which demonstrate that the water density around the proteins is increased upon the addition of Glu. Further, the intermediates could be completely destabilized by lower concentrations (∼0.5 M) of guanidinium chloride and salt. However, urea subverts the Glu-induced intermediate formed by α-LA, whereas it only slightly destabilizes in the case of RNase A which has a positive surface charge and could possess charge-charge interactions with Glu. This suggests that, apart from hydration, columbic interactions might also contribute to the stability of the intermediate. Gdm-induced denaturation of RNase A and α-LA in the absence and the presence of Glu at different temperatures was carried out. These results also show the Glu-induced stabilization of both of the proteins; however, all of the unfolding transitions followed two-state

  6. Alcohol-induced structural transitions in the acid-denatured Bacillus licheniformis α-amylase

    Directory of Open Access Journals (Sweden)

    Adyani Azizah Abd Halim

    2017-01-01

    Full Text Available Alcohol-induced structural changes in the acid-denatured Bacillus licheniformis α-amylase (BLA at pH 2.0 were studied by far-ultra violet circular dichroism, intrinsic, three-dimensional and 8-anilino-1-naphthalene sulfonic acid (ANS fluorescence, acrylamide quenching and thermal denaturation. All the alcohols used in this study produced partial refolding in the acid-denatured BLA as evident from the increased mean residue ellipticity at 222 nm, increased intrinsic fluorescence and decreased ANS fluorescence. The order of effectiveness of these alcohols to induce a partially folded state of BLA was found to be: 2,2,2-trifluoroethanol/tert-butanol > 1-propanol/2-propanol > 2-chloroethanol > ethanol > methanol. Three-dimensional fluorescence and acrylamide quenching results obtained in the presence of 5.5 M tert-butanol also suggested formation of a partially folded state in the acid-denatured BLA. However, 5.5 M tert-butanol-induced state of BLA showed a non-cooperative thermal transition. All these results suggested formation of a partially folded state of the acid-denatured BLA in the presence of these alcohols. Furthermore, their effectiveness was found to be guided by their chain length, position of methyl groups and presence of the substituents.

  7. Analyzing Protein Denaturation using Fast Differential Scanning Calorimetry

    NARCIS (Netherlands)

    Splinter, R.; Van Herwaarden, A.W.; Iervolino, E.; Vanden Poel, G.; Istrate, D.; Sarro, P.M.

    2012-01-01

    This paper investigates the possibility to measure protein denaturation with Fast Differential Scanning Calorimetry (FDSC). Cancer can be diagnosed by measuring protein denaturation in blood plasma using Differential Scanning Calorimetry (DSC). FDSC can reduce diagnosis time from hours to minutes,

  8. Thermal, chemical and pH induced unfolding of turmeric root lectin: modes of denaturation.

    Directory of Open Access Journals (Sweden)

    Himadri Biswas

    Full Text Available Curcuma longa rhizome lectin, of non-seed origin having antifungal, antibacterial and α-glucosidase inhibitory activities, forms a homodimer with high thermal stability as well as acid tolerance. Size exclusion chromatography and dynamic light scattering show it to be a dimer at pH 7, but it converts to a monomer near pH 2. Circular dichroism spectra and fluorescence emission maxima are virtually indistinguishable from pH 7 to 2, indicating secondary and tertiary structures remain the same in dimer and monomer within experimental error. The tryptophan environment as probed by acrylamide quenching data yielded very similar data at pH 2 and pH 7, implying very similar folding for monomer and dimer. Differential scanning calorimetry shows a transition at 350.3 K for dimer and at 327.0 K for monomer. Thermal unfolding and chemical unfolding induced by guanidinium chloride for dimer are both reversible and can be described by two-state models. The temperatures and the denaturant concentrations at which one-half of the protein molecules are unfolded, are protein concentration-dependent for dimer but protein concentration-independent for monomer. The free energy of unfolding at 298 K was found to be 5.23 Kcal mol-1 and 14.90 Kcal mol-1 for the monomer and dimer respectively. The value of change in excess heat capacity upon protein denaturation (ΔCp is 3.42 Kcal mol-1 K-1 for dimer. The small ΔCp for unfolding of CLA reflects a buried hydrophobic core in the folded dimeric protein. These unfolding experiments, temperature dependent circular dichroism and dynamic light scattering for the dimer at pH 7 indicate its higher stability than for the monomer at pH 2. This difference in stability of dimeric and monomeric forms highlights the contribution of inter-subunit interactions in the former.

  9. Broadband spectrally dynamic solid state illumination source

    Energy Technology Data Exchange (ETDEWEB)

    Nicol, David B; Asghar, Ali; Gupta, Shalini; Kang, Hun; Pan, Ming [Georgia Institute of Technology, School of Electrical and Computer Engineering, Atlanta, GA 30332-0250 (United States); Strassburg, Martin [Georgia Institute of Technology, School of Electrical and Computer Engineering, Atlanta, GA 30332-0250 (United States); Georgia State University, Department of Physics and Astronomy, Atlanta, GA 30302-4106 (United States); Summers, Chris; Ferguson, Ian T [Georgia Institute of Technology, School of Materials Science and Engineering, Atlanta, GA 30332 (United States)

    2006-06-15

    Solid state lighting has done well recently in niche markets such as signage and displays, however, no available SSL technologies incorporate all the necessary attributes for general illumination. Development of a novel solid state general illumination source is discussed here. Two LEDs emitting at two distinct wavelengths can be monolithically grown and used to excite two or more phosphors with varied excitation spectra. The combined phosphorescence spectrum can then be controlled by adjusting the relative intensities of the two LED emissions. Preliminary phosphor analysis shows such a scheme to be viable for use in a spectrally dynamic broadband general illumination source. A tunnel junction is envisioned as a means of current spreading in a buried layer for three terminal operation. However, tunnel junction properties in GaN based materials are not well understood, and require further optimization to be practical devices. Preliminary results on GaN tunnel junctions are presented here as well. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Membrane bridging and hemifusion by denaturated Munc18.

    Directory of Open Access Journals (Sweden)

    Yi Xu

    Full Text Available Neuronal Munc18-1 and members of the Sec1/Munc18 (SM protein family play a critical function(s in intracellular membrane fusion together with SNARE proteins, but the mechanism of action of SM proteins remains highly enigmatic. During experiments designed to address this question employing a 7-nitrobenz-2-oxa-1,3-diazole (NBD fluorescence de-quenching assay that is widely used to study lipid mixing between reconstituted proteoliposomes, we observed that Munc18-1 from squid (sMunc18-1 was able to increase the apparent NBD fluorescence emission intensity even in the absence of SNARE proteins. Fluorescence emission scans and dynamic light scattering experiments show that this phenomenon arises at least in part from increased light scattering due to sMunc18-1-induced liposome clustering. Nuclear magnetic resonance and circular dichroism data suggest that, although native sMunc18-1 does not bind significantly to lipids, sMunc18-1 denaturation at 37 °C leads to insertion into membranes. The liposome clustering activity of sMunc18-1 can thus be attributed to its ability to bridge two membranes upon (perhaps partial denaturation; correspondingly, this activity is hindered by addition of glycerol. Cryo-electron microscopy shows that liposome clusters induced by sMunc18-1 include extended interfaces where the bilayers of two liposomes come into very close proximity, and clear hemifusion diaphragms. Although the physiological relevance of our results is uncertain, they emphasize the necessity of complementing fluorescence de-quenching assays with alternative experiments in studies of membrane fusion, as well as the importance of considering the potential effects of protein denaturation. In addition, our data suggest a novel mechanism of membrane hemifusion induced by amphipathic macromolecules that does not involve formation of a stalk intermediate.

  11. Guanidinium-induced denaturation by breaking of salt bridges

    NARCIS (Netherlands)

    Meuzelaar, H.; Panman, M.R.; Woutersen, S.

    2015-01-01

    Despite its wide use as a denaturant, the mechanism by which guanidinium (Gdm+) induces protein unfolding remains largely unclear. Herein, we show evidence that Gdm+ can induce denaturation by disrupting salt bridges that stabilize the folded conformation. We study the Gdm+-​induced denaturation of

  12. Excited State Spectra and Dynamics of Phenyl-Substituted Butadienes

    DEFF Research Database (Denmark)

    Wallace-Williams, Stacie E.; Schwartz, Benjamin J.; Møller, Søren

    1994-01-01

    indicate that phenyl torsional motion is not important to the excited-state dynamics and reveal alternative excited-state reaction pathways. The results demonstrate how molecular systems that are structually similar can exhibit different electronic properties and excited-state dynamics....

  13. Urea and Guanidinium Induced Denaturation of a Trp-Cage Miniprotein

    Czech Academy of Sciences Publication Activity Database

    Heyda, Jan; Kožíšek, Milan; Bednárová, Lucie; Thompson, G.; Konvalinka, Jan; Vondrášek, Jiří; Jungwirth, Pavel

    2011-01-01

    Roč. 115, č. 28 (2011), s. 8910-8924 ISSN 1520-6106 R&D Projects: GA MŠk LC512; GA ČR GA203/08/0114 Institutional research plan: CEZ:AV0Z40550506 Keywords : trp-cage denaturation * urea * guanidinium * molecular dynamics Subject RIV: CC - Organic Chemistry Impact factor: 3.696, year: 2011

  14. A correlated Walks' theory for DNA denaturation

    International Nuclear Information System (INIS)

    Mejdani, R.

    1994-08-01

    We have shown that by using a correlated Walks' theory for the lattice gas model on a one-dimensional lattice, we can study, beside the saturation curves obtained before for the enzyme kinetics, also the DNA denaturation process. In the limit of no interactions between sites the equation for melting curves of DNA reduces to the random model equation. Thus our leads naturally to this classical equation in the limiting case. (author). 22 refs, 3 figs

  15. Comparative carbon-13 nuclear magnetic resonance study at 67. 9 MHz on lysozyme (human and egg-white) and. cap alpha. -lactalbumin (human and bovine) in their native and denatured state

    Energy Technology Data Exchange (ETDEWEB)

    van Binst, G; Biesemans, M [Brussels Univ. (Belgium). Faculte des Sciences

    1975-01-01

    A first detailed comparison of the /sup 13/C spectra at high field of two lysozymes (human and egg-white) and two ..cap alpha..-lactalbumins (human and bovine milk) is presented. Assignments were made on most of the resonance peaks in the aliphatic and aromatic regions of the denatured proteins. The relative peak intensities clearly demonstrate the differences in the amino acid composition of the related proteins. The broadening and the complexity of the spectra of the native proteins reflect the non equivalence of the chemical groups in the folded conformation. The usefulness of /sup 13/C nmr spectroscopy in the study of the interaction between small molecules and proteins was tested on N-acteyl-glucosamine in the presence of lysozyme.

  16. Denatured plutonium: a study of deterrent action. Final report

    International Nuclear Information System (INIS)

    Hutchins, B.A.

    1975-07-01

    The safeguarding of nuclear reactor fuel includes physical security methods as well as technological process options. The purpose of this study was to provide a preliminary evaluation of a technological option; the introduction of denaturing as a deterrent to illicit plutonium diversion. Denaturing is accomplished by coextracting some highly-radioactive fission products with the plutonium during reprocessing of spent fuel. The radioactive denaturant is always in companion with the plutonium through all subsequent fuel cycle steps - and serves as a deterrent to diversion or illicit usage of this fissile source. In concept the denaturing approach is simple and straightforward. This report provides a preliminary analysis of denaturing which can be achieved within the framework of present reprocessing technology. The impact of denaturing is indicated by comparison to a conventional (i.e., non-denatured) light water reacter cycle approach

  17. Aqueous Solutions of the Ionic Liquid 1-butyl-3-methylimidazolium Chloride Denature Proteins

    International Nuclear Information System (INIS)

    Baker, Gary A.; Heller, William T.

    2009-01-01

    As we advance our understanding, ionic liquids (ILs) are finding ever broader scope within the chemical sciences including, most recently, pharmaceutical, enzymatic, and bioanalytical applications. With examples of enzymatic activity reported in both neat ILs and in IL/water mixtures, enzymes are frequently assumed to adopt a quasi-native conformation, even if little work has been carried out to date toward characterizing the conformation, dynamics, active-site perturbation, cooperativity of unfolding transitions, free energy of stabilization, or aggregation/oligomerization state of enzymes in the presence of an IL solvent component. In this study, human serum albumin and equine heart cytochrome c were characterized in aqueous solutions of the fully water-miscible IL 1-butyl-3-methylimidazolium chloride, (bmim)Cl, by small-angle neutron and X-ray scattering. At (bmim)Cl concentrations up to 25 vol.%, these two proteins were found to largely retain their higher-order structures whereas both proteins become highly denatured at the highest IL concentration studied here (i.e., 50 vol.% (bmim)Cl). The response of these proteins to (bmim)Cl is analogous to their behavior in the widely studied denaturants guanidine hydrochloride and urea which similarly lead to random coil conformations at excessive molar concentrations. Interestingly, human serum albumin dimerizes in response to (bmim)Cl, whereas cytochrome c remains predominantly in monomeric form. These results have important implications for enzymatic studies in aqueous IL media, as they suggest a facile pathway through which biocatalytic activity can be altered in these nascent and potentially green electrolyte systems

  18. Distribution, transition and thermodynamic stability of protein conformations in the denaturant-induced unfolding of proteins.

    Science.gov (United States)

    Bian, Liujiao; Ji, Xu

    2014-01-01

    Extensive and intensive studies on the unfolding of proteins require appropriate theoretical model and parameter to clearly illustrate the feature and characteristic of the unfolding system. Over the past several decades, four approaches have been proposed to describe the interaction between proteins and denaturants, but some ambiguity and deviations usually occur in the explanation of the experimental data. In this work, a theoretical model was presented to show the dependency of the residual activity ratio of the proteins on the molar denaturant concentration. Through the characteristic unfolding parameters ki and Δmi in this model, the distribution, transition and thermodynamic stability of protein conformations during the unfolding process can be quantitatively described. This model was tested with the two-state unfolding of bovine heart cytochrome c and the three-state unfolding of hen egg white lysozyme induced by both guanidine hydrochloride and urea, the four-state unfolding of bovine carbonic anhydrase b induced by guanidine hydrochloride and the unfolding of some other proteins induced by denaturants. The results illustrated that this model could be used accurately to reveal the distribution and transition of protein conformations in the presence of different concentrations of denaturants and to evaluate the unfolding tendency and thermodynamic stability of different conformations. In most denaturant-induced unfolding of proteins, the unfolding became increasingly hard in next transition step and the proteins became more unstable as they attained next successive stable conformation. This work presents a useful method for people to study the unfolding of proteins and may be used to describe the unfolding and refolding of other biopolymers induced by denaturants, inducers, etc.

  19. State-dependent intrinsic predictability of cortical network dynamics.

    Directory of Open Access Journals (Sweden)

    Leila Fakhraei

    Full Text Available The information encoded in cortical circuit dynamics is fleeting, changing from moment to moment as new input arrives and ongoing intracortical interactions progress. A combination of deterministic and stochastic biophysical mechanisms governs how cortical dynamics at one moment evolve from cortical dynamics in recently preceding moments. Such temporal continuity of cortical dynamics is fundamental to many aspects of cortex function but is not well understood. Here we study temporal continuity by attempting to predict cortical population dynamics (multisite local field potential based on its own recent history in somatosensory cortex of anesthetized rats and in a computational network-level model. We found that the intrinsic predictability of cortical dynamics was dependent on multiple factors including cortical state, synaptic inhibition, and how far into the future the prediction extends. By pharmacologically tuning synaptic inhibition, we obtained a continuum of cortical states with asynchronous population activity at one extreme and stronger, spatially extended synchrony at the other extreme. Intermediate between these extremes we observed evidence for a special regime of population dynamics called criticality. Predictability of the near future (10-100 ms increased as the cortical state was tuned from asynchronous to synchronous. Predictability of the more distant future (>1 s was generally poor, but, surprisingly, was higher for asynchronous states compared to synchronous states. These experimental results were confirmed in a computational network model of spiking excitatory and inhibitory neurons. Our findings demonstrate that determinism and predictability of network dynamics depend on cortical state and the time-scale of the dynamics.

  20. Hemichrome formation during hemoglobin Zurich denaturation

    International Nuclear Information System (INIS)

    Zago, M.A.; Costa, F.F.; Botura, C.; Baffa, O.

    1988-01-01

    Electron paramagnetic resonance (EPR)spectrum of hemoglobin Zurich, after oxidation, storage and heating, showed several absorption derives in the high field region (g ≅ 2) which are indicative of hemichrome formation. Characteristic visible spectra of hemichromes were observed for oxidized Hb Zurich and for its spontaneous precipitate. The proportional increase of EPR signals at g ≅ 2 and decrease at g = 6.37, the constant ratio of absorbance at 540 nm to 280 nm during heating, and the similarity of this ratio for spontaneously precipitated HbA and for Hb Zurich indicate that heme is not lost during the first steps of Hb Zurich denaturation. (author) [pt

  1. Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison

    Energy Technology Data Exchange (ETDEWEB)

    Dahlen, Oda, E-mail: oda.dahlen@ntnu.no; Erp, Titus S. van, E-mail: titus.van.erp@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Realfagbygget D3-117 7491 Trondheim (Norway)

    2015-06-21

    Using rare event simulation techniques, we calculated DNA denaturation rate constants for a range of sequences and temperatures for the Peyrard-Bishop-Dauxois (PBD) model with two different parameter sets. We studied a larger variety of sequences compared to previous studies that only consider DNA homopolymers and DNA sequences containing an equal amount of weak AT- and strong GC-base pairs. Our results show that, contrary to previous findings, an even distribution of the strong GC-base pairs does not always result in the fastest possible denaturation. In addition, we applied an adaptation of the PBD model to study hairpin denaturation for which experimental data are available. This is the first quantitative study in which dynamical results from the mesoscopic PBD model have been compared with experiments. Our results show that present parameterized models, although giving good results regarding thermodynamic properties, overestimate denaturation rates by orders of magnitude. We believe that our dynamical approach is, therefore, an important tool for verifying DNA models and for developing next generation models that have higher predictive power than present ones.

  2. Distributed Dynamic State Estimation with Extended Kalman Filter

    Energy Technology Data Exchange (ETDEWEB)

    Du, Pengwei; Huang, Zhenyu; Sun, Yannan; Diao, Ruisheng; Kalsi, Karanjit; Anderson, Kevin K.; Li, Yulan; Lee, Barry

    2011-08-04

    Increasing complexity associated with large-scale renewable resources and novel smart-grid technologies necessitates real-time monitoring and control. Our previous work applied the extended Kalman filter (EKF) with the use of phasor measurement data (PMU) for dynamic state estimation. However, high computation complexity creates significant challenges for real-time applications. In this paper, the problem of distributed dynamic state estimation is investigated. One domain decomposition method is proposed to utilize decentralized computing resources. The performance of distributed dynamic state estimation is tested on a 16-machine, 68-bus test system.

  3. A dynamical topology for the space of states

    International Nuclear Information System (INIS)

    Dittrich, J.

    1979-01-01

    A new topology is introduced for the space of states of a physical system. This topology is given by dynamics, every state has a neighbourhood consisting of states connected by the time evolution only. With respect to the new topology, all conservation laws can be treated as topological laws. (author)

  4. Motorcycle state estimation for lateral dynamics

    NARCIS (Netherlands)

    Teerhuis, A.P.; Jansen, S.T.H.

    2012-01-01

    The motorcycle lean (or roll) angle development is one of the main characteristics of motorcycle lateral dynamics. Control of motorcycle motions requires an accurate assessment of this quantity and for safety applications also the risk of sliding needs to be considered. Direct measurement of the

  5. State debt dynamics: the methodological aspect

    Directory of Open Access Journals (Sweden)

    Crijanovschi Stela

    2013-02-01

    Full Text Available In this article, it’s presented the methodological aspect of the state debt. The issue of supplementary money in order to cover the state debt is one of the factors that generate inflation, which respectively has a negative impact on the economic development

  6. STATE DEBT DYNAMICS: THE METHODOLOGICAL ASPECT

    Directory of Open Access Journals (Sweden)

    Stela CRIJANOVSCHI

    2013-02-01

    Full Text Available In this article, it’s presented the methodological aspect of the state debt. The issue of supplementary money in order to cover the state debt is one of the factors that generate inflation, which respectively has a negative impact on the economic development.

  7. Dynamics and statistics of unstable quantum states

    International Nuclear Information System (INIS)

    Sokolov, V.V.; Zelevinsky, V.G.

    1989-01-01

    The statistical theory of spectra formulated in terms of random matrices is extended to unstable states. The energies and widths of these states are treated as real and imaginary parts of complex eigenvalues for an effective non-hermitian hamiltonian. Eigenvalue statistics are investigated under simple assumptions. If the coupling through common decay channels is weak we obtain a Wigner distribution for the level spacings and a Porter-Thomas one for the widths, with the only exception for spacings less than widths where level repulsion fades out. Meanwhile in the complex energy plane the repulsion of eigenvalues is quadratic in accordance with the T-noninvariant character of decaying systems. In the opposite case of strong coupling with the continuum, k short-lived states are formed (k is the number of open decay channels). These states accumulate almost the whole total width, the rest of the states becoming long-lived. Such a perestroika corresponds to separation of direct processes (a nuclear analogue of Dicke coherent superradiance). At small channel number, Ericson fluctuations of the cross sections are found to be suppressed. The one-channel case is considered in detail. The joint distribution of energies and widths is obtained. The average cross sections and density of unstable states are calculated. (orig.)

  8. Simulated pressure denaturation thermodynamics of ubiquitin.

    Science.gov (United States)

    Ploetz, Elizabeth A; Smith, Paul E

    2017-12-01

    Simulations of protein thermodynamics are generally difficult to perform and provide limited information. It is desirable to increase the degree of detail provided by simulation and thereby the potential insight into the thermodynamic properties of proteins. In this study, we outline how to analyze simulation trajectories to decompose conformation-specific, parameter free, thermodynamically defined protein volumes into residue-based contributions. The total volumes are obtained using established methods from Fluctuation Solution Theory, while the volume decomposition is new and is performed using a simple proximity method. Native and fully extended ubiquitin are used as the test conformations. Changes in the protein volumes are then followed as a function of pressure, allowing for conformation-specific protein compressibility values to also be obtained. Residue volume and compressibility values indicate significant contributions to protein denaturation thermodynamics from nonpolar and coil residues, together with a general negative compressibility exhibited by acidic residues. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Capturing Dynamics in the Power Grid: Formulation of Dynamic State Estimation through Data Assimilation

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ning [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Huang, Zhenyu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Meng, Da [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Elbert, Stephen T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Shaobu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Diao, Ruisheng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2014-03-31

    With the increasing complexity resulting from uncertainties and stochastic variations introduced by intermittent renewable energy sources, responsive loads, mobile consumption of plug-in vehicles, and new market designs, more and more dynamic behaviors are observed in everyday power system operation. To operate a power system efficiently and reliably, it is critical to adopt a dynamic paradigm so that effective control actions can be taken in time. The dynamic paradigm needs to include three fundamental components: dynamic state estimation; look-ahead dynamic simulation; and dynamic contingency analysis (Figure 1). These three components answer three basic questions: where the system is; where the system is going; and how secure the system is against accidents. The dynamic state estimation provides a solid cornerstone to support the other 2 components and is the focus of this study.

  10. 27 CFR 19.464 - Denatured spirits inventories.

    Science.gov (United States)

    2010-04-01

    ... of Articles Inventories § 19.464 Denatured spirits inventories. Each proprietor shall take a physical inventory of all denatured spirits in the processing account at the close of each calendar quarter and at... inventories. 19.464 Section 19.464 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE...

  11. 27 CFR 20.144 - Packages of completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Packages of completely denatured alcohol. 20.144 Section 20.144 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS DISTRIBUTION AND USE OF DENATURED ALCOHOL AND RUM Sale...

  12. 27 CFR 20.261 - Records of completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Records of completely denatured alcohol. 20.261 Section 20.261 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS DISTRIBUTION AND USE OF DENATURED ALCOHOL AND RUM...

  13. Forecasting house prices in the 50 states using Dynamic Model Averaging and Dynamic Model Selection

    DEFF Research Database (Denmark)

    Bork, Lasse; Møller, Stig Vinther

    2015-01-01

    We examine house price forecastability across the 50 states using Dynamic Model Averaging and Dynamic Model Selection, which allow for model change and parameter shifts. By allowing the entire forecasting model to change over time and across locations, the forecasting accuracy improves substantia......We examine house price forecastability across the 50 states using Dynamic Model Averaging and Dynamic Model Selection, which allow for model change and parameter shifts. By allowing the entire forecasting model to change over time and across locations, the forecasting accuracy improves...

  14. Dynamics of polymers in the bulk state by neutron scattering

    International Nuclear Information System (INIS)

    Kanaya, Toshiji; Kaji, Keisuke; Kawaguchi, Tatsuya; Inoue, Kazuhiko.

    1992-01-01

    Dynamics of polymers in the bulk state was studied by quasi- and inelastic neutron scattering techniques in the time range of 10 -13 to 10 -10 s. The present work can be classified into three parts: (i) dynamics in the glassy, state, (ii) dynamics near the glass transition and (iii) dynamics in the molten state. In the first section, we discuss the low energy excitation in glassy polymers, which is an origin of anomalous thermal properties of amorphous materials at low temperatures. In the next section, we study dynamics of amorphous polymers near the glass transition which is one of the current topics of solid state physics as well as polymer physics. It was found that two modes of motion appear near the glass transition in the energy ranges near 1 meV and of 10-30μeV. These fast and slow modes arising ca. 50K below T g and just above T g , respectively, are discussed from viewpoints of molecular basis. In the last section, dynamics in the molten state is investigated by focusing on the mechanism of local conformational transition of polymer chains. The results are analyzed in terms of jump diffusion model with damped vibrational motions and compared with the Kramers' rate theory. (author)

  15. Dynamic Hazards In Critical Infrastructure Of State

    Directory of Open Access Journals (Sweden)

    Ostrowska Teresa

    2015-06-01

    Full Text Available The authors are interested in some aspects of a development project entitled “The methodology of risk assessment for the purposes of crisis management system RP (ID 193751”. The project funded by the National Research and Development Centre under the Competition 3/2012 (security and defense. As part of the project the following items were reviewed and analyzed: materials related to the Government Security Centre, already completed and available products of the project ID 193751, and literature relating to, among other things, crisis management, critical infrastructure, business continuity, security, and threats. The basic emphasis of the article is focused on the resource-critical infrastructure interpretation of the state, whereby the state is perceived as a complex administrative structure in which, on the basis of external and internal interactions of resources, the risk of threats measurement is done.

  16. Guanidinium-Induced Denaturation by Breaking of Salt Bridges.

    Science.gov (United States)

    Meuzelaar, Heleen; Panman, Matthijs R; Woutersen, Sander

    2015-12-07

    Despite its wide use as a denaturant, the mechanism by which guanidinium (Gdm(+) ) induces protein unfolding remains largely unclear. Herein, we show evidence that Gdm(+) can induce denaturation by disrupting salt bridges that stabilize the folded conformation. We study the Gdm(+) -induced denaturation of a series of peptides containing Arg/Glu and Lys/Glu salt bridges that either stabilize or destabilize the folded conformation. The peptides containing stabilizing salt bridges are found to be denatured much more efficiently by Gdm(+) than the peptides containing destabilizing salt bridges. Complementary 2D-infrared measurements suggest a denaturation mechanism in which Gdm(+) binds to side-chain carboxylate groups involved in salt bridges. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Denaturing gradient gel electrophoresis profiling of bacterial communities composition in Arabian Sea

    Digital Repository Service at National Institute of Oceanography (India)

    Singh, S.K.; Ramaiah, N.

    of Environmental Biology circleshadowdwnMay 2011circleshadowdwn Introduction The bacteria play a major role in carbon dynamics of marine ecosystems and, the importance of heterotrophic bacteria in marine ecosystem functioning is very well recognized (Azam et al..., 2008). Denaturing gradient gel-electrophoressis (DGGE) based fingerprinting helps estimate the numbers of dominant phylotype in a given sample (Muyzer et al., 1993). Very diverse bacterial assemblages such as those in the soils present many bands...

  18. Non-linear wave packet dynamics of coherent states

    Indian Academy of Sciences (India)

    In recent years, the non-linear quantum dynamics of these states have revealed some striking features. It was found that under the action of a Hamil- tonian which is a non-linear function of the photon operator(s) only, an initial coherent state loses its coherent structure quickly due to quantum dephasing induced by the non-.

  19. Dynamic State Space Partitioning for External Memory Model Checking

    DEFF Research Database (Denmark)

    Evangelista, Sami; Kristensen, Lars Michael

    2009-01-01

    We describe a dynamic partitioning scheme usable by model checking techniques that divide the state space into partitions, such as most external memory and distributed model checking algorithms. The goal of the scheme is to reduce the number of transitions that link states belonging to different...

  20. The effect of pure state structure on nonequilibrium dynamics

    International Nuclear Information System (INIS)

    Newman, C M; Stein, D L

    2008-01-01

    Motivated by short-range Ising spin glasses, we review some rigorous results and their consequences for the relation between the number/nature of equilibrium pure states and nonequilibrium dynamics. Two of the consequences for spin glass dynamics following an instantaneous deep quench to a temperature with broken spin flip symmetry are: (1) almost all initial configurations lie on the boundary between the basins of attraction of multiple pure states; (2) unless there are uncountably many pure states with almost all pairs having zero overlap, there can be no equilibration to a pure state as time t → ∞. We discuss the relevance of these results to the difficulty of equilibration of spin glasses. We also review some results concerning the 'nature versus nurture' problem of whether the large-t behavior of both ferromagnets and spin glasses following a deep quench is determined more by the initial configuration (nature) or by the dynamics realization (nurture)

  1. On the dynamics of generalized coherent states

    International Nuclear Information System (INIS)

    Nikolov, B.A.; Trifonov, D.A.

    1981-01-01

    Using the Klauder approach the stable evolution of generalized coherent states (GCS) for some groups (SU(2), SU(1.1) and U(N)) is considered and it is shown that one and the same classical solution z(t) can correctly characterize the quantum evolution for many different (in general nonequivalent) systems. As examples some concrete systems are treated in greater detail: it is obtained that the nonstationary systems of the singular oscillator, of the particle motion in a magnetic field and of the oscillator with a friction all have stable SU(1.1) GCS whose quantum evolution is determined by one and the same classical function z(t). The physical properties of the constructed SU(1.1)GCS are discussed and it is shown particularly that in the case of discrete series Dsub(k)sup((+)) they are those states for which the quantum mean value coincides with the statistical one for an oscillator in a thermostat [ru

  2. Thermal denaturation of protein studied by terahertz time-domain spectroscopy

    Science.gov (United States)

    Fu, Xiuhua; Li, Xiangjun; Liu, Jianjun; Du, Yong; Hong, Zhi

    2012-12-01

    In this study, the absorption spectra of native or thermal protein were measured in 0.2-1.4THz using terahertz time-domain spectroscopy (THz-TDS) system at room temperature, their absorption spectra and the refractive spectra were obtained. Experimental results indicate that protein both has strong absorption but their characteristics were not distinct in the THz region, and the absorption decreased during thermal denatured state. In order to prove protein had been denatured, we used Differential scanning calorimeter (DSC) measured their denatured temperature, from their DSC heating traces, collagen Td=101℃, Bovine serum albumin Td=97℃. While we also combined the Fourier transform infrared spectrometer (FTIR) to investigate their secondary and tertiary structure before and after denatuation, but the results did not have the distinct changes. We turned the absorption spectra and the refractive spectra to the dielectric spectra, and used the one-stage Debye model simulated the terahertz dielectric spectra of protein before and after denaturation. This research proved that the terahertz spectrum technology is feasible in testing protein that were affected by temperature or other factors which can provide theoretical foundation in the further study about the THz spectrum of protein and peptide temperature stability.

  3. Dynamical generation of maximally entangled states in two identical cavities

    International Nuclear Information System (INIS)

    Alexanian, Moorad

    2011-01-01

    The generation of entanglement between two identical coupled cavities, each containing a single three-level atom, is studied when the cavities exchange two coherent photons and are in the N=2,4 manifolds, where N represents the maximum number of photons possible in either cavity. The atom-photon state of each cavity is described by a qutrit for N=2 and a five-dimensional qudit for N=4. However, the conservation of the total value of N for the interacting two-cavity system limits the total number of states to only 4 states for N=2 and 8 states for N=4, rather than the usual 9 for two qutrits and 25 for two five-dimensional qudits. In the N=2 manifold, two-qutrit states dynamically generate four maximally entangled Bell states from initially unentangled states. In the N=4 manifold, two-qudit states dynamically generate maximally entangled states involving three or four states. The generation of these maximally entangled states occurs rather rapidly for large hopping strengths. The cavities function as a storage of periodically generated maximally entangled states.

  4. Controlling the dynamics of multi-state neural networks

    International Nuclear Information System (INIS)

    Jin, Tao; Zhao, Hong

    2008-01-01

    In this paper, we first analyze the distribution of local fields (DLF) which is induced by the memory patterns in the Q-Ising model. It is found that the structure of the DLF is closely correlated with the network dynamics and the system performance. However, the design rule adopted in the Q-Ising model, like the other rules adopted for multi-state neural networks with associative memories, cannot be applied to directly control the DLF for a given set of memory patterns, and thus cannot be applied to further study the relationships between the structure of the DLF and the dynamics of the network. We then extend a design rule, which was presented recently for designing binary-state neural networks, to make it suitable for designing general multi-state neural networks. This rule is able to control the structure of the DLF as expected. We show that controlling the DLF not only can affect the dynamic behaviors of the multi-state neural networks for a given set of memory patterns, but also can improve the storage capacity. With the change of the DLF, the network shows very rich dynamic behaviors, such as the 'chaos phase', the 'memory phase', and the 'mixture phase'. These dynamic behaviors are also observed in the binary-state neural networks; therefore, our results imply that they may be the universal behaviors of feedback neural networks

  5. Ultrafast excited-state dynamics of 2,5-dimethylpyrrole.

    Science.gov (United States)

    Yang, Dongyuan; Min, Yanjun; Chen, Zhichao; He, Zhigang; Yuan, Kaijun; Dai, Dongxu; Yang, Xueming; Wu, Guorong

    2018-04-17

    The ultrafast excited-state dynamics of 2,5-dimethylpyrrole following excitation at wavelengths in the range of 265.7-216.7 nm is studied using the time-resolved photoelectron imaging method. It is found that excitation at longer wavelengths (265.7-250.2 nm) results in the population of the S1(1πσ*) state, which decays out of the photoionization window in about 90 fs. At shorter pump wavelengths (242.1-216.7 nm), the assignments are less clear-cut. We tentatively assign the initially photoexcited state(s) to the 1π3p Rydberg state(s) which has lifetimes of 159 ± 20, 125 ± 15, 102 ± 10 and 88 ± 10 fs for the pump wavelengths of 242.1, 238.1, 232.6 and 216.7 nm, respectively. Internal conversion to the S1(1πσ*) state represents at most a minor decay channel. The methyl substitution effects on the decay dynamics of the excited states of pyrrole are also discussed. Methyl substitution on the pyrrole ring seems to enhance the direct internal conversion from the 1π3p Rydberg state to the ground state, while methyl substitution on the N atom has less influence and the internal conversion to the S1(πσ*) state represents a main channel.

  6. Thermal denaturation of A-DNA

    International Nuclear Information System (INIS)

    Valle-Orero, J; Wildes, A R; Theodorakopoulos, N; Cuesta-López, S; Peyrard, M; Garden, J-L; Danilkin, S

    2014-01-01

    The DNA molecule can take various conformational forms. Investigations focus mainly on the so-called ‘B-form’, schematically drawn in the famous paper by Watson and Crick [1]. This is the usual form of DNA in a biological environment and is the only form that is stable in an aqueous environment. Other forms, however, can teach us much about DNA. They have the same nucleotide base pairs for ‘building blocks’ as B-DNA, but with different relative positions, and studying these forms gives insight into the interactions between elements under conditions far from equilibrium in the B-form. Studying the thermal denaturation is particularly interesting because it provides a direct probe of those interactions which control the growth of the fluctuations when the ‘melting’ temperature is approached. Here we report such a study on the ‘A-form’ using calorimetry and neutron scattering. We show that it can be carried further than a similar study on B-DNA, requiring the improvement of thermodynamic models for DNA. (paper)

  7. Single-molecule denaturation mapping of DNA in nanofluidic channels

    DEFF Research Database (Denmark)

    Reisner, Walter; Larsen, Niels Bent; Silahtaroglu, Asli

    2010-01-01

    Here we explore the potential power of denaturation mapping as a single-molecule technique. By partially denaturing YOYO (R)-1-labeled DNA in nanofluidic channels with a combination of formamide and local heating, we obtain a sequence-dependent "barcode" corresponding to a series of local dips...... and peaks in the intensity trace along the extended molecule. We demonstrate that this structure arises from the physics of local denaturation: statistical mechanical calculations of sequence-dependent melting probability can predict the barcode to be observed experimentally for a given sequence...

  8. Power system dynamic state estimation using prediction based evolutionary technique

    International Nuclear Information System (INIS)

    Basetti, Vedik; Chandel, Ashwani K.; Chandel, Rajeevan

    2016-01-01

    In this paper, a new robust LWS (least winsorized square) estimator is proposed for dynamic state estimation of a power system. One of the main advantages of this estimator is that it has an inbuilt bad data rejection property and is less sensitive to bad data measurements. In the proposed approach, Brown's double exponential smoothing technique has been utilised for its reliable performance at the prediction step. The state estimation problem is solved as an optimisation problem using a new jDE-self adaptive differential evolution with prediction based population re-initialisation technique at the filtering step. This new stochastic search technique has been embedded with different state scenarios using the predicted state. The effectiveness of the proposed LWS technique is validated under different conditions, namely normal operation, bad data, sudden load change, and loss of transmission line conditions on three different IEEE test bus systems. The performance of the proposed approach is compared with the conventional extended Kalman filter. On the basis of various performance indices, the results thus obtained show that the proposed technique increases the accuracy and robustness of power system dynamic state estimation performance. - Highlights: • To estimate the states of the power system under dynamic environment. • The performance of the EKF method is degraded during anomaly conditions. • The proposed method remains robust towards anomalies. • The proposed method provides precise state estimates even in the presence of anomalies. • The results show that prediction accuracy is enhanced by using the proposed model.

  9. Excited State Structural Dynamics of Carotenoids and Charge Transfer Systems

    International Nuclear Information System (INIS)

    Van Tassle, Aaron Justin

    2006-01-01

    This dissertation describes the development and implementation of a visible/near infrared pump/mid-infrared probe apparatus. Chapter 1 describes the background and motivation of investigating optically induced structural dynamics, paying specific attention to solvation and the excitation selection rules of highly symmetric molecules such as carotenoids. Chapter 2 describes the development and construction of the experimental apparatus used throughout the remainder of this dissertation. Chapter 3 will discuss the investigation of DCM, a laser dye with a fluorescence signal resulting from a charge transfer state. By studying the dynamics of DCM and of its methyl deuterated isotopomer (an otherwise identical molecule), we are able to investigate the origins of the charge transfer state and provide evidence that it is of the controversial twisted intramolecular (TICT) type. Chapter 4 introduces the use of two-photon excitation to the S1 state, combined with one-photon excitation to the S2 state of the carotenoid beta-apo-8'-carotenal. These 2 investigations show evidence for the formation of solitons, previously unobserved in molecular systems and found only in conducting polymers Chapter 5 presents an investigation of the excited state dynamics of peridinin, the carotenoid responsible for the light harvesting of dinoflagellates. This investigation allows for a more detailed understanding of the importance of structural dynamics of carotenoids in light harvesting

  10. Entanglement dynamics of three-qubit states in noisy channels

    Energy Technology Data Exchange (ETDEWEB)

    Siomau, Michael [Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany); Fritzsche, Stephan [Department of Physical Sciences, University of Oulu (Finland); Institute for Advanced Studies, Frankfurt am Main (Germany)

    2010-07-01

    The implementation of schemes for quantum teleportation requires the quantification of entanglement for states that, in general, are mixed due to the interaction with the environment. We study the entanglement dynamics of three-qubit GHZ and W states under the influence of the environment. As noise models for the influence of the environment we use {sigma}{sub z}, {sigma}{sub x} and {sigma}{sub y} Pauli as well as the depolarizing channel. The entanglement of the states is quantified with the lower bound to the three-qubit concurrence. We show that the GHZ state preserves more entanglement than the W state in transmission through {sigma}{sub x} and {sigma}{sub y} Pauli and the depolarizing channels. For {sigma}{sub z} Pauli channel, in contrast, the W state preserves more entanglement than the GHZ state.

  11. An Energy-Based State Observer for Dynamical Subsystems with Inaccessible State Variables

    NARCIS (Netherlands)

    Khalil, I.S.M.; Sabanovic, Asif; Misra, Sarthak

    2012-01-01

    This work presents an energy-based state estimation formalism for a class of dynamical systems with inaccessible/unknown outputs, and systems at which sensor utilization is impractical, or when measurements can not be taken. The power-conserving physical interconnections among most of the dynamical

  12. Isothermal chemical denaturation of large proteins: Path-dependence and irreversibility.

    Science.gov (United States)

    Wafer, Lucas; Kloczewiak, Marek; Polleck, Sharon M; Luo, Yin

    2017-12-15

    State functions (e.g., ΔG) are path independent and quantitatively describe the equilibrium states of a thermodynamic system. Isothermal chemical denaturation (ICD) is often used to extrapolate state function parameters for protein unfolding in native buffer conditions. The approach is prudent when the unfolding/refolding processes are path independent and reversible, but may lead to erroneous results if the processes are not reversible. The reversibility was demonstrated in several early studies for smaller proteins, but was assumed in some reports for large proteins with complex structures. In this work, the unfolding/refolding of several proteins were systematically studied using an automated ICD instrument. It is shown that: (i) the apparent unfolding mechanism and conformational stability of large proteins can be denaturant-dependent, (ii) equilibration times for large proteins are non-trivial and may introduce significant error into calculations of ΔG, (iii) fluorescence emission spectroscopy may not correspond to other methods, such as circular dichroism, when used to measure protein unfolding, and (iv) irreversible unfolding and hysteresis can occur in the absence of aggregation. These results suggest that thorough confirmation of the state functions by, for example, performing refolding experiments or using additional denaturants, is needed when quantitatively studying the thermodynamics of protein unfolding using ICD. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Dynamic state estimation assisted power system monitoring and protection

    Science.gov (United States)

    Cui, Yinan

    The advent of phasor measurement units (PMUs) has unlocked several novel methods to monitor, control, and protect bulk electric power systems. This thesis introduces the concept of "Dynamic State Estimation" (DSE), aided by PMUs, for wide-area monitoring and protection of power systems. Unlike traditional State Estimation where algebraic variables are estimated from system measurements, DSE refers to a process to estimate the dynamic states associated with synchronous generators. This thesis first establishes the viability of using particle filtering as a technique to perform DSE in power systems. The utility of DSE for protection and wide-area monitoring are then shown as potential novel applications. The work is presented as a collection of several journal and conference papers. In the first paper, we present a particle filtering approach to dynamically estimate the states of a synchronous generator in a multi-machine setting considering the excitation and prime mover control systems. The second paper proposes an improved out-of-step detection method for generators by means of angular difference. The generator's rotor angle is estimated with a particle filter-based dynamic state estimator and the angular separation is then calculated by combining the raw local phasor measurements with this estimate. The third paper introduces a particle filter-based dual estimation method for tracking the dynamic states of a synchronous generator. It considers the situation where the field voltage measurements are not readily available. The particle filter is modified to treat the field voltage as an unknown input which is sequentially estimated along with the other dynamic states. The fourth paper proposes a novel framework for event detection based on energy functions. The key idea is that any event in the system will leave a signature in WAMS data-sets. It is shown that signatures for four broad classes of disturbance events are buried in the components that constitute the

  14. Causal relations among events and states in dynamic geographical phenomena

    Science.gov (United States)

    Huang, Zhaoqiang; Feng, Xuezhi; Xuan, Wenling; Chen, Xiuwan

    2007-06-01

    There is only a static state of the real world to be recorded in conventional geographical information systems. However, there is not only static information but also dynamic information in geographical phenomena. So that how to record the dynamic information and reveal the relations among dynamic information is an important issue in a spatio-temporal information system. From an ontological perspective, we can initially divide the spatio-temporal entities in the world into continuants and occurrents. Continuant entities endure through some extended (although possibly very short) interval of time (e.g., houses, roads, cities, and real-estate). Occurrent entities happen and are then gone (e.g., a house repair job, road construction project, urban expansion, real-estate transition). From an information system perspective, continuants and occurrents that have a unique identity in the system are referred to as objects and events, respectively. And the change is represented implicitly by static snapshots in current spatial temporal information systems. In the previous models, the objects can be considered as the fundamental components of the system, and the change is modeled by considering time-varying attributes of these objects. In the spatio-temporal database, the temporal information that is either interval or instant is involved and the underlying data structures and indexes for temporal are considerable investigated. However, there is the absence of explicit ways of considering events, which affect the attributes of objects or the state. So the research issue of this paper focuses on how to model events in conceptual models of dynamic geographical phenomena and how to represent the causal relations among events and the objects or states. Firstly, the paper reviews the conceptual modeling in a temporal GIS by researchers. Secondly, this paper discusses the spatio-temporal entities: objects and events. Thirdly, this paper investigates the causal relations amongst

  15. Dynamic polarizabilities for the low lying states of Ca+

    International Nuclear Information System (INIS)

    Tang, Yong-Bo; Shi, Ting-Yun; Qiao, Hao-Xue; Mitroy, J

    2014-01-01

    The dynamic polarizabilities of the 4s, 3d and 4p states of Ca + are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are calculated. Experimental determination of the magic wavelengths could prove useful in developing better atomic structure models and in particular lead to improved values of the polarizabilities for the Ca + (3d) states

  16. The architecture of dynamic reservoir in the echo state network

    Science.gov (United States)

    Cui, Hongyan; Liu, Xiang; Li, Lixiang

    2012-09-01

    Echo state network (ESN) has recently attracted increasing interests because of its superior capability in modeling nonlinear dynamic systems. In the conventional echo state network model, its dynamic reservoir (DR) has a random and sparse topology, which is far from the real biological neural networks from both structural and functional perspectives. We hereby propose three novel types of echo state networks with new dynamic reservoir topologies based on complex network theory, i.e., with a small-world topology, a scale-free topology, and a mixture of small-world and scale-free topologies, respectively. We then analyze the relationship between the dynamic reservoir structure and its prediction capability. We utilize two commonly used time series to evaluate the prediction performance of the three proposed echo state networks and compare them to the conventional model. We also use independent and identically distributed time series to analyze the short-term memory and prediction precision of these echo state networks. Furthermore, we study the ratio of scale-free topology and the small-world topology in the mixed-topology network, and examine its influence on the performance of the echo state networks. Our simulation results show that the proposed echo state network models have better prediction capabilities, a wider spectral radius, but retain almost the same short-term memory capacity as compared to the conventional echo state network model. We also find that the smaller the ratio of the scale-free topology over the small-world topology, the better the memory capacities.

  17. Microscopic observation of magnon bound states and their dynamics.

    Science.gov (United States)

    Fukuhara, Takeshi; Schauß, Peter; Endres, Manuel; Hild, Sebastian; Cheneau, Marc; Bloch, Immanuel; Gross, Christian

    2013-10-03

    The existence of bound states of elementary spin waves (magnons) in one-dimensional quantum magnets was predicted almost 80 years ago. Identifying signatures of magnon bound states has so far remained the subject of intense theoretical research, and their detection has proved challenging for experiments. Ultracold atoms offer an ideal setting in which to find such bound states by tracking the spin dynamics with single-spin and single-site resolution following a local excitation. Here we use in situ correlation measurements to observe two-magnon bound states directly in a one-dimensional Heisenberg spin chain comprising ultracold bosonic atoms in an optical lattice. We observe the quantum dynamics of free and bound magnon states through time-resolved measurements of two spin impurities. The increased effective mass of the compound magnon state results in slower spin dynamics as compared to single-magnon excitations. We also determine the decay time of bound magnons, which is probably limited by scattering on thermal fluctuations in the system. Our results provide a new way of studying fundamental properties of quantum magnets and, more generally, properties of interacting impurities in quantum many-body systems.

  18. Light water reactors with a denatured thorium fuel cycle

    International Nuclear Information System (INIS)

    1978-05-01

    Discussed in this paper is the performance of denatured thorium fuel cycles in PWR plants of conventional design, such as those currently in operation or under construction. Although some improvement in U 3 O 8 utilization is anticipated in PWRs optimized explicitly for the denatured thorium fuel cycle, this paper is limited to a discussion of the performance of denatured thorium fuels in conventional PWRs and consequently the data presented is representative of the use of thorium fuel in existing PWRs or those presently under construction. In subsequent sections of this paper, the design of the PWR, its performance on the denatured thorium fuel cycle, safety, accident and environmental considerations, and technological status and R and D requirements are discussed

  19. Equilibrium unfolding of A. niger RNase: pH dependence of chemical and thermal denaturation.

    Science.gov (United States)

    Kumar, Gundampati Ravi; Sharma, Anurag; Kumari, Moni; Jagannadham, Medicherla V; Debnath, Mira

    2011-08-01

    Equilibrium unfolding of A. niger RNase with chemical denaturants, for example GuHCl and urea, and thermal unfolding have been studied as a function of pH using fluorescence, far-UV, near-UV, and absorbance spectroscopy. Because of their ability to affect electrostatic interactions, pH and chemical denaturants have a marked effect on the stability, structure, and function of many globular proteins. ANS binding studies have been conducted to enable understanding of the folding mechanism of the protein in the presence of the denaturants. Spectroscopic studies by absorbance, fluorescence, and circular dichroism and use of K2D software revealed that the enzyme has α + β type secondary structure with approximately 29% α-helix, 24% β-sheet, and 47% random coil. Under neutral conditions the enzyme is stable in urea whereas GuHCl-induced equilibrium unfolding was cooperative. A. niger RNase has little ANS binding even under neutral conditions. Multiple intermediates were populated during the pH-induced unfolding of A. niger RNase. Urea and temperature-induced unfolding of A. niger RNase into the molten globule-like state is non-cooperative, in contrast to the cooperativity seen with the native protein, suggesting the presence of two parts/domains, in the molecular structure of A. niger RNase, with different stability that unfolds in steps. Interestingly, the GuHCl-induced unfolding of the A state (molten globule state) of A. niger RNase is unique, because a low concentration of denaturant not only induces structural change but also facilitates transition from one molten globule like state (A(MG1)) into another (I(MG2)).

  20. Dynamic thermal analysis of machines in running state

    CERN Document Server

    Wang, Lihui

    2014-01-01

    With the increasing complexity and dynamism in today’s machine design and development, more precise, robust and practical approaches and systems are needed to support machine design. Existing design methods treat the targeted machine as stationery. Analysis and simulation are mostly performed at the component level. Although there are some computer-aided engineering tools capable of motion analysis and vibration simulation etc., the machine itself is in the dry-run state. For effective machine design, understanding its thermal behaviours is crucial in achieving the desired performance in real situation. Dynamic Thermal Analysis of Machines in Running State presents a set of innovative solutions to dynamic thermal analysis of machines when they are put under actual working conditions. The objective is to better understand the thermal behaviours of a machine in real situation while at the design stage. The book has two major sections, with the first section presenting a broad-based review of the key areas of ...

  1. Chaotic Dynamical State Variables Selection Procedure Based Image Encryption Scheme

    Directory of Open Access Journals (Sweden)

    Zia Bashir

    2017-12-01

    Full Text Available Nowadays, in the modern digital era, the use of computer technologies such as smartphones, tablets and the Internet, as well as the enormous quantity of confidential information being converted into digital form have resulted in raised security issues. This, in turn, has led to rapid developments in cryptography, due to the imminent need for system security. Low-dimensional chaotic systems have low complexity and key space, yet they achieve high encryption speed. An image encryption scheme is proposed that, without compromising the security, uses reasonable resources. We introduced a chaotic dynamic state variables selection procedure (CDSVSP to use all state variables of a hyper-chaotic four-dimensional dynamical system. As a result, less iterations of the dynamical system are required, and resources are saved, thus making the algorithm fast and suitable for practical use. The simulation results of security and other miscellaneous tests demonstrate that the suggested algorithm excels at robustness, security and high speed encryption.

  2. Combined Steady-State and Dynamic Heat Exchanger Experiment

    Science.gov (United States)

    Luyben, William L.; Tuzla, Kemal; Bader, Paul N.

    2009-01-01

    This paper describes a heat-transfer experiment that combines steady-state analysis and dynamic control. A process-water stream is circulated through two tube-in-shell heat exchangers in series. In the first, the process water is heated by steam. In the second, it is cooled by cooling water. The equipment is pilot-plant size: heat-transfer areas…

  3. Integrated vehicle dynamics control using State Dependent Riccati Equations

    NARCIS (Netherlands)

    Bonsen, B.; Mansvelders, R.; Vermeer, E.

    2010-01-01

    In this paper we discuss a State Dependent Riccati Equations (SDRE) solution for Integrated Vehicle Dynamics Control (IVDC). The SDRE approach is a nonlinear variant of the well known Linear Quadratic Regulator (LQR) and implements a quadratic cost function optimization. A modified version of this

  4. steady and dynamic states analysis of induction motor: fea approach

    African Journals Online (AJOL)

    HOD

    The flux levels at these loading conditions were also monitored. Key words: Three phase Induction Motor, Steady state and Dynamic Response, Flux Levels, FEA, Loading conditions. 1. INTRODUCTION ..... Boston: Computational Mechanics Publications;. New York: ... for Electrical Engineers, Cambridge University. Press ...

  5. The state of the art in static and dynamic games

    NARCIS (Netherlands)

    De Giovanni, P.

    2009-01-01

    Purpose - The purpose of this paper is to investigate the state of the art in static and dynamic games (or inter-firm relationships). This research area has changed significantly over the last 25 years through the development of phenomena such as the supply chain and the progressive overcoming of

  6. Steady and dynamic states analysis of induction motor: FEA approach

    African Journals Online (AJOL)

    This paper deals with the steady and dynamic states analysis of induction motor using finite element analysis (FEA) approach. The motor has aluminum rotor bars and is designed for direct-on-line operation at 50 Hz. A study of the losses occurring in the motor performed at operating frequency of 50Hz showed that stator ...

  7. Optimal control of peridinin excited-state dynamics

    Czech Academy of Sciences Publication Activity Database

    Dietzek, B.; Chábera, P.; Hanf, R.; Tschierlei, S.; Popp, J.; Pascher, T.; Yartsev, A.; Polívka, Tomáš

    2010-01-01

    Roč. 373, 1-2 (2010), s. 129-136 ISSN 0301-0104 Institutional research plan: CEZ:AV0Z50510513 Keywords : peridin * excited-state dynamics * coherent control Subject RIV: BO - Biophysics Impact factor: 2.017, year: 2010

  8. Thermal denaturation of type I collagen vitrified gels

    International Nuclear Information System (INIS)

    Xia, Zhiyong; Calderon-Colon, Xiomara; Trexler, Morgana; Elisseeff, Jennifer; Guo, Qiongyu

    2012-01-01

    Highlights: ► We analyzed the denaturation of vitrigels synthesized under different conditions. ► Overall denaturation kinetics consisted of both reversible and irreversible steps. ► More stable vitrigels were formed under high level of vitrification. - Abstract: The denaturation kinetics of type I collagen vitrigels synthesized under different vitrification time and temperature were analyzed by the classical Kissinger approach and the advanced model free kinetics (AMFK) using the Vyazovkin algorithm. The AMFK successfully elucidated the overall denaturation into reversible and irreversible processes. Depending on vitrification conditions, the activation energy for the irreversible process ranged from 100 to 200 kJ/mol, and the reversible enthalpy ranged from 250 to 300 kJ/mol. All of these values increased with the vitrification time and temperature, indicating that a more stable and complex structure formed with increased vitrification. The classical Kissinger method predicted the presence of a critical temperate of approximately 60 °C for the transition between reversible and irreversible processes. Scanning electron microscopy revealed the presence of fibril structures in vitrigels both before and after full denaturation; however the fibrils had became thicker and rougher after denaturation.

  9. Chemical Denaturants Smoothen Ruggedness on the Free Energy Landscape of Protein Folding.

    Science.gov (United States)

    Malhotra, Pooja; Jethva, Prashant N; Udgaonkar, Jayant B

    2017-08-08

    To characterize experimentally the ruggedness of the free energy landscape of protein folding is challenging, because the distributed small free energy barriers are usually dominated by one, or a few, large activation free energy barriers. This study delineates changes in the roughness of the free energy landscape by making use of the observation that a decrease in ruggedness is accompanied invariably by an increase in folding cooperativity. Hydrogen exchange (HX) coupled to mass spectrometry was used to detect transient sampling of local energy minima and the global unfolded state on the free energy landscape of the small protein single-chain monellin. Under native conditions, local noncooperative openings result in interconversions between Boltzmann-distributed intermediate states, populated on an extremely rugged "uphill" energy landscape. The cooperativity of these interconversions was increased by selectively destabilizing the native state via mutations, and further by the addition of a chemical denaturant. The perturbation of stability alone resulted in seven backbone amide sites exchanging cooperatively. The size of the cooperatively exchanging and/or unfolding unit did not depend on the extent of protein destabilization. Only upon the addition of a denaturant to a destabilized mutant variant did seven additional backbone amide sites exchange cooperatively. Segmentwise analysis of the HX kinetics of the mutant variants further confirmed that the observed increase in cooperativity was due to the smoothing of the ruggedness of the free energy landscape of folding of the protein by the chemical denaturant.

  10. Transurethral radiofrequency collagen denaturation for the treatment of women with urinary incontinence.

    Science.gov (United States)

    Kang, Diana; Han, Julia; Neuberger, Molly M; Moy, M Louis; Wallace, Sheila A; Alonso-Coello, Pablo; Dahm, Philipp

    2015-03-18

    evidence using the GRADE (Grading of Recommendations Assessment, Development and Evaluation) approach. We included in the analysis one small sham-controlled randomised trial of 173 women performed in the United States. Participants enrolled in this study had been diagnosed with stress UI and were randomly assigned to transurethral radiofrequency collagen denaturation (treatment) or a sham surgery using a non-functioning catheter (no treatment). Mean age of participants in the 12-month multi-centre trial was 50 years (range 22 to 76 years).Of three patient-important primary outcomes selected for this systematic review, the number of women reporting UI symptoms after intervention was not reported. No serious adverse events were reported for the transurethral radiofrequency collagen denaturation arm or the sham treatment arm during the 12-month trial. Owing to high risk of bias and imprecision, we downgraded the quality of evidence for this outcome to low. The effect of transurethral radiofrequency collagen denaturation on the number of women with an incontinence quality of life (I-QOL) score improvement ≥ 10 points at 12 months was as follows: RR 1.11, 95% CI 0.77 to 1.62; participants = 142, but the confidence interval was wide. For this outcome, the quality of evidence was also low as the result of high risk of bias and imprecision.We found no evidence on the number of women undergoing repeat continence surgery. The risk of other adverse events (pain/dysuria (RR 5.73, 95% CI 0.75 to 43.70; participants = 173); new detrusor overactivity (RR 1.36, 95% CI 0.63 to 2.93; participants = 173); and urinary tract infection (RR 0.95, 95% CI 0.24 to 3.86; participants = 173) could not be established reliably as the trial was small. Evidence was insufficient for assessment of whether use of transurethral radiofrequency collagen denaturation was associated with an increased rate of urinary retention, haematuria and hesitancy compared with sham treatment in 173 participants. The GRADE

  11. Dynamic Influence of Emotional States on Novel Word Learning

    Science.gov (United States)

    Guo, Jingjing; Zou, Tiantian; Peng, Danling

    2018-01-01

    Many researchers realize that it's unrealistic to isolate language learning and processing from emotions. However, few studies on language learning have taken emotions into consideration so far, so that the probable influences of emotions on language learning are unclear. The current study thereby aimed to examine the effects of emotional states on novel word learning and their dynamic changes with learning continuing and task varying. Positive, negative or neutral pictures were employed to induce a given emotional state, and then participants learned the novel words through association with line-drawing pictures in four successive learning phases. At the end of each learning phase, participants were instructed to fulfill a semantic category judgment task (in Experiment 1) or a word-picture semantic consistency judgment task (in Experiment 2) to explore the effects of emotional states on different depths of word learning. Converging results demonstrated that negative emotional state led to worse performance compared with neutral condition; however, how positive emotional state affected learning varied with learning task. Specifically, a facilitative role of positive emotional state in semantic category learning was observed but disappeared in word specific meaning learning. Moreover, the emotional modulation on novel word learning was quite dynamic and changeable with learning continuing, and the final attainment of the learned words tended to be similar under different emotional states. The findings suggest that the impact of emotion can be offset when novel words became more and more familiar and a part of existent lexicon. PMID:29695994

  12. State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

    International Nuclear Information System (INIS)

    Jiang Bin; Xie Daiqian; Guo Hua

    2012-01-01

    State-to-state photodissociation dynamics of H 2 O in its B band has been investigated quantum mechanically on a new set of non-adiabatically coupled potential energy surfaces for the lowest two 1 A' states of H 2 O, which are developed at the internally contracted multi-reference configuration interaction level with the aug-cc-pVQZ basis set. Quantum dynamical calculations carried out using the Chebyshev propagator yield absorption spectra, product state distributions, branching ratios, and differential cross sections, which are in reasonably good agreement with the latest experimental results. Particular focus is placed here on the dependence of various dynamical observables on the photon energy. Detailed analyses of the dynamics have assigned the diffuse structure in absorption spectrum to short-time recurring dynamics near the HOH conical intersection. The non-adiabatic dissociation to the ground state OH product via the HOH conical intersection is facile, direct, fast, and produces rotationally hot OH(X-tilde) products. On the other hand, the adiabatic channel on the excited state leading to the OH(A-tilde) product is dominated by long-lived resonances, which depend sensitively on the potential energy surfaces.

  13. Irregular dynamics in up and down cortical states.

    Directory of Open Access Journals (Sweden)

    Jorge F Mejias

    Full Text Available Complex coherent dynamics is present in a wide variety of neural systems. A typical example is the voltage transitions between up and down states observed in cortical areas in the brain. In this work, we study this phenomenon via a biologically motivated stochastic model of up and down transitions. The model is constituted by a simple bistable rate dynamics, where the synaptic current is modulated by short-term synaptic processes which introduce stochasticity and temporal correlations. A complete analysis of our model, both with mean-field approaches and numerical simulations, shows the appearance of complex transitions between high (up and low (down neural activity states, driven by the synaptic noise, with permanence times in the up state distributed according to a power-law. We show that the experimentally observed large fluctuation in up and down permanence times can be explained as the result of sufficiently noisy dynamical synapses with sufficiently large recovery times. Static synapses cannot account for this behavior, nor can dynamical synapses in the absence of noise.

  14. Tri-State Current Source Inverter With Improved Dynamic Performance

    DEFF Research Database (Denmark)

    Blaabjerg, Frede; Loh, Poh Chiang; Wong, Chow Pang

    2008-01-01

    Traditional dc-ac current source inverter (CSI) has a right-half-plane (RHP) zero in its control-to-output transfer function. This RHP zero causes the inverter output to fall before rising when a step increase in command reference is required (commonly known as non-minimum-phase effect). To achieve...... a better dynamic response, this paper proposes the design of a tri-state CSI using only an additional semiconductor switch for introducing unique freewheeling states to the traditional six active and three null states of a CSI. With the freewheeling states inserted appropriately within the inverter state...... sequence, the inductive boosting and discharging intervals can be decoupled, allowing the RHP zero to be eliminated with only minor circuit modifications (high level control schemes like predictive and multiloop voltage/current control remain unchanged). The designed inverter can be controlled using...

  15. Calorimetric studies of the thermal denaturation of cytochrome c peroxidase

    International Nuclear Information System (INIS)

    Kresheck, G.C.; Erman, J.E.

    1988-01-01

    Two endotherms are observed by differential scanning calorimetry during the thermal denaturation of cytochrome c peroxidase at pH 7.0. The transition midpoint temperatures (t/sub m/) were 43.9 +- 1.4 and 63.3 +- 1.6 0 C, independent of concentration. The two endotherms were observed at all pH values between 4 and 8, with the transition temperatures varying with pH. Precipitation was observed between pH 4 and 6, and only qualitative data are presented for this region. The thermal unfolding of cytochrome c peroxidase was sensitive to the presence and ligation state of the heme. Only a single endotherm was observed for the unfolding of the apoprotein, and this transition was similar to the high-temperature transition in the holoenzyme. Addition of KCN to the holoenzyme increases the midpoint of the high-temperature transition whereas the low-temperature transition was increased upon addition of KF. Binding of the natural substrate ferricytochrome c to the enzyme increases the low-temperature transition by 4.8 +- 1.3 0 C but has no effect on the high-temperature transition at pH 7. The presence of cytochrome c peroxidase decreases the stability of cytochrome c, and both proteins appear to unfold simultaneously. The results are discussed in terms of the two domains evident in the X-ray crystallographic structure of cytochrome c peroxidase

  16. Denaturation of proteins by surfactants studied by the Taylor dispersion analysis.

    Directory of Open Access Journals (Sweden)

    Aldona Jelińska

    Full Text Available We showed that the Taylor Dispersion Analysis (TDA is a fast and easy to use method for the study of denaturation proteins. We applied TDA to study denaturation of β-lactoglobulin, transferrin, and human insulin by anionic surfactant sodium dodecyl sulfate (SDS. A series of measurements at constant protein concentration (for transferrin was 1.9 x 10-5 M, for β- lactoglobulin was 7.6 x 10-5 M, and for insulin was 1.2 x 10-4 M and varying SDS concentrations were carried out in the phosphate-buffered saline (PBS. The structural changes were analyzed based on the diffusion coefficients of the complexes formed at various surfactant concentrations. The concentration of surfactant was varied in the range from 1.2 x 10-4 M to 8.7 x 10-2 M. We determined the minimum concentration of the surfactant necessary to change the native conformation of the proteins. The minimal concentration of SDS for β-lactoglobulin and transferrin was 4.3 x 10-4 M and for insulin 2.3 x 10-4 M. To evaluate the TDA as a novel method for studying denaturation of proteins we also applied other methods i.e. electronic circular dichroism (ECD and dynamic light scattering (DLS to study the same phenomenon. The results obtained using these methods were in agreement with the results from TDA.

  17. Modified denatured lysozyme effectively solubilizes fullerene c60 nanoparticles in water

    Science.gov (United States)

    Siepi, Marialuisa; Politi, Jane; Dardano, Principia; Amoresano, Angela; De Stefano, Luca; Monti, Daria Maria; Notomista, Eugenio

    2017-08-01

    Fullerenes, allotropic forms of carbon, have very interesting pharmacological effects and engineering applications. However, a very low solubility both in organic solvents and water hinders their use. Fullerene C60, the most studied among fullerenes, can be dissolved in water only in the form of nanoparticles of variable dimensions and limited stability. Here the effect on the production of C60 nanoparticles by a native and denatured hen egg white lysozyme, a highly basic protein, has been systematically studied. In order to obtain a denatured, yet soluble, lysozyme derivative, the four disulfides of the native protein were reduced and exposed cysteines were alkylated by 3-bromopropylamine, thus introducing eight additional positive charges. The C60 solubilizing properties of the modified denatured lysozyme proved to be superior to those of the native protein, allowing the preparation of biocompatible highly homogeneous and stable C60 nanoparticles using lower amounts of protein, as demonstrated by dynamic light scattering, transmission electron microscopy and atomic force microscopy studies. This lysozyme derivative could represent an effective tool for the solubilization of other carbon allotropes.

  18. Changes in dynamic resting state network connectivity following aphasia therapy.

    Science.gov (United States)

    Duncan, E Susan; Small, Steven L

    2017-10-24

    Resting state magnetic resonance imaging (rsfMRI) permits observation of intrinsic neural networks produced by task-independent correlations in low frequency brain activity. Various resting state networks have been described, with each thought to reflect common engagement in some shared function. There has been limited investigation of the plasticity in these network relationships after stroke or induced by therapy. Twelve individuals with language disorders after stroke (aphasia) were imaged at multiple time points before (baseline) and after an imitation-based aphasia therapy. Language assessment using a narrative production task was performed at the same time points. Group independent component analysis (ICA) was performed on the rsfMRI data to identify resting state networks. A sliding window approach was then applied to assess the dynamic nature of the correlations among these networks. Network correlations during each 30-second window were used to cluster the data into ten states for each window at each time point for each subject. Correlation was performed between changes in time spent in each state and therapeutic gains on the narrative task. The amount of time spent in a single one of the (ten overall) dynamic states was positively associated with behavioral improvement on the narrative task at the 6-week post-therapy maintenance interval, when compared with either baseline or assessment immediately following therapy. This particular state was characterized by minimal correlation among the task-independent resting state networks. Increased functional independence and segregation of resting state networks underlies improvement on a narrative production task following imitation-based aphasia treatment. This has important clinical implications for the targeting of noninvasive brain stimulation in post-stroke remediation.

  19. Steady State Dynamic Operating Behavior of Universal Motor

    Directory of Open Access Journals (Sweden)

    Muhammad Khan Burdi

    2015-01-01

    Full Text Available A detailed investigation of the universal motor is developed and used for various dynamic steady state and transient operating conditions of loads. In the investigation, output torque, motor speed, input current, input/output power and efficiency are computed, compared and analyzed for different loads. While this paper discusses the steady-state behavior of the universal motor, another companion paper, ?Transient dynamic behavior of universal motor?, will discuss its transient behavior in detail. A non-linear generalized electric machine model of the motor is considered for the analysis. This study was essential to investigate effect of output load on input current, power, speed and efficiency of the motor during operations. Previously such investigation is not known

  20. Hydrodynamics of stratified epithelium: Steady state and linearized dynamics

    Science.gov (United States)

    Yeh, Wei-Ting; Chen, Hsuan-Yi

    2016-05-01

    A theoretical model for stratified epithelium is presented. The viscoelastic properties of the tissue are assumed to be dependent on the spatial distribution of proliferative and differentiated cells. Based on this assumption, a hydrodynamic description of tissue dynamics at the long-wavelength, long-time limit is developed, and the analysis reveals important insights into the dynamics of an epithelium close to its steady state. When the proliferative cells occupy a thin region close to the basal membrane, the relaxation rate towards the steady state is enhanced by cell division and cell apoptosis. On the other hand, when the region where proliferative cells reside becomes sufficiently thick, a flow induced by cell apoptosis close to the apical surface enhances small perturbations. This destabilizing mechanism is general for continuous self-renewal multilayered tissues; it could be related to the origin of certain tissue morphology, tumor growth, and the development pattern.

  1. Fermionic molecular dynamics for ground states and collisions of nuclei

    International Nuclear Information System (INIS)

    Feldmeier, H.; Bieler, K.; Schnack, J.

    1994-08-01

    The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)

  2. Introduction to State Estimation of High-Rate System Dynamics.

    Science.gov (United States)

    Hong, Jonathan; Laflamme, Simon; Dodson, Jacob; Joyce, Bryan

    2018-01-13

    Engineering systems experiencing high-rate dynamic events, including airbags, debris detection, and active blast protection systems, could benefit from real-time observability for enhanced performance. However, the task of high-rate state estimation is challenging, in particular for real-time applications where the rate of the observer's convergence needs to be in the microsecond range. This paper identifies the challenges of state estimation of high-rate systems and discusses the fundamental characteristics of high-rate systems. A survey of applications and methods for estimators that have the potential to produce accurate estimations for a complex system experiencing highly dynamic events is presented. It is argued that adaptive observers are important to this research. In particular, adaptive data-driven observers are advantageous due to their adaptability and lack of dependence on the system model.

  3. Dynamics of Photoexcited State of Semiconductor Quantum Dots

    Science.gov (United States)

    Trivedi, Dhara J.

    In this thesis, non-adiabatic molecular dynamics (NAMD) of excited states in semiconductor quantum dots are investigated. Nanoscale systems provide important opportunities for theory and computation for research because the experimental tools often provide an incomplete picture of the structure and/or function of nanomaterials, and theory can often fill in missing features crucial in understanding what is being measured. The simulation of NAMD is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy transfer, thermal relaxation, and charge recombination. Based on the state-of-the-art ab initio approaches in both the energy and time domains, the thesis presents a comprehensive discussion of the dynamical processes in quantum dots, ranging from the initial photon absorption to the final emission. We investigate the energy relaxation and transfer rates in pure and surface passivated quantum dots of different sizes. The study establishes the fundamental mechanisms of the electron and hole relaxation processes with and without hole traps. We develop and implement more accurate and efficient methods for NAMD. These methods are advantageous over the traditional ones when one encounters classically forbidden transitions. We also explore the effect of decoherence and non-adiabatic couplings on the dynamics. The results indicate significant influence on the accuracy and related computational cost of the simulated dynamics.

  4. Majorana modes in solid state systems and its dynamics

    Science.gov (United States)

    Zhang, Qi; Wu, Biao

    2018-04-01

    We review the properties of Majorana fermions in particle physics and point out that Majorana modes in solid state systems are significantly different. The key reason is the concept of anti-particle in solid state systems is different from its counterpart in particle physics. We define Majorana modes as the eigenstates of Majorana operators and find that they can exist both at edges and in the bulk. According to our definition, only one single Majorana mode can exist in a system no matter at edges or in the bulk. Kitaev's spinless p-wave superconductor is used to illustrate our results and the dynamical behavior of the Majorana modes.

  5. Spin dynamics in tunneling decay of a metastable state

    OpenAIRE

    Ban, Yue; Sherman, E. Ya.

    2012-01-01

    We analyze spin dynamics in the tunneling decay of a metastable localized state in the presence of spin-orbit coupling. We find that the spin polarization at short time scales is affected by the initial state while at long time scales both the probability- and the spin density exhibit diffraction-in-time phenomenon. We find that in addition to the tunneling time the tunneling in general can be characterized by a new parameter, the tunneling length. Although the tunneling length is independent...

  6. Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics

    OpenAIRE

    Ray, Ushnish; Chan, Garnet Kin-Lic; Limmer, David T.

    2017-01-01

    We describe a framework to significantly reduce the computational effort to evaluate large deviation functions of time integrated observables within nonequilibrium steady states. We do this by incorporating an auxiliary dynamics into trajectory based Monte Carlo calculations, through a transformation of the system's propagator using an approximate guiding function. This procedure importance samples the trajectories that most contribute to the large deviation function, mitigating the exponenti...

  7. Learning to Estimate Dynamical State with Probabilistic Population Codes.

    Directory of Open Access Journals (Sweden)

    Joseph G Makin

    2015-11-01

    Full Text Available Tracking moving objects, including one's own body, is a fundamental ability of higher organisms, playing a central role in many perceptual and motor tasks. While it is unknown how the brain learns to follow and predict the dynamics of objects, it is known that this process of state estimation can be learned purely from the statistics of noisy observations. When the dynamics are simply linear with additive Gaussian noise, the optimal solution is the well known Kalman filter (KF, the parameters of which can be learned via latent-variable density estimation (the EM algorithm. The brain does not, however, directly manipulate matrices and vectors, but instead appears to represent probability distributions with the firing rates of population of neurons, "probabilistic population codes." We show that a recurrent neural network-a modified form of an exponential family harmonium (EFH-that takes a linear probabilistic population code as input can learn, without supervision, to estimate the state of a linear dynamical system. After observing a series of population responses (spike counts to the position of a moving object, the network learns to represent the velocity of the object and forms nearly optimal predictions about the position at the next time-step. This result builds on our previous work showing that a similar network can learn to perform multisensory integration and coordinate transformations for static stimuli. The receptive fields of the trained network also make qualitative predictions about the developing and learning brain: tuning gradually emerges for higher-order dynamical states not explicitly present in the inputs, appearing as delayed tuning for the lower-order states.

  8. Investigating the Intersession Reliability of Dynamic Brain-State Properties.

    Science.gov (United States)

    Smith, Derek M; Zhao, Yrian; Keilholz, Shella D; Schumacher, Eric H

    2018-06-01

    Dynamic functional connectivity metrics have much to offer to the neuroscience of individual differences of cognition. Yet, despite the recent expansion in dynamic connectivity research, limited resources have been devoted to the study of the reliability of these connectivity measures. To address this, resting-state functional magnetic resonance imaging data from 100 Human Connectome Project subjects were compared across 2 scan days. Brain states (i.e., patterns of coactivity across regions) were identified by classifying each time frame using k means clustering. This was done with and without global signal regression (GSR). Multiple gauges of reliability indicated consistency in the brain-state properties across days and GSR attenuated the reliability of the brain states. Changes in the brain-state properties across the course of the scan were investigated as well. The results demonstrate that summary metrics describing the clustering of individual time frames have adequate test/retest reliability, and thus, these patterns of brain activation may hold promise for individual-difference research.

  9. Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, Tammie [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Naumov, Artem [Skolkovo Institute of Science and Technology, Moscow 143026 (Russian Federation); Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Roque Saenz Pea 352, B1876BXD Bernal (Argentina); Tretiak, Sergei, E-mail: serg@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2016-12-20

    The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop “on-the-fly” state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation.

  10. Dynamics of Pertussis Transmission in the United States

    Science.gov (United States)

    Magpantay, F. M. G.; Rohani, P.

    2015-01-01

    Past patterns of infectious disease transmission set the stage on which modern epidemiologic dynamics are played out. Here, we present a comprehensive account of pertussis (whooping cough) transmission in the United States during the early vaccine era. We analyzed recently digitized weekly incidence records from Morbidity and Mortality Weekly Reports from 1938 to 1955, when the whole-cell pertussis vaccine was rolled out, and related them to contemporary patterns of transmission and resurgence documented in monthly incidence data from the National Notifiable Diseases Surveillance System. We found that, during the early vaccine era, pertussis epidemics in US states could be categorized as 1) annual, 2) initially annual and later multiennial, or 3) multiennial. States with predominantly annual cycles tended to have higher per capita birth rates, more household crowding, more children per family, and lower rates of school attendance than the states with multiennial cycles. Additionally, states that exhibited annual epidemics during 1938–1955 have had the highest recent (2001–2010) incidence, while those states that transitioned from annual cycles to multiennial cycles have had relatively low recent incidence. Our study provides an extensive picture of pertussis epidemiology in the United States dating back to the onset of vaccination, a back-story that could aid epidemiologists in understanding contemporary transmission patterns. PMID:26022662

  11. Pressure-assisted cold denaturation of hen egg white lysozyme: the influence of co-solvents probed by hydrogen exchange nuclear magnetic resonance.

    Science.gov (United States)

    Vogtt, K; Winter, R

    2005-08-01

    COSY proton nuclear magnetic resonance was used to measure the exchange rates of amide protons of hen egg white lysozyme (HEWL) in the pressure-assisted cold-denatured state and in the heat-denatured state. After dissolving lysozyme in deuterium oxide buffer, labile protons exchange for deuterons in such a way that exposed protons are substituted rapidly, whereas "protected" protons within structured parts of the protein are substituted slowly. The exchange rates k obs were determined for HEWL under heat treatment (80 degrees C) and under high pressure conditions at low temperature (3.75 kbar, -13 degrees C). Moreover, the influence of co-solvents (sorbitol, urea) on the exchange rate was examined under pressure-assisted cold denaturation conditions, and the corresponding protection factors, P, were determined. The exchange kinetics upon heat treatment was found to be a two-step process with initial slow exchange followed by a fast one, showing residual protection in the slow-exchange state and P-factors in the random-coil-like range for the final temperature-denatured state. Addition of sorbitol (500 mM) led to an increase of P-factors for the pressure-assisted cold denatured state, but not for the heat-denatured state. The presence of 2 M urea resulted in a drastic decrease of the P-factors of the pressure-assisted cold denatured state. For both types of co-solvents, the effect they exert appears to be cooperative, i.e., no particular regions within the protein can be identified with significantly diverse changes of P-factors.

  12. Pressure-assisted cold denaturation of hen egg white lysozyme: the influence of co-solvents probed by hydrogen exchange nuclear magnetic resonance

    Directory of Open Access Journals (Sweden)

    K. Vogtt

    2005-08-01

    Full Text Available COSY proton nuclear magnetic resonance was used to measure the exchange rates of amide protons of hen egg white lysozyme (HEWL in the pressure-assisted cold-denatured state and in the heat-denatured state. After dissolving lysozyme in deuterium oxide buffer, labile protons exchange for deuterons in such a way that exposed protons are substituted rapidly, whereas "protected" protons within structured parts of the protein are substituted slowly. The exchange rates k obs were determined for HEWL under heat treatment (80ºC and under high pressure conditions at low temperature (3.75 kbar, -13ºC. Moreover, the influence of co-solvents (sorbitol, urea on the exchange rate was examined under pressure-assisted cold denaturation conditions, and the corresponding protection factors, P, were determined. The exchange kinetics upon heat treatment was found to be a two-step process with initial slow exchange followed by a fast one, showing residual protection in the slow-exchange state and P-factors in the random-coil-like range for the final temperature-denatured state. Addition of sorbitol (500 mM led to an increase of P-factors for the pressure-assisted cold denatured state, but not for the heat-denatured state. The presence of 2 M urea resulted in a drastic decrease of the P-factors of the pressure-assisted cold denatured state. For both types of co-solvents, the effect they exert appears to be cooperative, i.e., no particular regions within the protein can be identified with significantly diverse changes of P-factors.

  13. Low-energy-state dynamics of entanglement for spin systems

    International Nuclear Information System (INIS)

    Jafari, R.

    2010-01-01

    We develop the ideas of the quantum renormalization group and quantum information by exploring the low-energy-state dynamics of entanglement resources of a system close to its quantum critical point. We demonstrate that low-energy-state dynamical quantities of one-dimensional magnetic systems can show a quantum phase transition point and show scaling behavior in the vicinity of the transition point. To present our idea, we study the evolution of two spin entanglements in the one-dimensional Ising model in the transverse field. The system is initialized as the so-called thermal ground state of the pure Ising model. We investigate the evolution of the generation of entanglement with increasing magnetic field. We obtain that the derivative of the time at which the entanglement reaches its maximum with respect to the transverse field diverges at the critical point and its scaling behaviors versus the size of the system are the same as the static ground-state entanglement of the system.

  14. Static and dynamic properties of QCD bound states

    International Nuclear Information System (INIS)

    Kubrak, Stanislav

    2015-01-01

    The QCD phenomenology can be faced with the framework of the coupled quark DSE, meson BSE and baryon Faddeev equation, providing non-perturbative, continuum and Poincare invariant scientific approach. The research performed throughout this thesis is twofold. From one perspective we focus on the investigation of mass spectra for mesons with total spin quantum number J=3 and arising Regge-trajectory for natural parity states J PC =1 -- ,2 ++ ,3 -- within rainbow-ladder single gluon exchange model. The other findings are concerning the impact of the pion cloud effect on J>2 meson states, baryon masses, namely on Nucleon and Delta three-body bound states and meson dynamical properties like the pion form factor.

  15. Dynamic generation of light states with discrete symmetries

    Science.gov (United States)

    Cordero, S.; Nahmad-Achar, E.; Castaños, O.; López-Peña, R.

    2018-01-01

    A dynamic procedure is established within the generalized Tavis-Cummings model to generate light states with discrete point symmetries, given by the cyclic group Cn. We consider arbitrary dipolar coupling strengths of the atoms with a one-mode electromagnetic field in a cavity. The method uses mainly the matter-field entanglement properties of the system, which can be extended to any number of three-level atoms. An initial state constituted by the superposition of two states with definite total excitation numbers, |ψ〉 M1,and |ψ〉 M 2, is considered. It can be generated by the proper selection of the time of flight of an atom passing through the cavity. We demonstrate that the resulting Husimi function of the light is invariant under cyclic point transformations of order n =| M1-M2| .

  16. Chiral SU(3) dynamics and antikaon-nuclear quasibound states

    International Nuclear Information System (INIS)

    Weise, W.; Haertle, R.

    2008-01-01

    Recent developments are summarised concerning low-energy K-bar N interactions as they relate to the possible existence of antikaon-nuclear quasibound states. An exploratory study of antikaons bound to finite nuclei is performed, with emphasis on the evolution of such states from light to heavy nuclei (A = 16-208). The energy dependent, driving attractive K-bar N interactions are constructed using the s-wave coupled-channel amplitudes involving the Λ(1405) and resulting from chiral SU(3) dynamics, plus p-wave amplitudes dominated by the Σ(1385). Effects of Pauli and short-range correlations are discussed. The decay width induced by K - NN two-body absorption is estimated and found to be substantial. It is concluded that K-bar-nuclear quasibound states can possibly exist with binding energies ranging from 60 to 100 MeV, but with short life times corresponding to decay widths of similar magnitudes

  17. Structural and dynamic properties of solid state ionics

    International Nuclear Information System (INIS)

    Sakuma, T.

    1995-01-01

    The structural and dynamic properties of solid state ionics are reviewed. The low temperature phase transition of the copper halide-chalcogen compounds by specific heat measurements, electrical conductivity measurements and x-ray diffraction measurements are explained. The structures of solid state ionics investigated by the usual x-ray diffraction method and the anomalous x-ray scattering (AXS) measurement are discussed. The expression of the diffuse scattering intensity including the correlations among the thermal displacements of atoms has been given and applied to α-AgI type solid state ionics and lithium sulphate. The presence of low-energy excitations in crystalline copper ion conductors and the superionic conducting glass is investigated by neutron inelastic scattering measurements. The relation between the excitation energy and the mass of the cations is discussed. (author). 141 refs., 21 figs., 7 tabs

  18. Automatic Emotional State Detection using Facial Expression Dynamic in Videos

    Directory of Open Access Journals (Sweden)

    Hongying Meng

    2014-11-01

    Full Text Available In this paper, an automatic emotion detection system is built for a computer or machine to detect the emotional state from facial expressions in human computer communication. Firstly, dynamic motion features are extracted from facial expression videos and then advanced machine learning methods for classification and regression are used to predict the emotional states. The system is evaluated on two publicly available datasets, i.e. GEMEP_FERA and AVEC2013, and satisfied performances are achieved in comparison with the baseline results provided. With this emotional state detection capability, a machine can read the facial expression of its user automatically. This technique can be integrated into applications such as smart robots, interactive games and smart surveillance systems.

  19. Heavy water reactors on the denatured thorium cycles

    International Nuclear Information System (INIS)

    1978-05-01

    This paper presents preliminary technical and economic data to INFCE on the denatured U-233/Thorium fuel cycle for use in early comparisons of alternate nuclear systems. The once-through uranium fuel cycle is discussed in a companion paper. In presenting this preliminary information at this time, it is recognized that there are several other denatured thorium fuel cycles of potential interest, such as the U-235/thorium cycle which could be implemented at an earlier date. Information on these alternate cycles is currently being developed, and will be provided to INFCE when available

  20. On the radioimmunological determination of native and heat denaturated protein

    International Nuclear Information System (INIS)

    Menzel, E.J.; Glatz, F.; Technische Univ., Vienna

    1981-01-01

    Precipitation radioimmunoassay, solid phase radioimmunoassay and passive hemagglutination were examined for their efficiency in the determination of native or denaturated soy proteins. Native as well as autoclaved soy protein could be determined quantitatively in the precipitation radioimmunoassay, using antisera directed against the native product. In the solid phase technique only the autoclaved soy protein could be detected with high sensitivity. In the passive hemagglutination reaction, no agglutination could be observed with erythrocytes coated with autoclaved soy protein. Only antisera against the denaturated (autoclaved) soy protein agglutinated these erythrocytes. (orig.) [de

  1. Approximate Dynamic Programming: Combining Regional and Local State Following Approximations.

    Science.gov (United States)

    Deptula, Patryk; Rosenfeld, Joel A; Kamalapurkar, Rushikesh; Dixon, Warren E

    2018-06-01

    An infinite-horizon optimal regulation problem for a control-affine deterministic system is solved online using a local state following (StaF) kernel and a regional model-based reinforcement learning (R-MBRL) method to approximate the value function. Unlike traditional methods such as R-MBRL that aim to approximate the value function over a large compact set, the StaF kernel approach aims to approximate the value function in a local neighborhood of the state that travels within a compact set. In this paper, the value function is approximated using a state-dependent convex combination of the StaF-based and the R-MBRL-based approximations. As the state enters a neighborhood containing the origin, the value function transitions from being approximated by the StaF approach to the R-MBRL approach. Semiglobal uniformly ultimately bounded (SGUUB) convergence of the system states to the origin is established using a Lyapunov-based analysis. Simulation results are provided for two, three, six, and ten-state dynamical systems to demonstrate the scalability and performance of the developed method.

  2. Electronic excited states and relaxation dynamics in polymer heterojunction systems

    Science.gov (United States)

    Ramon, John Glenn Santos

    The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally

  3. Structural Influence on Excited State Dynamics in Simple Amines

    DEFF Research Database (Denmark)

    Klein, Liv Bærenholdt

    experiments with calculations, provides new insight into the nature of the internal conversion processes that mediate the dynamical evolution between Rydberg states, and how structural variations in simple amine system have a large impact on the non-adiabatic processes. The experimental method of choice...... is femtosecond time-resolved photoelectron velocity map imaging (VMI), which is a newtechnique in the Copenhagen lab. The design, building and implementation of the VMI spectrometer has been a very substantial part of the thesis work. This techniques oers enhanced information content in the form of ecient...... and sensitive collection of photoelectron spectra. In particular, the angleresolved data available from the VMI approach provides highly detailed mechanistic insight about the relaxation pathways. One striking novel nding is that for tertiary amines, the critical factor driving the non-adiabatic dynamics...

  4. Atomic dynamics with photon-dressed core states

    International Nuclear Information System (INIS)

    Robicheaux, F.

    1993-01-01

    This paper describes the atomic dynamics when a Rydberg atom is in a laser field which is resonant with a dipole-allowed core transition. The main approximation is to completely ignore the (short-range, direct) interaction of the outer electron with the resonant laser which is the same approximation used with great success in calculating the spectrum due to isolated core excitations (ICE). The atom autoionizes when the core absorbs a photon, because the electron can then inelastically scatter from the excited core state, gaining enough energy to escape the atom. Despite neglecting the direct interaction between the outermost electron and the laser, the laser profoundly affects the autoionization dynamics. This effect is incorporated through a frame transformation between the dressed and undressed core states which only utilizes the field free atomic scattering parameters. A two-color experiment is proposed which might be able to measure nonperturbative effects arising from the dressed core states. The usual ICE transition rate is obtained through a perturbative expansion. Generic effects are examined through a model problem. A calculation of the Mg spectrum when the driving laser is tuned to the 3s 1/2- 3p 1/2 or the 3s 1/2- 3p 3/2 transition is presented

  5. DECREASING OF MECHANISMS DYNAMIC LOADING AT THE TRANSIENT STATE

    Directory of Open Access Journals (Sweden)

    V. S. Loveikin

    2015-11-01

    Full Text Available Purpose. It is necessary to select modes of motion to reduce the dynamic loads in the mechanisms. This choice should be made on optimization basis. The purpose of research is to study methods of synthesis regimes of mechanisms and machines motion that provide optimal modes of movement for terminal and integral criteria. Methodology. For research the one-mass dynamic model of the mechanism has been used. As optimization criteria the terminal and comprehensive integral criteria were used. The stated optimization problem has been solved using dynamic programming and variational calculation. The direct variation method, which allowed finding only approximate solution of the original problem of optimal control, has been used as well. Findings. The ways of ensuring the absolute minimum of terminal criterion have been set for each method of problem solving. The stated characteristics show softness changes of kinematic functions during braking of mechanism. They point to the absolute minimum of adopted terminal criterion in the calculation. Originality. It is necessary to introduce new variables in the system equations during the solving of optimal control problems using dynamic programming to achieve an absolute minimum of terminal criteria. In general, to achieve a minimum of n-order terminal criterion an optimization problem should find relatively (n+1-th order function. When optimization problems is solving by variational calculation in order to ensure a minimization of n-th order terminal criterion by selecting the appropriate boundary conditions, it is necessary to solve the Euler-Poisson 2(n+1-th order equation (subject to symmetric setting boundary conditions. It is a necessary condition for an extremum of the functional with the (n+1-th order integrant. Practical value. Minimizing of adopted terminal criterion in the calculation allows eliminate the brunt in kinematic gearing of mechanisms, which increases their operational life. In addition

  6. Signatures of discrete breathers in coherent state quantum dynamics

    International Nuclear Information System (INIS)

    Igumenshchev, Kirill; Ovchinnikov, Misha; Prezhdo, Oleg; Maniadis, Panagiotis

    2013-01-01

    In classical mechanics, discrete breathers (DBs) – a spatial time-periodic localization of energy – are predicted in a large variety of nonlinear systems. Motivated by a conceptual bridging of the DB phenomena in classical and quantum mechanical representations, we study their signatures in the dynamics of a quantum equivalent of a classical mechanical point in phase space – a coherent state. In contrast to the classical point that exhibits either delocalized or localized motion, the coherent state shows signatures of both localized and delocalized behavior. The transition from normal to local modes have different characteristics in quantum and classical perspectives. Here, we get an insight into the connection between classical and quantum perspectives by analyzing the decomposition of the coherent state into system's eigenstates, and analyzing the spacial distribution of the wave-function density within these eigenstates. We find that the delocalized and localized eigenvalue components of the coherent state are separated by a mixed region, where both kinds of behavior can be observed. Further analysis leads to the following observations. Considered as a function of coupling, energy eigenstates go through avoided crossings between tunneling and non-tunneling modes. The dominance of tunneling modes in the high nonlinearity region is compromised by the appearance of new types of modes – high order tunneling modes – that are similar to the tunneling modes but have attributes of non-tunneling modes. Certain types of excitations preferentially excite higher order tunneling modes, allowing one to study their properties. Since auto-correlation functions decrease quickly in highly nonlinear systems, short-time dynamics are sufficient for modeling quantum DBs. This work provides a foundation for implementing modern semi-classical methods to model quantum DBs, bridging classical and quantum mechanical signatures of DBs, and understanding spectroscopic experiments

  7. Parameter and state estimation in nonlinear dynamical systems

    Science.gov (United States)

    Creveling, Daniel R.

    This thesis is concerned with the problem of state and parameter estimation in nonlinear systems. The need to evaluate unknown parameters in models of nonlinear physical, biophysical and engineering systems occurs throughout the development of phenomenological or reduced models of dynamics. When verifying and validating these models, it is important to incorporate information from observations in an efficient manner. Using the idea of synchronization of nonlinear dynamical systems, this thesis develops a framework for presenting data to a candidate model of a physical process in a way that makes efficient use of the measured data while allowing for estimation of the unknown parameters in the model. The approach presented here builds on existing work that uses synchronization as a tool for parameter estimation. Some critical issues of stability in that work are addressed and a practical framework is developed for overcoming these difficulties. The central issue is the choice of coupling strength between the model and data. If the coupling is too strong, the model will reproduce the measured data regardless of the adequacy of the model or correctness of the parameters. If the coupling is too weak, nonlinearities in the dynamics could lead to complex dynamics rendering any cost function comparing the model to the data inadequate for the determination of model parameters. Two methods are introduced which seek to balance the need for coupling with the desire to allow the model to evolve in its natural manner without coupling. One method, 'balanced' synchronization, adds to the synchronization cost function a requirement that the conditional Lyapunov exponents of the model system, conditioned on being driven by the data, remain negative but small in magnitude. Another method allows the coupling between the data and the model to vary in time according to a specific form of differential equation. The coupling dynamics is damped to allow for a tendency toward zero coupling

  8. A statistical state dynamics approach to wall turbulence.

    Science.gov (United States)

    Farrell, B F; Gayme, D F; Ioannou, P J

    2017-03-13

    This paper reviews results obtained using statistical state dynamics (SSD) that demonstrate the benefits of adopting this perspective for understanding turbulence in wall-bounded shear flows. The SSD approach used in this work employs a second-order closure that retains only the interaction between the streamwise mean flow and the streamwise mean perturbation covariance. This closure restricts nonlinearity in the SSD to that explicitly retained in the streamwise constant mean flow together with nonlinear interactions between the mean flow and the perturbation covariance. This dynamical restriction, in which explicit perturbation-perturbation nonlinearity is removed from the perturbation equation, results in a simplified dynamics referred to as the restricted nonlinear (RNL) dynamics. RNL systems, in which a finite ensemble of realizations of the perturbation equation share the same mean flow, provide tractable approximations to the SSD, which is equivalent to an infinite ensemble RNL system. This infinite ensemble system, referred to as the stochastic structural stability theory system, introduces new analysis tools for studying turbulence. RNL systems provide computationally efficient means to approximate the SSD and produce self-sustaining turbulence exhibiting qualitative features similar to those observed in direct numerical simulations despite greatly simplified dynamics. The results presented show that RNL turbulence can be supported by as few as a single streamwise varying component interacting with the streamwise constant mean flow and that judicious selection of this truncated support or 'band-limiting' can be used to improve quantitative accuracy of RNL turbulence. These results suggest that the SSD approach provides new analytical and computational tools that allow new insights into wall turbulence.This article is part of the themed issue 'Toward the development of high-fidelity models of wall turbulence at large Reynolds number'. © 2017 The Author(s).

  9. Real-Time Simulation of Coaxial Rotor Configurations with Combined Finite State Dynamic Wake and VPM

    OpenAIRE

    Zhao, Jinggen; He, Chengjian

    2017-01-01

    This paper describes a first-principle based finite state dynamic rotor wake model that addresses the complex aerodynamic interference inherent to coaxial rotor configurations in support of advanced vertical lift aircraft simulation, design, and analysis. The high fidelity rotor dynamic wake solution combines an enhanced real-time finite state dynamic wake model (DYW) with a first-principle based viscous Vortex Particle Method (VPM). The finite state dynamic wake model provides a state-spa...

  10. The SUSY oscillator from local geometry: Dynamics and coherent states

    International Nuclear Information System (INIS)

    Thienel, H.P.

    1994-01-01

    The choice of a coordinate chart on an analytical R n (R a n ) provides a representation of the n-dimensional SUSY oscillator. The corresponding Hilbert space is Cartan's exterior algebra endowed with a suitable scalar product. The exterior derivative gives rise to the algebra of the n-dimensional SUSY oscillator. Its euclidean dynamics is an inherent consequence of the geometry imposed by the Lie derivative generating the dilations, i.e. evolution of the quantum system corresponds to parametrization of a sequence of charts by euclidean time. Coherent states emerge as a natural structure related to the Lie derivative generating the translations. (orig.)

  11. Denaturation of membrane proteins and hyperthermic cell killing

    NARCIS (Netherlands)

    Burgman, Paulus Wilhelmus Johannes Jozef

    1993-01-01

    Summarizing: heat induced denaturation of membrane proteins is probably related to hyperthermic cell killing. Induced resistance of heat sensitive proteins seems to be involved in the development of thermotolerance. Although many questions remain still to be answered, it appears that HSP72, when

  12. Role of cyclobutane dimers in UV-denaturation of DNA

    International Nuclear Information System (INIS)

    Zavil'gel'skij, G.B.; Zuev, A.V.

    1978-01-01

    UV irradiation of double-stranded DNA produces local denatured regions. The evidence presented indicates that these single-stranded regions arise from photoproducts other than pyrimidine dimers. The irradiation of T2 DNA at 8x10 4 erg/mm 2 (254 nm) produces 6-8% thymine dimers, amd Tsub(mel) drops by 12-14 deg C, accompanied by a significant broadening of the transition profile. The kinetics of denatured region formation and lowering Tsub(mel) corresponds to that of formation of crosslinkages and differs markedly from the kinetics of formation of cyclobutane pyrimidine dimers. Treatment of UV-irradiated DNA with light in the presence of yeast photoreactivating enzyme monomerizes almost all thymine dimers but does not change the Tsub(mel). Local denatured regions are detected in UV-irradiated DNA and are absent from AcPhM-sensibilized DNA, which contains 20-25% thymine dimers, as determined by the accridine orange fluorescence technique. S1 nuclease from Aspergillis oryzae produces single-strand breaks in UV-irradiated DNA of phage PM2 but is not active on AcPhM-treated PM2 DNA, which contains about 50 thymine dimers. It is supposed that the formation of a cyclobutane dimer only weakens the hydrogen bonds in the AT base pair rather than breaks them. Local denatured regions are thought to arise from the accumulation in UV-irradiated DNA (254 nm) of the sufficient number of photoproducts with impaired ability to base pairing

  13. Evaluation of denaturing gradient gel electrophoresis (DGGE) used ...

    African Journals Online (AJOL)

    Denaturing gradient gel electrophoresis (DGGE) is a powerful method used to study structure of bacterial communities, without cultivation, based on the diversity of the genes coding for ribosomal RNA. However, the results are strongly dependent on the respective target region of the used primer systems. Therefore, three ...

  14. Nonlinear dynamics of semiclassical coherent states in periodic potentials

    International Nuclear Information System (INIS)

    Carles, Rémi; Sparber, Christof

    2012-01-01

    We consider nonlinear Schrödinger equations with either local or nonlocal nonlinearities. In addition, we include periodic potentials as used, for example, in matter wave experiments in optical lattices. By considering the corresponding semiclassical scaling regime, we construct asymptotic solutions, which are concentrated both in space and in frequency around the effective semiclassical phase-space flow induced by Bloch’s spectral problem. The dynamics of these generalized coherent states is governed by a nonlinear Schrödinger model with effective mass. In the case of nonlocal nonlinearities, we establish a novel averaging-type result in the critical case. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Coherent states: mathematical and physical aspects’. (paper)

  15. State-dependent neutral delay equations from population dynamics.

    Science.gov (United States)

    Barbarossa, M V; Hadeler, K P; Kuttler, C

    2014-10-01

    A novel class of state-dependent delay equations is derived from the balance laws of age-structured population dynamics, assuming that birth rates and death rates, as functions of age, are piece-wise constant and that the length of the juvenile phase depends on the total adult population size. The resulting class of equations includes also neutral delay equations. All these equations are very different from the standard delay equations with state-dependent delay since the balance laws require non-linear correction factors. These equations can be written as systems for two variables consisting of an ordinary differential equation (ODE) and a generalized shift, a form suitable for numerical calculations. It is shown that the neutral equation (and the corresponding ODE--shift system) is a limiting case of a system of two standard delay equations.

  16. Dynamics of an N-vortex state at small distances

    Science.gov (United States)

    Ovchinnikov, Yu. N.

    2013-01-01

    We investigate the dynamics of a state of N vortices, placed at the initial instant at small distances from some point, close to the "weight center" of vortices. The general solution of the time-dependent Ginsburg-Landau equation for N vortices in a large time interval is found. For N = 2, the position of the "weight center" of two vortices is time independent. For N ≥ 3, the position of the "weight center" weakly depends on time and is located in the range of the order of a 3, where a is a characteristic distance of a single vortex from the "weight center." For N = 3, the time evolution of the N-vortex state is fixed by the position of vortices at any time instant and by the values of two small parameters. For N ≥ 4, a new parameter arises in the problem, connected with relative increases in the number of decay modes.

  17. Exact method for numerically analyzing a model of local denaturation in superhelically stressed DNA

    International Nuclear Information System (INIS)

    Fye, R.M.; Benham, C.J.

    1999-01-01

    Local denaturation, the separation at specific sites of the two strands comprising the DNA double helix, is one of the most fundamental processes in biology, required to allow the base sequence to be read both in DNA transcription and in replication. In living organisms this process can be mediated by enzymes which regulate the amount of superhelical stress imposed on the DNA. We present a numerically exact technique for analyzing a model of denaturation in superhelically stressed DNA. This approach is capable of predicting the locations and extents of transition in circular superhelical DNA molecules of kilobase lengths and specified base pair sequences. It can also be used for closed loops of DNA which are typically found in vivo to be kilobases long. The analytic method consists of an integration over the DNA twist degrees of freedom followed by the introduction of auxiliary variables to decouple the remaining degrees of freedom, which allows the use of the transfer matrix method. The algorithm implementing our technique requires O(N 2 ) operations and O(N) memory to analyze a DNA domain containing N base pairs. However, to analyze kilobase length DNA molecules it must be implemented in high precision floating point arithmetic. An accelerated algorithm is constructed by imposing an upper bound M on the number of base pairs that can simultaneously denature in a state. This accelerated algorithm requires O(MN) operations, and has an analytically bounded error. Sample calculations show that it achieves high accuracy (greater than 15 decimal digits) with relatively small values of M (M<0.05N) for kilobase length molecules under physiologically relevant conditions. Calculations are performed on the superhelical pBR322 DNA sequence to test the accuracy of the method. With no free parameters in the model, the locations and extents of local denaturation predicted by this analysis are in quantitatively precise agreement with in vitro experimental measurements

  18. A dynamic state-level analysis of carbon dioxide emissions in the United States

    International Nuclear Information System (INIS)

    Roach, Travis

    2013-01-01

    As climate change and the regulation of carbon dioxide emissions play an increasingly important role in the global policy debate, careful consideration of the state-level determinants driving emissions must be considered. The importance of state-level determinants in the transmission of carbon dioxide matters especially for a country that differs from coast to coast in energy use and industry makeup like the United States. To add to the policy debate this paper estimates two models that account for the dynamic nature of emissions of carbon dioxide emissions at the state-level from 1980–2010 while taking account of scale, technique, and composition effects. When stochastic trends are taken account of, an environmental Kuznets curve relationship with a feasible turning point is found for carbon dioxide emissions. - Highlights: • State-level analysis of carbon dioxide emissions. • Dynamic panel estimation to account for time series properties. • Feasible environmental Kuznets curve for carbon dioxide emissions. • Implications for state environmental policy discussed

  19. Counteraction of urea-induced protein denaturation by trimethylamine N-oxide: A chemical chaperone at atomic resolution

    OpenAIRE

    Bennion, Brian J.; Daggett, Valerie

    2004-01-01

    Proteins are very sensitive to their solvent environments. Urea is a common chemical denaturant of proteins, yet some animals contain high concentrations of urea. These animals have evolved an interesting mechanism to counteract the effects of urea by using trimethylamine N-oxide (TMAO). The molecular basis for the ability of TMAO to act as a chemical chaperone remains unknown. Here, we describe molecular dynamics simulations of a small globular protein, chymotrypsin inhibitor 2, in 8 M urea ...

  20. Thermalization dynamics in a quenched many-body state

    Science.gov (United States)

    Kaufman, Adam; Preiss, Philipp; Tai, Eric; Lukin, Alex; Rispoli, Matthew; Schittko, Robert; Greiner, Markus

    2016-05-01

    Quantum and classical many-body systems appear to have disparate behavior due to the different mechanisms that govern their evolution. The dynamics of a classical many-body system equilibrate to maximally entropic states and quickly re-thermalize when perturbed. The assumptions of ergodicity and unbiased configurations lead to a successful framework of describing classical systems by a sampling of thermal ensembles that are blind to the system's microscopic details. By contrast, an isolated quantum many-body system is governed by unitary evolution: the system retains memory of past dynamics and constant global entropy. However, even with differing characteristics, the long-term behavior for local observables in quenched, non-integrable quantum systems are often well described by the same thermal framework. We explore the onset of this convergence in a many-body system of bosonic atoms in an optical lattice. Our system's finite size allows us to verify full state purity and measure local observables. We observe rapid growth and saturation of the entanglement entropy with constant global purity. The combination of global purity and thermalized local observables agree with the Eigenstate Thermalization Hypothesis in the presence of a near-volume law in the entanglement entropy.

  1. Multiple Scale Analysis of the Dynamic State Index (DSI)

    Science.gov (United States)

    Müller, A.; Névir, P.

    2016-12-01

    The Dynamic State Index (DSI) is a novel parameter that indicates local deviations of the atmospheric flow field from a stationary, inviscid and adiabatic solution of the primitive equations of fluid mechanics. This is in contrast to classical methods, which often diagnose deviations from temporal or spatial mean states. We show some applications of the DSI to atmospheric flow phenomena on different scales. The DSI is derived from the Energy-Vorticity-Theory (EVT) which is based on two global conserved quantities, the total energy and Ertel's potential enstrophy. Locally, these global quantities lead to the Bernoulli function and the PV building together with the potential temperature the DSI.If the Bernoulli function and the PV are balanced, the DSI vanishes and the basic state is obtained. Deviations from the basic state provide an indication of diabatic and non-stationary weather events. Therefore, the DSI offers a tool to diagnose and even prognose different atmospheric events on different scales.On synoptic scale, the DSI can help to diagnose storms and hurricanes, where also the dipole structure of the DSI plays an important role. In the scope of the collaborative research center "Scaling Cascades in Complex Systems" we show high correlations between the DSI and precipitation on convective scale. Moreover, we compare the results with reduced models and different spatial resolutions.

  2. Infraslow Electroencephalographic and Dynamic Resting State Network Activity.

    Science.gov (United States)

    Grooms, Joshua K; Thompson, Garth J; Pan, Wen-Ju; Billings, Jacob; Schumacher, Eric H; Epstein, Charles M; Keilholz, Shella D

    2017-06-01

    A number of studies have linked the blood oxygenation level dependent (BOLD) signal to electroencephalographic (EEG) signals in traditional frequency bands (δ, θ, α, β, and γ), but the relationship between BOLD and its direct frequency correlates in the infraslow band (resting state magnetic resonance imaging data were acquired simultaneously. The DC EEG signals were correlated with the BOLD signal in patterns that resembled resting state networks. Subsequent dynamic analysis showed that the correlation between DC EEG and the BOLD signal varied substantially over time, even within individual subjects. The variation in DC EEG appears to reflect the time-varying contribution of different resting state networks. Furthermore, some of the patterns of DC EEG and BOLD correlation are consistent with previous work demonstrating quasiperiodic spatiotemporal patterns of large-scale network activity in resting state. These findings demonstrate that infraslow electrical activity is linked to BOLD fluctuations in humans and that it may provide a basis for large-scale organization comparable to that observed in animal studies.

  3. Hematopoietic differentiation: a coordinated dynamical process towards attractor stable states

    Directory of Open Access Journals (Sweden)

    Rossi Simona

    2010-06-01

    Full Text Available Abstract Background The differentiation process, proceeding from stem cells towards the different committed cell types, can be considered as a trajectory towards an attractor of a dynamical process. This view, taking into consideration the transcriptome and miRNome dynamics considered as a whole, instead of looking at few 'master genes' driving the system, offers a novel perspective on this phenomenon. We investigated the 'differentiation trajectories' of the hematopoietic system considering a genome-wide scenario. Results We developed serum-free liquid suspension unilineage cultures of cord blood (CB CD34+ hematopoietic progenitor cells through erythroid (E, megakaryocytic (MK, granulocytic (G and monocytic (Mo pathways. These cultures recapitulate physiological hematopoiesis, allowing the analysis of almost pure unilineage precursors starting from initial differentiation of HPCs until terminal maturation. By analyzing the expression profile of protein coding genes and microRNAs in unilineage CB E, MK, G and Mo cultures, at sequential stages of differentiation and maturation, we observed a coordinated, fully interconnected and scalable character of cell population behaviour in both transcriptome and miRNome spaces reminiscent of an attractor-like dynamics. MiRNome and transcriptome space differed for a still not terminally committed behaviour of microRNAs. Conclusions Consistent with their roles, the transcriptome system can be considered as the state space of a cell population, while the continuously evolving miRNA space corresponds to the tuning system necessary to reach the attractor. The behaviour of miRNA machinery could be of great relevance not only for the promise of reversing the differentiated state but even for tumor biology.

  4. Role of ion-pair states in the predissociation dynamics of Rydberg states of molecular iodine.

    Science.gov (United States)

    von Vangerow, J; Bogomolov, A S; Dozmorov, N V; Schomas, D; Stienkemeier, F; Baklanov, A V; Mudrich, M

    2016-07-28

    Using femtosecond pump-probe ion imaging spectroscopy, we establish the key role of I(+) + I(-) ion-pair (IP) states in the predissociation dynamics of molecular iodine I2 excited to Rydberg states. Two-photon excitation of Rydberg states lying above the lowest IP state dissociation threshold (1st tier) is found to be followed by direct parallel transitions into IP states of the 1st tier asymptotically correlating to a pair of I ions in their lowest states I(+)((3)P2) + I(-)((1)S0), of the 2nd tier correlating to I(+)((3)P0) + I(-)((1)S0), and of the 3rd tier correlating to I(+)((1)D2) + I(-)((1)S0). Predissociation via the 1st tier proceeds presumably with a delay of 1.6-1.7 ps which is close to the vibrational period in the 3rd tier state (3rd tier-mediated process). The 2nd tier IP state is concluded to be the main precursor for predissociation via lower lying Rydberg states proceeding with a characteristic time of 7-8 ps and giving rise to Rydberg atoms I(5s(2)5p(4)6s(1)). The channel generating I((2)P3/2) + I((2)P1/2) atoms with total kinetic energy corresponding to one-photon excitation is found to proceed via a pump - dump mechanism with dramatic change of angular anisotropy of this channel as compared with earlier nanosecond experiments.

  5. State selective dynamics of molecules, clusters, and nanostructures

    International Nuclear Information System (INIS)

    John W. Keto

    2005-01-01

    Early objectives of this grant were: (1) Measure two-photon excitation of even parity excitons in liquid an solid xenon, (2) Study state-to-state energy transfer between two-photon laser excited states or rare-gas atoms to other rare has atoms, (3) study reactive half-collisions between xenon and chlorine leading to the XeCl* B state, (4) measure the spectra of ro-vibrational states of cluster ions and radicals formed in high-pressure discharges and to study their dynamics, (5) measure the surface and bulk electronic states of nanoparticles produced by a unique method of synthesis--laser ablation of microspheres (LAM). Using near-field and microluminescence techniques, we obtained spectra of single nanocrystals to compare with spectra obtained in a supersonic jet apparatus using resonance excitation followed by photoionization (REMPI) with time-of-flight mass analysis. These materials combine the functional advantages obtained from the size-tunable properties of nanocomposite materials with the fabrication and direct-write advantages of NPs manufactured by LAM. We demonstrated that CdSe nanoparticles produced by LAM were efficient fluorescers, even when deposited dry on sapphire substrates. Si nanoparticles were fluorescent when captured in ethylene glycol. We also obtained efficient fluorescence from Er doped phosphate glass nanoparticles which have application to gain waveguides in integrated optics or to nanoslush lasers. We used a femptosecond laser to study the nonlinear spectra of NC composites. We are currently measuring fluorescence and second and third-order susceptibilities of composites of Ag, Si, and GaN nanoparticles encapsulated within thin films of sapphire or SiO2

  6. State selective dynamics of molecules, clusters, and nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Keto, John W. [Univ. of Texas, Austin, TX (United States)

    2005-06-01

    Early objectives of this grant were: (1) Measure two-photon excitation of even parity excitons in liquid an solid xenon, (2) Study state-to-state energy transver between two-photon laser excited states or rare-gas atoms to other rare has atoms, (3) study reactive half-collisions between xenon and chlorine leading to the XeCl* B state, (4) measure the spectra of ro-vibrational states of cluster ions and radicals formed in high-pressure discharges and to study their dynamics, (5) measure the surface and bulk electronic states of nanoparticles produced by a unique method of synthesis--laser ablation of microspheres (LAM). Using near-field and microluminescence techniques, we obtained spectra of single nanocrystals to compare with spectra obtained in a supersonic jet apparatus using resonance excitation followed by photoionization (REMPI) with time-of-flight mass analysis. These materials combine the functional advantages obtained from the size-tunable properties of nanocomposite materials with the fabrication and direct-write advantages of NPs manufactured by LAM. We demostrated that CdSe nanoparticles produced by LAM were efficiient fluorescers, even when deposited dry on sapphire substrates. Si nanoparticles were fluorescent when captured in ethylene glycol. We also obtiained efficient fluorescence from Er doped phosphate glass nanopartiicles which have application to gain wafeguides in integrated optics or to nanoslush lasers. We used a femptosecond laser to study the nonlinear spectra of NC composites. We are currently measuring fluorescence and second and third-order susceptibilities of composites of Ag, Si, and GaN nanoparticles encapsulated within thin films of sapphire or SiO 2.

  7. The effect of Na+ and K+ on the thermal denaturation of Na+ and + K+-dependent ATPase.

    Science.gov (United States)

    Fischer, T H

    1983-01-01

    To increase our understanding of the physical nature of the Na+ and K+ forms of the Na+ + K+-dependent ATPase, thermal-denaturation studies were conducted in different types of ionic media. Thermal-denaturation measurements were performed by measuring the regeneration of ATPase activity after slow pulse exposure to elevated temperatures. Two types of experiments were performed. First, the dependence of the thermal-denaturation rate on Na+ and K+ concentrations was examined. It was found that both cations stabilized the pump protein. Also, K+ was a more effective stabilizer of the native state than was Na+. Secondly, a set of thermodynamic parameters was obtained by measuring the temperature-dependence of the thermal-denaturation rate under three ionic conditions: 60 mM-K+, 150 mM-Na+ and no Na+ or K+. It was found that ion-mediated stabilization of the pump protein was accompanied by substantial increases in activation enthalpy and entropy, the net effect being a less-pronounced increase in activation free energy. PMID:6309139

  8. Excited-State Dynamics of Oxyluciferin in Firefly Luciferase

    KAUST Repository

    Snellenburg, Joris J.

    2016-11-23

    The color variations of light emitted by some natural and mutant luciferases are normally attributed to collective factors referred to as microenvironment effects; however, the exact nature of these interactions between the emitting molecule (oxyluciferin) and the active site remains elusive. Although model studies of noncomplexed oxyluciferin and its variants have greatly advanced the understanding of its photochemistry, extrapolation of the conclusions to the real system requires assumptions about the polarity and proticity of the active site. To decipher the intricate excited-state dynamics, global and target analysis is performed here for the first time on the steady-state and time-resolved spectra of firefly oxyluciferin complexed with luciferase from the Japanese firefly (Luciola cruciata). The experimental steady-state and time resolved luminescence spectra of the oxyluciferin/luciferase complex in solution are compared with the broadband time-resolved firefly bioluminescence recorded in vivo. The results demonstrate that de-excitation of the luminophore results in a complex cascade of photoinduced proton transfer processes and can be interpreted by the pH dependence of the emitted light. It is confirmed that proton transfer is the central event in the spectrochemistry of this system for which any assignment of the pH dependent emission to a single chemical species would be an oversimplification.

  9. Excited-State Dynamics of Oxyluciferin in Firefly Luciferase

    KAUST Repository

    Snellenburg, Joris J.; Laptenok, Sergey P.; DeSa, Richard J.; Naumov, Pance; Solntsev, Kyril M.

    2016-01-01

    The color variations of light emitted by some natural and mutant luciferases are normally attributed to collective factors referred to as microenvironment effects; however, the exact nature of these interactions between the emitting molecule (oxyluciferin) and the active site remains elusive. Although model studies of noncomplexed oxyluciferin and its variants have greatly advanced the understanding of its photochemistry, extrapolation of the conclusions to the real system requires assumptions about the polarity and proticity of the active site. To decipher the intricate excited-state dynamics, global and target analysis is performed here for the first time on the steady-state and time-resolved spectra of firefly oxyluciferin complexed with luciferase from the Japanese firefly (Luciola cruciata). The experimental steady-state and time resolved luminescence spectra of the oxyluciferin/luciferase complex in solution are compared with the broadband time-resolved firefly bioluminescence recorded in vivo. The results demonstrate that de-excitation of the luminophore results in a complex cascade of photoinduced proton transfer processes and can be interpreted by the pH dependence of the emitted light. It is confirmed that proton transfer is the central event in the spectrochemistry of this system for which any assignment of the pH dependent emission to a single chemical species would be an oversimplification.

  10. Understanding void fraction in steady state and dynamic environments

    International Nuclear Information System (INIS)

    Chexal, B.; Maulbetsch, J.; Harrison, J.; Petersen, C.; Jensen, P.; Horowitz, J.

    1997-01-01

    Understanding void fraction behavior in steady-state and dynamic environments is important to accurately predict the thermal-hydraulic behavior of two-phase or two-component systems. The Chexal-Lellouche (C-L) void fraction mode described herein covers the full range of pressures, flows, void fractions, and fluid types (steam-water, air-water, and refrigerants). A drift flux model formulation is used which covers the complete range of concurrent and countercurrent flows. The (1996) model revises the earlier C-L void fraction correlation, improves the capability of the model in countercurrent flow based on the incorporation of additional data, and improves the characteristics of the correlation that are important in transient programs. The model has been qualified with data from a number of steady state two-phase and two-component tests, and has been incorporated into the transient analysis code RELAP5 and RETRAN-3D and evaluated with a variety of transient and steady state tests. A 'plug-in' module for the void fraction correlation has been developed and implemented in RELAP5 and RETRAN-3D. The module is available as source code for inclusion into other thermal-hydraulic programs and can be used in any program that utilizes the same interface variables

  11. Theoretical description of excited state dynamics in nanostructures

    Science.gov (United States)

    Rubio, Angel

    2009-03-01

    There has been much progress in the synthesis and characterization of nanostructures however, there remain immense challenges in understanding their properties and interactions with external probes in order to realize their tremendous potential for applications (molecular electronics, nanoscale opto-electronic devices, light harvesting and emitting nanostructures). We will review the recent implementations of TDDFT to study the optical absorption of biological chromophores, one-dimensional polymers and layered materials. In particular we will show the effect of electron-hole attraction in those systems. Applications to the optical properties of solvated nanostructures as well as excited state dynamics in some organic molecules will be used as text cases to illustrate the performance of the approach. Work done in collaboration with A. Castro, M. Marques, X. Andrade, J.L Alonso, Pablo Echenique, L. Wirtz, A. Marini, M. Gruning, C. Rozzi, D. Varsano and E.K.U. Gross.

  12. Flux and Hall states in ABJM with dynamical flavors

    Energy Technology Data Exchange (ETDEWEB)

    Bea, Yago [Departamento de Física de Partículas and Instituto Galego de Física de Altas Enerxías,Universidade de Santiago de Compostela,E-15782 Santiago de Compostela (Spain); Jokela, Niko [Department of Physics and Helsinki Institute of Physics, University of Helsinki,P.O. Box 64, FIN-00014 (Finland); Lippert, Matthew [Institute for Theoretical Physics, University of Amsterdam,1098XH Amsterdam (Netherlands); Ramallo, Alfonso V. [Departamento de Física de Partículas and Instituto Galego de Física de Altas Enerxías,Universidade de Santiago de Compostela,E-15782 Santiago de Compostela (Spain); Zoakos, Dimitrios [Centro de Física do Porto and Departamento de Física e Astronomia,Faculdade de Ciências da Universidade do Porto,Rua do Campo Alegre 687, 4169-007 Porto (Portugal)

    2015-03-02

    We study the physics of probe D6-branes with quantized internal worldvolume flux in the ABJM background with unquenched massless flavors. This flux breaks parity in the (2+1)-dimensional gauge theory and allows quantum Hall states. Parity breaking is also explicitly demonstrated via the helicity dependence of the meson spectrum. We obtain general expressions for the conductivities, both in the gapped Minkowski embeddings and in the compressible black hole ones. These conductivities depend on the flux and contain a contribution from the dynamical flavors which can be regarded as an effect of intrinsic disorder due to quantum fluctuations of the fundamentals. We present an explicit, analytic family of supersymmetric solutions with nonzero charge density, electric, and magnetic fields.

  13. Flux and Hall states in ABJM with dynamical flavors

    Science.gov (United States)

    Bea, Yago; Jokela, Niko; Lippert, Matthew; Ramallo, Alfonso V.; Zoakos, Dimitrios

    2015-03-01

    We study the physics of probe D6-branes with quantized internal worldvolume flux in the ABJM background with unquenched massless flavors. This flux breaks parity in the (2+1)-dimensional gauge theory and allows quantum Hall states. Parity breaking is also explicitly demonstrated via the helicity dependence of the meson spectrum. We obtain general expressions for the conductivities, both in the gapped Minkowski embeddings and in the compressible black hole ones. These conductivities depend on the flux and contain a contribution from the dynamical flavors which can be regarded as an effect of intrinsic disorder due to quantum fluctuations of the fundamentals. We present an explicit, analytic family of supersymmetric solutions with nonzero charge density, electric, and magnetic fields.

  14. Dynamic shared state maintenance in distributed virtual environments

    Science.gov (United States)

    Hamza-Lup, Felix George

    Advances in computer networks and rendering systems facilitate the creation of distributed collaborative environments in which the distribution of information at remote locations allows efficient communication. Particularly challenging are distributed interactive Virtual Environments (VE) that allow knowledge sharing through 3D information. The purpose of this work is to address the problem of latency in distributed interactive VE and to develop a conceptual model for consistency maintenance in these environments based on the participant interaction model. An area that needs to be explored is the relationship between the dynamic shared state and the interaction with the virtual entities present in the shared scene. Mixed Reality (MR) and VR environments must bring the human participant interaction into the loop through a wide range of electronic motion sensors, and haptic devices. Part of the work presented here defines a novel criterion for categorization of distributed interactive VE and introduces, as well as analyzes, an adaptive synchronization algorithm for consistency maintenance in such environments. As part of the work, a distributed interactive Augmented Reality (AR) testbed and the algorithm implementation details are presented. Currently the testbed is part of several research efforts at the Optical Diagnostics and Applications Laboratory including 3D visualization applications using custom built head-mounted displays (HMDs) with optical motion tracking and a medical training prototype for endotracheal intubation and medical prognostics. An objective method using quaternion calculus is applied for the algorithm assessment. In spite of significant network latency, results show that the dynamic shared state can be maintained consistent at multiple remotely located sites. In further consideration of the latency problems and in the light of the current trends in interactive distributed VE applications, we propose a hybrid distributed system architecture for

  15. Microbiota Dynamics Associated with Environmental Conditions and Potential Roles of Cellulolytic Communities in Traditional Chinese Cereal Starter Solid-State Fermentation.

    Science.gov (United States)

    Li, Pan; Liang, Hebin; Lin, Wei-Tie; Feng, Feng; Luo, Lixin

    2015-08-01

    Traditional Chinese solid-state fermented cereal starters contain highly complex microbial communities and enzymes. Very little is known, however, about the microbial dynamics related to environmental conditions, and cellulolytic communities have never been proposed to exist during cereal starter fermentation. In this study, we performed Illumina MiSeq sequencing combined with PCR-denaturing gradient gel electrophoresis to investigate microbiota, coupled with clone library construction to trace cellulolytic communities in both fermentation stages. A succession of microbial assemblages was observed during the fermentation of starters. Lactobacillales and Saccharomycetales dominated the initial stages, with a continuous decline in relative abundance. However, thermotolerant and drought-resistant Bacillales, Eurotiales, and Mucorales were considerably accelerated during the heating stages, and these organisms dominated until the end of fermentation. Enterobacteriales were consistently ubiquitous throughout the process. For the cellulolytic communities, only the genera Sanguibacter, Beutenbergia, Agrobacterium, and Erwinia dominated the initial fermentation stages. In contrast, stages at high incubation temperature induced the appearance and dominance of Bacillus, Aspergillus, and Mucor. The enzymatic dynamics of amylase and glucoamylase also showed a similar trend, with the activities clearly increased in the first 7 days and subsequently decreased until the end of fermentation. Furthermore, β-glucosidase activity continuously and significantly increased during the fermentation process. Evidently, cellulolytic potential can adapt to environmental conditions by changes in the community structure during the fermentation of starters. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

  16. Spectral shift controlled reactors, denatured U-233/thorium cycle

    International Nuclear Information System (INIS)

    1978-05-01

    This paper presents technical and economic data on the SSCR which may be of use in the International Fuel Cycle Evaluation Program to intercompare alternative nuclear systems. Included in this paper are data on the denatured U-233/thorium cycle. This cycle shows a proliferation advantage over more classical thorium fuel cycle (e.g., highly-enriched U-235/thorium or plutonium/thorium) due to the elimination of chemically-separable, concentrated fissile material from unirradiated nuclear fuel. The U-233 is denatured by mixing with depleted uranium to a concentration no greater than 12 w/o. An exogenous source of U-233 is assumed in this paper, since U-233 does not occur in nature and only a limited supply has been produced to date for research and development work

  17. Relating dynamic brain states to dynamic machine states: Human and machine solutions to the speech recognition problem.

    Directory of Open Access Journals (Sweden)

    Cai Wingfield

    2017-09-01

    Full Text Available There is widespread interest in the relationship between the neurobiological systems supporting human cognition and emerging computational systems capable of emulating these capacities. Human speech comprehension, poorly understood as a neurobiological process, is an important case in point. Automatic Speech Recognition (ASR systems with near-human levels of performance are now available, which provide a computationally explicit solution for the recognition of words in continuous speech. This research aims to bridge the gap between speech recognition processes in humans and machines, using novel multivariate techniques to compare incremental 'machine states', generated as the ASR analysis progresses over time, to the incremental 'brain states', measured using combined electro- and magneto-encephalography (EMEG, generated as the same inputs are heard by human listeners. This direct comparison of dynamic human and machine internal states, as they respond to the same incrementally delivered sensory input, revealed a significant correspondence between neural response patterns in human superior temporal cortex and the structural properties of ASR-derived phonetic models. Spatially coherent patches in human temporal cortex responded selectively to individual phonetic features defined on the basis of machine-extracted regularities in the speech to lexicon mapping process. These results demonstrate the feasibility of relating human and ASR solutions to the problem of speech recognition, and suggest the potential for further studies relating complex neural computations in human speech comprehension to the rapidly evolving ASR systems that address the same problem domain.

  18. Dynamic Loading of Carrara Marble in a Heated State

    Science.gov (United States)

    Wong, Louis Ngai Yuen; Li, Zhihuan; Kang, Hyeong Min; Teh, Cee Ing

    2017-06-01

    Useable land is a finite space, and with a growing global population, countries have been exploring the use of underground space as a strategic resource to sustain the growth of their society and economy. However, the effects of impact loading on rocks that have been heated, and hence the integrity of the underground structure, are still not fully understood and has not been included in current design standards. Such scenarios include traffic accidents and explosions during an underground fire. This study aims to provide a better understanding of the dynamic load capacity of Carrara marble at elevated temperatures. Dynamic uniaxial compression tests are performed on Carrara marble held at various temperatures using a split-Hopkinson Pressure Bar (SHPB) setup with varying input force. A customized oven is included in the SHPB setup to allow for testing of the marble specimens in a heated state. After the loading test, a three-wave analysis is performed to obtain the dynamic stress-strain curve of the specimen under loading. The fragments of the failed specimens were also collected and dry-sieved to obtain the particle size distribution. The results reveal that the peak stress of specimens that have been heated is negatively correlated with the heating temperature. However, the energy absorbed by the specimens at peak stress at all temperatures is similar, indicating that a significant amount of energy is dissipated via plastic deformation. Generally, fragment size is also found to show a negative correlation with heating temperature and loading pressure. However, in some cases this relationship does not hold true, probably due to the occurrence of stress shadowing. Linear Elastic Fracture Mechanics has been found to be generally applicable to specimens tested at low temperatures; but at higher temperatures, Elastic-Plastic Fracture Mechanics will give a more accurate prediction. Another contribution of this study is to show that other than the peak stress of the

  19. Dynamic functional connectivity using state-based dynamic community structure: method and application to opioid analgesia.

    Science.gov (United States)

    Robinson, Lucy F; Atlas, Lauren Y; Wager, Tor D

    2015-03-01

    We present a new method, State-based Dynamic Community Structure, that detects time-dependent community structure in networks of brain regions. Most analyses of functional connectivity assume that network behavior is static in time, or differs between task conditions with known timing. Our goal is to determine whether brain network topology remains stationary over time, or if changes in network organization occur at unknown time points. Changes in network organization may be related to shifts in neurological state, such as those associated with learning, drug uptake or experimental conditions. Using a hidden Markov stochastic blockmodel, we define a time-dependent community structure. We apply this approach to data from a functional magnetic resonance imaging experiment examining how contextual factors influence drug-induced analgesia. Results reveal that networks involved in pain, working memory, and emotion show distinct profiles of time-varying connectivity. Copyright © 2014 Elsevier Inc. All rights reserved.

  20. Dynamics of an N-vortex state at small distances

    International Nuclear Information System (INIS)

    Ovchinnikov, Yu. N.

    2013-01-01

    We investigate the dynamics of a state of N vortices, placed at the initial instant at small distances from some point, close to the “weight center” of vortices. The general solution of the time-dependent Ginsburg-Landau equation for N vortices in a large time interval is found. For N = 2, the position of the “weight center” of two vortices is time independent. For N ≥ 3, the position of the “weight center” weakly depends on time and is located in the range of the order of a 3 , where a is a characteristic distance of a single vortex from the “weight center.” For N = 3, the time evolution of the N-vortex state is fixed by the position of vortices at any time instant and by the values of two small parameters. For N ≥ 4, a new parameter arises in the problem, connected with relative increases in the number of decay modes.

  1. Dynamics of an N-vortex state at small distances

    Energy Technology Data Exchange (ETDEWEB)

    Ovchinnikov, Yu. N., E-mail: ovc@itp.ac.ru [Max-Planck Institute for Physics of Complex Systems (Germany)

    2013-01-15

    We investigate the dynamics of a state of N vortices, placed at the initial instant at small distances from some point, close to the 'weight center' of vortices. The general solution of the time-dependent Ginsburg-Landau equation for N vortices in a large time interval is found. For N = 2, the position of the 'weight center' of two vortices is time independent. For N {>=} 3, the position of the 'weight center' weakly depends on time and is located in the range of the order of a{sup 3}, where a is a characteristic distance of a single vortex from the 'weight center.' For N = 3, the time evolution of the N-vortex state is fixed by the position of vortices at any time instant and by the values of two small parameters. For N {>=} 4, a new parameter arises in the problem, connected with relative increases in the number of decay modes.

  2. Preparation of denatured protein bone sterilized with gamma radiation

    International Nuclear Information System (INIS)

    Luna Z, D.

    2005-01-01

    The bone is one of the tissues more transplanted in the entire world by that the bone necessity for transplant every day becomes bigger. In the Bank of tissues Radio sterilized of the ININ the amnion and the pig skin are routinely processed. The tissue with which will be continued is with bone. Due to that in our country it doesn't have enough bone of human origin for the necessities required in the bone transplant, an option is the bone of bovine. Of this bone one can obtain denatured protein bone, with the same characteristics of the denatured protein human bone, the one which has been proven that it has good acceptance and incorporation in the human body when is transplanted. The method for the obtaining of the denatured protein bone of bovine, with the confirmation of the final product by means of X-ray diffraction is described. The radiosterilization of this bone with gamma rays and the determination of the lead content. (Author)

  3. A study of the thermal denaturation of the S-layer protein from Lactobacillus salivarius

    Science.gov (United States)

    Lighezan, Liliana; Georgieva, Ralitsa; Neagu, Adrian

    2012-09-01

    Surface layer (S-layer) proteins display an intrinsic self-assembly property, forming monomolecular crystalline arrays, identified in outermost structures of the cell envelope in many organisms, such as bacteria and archaea. Isolated S-layer proteins also possess the ability to recrystallize into regular lattices, being used in biotechnological applications, such as controlling the architecture of biomimetic surfaces. To this end, the stability of the S-layer proteins under high-temperature conditions is very important. In this study, the S-layer protein has been isolated from Lactobacillus salivarius 16 strain of human origin, and purified by cation-exchange chromatography. Using circular dichroism (CD) spectroscopy, we have investigated the thermal denaturation of the S-layer protein. The far- and near-UV CD spectra have been collected, and the temperature dependence of the CD signal in these spectral domains has been analyzed. The variable temperature results show that the secondary and tertiary structures of the S-layer protein change irreversibly due to the heating of the sample. After the cooling of the heated protein, the secondary and tertiary structures are partially recovered. The denaturation curves show that the protein unfolding depends on the sample concentration and on the heating rate. The secondary and tertiary structures of the protein suffer changes in the same temperature range. We have also detected an intermediate state in the protein denaturation pathway. Our results on the thermal behavior of the S-layer protein may be important for the use of S-layer proteins in biotechnological applications, as well as for a better understanding of the structure and function of S-layer proteins.

  4. Heat capacity changes in RNA folding: application of perturbation theory to hammerhead ribozyme cold denaturation.

    Science.gov (United States)

    Mikulecky, Peter J; Feig, Andrew L

    2004-01-01

    In proteins, empirical correlations have shown that changes in heat capacity (DeltaC(P)) scale linearly with the hydrophobic surface area buried upon folding. The influence of DeltaC(P) on RNA folding has been widely overlooked and is poorly understood. In addition to considerations of solvent reorganization, electrostatic effects might contribute to DeltaC(P)s of folding in polyanionic species such as RNAs. Here, we employ a perturbation method based on electrostatic theory to probe the hot and cold denaturation behavior of the hammerhead ribozyme. This treatment avoids much of the error associated with imposing two-state folding models on non-two-state systems. Ribozyme stability is perturbed across a matrix of solvent conditions by varying the concentration of NaCl and methanol co-solvent. Temperature-dependent unfolding is then monitored by circular dichroism spectroscopy. The resulting array of unfolding transitions can be used to calculate a DeltaC(P) of folding that accurately predicts the observed cold denaturation temperature. We confirm the accuracy of the calculated DeltaC(P) by using isothermal titration calorimetry, and also demonstrate a methanol-dependence of the DeltaC(P). We weigh the strengths and limitations of this method for determining DeltaC(P) values. Finally, we discuss the data in light of the physical origins of the DeltaC(P)s for RNA folding and consider their impact on biological function.

  5. Thermal and chemical denaturation of Bacillus circulans xylanase: A biophysical chemistry laboratory module.

    Science.gov (United States)

    Raabe, Richard; Gentile, Lisa

    2008-11-01

    A number of institutions have been, or are in the process of, modifying their biochemistry major to include some emphasis on the quantitative physical chemistry of biomolecules. Sometimes this is done as a replacement for part for the entire physical chemistry requirement, while at other institutions this is incorporated as a component into the traditional two-semester biochemistry series. The latter is the model used for biochemistry and molecular biology majors at the University of Richmond, whose second semester of biochemistry is a course entitled Proteins: Structure, Function, and Biophysics. What is described herein is a protein thermodynamics laboratory module, using the protein Bacillus circulans xylanase, which reinforces many lecture concepts, including: (i) the denatured (D) state ensemble of a protein can be different, depending on how it was populated; (ii) intermediate states may be detected by some spectroscopic techniques but not by others; (iii) the use and assumptions of the van't Hoff approach to calculate ΔH(o) , ΔS(o) , and ΔG(o) (T) for thermal protein unfolding transitions; and (iv) the use and assumptions of an approach that allows determination of the Gibb's free energy of a protein unfolding transition based on the linear dependence of ΔG(o) on the concentration of denaturant used. This module also requires students to design their own experimental protocols and spend time in the primary literature, both important parts of an upper division lab. Copyright © 2008 International Union of Biochemistry and Molecular Biology, Inc.

  6. Navier-Stokes Predictions of Dynamic Stability Derivatives: Evaluation of Steady-State Methods

    National Research Council Canada - National Science Library

    DeSpirito, James; Silton, Sidra I; Weinacht, Paul

    2008-01-01

    The prediction of the dynamic stability derivatives-roll-damping, Magnus, and pitch-damping moments-were evaluated for three spin-stabilized projectiles using steady-state computational fluid dynamic (CFD) calculations...

  7. Dynamics of the excited state intramolecular charge transfer

    International Nuclear Information System (INIS)

    Joo, T.; Kim, C.H.

    2006-01-01

    two log-normal functions, each corresponding to the fluorescence from the LE state and ICT state. Relative populations and the average frequency of the ICT state are shown in Fig.2 and Fig.3, which represents the ICT dynamics and the subsequent solvation process, respectively. The TRF spectra illustrate unambiguously how the ICT and the solvation processes take place for laurdan dissolved in ethanol. First of all, the ICT and the solvation occur in serial. Second, the ICT proceeds in several time scales exhibiting heterogeneity of the molecular conformation in liquid. About one third of the laurdan molecules undergoes ICT immediately in much less than <50 fs time scale. Rest of them undergoes ICT by two time constants, 6.4 ps and 28 ps. The ICT state then undergoes solvation process by 47 ps time constants. Because the molecule is large and flexible, fast inertial component was not observed. In conclusion, TRF spectra in femtosecond resolution reveal detailed intramolecular charge transfer process of laurdan. The ICT process shows a series of time scales due to the conformational heterogeneity in solution. (authors)

  8. Health and innovation: economic dynamics and Welfare State in Brazil

    Directory of Open Access Journals (Sweden)

    Carlos Augusto Grabois Gadelha

    Full Text Available Abstract: The effective enforcement of the access to healthcare as fundamental right requires an important theoretical and political effort at linking the often contradictory economic and social dimensions of development. This study suggests the need for a systemic view of policies related to the industrial base and innovation in health and the construction of the Brazilian Unified National Health System (SUS. The authors investigate the relations between health, innovation, and development, seeking to show and update the political, economic, and social determinants of the recent Brazilian experience with the Health Economic-Industrial Complex (HEIC. They discuss how the agenda for innovation and domestic industrial production in health gained a central place in the project for construction of the SUS. The article thus seeks to link inherent issues from the agenda for development, production, and innovation to social policy in healthcare, as observed in recent years, and based on this analysis, points to political and conceptual challenges for implementing the SUS, especially as regards strengthening its technological and industrial base. As a byproduct, the article develops an analytical and factual focus on the consolidation of the HEIC in Brazil, both as a dynamic vector of industrial development, generating investment, income, employment, and innovations, and as a decisive element for reducing vulnerability and structural dependence in health. The authors aim to show that strengthening the SUS and orienting it to social needs is an essential part of building a social Welfare State in Brazil.

  9. Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States Climate Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2018-02-01

    This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 x 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation’s performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

  10. Strategies for denaturing the weapons-grade plutonium stockpile

    International Nuclear Information System (INIS)

    Buckner, M.R.; Parks, P.B.

    1992-10-01

    In the next few years, approximately 50 metric tons of weapons-grade plutonium and 150 metric tons of highly-enriched uranium (HEU) may be removed from nuclear weapons in the US and declared excess. These materials represent a significant energy resource that could substantially contribute to our national energy requirements. HEU can be used as fuel in naval reactors, or diluted with depleted uranium for use as fuel in commercial reactors. This paper proposes to use the weapons-grade plutonium as fuel in light water reactors. The first such reactor would demonstrate the dual objectives of producing electrical power and denaturing the plutonium to prevent use in nuclear weapons

  11. Dynamic activity-travel assignment in multi-state supernetworks with road and location capacity constraints

    NARCIS (Netherlands)

    Liu, P.; Liao, F.; Huang, H.; Timmermans, H.J.P.

    2016-01-01

    A unified framework coupling activity-based modelling and dynamic traffic assignment has recently been proposed. It formulates dynamic activity-travel assignment (DATA) in multi-state supernetworks as a dynamic user equilibrium. Choices of departure time, route, mode, activity sequence, and

  12. Anderson localized state as a predissipative state: irreversible emission of thermalized quanta from a dynamically delocalized state.

    Science.gov (United States)

    Yamada, Hiroaki; Ikeda, Kensuke S

    2002-04-01

    It was shown that localization in one-dimensional disordered (quantum) electronic system is destroyed against coherent harmonic perturbations and the delocalized electron exhibits an unlimited diffusive motion [Yamada and Ikeda, Phys. Rev. E 59, 5214 (1999)]. The appearance of diffusion implies that the system has potential for irreversibility and dissipation. In the present paper, we investigate dissipative property of the dynamically delocalized state, and we show that an irreversible quasistationary energy flow indeed appears in the form of a "heat" flow when we couple the system with another dynamical degree of freedom. In the concrete we numerically investigate dissipative properties of a one-dimensional tight-binding electronic system perturbed by time-dependent harmonic forces, by coupling it with a quantum harmonic oscillator or a quantum anharmonic oscillator. It is demonstrated that if the on-site potential is spatially irregular an irreversible energy transfer from the scattered electron to the test oscillator occurs. Moreover, the test oscillator promptly approaches a thermalized state characterized by a well-defined time-dependent temperature. On the contrary, such a relaxation process cannot be observed at all for periodic potential systems. Our system is one of the minimal quantum systems in which a distinct nonequilibrium statistical behavior is self-induced.

  13. Online Synchrophasor-Based Dynamic State Estimation using Real-Time Digital Simulator

    DEFF Research Database (Denmark)

    Khazraj, Hesam; Adewole, Adeyemi Charles; Udaya, Annakkage

    2018-01-01

    Dynamic state estimation is a very important control center application used in the dynamic monitoring of state variables. This paper presents and validates a time-synchronized phasor measurement unit (PMU)-based for dynamic state estimation by unscented Kalman filter (UKF) method using the real-...... using the RTDS (real-time digital simulator). The dynamic state variables of multi-machine systems are monitored and measured for the study on the transient behavior of power systems.......Dynamic state estimation is a very important control center application used in the dynamic monitoring of state variables. This paper presents and validates a time-synchronized phasor measurement unit (PMU)-based for dynamic state estimation by unscented Kalman filter (UKF) method using the real......-time digital simulator (RTDS). The dynamic state variables of the system are the rotor angle and speed of the generators. The performance of the UKF method is tested with PMU measurements as inputs using the IEEE 14-bus test system. This test system was modeled in the RSCAD software and tested in real time...

  14. Modeling of HVDC in Dynamic State Estimation Using Unscented Kalman Filter Method

    DEFF Research Database (Denmark)

    Khazraj, Hesam; Silva, Filipe Miguel Faria da; Bak, Claus Leth

    2016-01-01

    HVDC transmission is an integral part of various power system networks. This article presents an Unscented Kalman Filter dynamic state estimator algorithm that considers the presence of HVDC links. The AC - DC power flow analysis, which is implemented as power flow solver for Dynamic State...

  15. Description of the turnover of the dynamical moment of inertia of the superdeformed nuclear state

    International Nuclear Information System (INIS)

    Yuxin Liu; Jiangang Song; Hong-zhou Sun; Jia-jun Wang; En-guang Zhao

    1998-01-01

    We propose in this paper an approach to describe the dynamical moment of inertia of superdeformed nuclear states in the spirit of variable moments of inertia. Both the general changing feature and the turnover of dynamical moments of inertia with rotational frequency are well described in our approach. It indicates that the competition between the angular momentum driving effect and the restraining effect plays a crucial role in determining the dynamical moments of inertia of superdeformed nuclear states. (author)

  16. U.S. leans toward denatured thorium cycle

    International Nuclear Information System (INIS)

    Smock, R.

    1977-01-01

    Denatured thorium appears to be the most promising among the nonproliferating alternatives to the plutonium cycle, which the Carter Administration is trying to cancel. Criteria for a better system include uranium utilization comparable to current light water reactors and minimal separation of fissile material into the waste stream. Comparisons with other systems conclude that thorium is preferable because it can lead to an acceptable fast breeder. The thorium cycle can be placed in energy centers for sensitive facilities and can also be introduced into ongoing light water systems. Reprocessing can be handled in the centers, where thorium can be mixed with plutonium for use in reactors within the center, while light water reactors operate on the outside. Any fuel leaving the center would be unsuitable for weapons. Later adaptation to in-center fast breeders will extend energy supplies, although a thorium breeder will be less efficient than a plutonium fast breeder. Denatured thorium is a technical answer to a complex political problem, but those in the nuclear industry see the U.S. goal of a nonproliferating fuel as futile in the light of world politics and breeder efforts in other countries

  17. Thermal denaturation of sunflower globulins in low moisture conditions

    International Nuclear Information System (INIS)

    Rouilly, A.; Orliac, O.; Silvestre, F.; Rigal, L.

    2003-01-01

    DSC analysis in pressure resisting pans of sunflower oil cake makes appear the endothermic peak of sunflower globulins denaturation. Its temperature decreases from 189.5 to 119.9 deg. C while the corresponding enthalpy increases from 2.6 to 3.3 J/g of sample, or from 6.7 to 12.2 J/g of dry protein, when the samples moisture content varies from 0 to 30.0% of the total weight. The plot of the denaturation temperature versus the moisture content is not linear but has a rounded global shape and seems to follow the hydration behavior of the proteins, modeled with the sorption isotherm. As it can be seen on scanning electron microscopy (SEM) micrographs, protein corpuscles 'melt' after such a thermal treatment and large aggregates form by coagulation. Moisture dependence of the 'fusion' temperature of native proteic organization, in low moisture conditions, offers so a new characterization method for the use of vegetable proteins in agro-materials

  18. Thermal denaturation of sunflower globulins in low moisture conditions

    Energy Technology Data Exchange (ETDEWEB)

    Rouilly, A.; Orliac, O.; Silvestre, F.; Rigal, L

    2003-03-05

    DSC analysis in pressure resisting pans of sunflower oil cake makes appear the endothermic peak of sunflower globulins denaturation. Its temperature decreases from 189.5 to 119.9 deg. C while the corresponding enthalpy increases from 2.6 to 3.3 J/g of sample, or from 6.7 to 12.2 J/g of dry protein, when the samples moisture content varies from 0 to 30.0% of the total weight. The plot of the denaturation temperature versus the moisture content is not linear but has a rounded global shape and seems to follow the hydration behavior of the proteins, modeled with the sorption isotherm. As it can be seen on scanning electron microscopy (SEM) micrographs, protein corpuscles 'melt' after such a thermal treatment and large aggregates form by coagulation. Moisture dependence of the 'fusion' temperature of native proteic organization, in low moisture conditions, offers so a new characterization method for the use of vegetable proteins in agro-materials.

  19. Acetic acid denaturing pulsed field capillary electrophoresis for RNA separation.

    Science.gov (United States)

    Li, Zhenqing; Dou, Xiaoming; Ni, Yi; Sumitomo, Keiko; Yamaguchi, Yoshinori

    2010-10-01

    Based on our previous work of in-capillary denaturing polymer electrophoresis, we present a study of RNA molecular separation up to 6.0 kilo nucleotide by pulsed field CE. This is the first systematic investigation of electrophoresis of a larger molecular mass RNA in linear hydroxyethylcellulose (HEC) under pulsed field conditions. The parameters that may influence the separation performance, e.g. gel polymer concentration, modulation depth and pulse frequency, are analyzed in terms of resolution and mobility. For denaturing and separating RNA in the capillary simultaneously, 2 M acetic acid was added into the HEC polymer to serve as separation buffer. Result shows that (i) in pulsed field conditions, RNA separation can be achieved in a wide range of concentration of HEC polymer, and RNA fragments between 0.3 and 0.6 kilo nucleotide are sensitive to the polymer concentration; (ii) under certain pulsed field conditions, RNA fragments move linearly as the modulation depth increases; (iii) 12.5 Hz is the resonance frequency for RNA reorientation time and applied frequency.

  20. Dynamic systems models new methods of parameter and state estimation

    CERN Document Server

    2016-01-01

    This monograph is an exposition of a novel method for solving inverse problems, a method of parameter estimation for time series data collected from simulations of real experiments. These time series might be generated by measuring the dynamics of aircraft in flight, by the function of a hidden Markov model used in bioinformatics or speech recognition or when analyzing the dynamics of asset pricing provided by the nonlinear models of financial mathematics. Dynamic Systems Models demonstrates the use of algorithms based on polynomial approximation which have weaker requirements than already-popular iterative methods. Specifically, they do not require a first approximation of a root vector and they allow non-differentiable elements in the vector functions being approximated. The text covers all the points necessary for the understanding and use of polynomial approximation from the mathematical fundamentals, through algorithm development to the application of the method in, for instance, aeroplane flight dynamic...

  1. Denaturation/Renaturation of Organophosphorus Acid Anhydrolase (OPAA) Using Guanidinium Hydrochloride and Urea

    National Research Council Canada - National Science Library

    Ong, K. K; Sun, Z; Cheng, T. C; Wei, Y; Yuan, J. M; Yin, R

    2004-01-01

    .... Using organophosphorus acid anhydrolase (OPAA) as the model protein, a guanidinium hydrochloride and urea denaturation/renaturation study was conducted and measured both optically and enzymatically...

  2. Denaturation/Renaturation of Organophosphorus Acid Anhydrolase (OPAA) Using Guanidinium Hydrochloride and Urea

    National Research Council Canada - National Science Library

    Ong, K. K; Sun, Z; Cheng, T. C; Wei, Y; Yuan, J. M; Yin, R

    2004-01-01

    ...; thereby indicating conformational changes. Similar results were obtained with circular dichroism as the peak representing the alpha-helix conformation decreased as denaturant concentration was increased...

  3. State of the art of dynamic software updating in Java

    DEFF Research Database (Denmark)

    Gregersen, Allan Raundahl; Rasmussen, Michael; Jørgensen, Bo Nørregaard

    2014-01-01

    The dynamic software updating system JRebel from Zeroturnaround has proven to be an efficient mean to improve developer productivity, as it allows developers to change the code of their applications while developing and testing them. Hence, developers no longer have to go through the tedious cycle......! with JRebel. The successful integration of these two systems will set a new standard for dynamic software updating in Java....

  4. An intramolecular charge transfer state of carbonyl carotenoids: implications for excited state dynamics of apo-carotenals and retinal

    Czech Academy of Sciences Publication Activity Database

    Polívka, Tomáš; Kaligotla, S.; Chábera, P.; Frank, H.A.

    2011-01-01

    Roč. 13, č. 22 (2011), s. 1463-9076 ISSN 1463-9076 Institutional research plan: CEZ:AV0Z50510513 Keywords : carotenoid * retinal * excited-state dynamics * charge-transfer state Subject RIV: BO - Biophysics Impact factor: 3.573, year: 2011

  5. A dynamic state observer for real-time reconstruction of the tokamak plasma profile state and disturbances

    NARCIS (Netherlands)

    Felici, F.; De Baar, M.; Steinbuch, M.

    2014-01-01

    A dynamic observer is presented which can reconstruct the internal state of a tokamak fusion plasma, consisting of the spatial distribution of current and temperature, from measurements. Today, the internal plasma state is usually reconstructed by solving an ill-conditioned inversion problem using a

  6. Emerging of Stochastic Dynamical Equalities and Steady State Thermodynamics from Darwinian Dynamics

    International Nuclear Information System (INIS)

    Ao, P.

    2008-01-01

    The evolutionary dynamics first conceived by Darwin and Wallace, referring to as Darwinian dynamics in the present paper, has been found to be universally valid in biology. The statistical mechanics and thermodynamics, while enormous successful in physics, have been in an awkward situation of wanting a consistent dynamical understanding. Here we present from a formal point of view an exploration of the connection between thermodynamics and Darwinian dynamics and a few related topics. We first show that the stochasticity in Darwinian dynamics implies the existence temperature, hence the canonical distribution of Boltzmann-Gibbs type. In term of relative entropy the Second Law of thermodynamics is dynamically demonstrated without detailed balance condition, and is valid regardless of size of the system. In particular, the dynamical component responsible for breaking detailed balance condition does not contribute to the change of the relative entropy. Two types of stochastic dynamical equalities of current interest are explicitly discussed in the present approach: One is based on Feynman-Kac formula and another is a generalization of Einstein relation. Both are directly accessible to experimental tests. Our demonstration indicates that Darwinian dynamics represents logically a simple and straightforward starting point for statistical mechanics and thermodynamics and is complementary to and consistent with conservative dynamics that dominates the physical sciences. Present exploration suggests the existence of a unified stochastic dynamical framework both near and far from equilibrium

  7. State diagram for adhesion dynamics of deformable capsules under shear flow.

    Science.gov (United States)

    Luo, Zheng Yuan; Bai, Bo Feng

    2016-08-17

    Due to the significance of understanding the underlying mechanisms of cell adhesion in biological processes and cell capture in biomedical applications, we numerically investigate the adhesion dynamics of deformable capsules under shear flow by using a three-dimensional computational fluid dynamic model. This model is based on the coupling of the front tracking-finite element method for elastic mechanics of the capsule membrane and the adhesion kinetics simulation for adhesive interactions between capsules and functionalized surfaces. Using this model, three distinct adhesion dynamic states are predicted, such as detachment, rolling and firm-adhesion. Specifically, the effects of capsule deformability quantified by the capillary number on the transitions of these three dynamic states are investigated by developing an adhesion dynamic state diagram for the first time. At low capillary numbers (e.g. Ca state no longer appears, since capsules exhibit large deviation from the spherical shape.

  8. An Urban Cellular Automata Model for Simulating Dynamic States on a Local Scale

    Directory of Open Access Journals (Sweden)

    Jenni Partanen

    2016-12-01

    Full Text Available In complex systems, flexibility and adaptability to changes are crucial to the systems’ dynamic stability and evolution. Such resilience requires that the system is able to respond to disturbances by self-organizing, which implies a certain level of entropy within the system. Dynamic states (static, cyclical/periodic, complex, and chaotic reflect this generative capacity, and correlate with the level of entropy. For planning complex cities, we need to develop methods to guide such autonomous progress in an optimal manner. A classical apparatus, cellular automaton (CA, provides such a tool. Applications of CA help us to study temporal dynamics in self-organizing urban systems. By exploring the dynamic states of the model’s dynamics resulting from different border conditions it is possible to discover favorable set(s of rules conductive to the self-organizing dynamics and enable the system’s recovery at the time of crises. Level of entropy is a relevant measurement for evaluation of these dynamic states. The 2-D urban cellular automaton model studied here is based on the microeconomic principle that similar urban activities are attracted to each other, especially in certain self-organizing areas, and that the local dynamics of these enclaves affect the dynamics of the urban region by channeling flows of information, goods and people. The results of the modeling experiment indicate that the border conditions have a major impact on the model’s dynamics generating various dynamic states of the system. Most importantly, it seemed that the model could simulate a favorable, complex dynamic state with medium entropy level which may refer to the continuous self-organization of the system. The model provides a tool for exploring and understanding the effects of boundary conditions in the planning process as various scenarios are tested: resulting dynamics of the system can be explored with such “planning rules” prior to decisions, helping to

  9. Investigating the association between social interactions and personality states dynamics.

    Science.gov (United States)

    Gundogdu, Didem; Finnerty, Ailbhe N; Staiano, Jacopo; Teso, Stefano; Passerini, Andrea; Pianesi, Fabio; Lepri, Bruno

    2017-09-01

    The recent personality psychology literature has coined the name of personality states to refer to states having the same behavioural, affective and cognitive content (described by adjectives) as the corresponding trait, but for a shorter duration. The variability in personality states may be the reaction to specific characteristics of situations. The aim of our study is to investigate whether specific situational factors, that is, different configurations of face-to-face interactions, are predictors of variability of personality states in a work environment. The obtained results provide evidence that within-person variability in personality is associated with variation in face-to-face interactions. Interestingly, the effects differ by type and level of the personality states: adaptation effects for Agreeableness and Emotional Stability, whereby the personality states of an individual trigger similar states in other people interacting with them and complementarity effects for Openness to Experience, whereby the personality states of an individual trigger opposite states in other people interacting with them. Overall, these findings encourage further research to characterize face-to-face and social interactions in terms of their relevance to personality states.

  10. Electron dynamics in solid state via time varying wavevectors

    Science.gov (United States)

    Khaneja, Navin

    2018-06-01

    In this paper, we study electron wavepacket dynamics in electric and magnetic fields. We rigorously derive the semiclassical equations of electron dynamics in electric and magnetic fields. We do it both for free electron and electron in a periodic potential. We do this by introducing time varying wavevectors k(t). In the presence of magnetic field, our wavepacket reproduces the classical cyclotron orbits once the origin of the Schröedinger equation is correctly chosen to be center of cyclotron orbit. In the presence of both electric and magnetic fields, our equations for wavepacket dynamics differ from classical Lorentz force equations. We show that in a periodic potential, on application of electric field, the electron wave function adiabatically follows the wavefunction of a time varying Bloch wavevector k(t), with its energies suitably shifted with time. We derive the effective mass equation and discuss conduction in conductors and insulators.

  11. Irreversible denaturation of maltodextrin glucosidase studied by differential scanning calorimetry, circular dichroism, and turbidity measurements.

    Science.gov (United States)

    Goyal, Megha; Chaudhuri, Tapan K; Kuwajima, Kunihiro

    2014-01-01

    Thermal denaturation of Escherichia coli maltodextrin glucosidase was studied by differential scanning calorimetry, circular dichroism (230 nm), and UV-absorption measurements (340 nm), which were respectively used to monitor heat absorption, conformational unfolding, and the production of solution turbidity. The denaturation was irreversible, and the thermal transition recorded at scan rates of 0.5-1.5 K/min was significantly scan-rate dependent, indicating that the thermal denaturation was kinetically controlled. The absence of a protein-concentration effect on the thermal transition indicated that the denaturation was rate-limited by a mono-molecular process. From the analysis of the calorimetric thermograms, a one-step irreversible model well represented the thermal denaturation of the protein. The calorimetrically observed thermal transitions showed excellent coincidence with the turbidity transitions monitored by UV-absorption as well as with the unfolding transitions monitored by circular dichroism. The thermal denaturation of the protein was thus rate-limited by conformational unfolding, which was followed by a rapid irreversible formation of aggregates that produced the solution turbidity. It is thus important to note that the absence of the protein-concentration effect on the irreversible thermal denaturation does not necessarily means the absence of protein aggregation itself. The turbidity measurements together with differential scanning calorimetry in the irreversible thermal denaturation of the protein provided a very effective approach for understanding the mechanisms of the irreversible denaturation. The Arrhenius-equation parameters obtained from analysis of the thermal denaturation were compared with those of other proteins that have been reported to show the one-step irreversible thermal denaturation. Maltodextrin glucosidase had sufficiently high kinetic stability with a half-life of 68 days at a physiological temperature (37°C).

  12. Health and innovation: economic dynamics and Welfare State in Brazil.

    Science.gov (United States)

    Gadelha, Carlos Augusto Grabois; Braga, Patrícia Seixas da Costa

    2016-11-03

    The effective enforcement of the access to healthcare as fundamental right requires an important theoretical and political effort at linking the often contradictory economic and social dimensions of development. This study suggests the need for a systemic view of policies related to the industrial base and innovation in health and the construction of the Brazilian Unified National Health System (SUS). The authors investigate the relations between health, innovation, and development, seeking to show and update the political, economic, and social determinants of the recent Brazilian experience with the Health Economic-Industrial Complex (HEIC). They discuss how the agenda for innovation and domestic industrial production in health gained a central place in the project for construction of the SUS. The article thus seeks to link inherent issues from the agenda for development, production, and innovation to social policy in healthcare, as observed in recent years, and based on this analysis, points to political and conceptual challenges for implementing the SUS, especially as regards strengthening its technological and industrial base. As a byproduct, the article develops an analytical and factual focus on the consolidation of the HEIC in Brazil, both as a dynamic vector of industrial development, generating investment, income, employment, and innovations, and as a decisive element for reducing vulnerability and structural dependence in health. The authors aim to show that strengthening the SUS and orienting it to social needs is an essential part of building a social Welfare State in Brazil. Resumo: A efetivação da saúde como um direito fundamental exige importante esforço, teórico e político, de articulação das dimensões econômicas e sociais, por vezes contraditórias, do desenvolvimento. Este trabalho indica a necessidade de um olhar sistêmico das políticas relacionadas à base produtiva e de inovação em saúde e à construção do Sistema Único de Sa

  13. Universality in exact quantum state population dynamics and control

    International Nuclear Information System (INIS)

    Wu, Lian-Ao; Segal, Dvira; Brumer, Paul; Egusquiza, Inigo L.

    2010-01-01

    We consider an exact population transition, defined as the probability of finding a state at a final time that is exactly equal to the probability of another state at the initial time. We prove that, given a Hamiltonian, there always exists a complete set of orthogonal states that can be employed as time-zero states for which this exact population transition occurs. The result is general: It holds for arbitrary systems, arbitrary pairs of initial and final states, and for any time interval. The proposition is illustrated with several analytic models. In particular, we demonstrate that in some cases, by tuning the control parameters, a complete transition might occur, where a target state, vacant at t=0, is fully populated at time τ.

  14. Uranium production in thorium/denatured uranium fueled PWRs

    International Nuclear Information System (INIS)

    Arthur, W.B.

    1977-01-01

    Uranium-232 buildup in a thorium/denatured uranium fueled pressurized water reactor, PWR(Th), was studied using a modified version of the spectrum-dependent zero dimensional depletion code, LEOPARD. The generic Combustion Engineering System 80 reactor design was selected as the reactor model for the calculations. Reactors fueled with either enriched natural uranium and self-generated recycled uranium or uranium from a thorium breeder and self-generated recycled uranium were considered. For enriched natural uranium, concentrations of 232 U varied from about 135 ppM ( 232 U/U weight basis) in the zeroth generation to about 260 ppM ( 232 U/U weight basis) at the end of the fifth generation. For the case in which thorium breeder fuel (with its relatively high 232 U concentration) was used as reactor makeup fuel, concentrations of 232 U varied from 441 ppM ( 232 U/U weight basis) at discharge from the first generation to about 512 ppM ( 232 U/U weight basis) at the end of the fifth generation. Concentrations in freshly fabricated fuel for this later case were 20 to 35% higher than the discharge concentration. These concentrations are low when compared to those of other thorium fueled reactor types (HTGR and MSBR) because of the relatively high 238 U concentration added to the fuel as a denaturant. Excellent agreement was found between calculated and existing experimental values. Nevertheless, caution is urged in the use of these values because experimental results are very limited, and the relevant nuclear data, especially for 231 Pa and 232 U, are not of high quality

  15. Muonium states and dynamics in phosphorus and sulphur

    International Nuclear Information System (INIS)

    Cox, S.F.J.; Cottrell, S.P.; Hopkins, G.A.; Kay, M.; Pratt, F.L.

    1997-01-01

    The various states formed by positive muons implanted into phosphorus and sulphur have been characterized as a model for interstitial hydrogen, of which little is known in these elements. Repolarization studies reveal muonium-like states in each case, giving estimates of the hyperfine parameters and, for sulphur at least, an indication of the coexistence of a molecular radical state. The longitudinal-field relaxation functions suggest conversion of the paramagnetic states to diamagnetic, i.e. ionization or chemical reaction, in competition with strong spin-lattice relaxation

  16. Excited-State Dynamics of Carotenoids Studied by Femtosecond Transient Absorption Spectroscopy

    International Nuclear Information System (INIS)

    Lee, Ingu; Pang, Yoonsoo; Lee, Sebok

    2014-01-01

    Carotenoids, natural antenna pigments in photosynthesis share a symmetric backbone of conjugated polyenes. Contrary to the symmetric and almost planar geometries of carotenoids, excited state structure and dynamics of carotenoids are exceedingly complex. In this paper, recent infrared and visible transient absorption measurements and excitation dependent dynamics of 8'-apo-β-caroten-8'-al and 7',7'-dicyano-7'-apo-β-carotene will be reviewed. The recent visible transient absorption measurements of 8'-apo-β-caroten-8'-al in polar and nonpolar solvents will also be introduced to emphasize the complex excited-state dynamics and unsolved problems in the S 2 and S 1 excited states

  17. Excited state dynamics of beta-carotene explored with dispersed multi-pulse transient absorption

    NARCIS (Netherlands)

    Larsen, D.S.; Papagiannakis, E.; van Stokkum, I.H.M.; Vengris, M.; Kennis, J.T.M.; van Grondelle, R.

    2003-01-01

    The excited-state dynamics of β-carotene in hexane was studied with dispersed ultrafast transient absorption techniques. A new excited state is produced after blue-edge excitation. Pump-repump-probe and pump-dump-probe measurements identified and characterized this state, termed S‡, which exhibits a

  18. Dynamic state estimation for distribution networks with renewable energy integration

    NARCIS (Netherlands)

    Nguyen, P.H.; Venayagamoorthy, G.K.; Kling, W.L.; Ribeiro, P.F.

    2013-01-01

    The massive integration of variable and unpredictable Renewable Energy Sources (RES) and new types of load consumptions increases the dynamic and uncertain nature of the electricity grid. Emerging interests have focused on improving the monitoring capabilities of network operators so that they can

  19. Consumption Dynamics in Bayelsa State, Nigeria: The Experience ...

    African Journals Online (AJOL)

    Rural dweller in the State should also be discouraged from increasing their consumption arbitrarily so that they can channel these excess consumption funds into savings that will yield returns. To realize this, the State government should partner with the Central Bank Nigeria to persuade commercial banks in the country to ...

  20. The generation of denatured reactor plutonium by different options of the fuel cycle

    Energy Technology Data Exchange (ETDEWEB)

    Broeders, C.H.M.; Kessler, G. [Inst. for Neutron Physics and Reactor Technology, Research Center Karlsruhe (Germany)

    2006-11-15

    Denatured (proliferation resistant) reactor plutonium can be generated in a number of different fuel cycle options. First denatured reactor plutonium can be obtained if, instead of low enriched U-235 PWR fuel, re-enriched U-235/U-236 from reprocessed uranium is used (fuel type A). Also the envisaged existing 2,500 t of reactor plutonium (being generated world wide up to the year 2010), mostly stored in intermediate fuel storage facilities at present, could be converted during a transition phase into denatured reactor plutonium by the options fuel type B and D. Denatured reactor plutonium could have the same safeguards standard as present low enriched (<20% U-235) LWR fuel. It could be incinerated by recycling once or twice in PWRs and subsequently by multi-recycling in FRs (CAPRA type or IFRs). Once denatured, such reactor plutonium could remain denatured during multiple recycling. In a PWR, e.g., denatured reactor plutonium could be destroyed at a rate of about 250 kg/GWey. While denatured reactor plutonium could be recycled and incinerated under relieved IAEA safeguards, neptunium would still have to be monitored by the IAEA in future for all cases in which considerable amounts of neptunium are produced. (orig.)

  1. Heat denaturation of soy glycinin : Influence of pH and ionic strength on molecular structure

    NARCIS (Netherlands)

    Lakemond, C.M.M.; Jongh, de H.H.J.; Hessing, M.; Gruppen, H.; Voragen, A.G.J.

    2000-01-01

    The 7S/11S glycinin equilibrium as found in Lakemond et al. (J. Agric. Food Chem. 2000, 48, xxxx-xxxx) at ambient temperatures influences heat denaturation. It is found that the 7S form of glycinin denatures at a lower temperature than the 11S form, as demonstrated by a combination of calorimetric

  2. 27 CFR 20.148 - Manufacture of articles with completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Manufacture of articles with completely denatured alcohol. 20.148 Section 20.148 Alcohol, Tobacco Products and Firearms ALCOHOL... ALCOHOL AND RUM Sale and Use of Completely Denatured Alcohol § 20.148 Manufacture of articles with...

  3. Dynamic reliability modeling of three-state networks

    OpenAIRE

    Ashrafi, S.; Asadi, M.

    2014-01-01

    This paper is an investigation into the reliability and stochastic properties of three-state networks. We consider a single-step network consisting of n links and we assume that the links are subject to failure. We assume that the network can be in three states, up (K = 2), partial performance (K = 1), and down (K = 0). Using the concept of the two-dimensional signature, we study the residual lifetimes of the networks under different scenarios on the states and the number of...

  4. Changing Gender Norms and Marriage Dynamics in the United States.

    Science.gov (United States)

    Pessin, Léa

    2018-02-01

    Using a regional measure of gender norms from the General Social Surveys together with marital histories from the Panel Study of Income Dynamics, this study explored how gender norms were associated with women's marriage dynamics between 1968 and 2012. Results suggested that a higher prevalence of egalitarian gender norms predicted a decline in marriage formation. This decline was, however, only true for women without a college degree. For college-educated women, the association between gender norms and marriage formation became positive when gender egalitarianism prevailed. The findings also revealed an inverted U-shaped relationship between gender norms and divorce: an initial increase in divorce was observed when gender norms were predominantly traditional. The association, however, reversed as gender norms became egalitarian. No differences by education were found for divorce. The findings partially support the gender revolution framework but also highlight greater barriers to marriage for low-educated women as societies embrace gender equality.

  5. Epidemic dynamics and endemic states in complex networks

    OpenAIRE

    Pastor-Satorras, Romualdo; Vespignani, Alessandro

    2001-01-01

    We study by analytical methods and large scale simulations a dynamical model for the spreading of epidemics in complex networks. In networks with exponentially bounded connectivity we recover the usual epidemic behavior with a threshold defining a critical point below which the infection prevalence is null. On the contrary, on a wide range of scale-free networks we observe the absence of an epidemic threshold and its associated critical behavior. This implies that scale-free networks are pron...

  6. Cation-Induced Stabilization and Denaturation of DNA Origami Nanostructures in Urea and Guanidinium Chloride.

    Science.gov (United States)

    Ramakrishnan, Saminathan; Krainer, Georg; Grundmeier, Guido; Schlierf, Michael; Keller, Adrian

    2017-11-01

    The stability of DNA origami nanostructures under various environmental conditions constitutes an important issue in numerous applications, including drug delivery, molecular sensing, and single-molecule biophysics. Here, the effect of Na + and Mg 2+ concentrations on DNA origami stability is investigated in the presence of urea and guanidinium chloride (GdmCl), two strong denaturants commonly employed in protein folding studies. While increasing concentrations of both cations stabilize the DNA origami nanostructures against urea denaturation, they are found to promote DNA origami denaturation by GdmCl. These inverse behaviors are rationalized by a salting-out of Gdm + to the hydrophobic DNA base stack. The effect of cation-induced DNA origami denaturation by GdmCl deserves consideration in the design of single-molecule studies and may potentially be exploited in future applications such as selective denaturation for purification purposes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Interim assessment of the denatured 233U fuel cycle: feasibility and nonproliferation characteristics

    International Nuclear Information System (INIS)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J.

    1979-12-01

    A fuel cycle that employs 233 U denatured with 238 U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured 233 U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured 233 U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured 233 U fuel and are based on the energy center concept are evaluated

  8. Theoretical approaches to control spin dynamics in solid-state ...

    Indian Academy of Sciences (India)

    We present fundamental theories in the history of NMR, namely, the average Hamiltonian and Floquet theories. We also ..... The results are better illustrated in a double ...... Matter 17 4501. 94. Ernst M 2006 Germany: Solid-State NMR Summer.

  9. Dynamical determination of ohmic states of a cylindrical pinch

    International Nuclear Information System (INIS)

    Schnack, D.D.

    1980-04-01

    The dual problems of generation and sustainment of the reversed axial field are studied. It is shown that, if a cylindrical plasma is initially in an axisymmetric state with a sufficient degree of paramagnetism, field reversal can be attained by mode activity of a single helicity. The initial paramagnetism may be due to the method of pinch formation, as in fast experiments, or to a gradual altering of the pitch profile resulting from a succession of instabilities. Furthermore, if the total current is kept constant and energy loss and resistivity profiles are included in an ad hoc manner, one finds that the final steady state of the helical instability can be maintained for long times against resistive diffusion without the need for further unstable activity. These states, which possess zero order flow and possibly reversed axial field, represent steady equilibria which simultaneously satisfy force balance and Ohm's law, and are termed Ohmic states

  10. DYNAMIC STRAIN MAPPING AND REAL-TIME DAMAGE STATE ESTIMATION UNDER BIAXIAL RANDOM FATIGUE LOADING

    Data.gov (United States)

    National Aeronautics and Space Administration — DYNAMIC STRAIN MAPPING AND REAL-TIME DAMAGE STATE ESTIMATION UNDER BIAXIAL RANDOM FATIGUE LOADING SUBHASISH MOHANTY*, ADITI CHATTOPADHYAY, JOHN N. RAJADAS, AND CLYDE...

  11. Tracking excited-state charge and spin dynamics in iron coordination complexes

    DEFF Research Database (Denmark)

    Zhang, Wenkai; Alonso-Mori, Roberto; Bergmann, Uwe

    2014-01-01

    to spin state, can elucidate the spin crossover dynamics of [Fe(2,2'-bipyridine)(3)](2+) on photoinduced metal-to-ligand charge transfer excitation. We are able to track the charge and spin dynamics, and establish the critical role of intermediate spin states in the crossover mechanism. We anticipate......Crucial to many light-driven processes in transition metal complexes is the absorption and dissipation of energy by 3d electrons(1-4). But a detailed understanding of such non-equilibrium excited-state dynamics and their interplay with structural changes is challenging: a multitude of excited...... states and possible transitions result in phenomena too complex to unravel when faced with the indirect sensitivity of optical spectroscopy to spin dynamics(5) and the flux limitations of ultrafast X-ray sources(6,7). Such a situation exists for archetypal poly-pyridyl iron complexes, such as [Fe(2...

  12. Stochastic linearization of turbulent dynamics of dispersive waves in equilibrium and non-equilibrium state

    International Nuclear Information System (INIS)

    Jiang, Shixiao W; Lu, Haihao; Zhou, Douglas; Cai, David

    2016-01-01

    Characterizing dispersive wave turbulence in the long time dynamics is central to understanding of many natural phenomena, e.g., in atmosphere ocean dynamics, nonlinear optics, and plasma physics. Using the β -Fermi–Pasta–Ulam nonlinear system as a prototypical example, we show that in thermal equilibrium and non-equilibrium steady state the turbulent state even in the strongly nonlinear regime possesses an effective linear stochastic structure in renormalized normal variables. In this framework, we can well characterize the spatiotemporal dynamics, which are dominated by long-wavelength renormalized waves. We further demonstrate that the energy flux is nearly saturated by the long-wavelength renormalized waves in non-equilibrium steady state. The scenario of such effective linear stochastic dynamics can be extended to study turbulent states in other nonlinear wave systems. (paper)

  13. Wigner's dynamical transition state theory in phase space : classical and quantum

    NARCIS (Netherlands)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs

  14. Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

    NARCIS (Netherlands)

    Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

    2007-01-01

    A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

  15. Dynamic Functional Connectivity States Between the Dorsal and Ventral Sensorimotor Networks Revealed by Dynamic Conditional Correlation Analysis of Resting-State Functional Magnetic Resonance Imaging.

    Science.gov (United States)

    Syed, Maleeha F; Lindquist, Martin A; Pillai, Jay J; Agarwal, Shruti; Gujar, Sachin K; Choe, Ann S; Caffo, Brian; Sair, Haris I

    2017-12-01

    Functional connectivity in resting-state functional magnetic resonance imaging (rs-fMRI) has received substantial attention since the initial findings of Biswal et al. Traditional network correlation metrics assume that the functional connectivity in the brain remains stationary over time. However, recent studies have shown that robust temporal fluctuations of functional connectivity among as well as within functional networks exist, challenging this assumption. In this study, these dynamic correlation differences were investigated between the dorsal and ventral sensorimotor networks by applying the dynamic conditional correlation model to rs-fMRI data of 20 healthy subjects. k-Means clustering was used to determine an optimal number of discrete connectivity states (k = 10) of the sensorimotor system across all subjects. Our analysis confirms the existence of differences in dynamic correlation between the dorsal and ventral networks, with highest connectivity found within the ventral motor network.

  16. Detecting brain dynamics during resting state: a tensor based evolutionary clustering approach

    Science.gov (United States)

    Al-sharoa, Esraa; Al-khassaweneh, Mahmood; Aviyente, Selin

    2017-08-01

    Human brain is a complex network with connections across different regions. Understanding the functional connectivity (FC) of the brain is important both during resting state and task; as disruptions in connectivity patterns are indicators of different psychopathological and neurological diseases. In this work, we study the resting state functional connectivity networks (FCNs) of the brain from fMRI BOLD signals. Recent studies have shown that FCNs are dynamic even during resting state and understanding the temporal dynamics of FCNs is important for differentiating between different conditions. Therefore, it is important to develop algorithms to track the dynamic formation and dissociation of FCNs of the brain during resting state. In this paper, we propose a two step tensor based community detection algorithm to identify and track the brain network community structure across time. First, we introduce an information-theoretic function to reduce the dynamic FCN and identify the time points that are similar topologically to combine them into a tensor. These time points will be used to identify the different FC states. Second, a tensor based spectral clustering approach is developed to identify the community structure of the constructed tensors. The proposed algorithm applies Tucker decomposition to the constructed tensors and extract the orthogonal factor matrices along the connectivity mode to determine the common subspace within each FC state. The detected community structure is summarized and described as FC states. The results illustrate the dynamic structure of resting state networks (RSNs), including the default mode network, somatomotor network, subcortical network and visual network.

  17. Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    International Nuclear Information System (INIS)

    Wu, Guorong; Neville, Simon P.; Schalk, Oliver; Sekikawa, Taro; Ashfold, Michael N. R.; Worth, Graham A.; Stolow, Albert

    2016-01-01

    The dynamics of N-methylpyrrole following excitation at wavelengths in the range 241.5-217.0 nm were studied using a combination of time-resolved photoelectron spectroscopy (TRPES), ab initio quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree method, as well as high-level photoionization cross section calculations. Excitation at 241.5 and 236.2 nm results in population of the A 2 (πσ ∗ ) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B 1 (π3p y ) Rydberg state, followed by prompt internal conversion to the A 2 (πσ ∗ ) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A 2 (πσ ∗ ) state was found to vary with excitation wavelength, decreasing by one order of magnitude upon tuning from 241.5 nm to 236.2 nm and by more than three orders of magnitude when excited at 217.0 nm. The order of magnitude difference in lifetimes measured at the longer excitation wavelengths is attributed to vibrational excitation in the A 2 (πσ ∗ ) state, facilitating wavepacket motion around the potential barrier in the N–CH 3 dissociation coordinate

  18. Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Guorong [National Research Council Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China); Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Neville, Simon P. [Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5 (Canada); Schalk, Oliver [National Research Council Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); Department of Physics, AlbaNova University Center, Stockholm University, Roslagstullsbacken 21, 106 91 Stockholm (Sweden); Sekikawa, Taro [Department of Applied Physics, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Ashfold, Michael N. R. [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Worth, Graham A. [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Stolow, Albert, E-mail: astolow@uottawa.ca [National Research Council Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5 (Canada); Department of Physics, University of Ottawa, 150 Louis Pasteur, Ottawa, Ontario K1N 6N5 (Canada)

    2016-01-07

    The dynamics of N-methylpyrrole following excitation at wavelengths in the range 241.5-217.0 nm were studied using a combination of time-resolved photoelectron spectroscopy (TRPES), ab initio quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree method, as well as high-level photoionization cross section calculations. Excitation at 241.5 and 236.2 nm results in population of the A{sub 2}(πσ{sup ∗}) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B{sub 1}(π3p{sub y}) Rydberg state, followed by prompt internal conversion to the A{sub 2}(πσ{sup ∗}) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A{sub 2}(πσ{sup ∗}) state was found to vary with excitation wavelength, decreasing by one order of magnitude upon tuning from 241.5 nm to 236.2 nm and by more than three orders of magnitude when excited at 217.0 nm. The order of magnitude difference in lifetimes measured at the longer excitation wavelengths is attributed to vibrational excitation in the A{sub 2}(πσ{sup ∗}) state, facilitating wavepacket motion around the potential barrier in the N–CH{sub 3} dissociation coordinate.

  19. Epidemic dynamics and endemic states in complex networks

    Science.gov (United States)

    Pastor-Satorras, Romualdo; Vespignani, Alessandro

    2001-06-01

    We study by analytical methods and large scale simulations a dynamical model for the spreading of epidemics in complex networks. In networks with exponentially bounded connectivity we recover the usual epidemic behavior with a threshold defining a critical point below that the infection prevalence is null. On the contrary, on a wide range of scale-free networks we observe the absence of an epidemic threshold and its associated critical behavior. This implies that scale-free networks are prone to the spreading and the persistence of infections whatever spreading rate the epidemic agents might possess. These results can help understanding computer virus epidemics and other spreading phenomena on communication and social networks.

  20. Epidemic dynamics and endemic states in complex networks

    International Nuclear Information System (INIS)

    Pastor-Satorras, Romualdo; Vespignani, Alessandro

    2001-01-01

    We study by analytical methods and large scale simulations a dynamical model for the spreading of epidemics in complex networks. In networks with exponentially bounded connectivity we recover the usual epidemic behavior with a threshold defining a critical point below that the infection prevalence is null. On the contrary, on a wide range of scale-free networks we observe the absence of an epidemic threshold and its associated critical behavior. This implies that scale-free networks are prone to the spreading and the persistence of infections whatever spreading rate the epidemic agents might possess. These results can help understanding computer virus epidemics and other spreading phenomena on communication and social networks

  1. Noninvasive Monitoring of Soil Static Characteristics and Dynamic States

    DEFF Research Database (Denmark)

    Cassiani, Giorgio; Ursino, Nadia; Deiana, Rita

    2012-01-01

    of possible climatic changes. We used long-term electromagnetic induction (EMI) time lapse monitoring and short-term irrigation experiments monitored using electrical resistivity tomography (ERT) and EMI, supported by time domain reflectometry (TDR) soil moisture measurements. Mapping of natural ?-ray...... emission, texture analysis, and laboratory calibration of an electrical constitutive relationship on soil samples complete the dataset. We observe that the growth of vegetation, with the associated below-ground allocation of biomass, has a significant impact on the soil moisture dynamics. It is well known...

  2. Dynamics of the Dicke model and superradiant state

    International Nuclear Information System (INIS)

    Bogolubov, N.N. Jr.; Kurbatov, A.M.; Kazaryan, A.R.; Neskoromnyi, V.N.

    1983-12-01

    A system of two-level atoms interacting with a photon field in the ''rotating wave'' approximation is investigated. For the Green's function of such a system an exact equation in which the variables of the photon field are eliminated is obtained. The self-consistent field approximation and the small value of the coupling constant are used to obtain a closed system of equations. The non-equilibrium superradiant conditions are derived. The influence of the initial conditions on the system's dynamics is studied. It is shown that if the temperature of photon heat bath is not equal to zero, the only way to superradiance is spatially inhomogeneous initial conditions. (author)

  3. Dynamics of the vortex state in high temperature superconductors

    International Nuclear Information System (INIS)

    Kapitulnik, A.

    1991-01-01

    The large thermal energy available, the strong anisotropy, and short coherence lengths of high temperature superconductors give rise to new phenomena in the mixed state. The author discusses transport and thermodynamic measurements of high-Tc materials and of model systems. In particular, he uses experiments on two dimensional films to compare and isolate two dimensional effects in the cuprates. By using multilayer systems with similar parameters, he identifies decoupling of the superconducting planes in magnetic fields at temperatures much above the irreversibility line. He shows that if the irreversibility line is to be considered a melting transition line, it implies melting of the solid state into a liquid of three dimensional flux lines. He further uses Monte Carlo simulations to study the structure of the vortex state as well as melting

  4. Molecular states of HeH+. Energies and dynamical couplings

    International Nuclear Information System (INIS)

    Macias, A.; Riera, A.; Yanez, M.

    1983-01-01

    We complete the molecular results reported in a previous paper by presenting additional energies (for /sup 1,3/μ states) and radial couplings (between 'μ states) of the HeH + system. These results are needed to treat elastic and inelastic charge-exchange processes when full account is taken of momentum-transfer problems. We also present a formalism to calculate radial couplings between wave functions computed with the use of different variational methods and basis sets. The detailed form of the radial couplings is discussed and related to the Barat-Lichten correlation diagram. The effect of using finite basis sets in calculatig degenerate molecular energies is also discussed

  5. Stability properties of nonlinear dynamical systems and evolutionary stable states

    Energy Technology Data Exchange (ETDEWEB)

    Gleria, Iram, E-mail: iram@fis.ufal.br [Instituto de Física, Universidade Federal de Alagoas, 57072-970 Maceió-AL (Brazil); Brenig, Leon [Faculté des Sciences, Université Libre de Bruxelles, 1050 Brussels (Belgium); Rocha Filho, Tarcísio M.; Figueiredo, Annibal [Instituto de Física and International Center for Condensed Matter Physics, Universidade de Brasília, 70919-970 Brasília-DF (Brazil)

    2017-03-18

    Highlights: • We address the problem of equilibrium stability in a general class of non-linear systems. • We link Evolutionary Stable States (ESS) to stable fixed points of square quasi-polynomial (QP) systems. • We show that an interior ES point may be related to stable interior fixed points of QP systems. - Abstract: In this paper we address the problem of stability in a general class of non-linear systems. We establish a link between the concepts of asymptotic stable interior fixed points of square Quasi-Polynomial systems and evolutionary stable states, a property of some payoff matrices arising from evolutionary games.

  6. Dynamic Filtering Improves Attentional State Prediction with fNIRS

    Science.gov (United States)

    Harrivel, Angela R.; Weissman, Daniel H.; Noll, Douglas C.; Huppert, Theodore; Peltier, Scott J.

    2016-01-01

    Brain activity can predict a person's level of engagement in an attentional task. However, estimates of brain activity are often confounded by measurement artifacts and systemic physiological noise. The optimal method for filtering this noise - thereby increasing such state prediction accuracy - remains unclear. To investigate this, we asked study participants to perform an attentional task while we monitored their brain activity with functional near infrared spectroscopy (fNIRS). We observed higher state prediction accuracy when noise in the fNIRS hemoglobin [Hb] signals was filtered with a non-stationary (adaptive) model as compared to static regression (84% +/- 6% versus 72% +/- 15%).

  7. Is a malleable protein necessarily highly dynamic?

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Poulsen, Flemming Martin; Teilum, Kaare

    2012-01-01

    core of NCBD in the ligand-free state and in a well-folded complex with the ligand activator for thyroid hormone and retinoid receptors using multiple NMR methods including methyl chemical shifts, coupling constants, and methyl order parameters. From all NMR measures, the aliphatic side chains...... in the hydrophobic core are slightly more dynamic in the free protein than in the complex, but have mobility comparable to the hydrophobic cores of average folded proteins. Urea titration monitored by NMR reveals that all parts of the protein, including the side-chain packing in the hydrophobic core, denatures...

  8. State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

    Science.gov (United States)

    Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H

    2013-10-07

    The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

  9. Evolution of tripartite entangled states in a decohering environment and their experimental protection using dynamical decoupling

    Science.gov (United States)

    Singh, Harpreet; Arvind, Dorai, Kavita

    2018-02-01

    We embarked upon the task of experimental protection of different classes of tripartite entangled states, namely, the maximally entangled Greenberger-Horne-Zeilinger (GHZ) and W states and the tripartite entangled state called the W W ¯ state, using dynamical decoupling. The states were created on a three-qubit NMR quantum information processor and allowed to evolve in the naturally noisy NMR environment. Tripartite entanglement was monitored at each time instant during state evolution, using negativity as an entanglement measure. It was found that the W state is most robust while the GHZ-type states are most fragile against the natural decoherence present in the NMR system. The W W ¯ state, which is in the GHZ class yet stores entanglement in a manner akin to the W state, surprisingly turned out to be more robust than the GHZ state. The experimental data were best modeled by considering the main noise channel to be an uncorrelated phase damping channel acting independently on each qubit, along with a generalized amplitude damping channel. Using dynamical decoupling, we were able to achieve a significant protection of entanglement for GHZ states. There was a marginal improvement in the state fidelity for the W state (which is already robust against natural system decoherence), while the W W ¯ state showed a significant improvement in fidelity and protection against decoherence.

  10. K-nuclear bound states in a dynamical model

    Czech Academy of Sciences Publication Activity Database

    Mareš, Jiří; Friedman, E.; Gal, A.

    2006-01-01

    Roč. 770, 1/2 (2006), s. 84-105 ISSN 0375-9474 Institutional research plan: CEZ:AV0Z10480505 Keywords : kaonic atoms * K-nuclear bound states * K-nucleus interaction Subject RIV: BE - Theoretical Physics Impact factor: 2.155, year: 2006

  11. State-resolved Thermal/Hyperthermal Dynamics of Atmospheric Species

    Science.gov (United States)

    2015-06-23

    M. Zolot, W. W. Harper , B. G. Perkins, P. J. Dagdigian, and D. J. Nesbitt, J. Chem. Phys. 125 (2) (2006). 4 B. G. Perkins and D. J. Nesbitt, Proc...Quantum Dots to Biomolecules,” Department of Chemistry and Biochemistry , Florida State University, Tallahassee, FL, March 18, 2011. DISTRIBUTION A

  12. Gain dynamics of quantum dot devices for dual-state operation

    Energy Technology Data Exchange (ETDEWEB)

    Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Kolarczik, M.; Owschimikow, N.; Woggon, U. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)

    2014-06-30

    Ground state gain dynamics of In(Ga)As-quantum dot excited state lasers are investigated via single-color ultrafast pump-probe spectroscopy below and above lasing threshold. Two-color pump-probe experiments are used to localize lasing and non-lasing quantum dots within the inhomogeneously broadened ground state. Single-color results yield similar gain recovery rates of the ground state for lasing and non-lasing quantum dots decreasing from 6 ps to 2 ps with increasing injection current. We find that ground state gain dynamics are influenced solely by the injection current and unaffected by laser operation of the excited state. This independence is promising for dual-state operation schemes in quantum dot based optoelectronic devices.

  13. Dynamic Neural State Identification in Deep Brain Local Field Potentials of Neuropathic Pain.

    Science.gov (United States)

    Luo, Huichun; Huang, Yongzhi; Du, Xueying; Zhang, Yunpeng; Green, Alexander L; Aziz, Tipu Z; Wang, Shouyan

    2018-01-01

    In neuropathic pain, the neurophysiological and neuropathological function of the ventro-posterolateral nucleus of the thalamus (VPL) and the periventricular gray/periaqueductal gray area (PVAG) involves multiple frequency oscillations. Moreover, oscillations related to pain perception and modulation change dynamically over time. Fluctuations in these neural oscillations reflect the dynamic neural states of the nucleus. In this study, an approach to classifying the synchronization level was developed to dynamically identify the neural states. An oscillation extraction model based on windowed wavelet packet transform was designed to characterize the activity level of oscillations. The wavelet packet coefficients sparsely represented the activity level of theta and alpha oscillations in local field potentials (LFPs). Then, a state discrimination model was designed to calculate an adaptive threshold to determine the activity level of oscillations. Finally, the neural state was represented by the activity levels of both theta and alpha oscillations. The relationship between neural states and pain relief was further evaluated. The performance of the state identification approach achieved sensitivity and specificity beyond 80% in simulation signals. Neural states of the PVAG and VPL were dynamically identified from LFPs of neuropathic pain patients. The occurrence of neural states based on theta and alpha oscillations were correlated to the degree of pain relief by deep brain stimulation. In the PVAG LFPs, the occurrence of the state with high activity levels of theta oscillations independent of alpha and the state with low-level alpha and high-level theta oscillations were significantly correlated with pain relief by deep brain stimulation. This study provides a reliable approach to identifying the dynamic neural states in LFPs with a low signal-to-noise ratio by using sparse representation based on wavelet packet transform. Furthermore, it may advance closed-loop deep

  14. Emotion expression of an affective state space; a humanoid robot displaying a dynamic emotional state during a soccer game

    NARCIS (Netherlands)

    van der Mey, A.; Smit, F; Droog, K.J.; Visser, A.

    2010-01-01

    Following a soccer game is an example where clear emotions are displayed. This example is worked out for a humanoid robot which can express emotions with body language. The emotions expressed by the robot are not just stimuli-response, but are based on an affective state which shows dynamic behavior

  15. Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence

    International Nuclear Information System (INIS)

    Ghosh, T.K.; Das, A.K.; Castro, M.; Canuto, S.; Mukherjee, P.K.

    1993-01-01

    Dynamic dipole polarizabilities α d (ω) have been calculated within and beyond the normal-dispersion region for the isoelectronic members of argon up to Mn 7+ using time-dependent coupled Hartree-Fock theory. Excitation energies, oscillator strengths, and quantum-defect values have been estimated for the dipole-allowed transitions 3p 6 1 Se→3p 5 ( 2 P)ns 1 Po (n=4,...,7) and 3p 6 1 Se→3p 5 ( 2 P)nd 1 Po (n=3,...,7). Analytic representations of the singly excited Rydberg orbitals have been obtained. The results compare favorably with the existing theoretical and experimental data. The oscillator strengths show an interesting trend of variation along the isoelectronic sequence

  16. Dynamic state estimation techniques for large-scale electric power systems

    International Nuclear Information System (INIS)

    Rousseaux, P.; Pavella, M.

    1991-01-01

    This paper presents the use of dynamic type state estimators for energy management in electric power systems. Various dynamic type estimators have been developed, but have never been implemented. This is primarily because of dimensionality problems posed by the conjunction of an extended Kalman filter with a large scale power system. This paper precisely focuses on how to circumvent the high dimensionality, especially prohibitive in the filtering step, by using a decomposition-aggregation hierarchical scheme; to appropriately model the power system dynamics, the authors introduce new state variables in the prediction step and rely on a load forecasting method. The combination of these two techniques succeeds in solving the overall dynamic state estimation problem not only in a tractable and realistic way, but also in compliance with real-time computational requirements. Further improvements are also suggested, bound to the specifics of the high voltage electric transmission systems

  17. Effect of atomic-state coherence and spontaneous emission on three-level dynamics

    International Nuclear Information System (INIS)

    Cardimona, D.A.

    1990-01-01

    For a three-level atom in the ssV configuration (i.e., having two excited states each dipole-coupled to a common ground state), we have found a particular linear combination of bare-atom states in which Rabi oscillations and their associated collapses and revivals do not occur. Moving to a dressed-state picture, we discover that this particular linear combination state is just that dressed state which is decoupled from all the field modes. It is a dressed state for which the transition dipole moments with the other dressed states are zero. The existence of this decoupled dressed state depends on the tuning of the dressing laser field, which in turn depends on the bare-atom excited-state dipole moments and energy-level separation. When we include spontaneous emission, the population decays from the other dressed states into this decoupled state and remains coherently trapped there, producing a system that experiences no dynamical behavior. This is exact for δ-function photon statistics (i.e., if there is no intensity uncertainty). The trapping becomes less perfect as the photon statistics are allowed to have a greater bandwidth. Also, if the applied field is tuned incorrectly, the spontaneous realignment of the atomic state amplitudes does not result in a totally decoupled dressed state, and the dynamics proceed normally

  18. Excited state dynamics & optical control of molecular motors

    Science.gov (United States)

    Wiley, Ted; Sension, Roseanne

    2014-03-01

    Chiral overcrowded alkenes are likely candidates for light driven rotary molecular motors. At their core, these molecular motors are based on the chromophore stilbene, undergoing ultrafast cis/trans photoisomerization about their central double bond. Unlike stilbene, the photochemistry of molecular motors proceeds in one direction only. This unidirectional rotation is a result of helicity in the molecule induced by steric hindrance. However, the steric hindrance which ensures unidirectional excited state rotation, has the unfortunate consequence of producing large ground state barriers which dramatically decrease the overall rate of rotation. These molecular scale ultrafast motors have only recently been studied by ultrafast spectroscopy. Our lab has studied the photochemistry and photophysics of a ``first generation'' molecular motor with UV-visible transient absorption spectroscopy. We hope to use optical pulse shaping to enhance the efficiency and turnover rate of these molecular motors.

  19. Development of Unavailability Estimation Method Considering Various Operating States of Dynamic Systems

    International Nuclear Information System (INIS)

    Shin, Seung Ki; Kang, Hyun Gook; Seong, Poong Hyun

    2011-01-01

    A dynamic system can be defined as a system which has a state at any given time which can be represented by a point in an appropriate state space. In order to analyze the dynamic systems, various failure mechanisms with time requirements such as the failure orders of sub-components and the changes of system states with time need to be modeled and quantitatively estimated. Since the conventional static fault tree analysis has imitations when applied to the dynamic systems, two types of dynamic fault tree methods have been developed. Dugan et al. proposed four dynamic gates to handle failure mechanisms composed of sequence-dependent events and Cepin and Mavko proposed the use of house events to handle failure mechanisms of dynamic systems which have various operating states with time. However, modeling a fault tree from a complex system is a cumbersome task even for the experts who is familiar to it, and demands a great amount of attention and caution to avoid errors. In order to model complex systems more conveniently from system block diagrams compared to the fault tree, a reliability graph with general gates (RGGG) was developed by introduction of general gates to a conventional reliability graph. The RGGG is an easy-to-modeling method as powerful as fault tree. It was also improved to analyze the dynamic failure mechanisms composed of sequence-dependent events with the addition of dynamic nodes. In this paper, unavailability assessment method for dynamic systems which have various operating states is proposed using the RGGG method. To achieve this, a novel concept of reliability matrix for the RGGG is introduced and Bayesian Networks are used for the quantification

  20. Complex projection of unitary dynamics of quaternionic pure states

    International Nuclear Information System (INIS)

    Asorey, M.; Scolarici, G.; Solombrino, L.

    2007-01-01

    Quaternionic quantum mechanics has been revealed to be a very useful framework to describe quantum phenomena. In the case of two qubit compound systems we show that the complex projection of quaternionic pure states and quaternionic unitary maps permits the description of interesting phenomena such as decoherence and optimal entanglement generation. The approach, however, presents severe limitations for the case of multipartite or higher dimensional bipartite quantum systems as we point out

  1. Fluid dynamics of giant resonances on high spin states

    International Nuclear Information System (INIS)

    Di Nardo, M.; Di Toro, M.; Giansiracusa, G.; Lombardo, U.; Russo, G.

    1983-01-01

    We describe giant resonances built on high spin states along the yrast line as scaling solutions of a linearized Vlasov equation in a rotating frame obtained from a TDHF theory in phase space. For oblate cranked solutions we get a shift and a splitting of the isoscalar giant resonances in terms of the angular velocity. Results are shown for 40 Ca and 168 Er. The relative CM strengths are also calculated. (orig.)

  2. Renaturation of the androgen receptor after denaturation in SDS

    International Nuclear Information System (INIS)

    Johnson, M.P.; Young, C.Y.F.; Rowley, D.R.; Tindall, D.J.

    1986-01-01

    Renaturation of the steroid binding activity of receptor proteins is a potentially useful tool for their purification and analysis. Cytosol was prepared from rat Dunning prostate tumor in buffer containing molybdate and then denatured by addition of SDS buffer and heating. Aliquots were precipitated in cold acetone and the resulting pellets were washed and solubilized with a small volume of solution containing a chaotropic agent such as 6M guanidine, 8M urea, or 5M sodium iodide. After a 20-minute incubation, samples were diluted 20-fold with buffer containing 4nM [ 3 H]dihydrotestosterone with or without excess unlabeled dihydrotestosterone. Diluted samples were incubated at 0 0 C for varying periods of time prior to assay of bound radioactivity using hydroxylapatite. A time-course of renaturation after exposure to guanidine showed a steady increase of specific binding activity during the first 7 hrs post-dilution that remained stable up to 22 hrs. Experiments with guanidine consistently demonstrated that 25-50% of binding activity was recoverable. Preliminary results using urea or sodium iodide were similar. Efforts to optimize recovery and to characterize the renatured androgen receptor are in progress

  3. Thermally responsive silicon nanowire arrays for native/denatured-protein separation

    International Nuclear Information System (INIS)

    Wang Hongwei; Wang Yanwei; Yuan Lin; Wang Lei; Yang Weikang; Wu Zhaoqiang; Li Dan; Chen Hong

    2013-01-01

    We present our findings of the selective adsorption of native and denatured proteins onto thermally responsive, native-protein resistant poly(N-isopropylacrylamide) (PNIPAAm) decorated silicon nanowire arrays (SiNWAs). The PNIPAAm–SiNWAs surface, which shows very low levels of native-protein adsorption, favors the adsorption of denatured proteins. The amount of denatured-protein adsorption is higher at temperatures above the lower critical solution temperature (LCST) of PNIPAAm. Temperature cycling surrounding the LCST, which ensures against thermal denaturation of native proteins, further increases the amount of denatured-protein adsorption. Moreover, the PNIPAAm–SiNWAs surface is able to selectively adsorb denatured protein even from mixtures of different protein species; meanwhile, the amount of native proteins in solution is kept nearly at its original level. It is believed that these results will not only enrich current understanding of protein interactions with PNIPAAm-modified SiNWAs surfaces, but may also stimulate applications of PNIPAAm–SiNWAs surfaces for native/denatured protein separation. (paper)

  4. An Approach for State Observation in Dynamical Systems Based on the Twisting Algorithm

    DEFF Research Database (Denmark)

    Schmidt, Lasse; Andersen, Torben Ole; Pedersen, Henrik C.

    2013-01-01

    This paper discusses a novel approach for state estimation in dynamical systems, with the special focus on hydraulic valve-cylinder drives. The proposed observer structure is based on the framework of the so-called twisting algorithm. This algorithm utilizes the sign of the state being the target...

  5. Dynamic state estimation and prediction for real-time control and operation

    NARCIS (Netherlands)

    Nguyen, P.H.; Venayagamoorthy, G.K.; Kling, W.L.; Ribeiro, P.F.

    2013-01-01

    Real-time control and operation are crucial to deal with increasing complexity of modern power systems. To effectively enable those functions, it is required a Dynamic State Estimation (DSE) function to provide accurate network state variables at the right moment and predict their trends ahead. This

  6. Ultrafast non-adiabatic dynamics of methyl substituted ethylenes: The π3s Rydberg state

    Science.gov (United States)

    Wu, Guorong; Boguslavskiy, Andrey E.; Schalk, Oliver; Schuurman, Michael S.; Stolow, Albert

    2011-10-01

    Excited state unimolecular reactions of some polyenes exhibit localization of their dynamics at a single ethylenic double bond. Here we present studies of the fundamental photophysical processes in the ethylene unit itself. Combined femtosecond time-resolved photoelectron spectroscopy (TRPES) and ab initio quantum chemical calculations was applied to the study of excited state dynamics in cis-butene, trans-butene, trimethylethylene, and tetramethylethylene, following initial excitation to their respective π3s Rydberg states. The wavelength dependence of the π3s Rydberg state dynamics of tetramethylethylene was investigated in more detail. The π3s Rydberg to ππ* valence state decay rate varies greatly with substituent: the 1,2-di- and tri-methyl substituted ethylenes (cis-butene, trans-butene, and trimethylethylene) show an ultrafast decay (˜20 fs), whereas the fully methylated tetramethylethylene shows a decay rate of 2 to 4 orders of magnitude slower. These observations are rationalized in terms of topographical trends in the relevant potential energy surfaces, as found from ab initio calculations: (1) the barrier between the π3s state and the ππ* state increases with increasing methylation, and (2) the π3s/ππ* minimum energy conical intersection displaces monotonically away from the π3s Franck-Condon region with increasing methylation. The use of systematic methylation in combination with TRPES and ab initio computation is emerging as an important tool in discerning the excited state dynamics of unsaturated hydrocarbons.

  7. On the definition of equilibrium and non-equilibrium states in dynamical systems

    OpenAIRE

    Akimoto, Takuma

    2008-01-01

    We propose a definition of equilibrium and non-equilibrium states in dynamical systems on the basis of the time average. We show numerically that there exists a non-equilibrium non-stationary state in the coupled modified Bernoulli map lattice.

  8. State Manipulation and Asymptotic Inefficiency in a Dynamic Model of Monetary Policy

    DEFF Research Database (Denmark)

    Jensen, Henrik; Lockwood, Ben

    2000-01-01

    . In a dynamic version of a well-known monetary policy game we show that such asymptotic efficiency may not be possible, as the presence of a state variable introduces the possibility of state manipulation. Moreover, the lowest inflation rate in Nash threats equilibrium may be increasing as players become more...

  9. 27 CFR 19.41 - Claims on spirits, denatured spirits, articles, or wines lost or destroyed in bond.

    Science.gov (United States)

    2010-04-01

    ..., denatured spirits, articles, or wines lost or destroyed in bond. 19.41 Section 19.41 Alcohol, Tobacco... DISTILLED SPIRITS PLANTS Taxes Claims § 19.41 Claims on spirits, denatured spirits, articles, or wines lost..., relating to the destruction or loss of spirits, denatured spirits, articles, or wines in bond, shall be...

  10. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  11. State-to-state dynamics of the H*(n) + HD → D*(n′) + H2 reactive scattering

    International Nuclear Information System (INIS)

    Yu, Shengrui; Su, Shu; Dai, Dongxu; Yuan, Kaijun; Yang, Xueming

    2014-01-01

    The state-to-state dynamics of the H * (n) + HD → D * (n ′ ) + H 2 reactive scattering at the collision energy of 0.5 eV have been carried out for the first time by using H-atom Rydberg tagging time-of-flight technique. Experimental results show that the angular distribution of the total H 2 products presents clearly forward-backward asymmetric, which considerably differs from that of the corresponding H + + HD → D + + H 2 reaction predicted by previously theoretical calculations. Such disagreement between these two processes suggests that the Fermi independent-collider model is also not valid in describing the dynamics of isotopic variants of the H * + H 2 reaction. The rotational state distribution of the H 2 products demonstrates a saw-toothed distribution with odd-j ′ > even-j ′ . This interesting observation is strongly influenced by nuclear spin statistics

  12. Effect of carrier dynamics and temperature on two-state lasing in semiconductor quantum dot lasers

    Energy Technology Data Exchange (ETDEWEB)

    Korenev, V. V., E-mail: korenev@spbau.ru; Savelyev, A. V.; Zhukov, A. E.; Omelchenko, A. V.; Maximov, M. V. [Saint Petersburg Academic University-Nanotechnology Research and Education Center (Russian Federation)

    2013-10-15

    It is analytically shown that the both the charge carrier dynamics in quantum dots and their capture into the quantum dots from the matrix material have a significant effect on two-state lasing phenomenon in quantum dot lasers. In particular, the consideration of desynchronization in electron and hole capture into quantum dots allows one to describe the quenching of ground-state lasing observed at high injection currents both qualitatevely and quantitatively. At the same time, an analysis of the charge carrier dynamics in a single quantum dot allowed us to describe the temperature dependences of the emission power via the ground- and excited-state optical transitions of quantum dots.

  13. Effect of carrier dynamics and temperature on two-state lasing in semiconductor quantum dot lasers

    International Nuclear Information System (INIS)

    Korenev, V. V.; Savelyev, A. V.; Zhukov, A. E.; Omelchenko, A. V.; Maximov, M. V.

    2013-01-01

    It is analytically shown that the both the charge carrier dynamics in quantum dots and their capture into the quantum dots from the matrix material have a significant effect on two-state lasing phenomenon in quantum dot lasers. In particular, the consideration of desynchronization in electron and hole capture into quantum dots allows one to describe the quenching of ground-state lasing observed at high injection currents both qualitatevely and quantitatively. At the same time, an analysis of the charge carrier dynamics in a single quantum dot allowed us to describe the temperature dependences of the emission power via the ground- and excited-state optical transitions of quantum dots

  14. Hot Water after the Cold War – Water Policy Dynamics in (Semi-Authoritarian States

    Directory of Open Access Journals (Sweden)

    Peter P. Mollinga

    2010-10-01

    Full Text Available This introductory article of the special section introduces the central question that the section addresses: do water policy dynamics in (semi-authoritarian states have specific features as compared to other state forms? The article situates the question in the post-Cold War global water governance dynamics, argues that the state is a useful and required entry point for water policy analysis, explores the meaning of (semi-authoritarian as a category, and finally introduces the three papers, which are on China, South Africa and Vietnam.

  15. Protein-protein docking with dynamic residue protonation states.

    Directory of Open Access Journals (Sweden)

    Krishna Praneeth Kilambi

    2014-12-01

    Full Text Available Protein-protein interactions depend on a host of environmental factors. Local pH conditions influence the interactions through the protonation states of the ionizable residues that can change upon binding. In this work, we present a pH-sensitive docking approach, pHDock, that can sample side-chain protonation states of five ionizable residues (Asp, Glu, His, Tyr, Lys on-the-fly during the docking simulation. pHDock produces successful local docking funnels in approximately half (79/161 the protein complexes, including 19 cases where standard RosettaDock fails. pHDock also performs better than the two control cases comprising docking at pH 7.0 or using fixed, predetermined protonation states. On average, the top-ranked pHDock structures have lower interface RMSDs and recover more native interface residue-residue contacts and hydrogen bonds compared to RosettaDock. Addition of backbone flexibility using a computationally-generated conformational ensemble further improves native contact and hydrogen bond recovery in the top-ranked structures. Although pHDock is designed to improve docking, it also successfully predicts a large pH-dependent binding affinity change in the Fc-FcRn complex, suggesting that it can be exploited to improve affinity predictions. The approaches in the study contribute to the goal of structural simulations of whole-cell protein-protein interactions including all the environmental factors, and they can be further expanded for pH-sensitive protein design.

  16. Simple model for the dynamics towards metastable states

    International Nuclear Information System (INIS)

    Meijer, P.H.E.; Keskin, M.; Bodegom, E.

    1986-01-01

    Circumstances under which a quenched system will freeze in a metastable state are studied in simple systems with long-range order. The model used is the time-dependent pair approximation, based on the most probable path (MPP) method. The time dependence of the solution is shown by means of flow diagrams. The fixed points and other features of the differential equations in time are independent of the choice of the rate constants. It is explained qualitatively how the system behaves under varying descending temperatures: the role of the initial conditions, the dependence on the quenching rate, and the response to precooling

  17. Status of computational fluid dynamics in the United States

    International Nuclear Information System (INIS)

    Kutler, P.; Steger, J.L.; Bailey, F.R.

    1987-01-01

    CFD-related progress in U.S. aerospace industries and research institutions is evaluated with respect to methods employed, their applications, and the computer technologies employed in their implementation. Goals for subsonic CFD are primarily aimed at greater fuel efficiency; those of supersonic CFD involve the achievement of high sustained cruise efficiency. Transatmospheric/hypersonic vehicles are noted to have recently become important concerns for CFD efforts. Attention is given to aspects of discretization, Euler and Navier-Stokes general purpose codes, zonal equation methods, internal and external flows, and the impact of supercomputers and their networks in advancing the state-of-the-art. 91 references

  18. Dynamics of coherent states in regular and chaotic regimes of the non-integrable Dicke model

    Science.gov (United States)

    Lerma-Hernández, S.; Chávez-Carlos, J.; Bastarrachea-Magnani, M. A.; López-del-Carpio, B.; Hirsch, J. G.

    2018-04-01

    The quantum dynamics of initial coherent states is studied in the Dicke model and correlated with the dynamics, regular or chaotic, of their classical limit. Analytical expressions for the survival probability, i.e. the probability of finding the system in its initial state at time t, are provided in the regular regions of the model. The results for regular regimes are compared with those of the chaotic ones. It is found that initial coherent states in regular regions have a much longer equilibration time than those located in chaotic regions. The properties of the distributions for the initial coherent states in the Hamiltonian eigenbasis are also studied. It is found that for regular states the components with no negligible contribution are organized in sequences of energy levels distributed according to Gaussian functions. In the case of chaotic coherent states, the energy components do not have a simple structure and the number of participating energy levels is larger than in the regular cases.

  19. Dynamically tunable interface states in 1D graphene-embedded photonic crystal heterostructure

    Science.gov (United States)

    Huang, Zhao; Li, Shuaifeng; Liu, Xin; Zhao, Degang; Ye, Lei; Zhu, Xuefeng; Zang, Jianfeng

    2018-03-01

    Optical interface states exhibit promising applications in nonlinear photonics, low-threshold lasing, and surface-wave assisted sensing. However, the further application of interface states in configurable optics is hindered by their limited tunability. Here, we demonstrate a new approach to generate dynamically tunable and angle-resolved interface states using graphene-embedded photonic crystal (GPC) heterostructure device. By combining the GPC structure design with in situ electric doping of graphene, a continuously tunable interface state can be obtained and its tuning range is as wide as the full bandgap. Moreover, the exhibited tunable interface states offer a possibility to study the correspondence between space and time characteristics of light, which is beyond normal incident conditions. Our strategy provides a new way to design configurable devices with tunable optical states for various advanced optical applications such as beam splitter and dynamically tunable laser.

  20. Dynamic goal states: adjusting cognitive control without conflict monitoring.

    Science.gov (United States)

    Scherbaum, Stefan; Dshemuchadse, Maja; Ruge, Hannes; Goschke, Thomas

    2012-10-15

    A central topic in the cognitive sciences is how cognitive control is adjusted flexibly to changing environmental demands at different time scales to produce goal-oriented behavior. According to an influential account, the context-sensitive recruitment of cognitive control is mediated by a specialized conflict monitoring process that registers current conflict and signals the demand for enhanced control in subsequent trials. This view has been immensely successful not least due to supporting evidence from neuroimaging studies suggesting that the conflict monitoring function is localized within the anterior cingulate cortex (ACC) which, in turn, signals the demand for enhanced control to the prefrontal cortex (PFC). In this article, we propose an alternative model of the adaptive regulation of cognitive control based on multistable goal attractor network dynamics and adjustments of cognitive control within a conflict trial. Without incorporation of an explicit conflict monitoring module, the model mirrors behavior in conflict tasks accounting for effects of response congruency, sequential conflict adaptation, and proportion of incongruent trials. Importantly, the model also mirrors frequency tagged EEG data indicating continuous conflict adaptation and suggests a reinterpretation of the correlation between ACC and the PFC BOLD data reported in previous imaging studies. Together, our simulation data propose an alternative interpretation of both behavioral data as well as imaging data that have previously been interpreted in favor of a specialized conflict monitoring process in the ACC. Copyright © 2012 Elsevier Inc. All rights reserved.

  1. Protein denaturation and functional properties of Lenient Steam Injection heat treated whey protein concentrate

    DEFF Research Database (Denmark)

    Dickow, Jonatan Ahrens; Kaufmann, Niels; Wiking, Lars

    2012-01-01

    Whey protein concentrate (WPC) was heat treated by use of the novel heat treatment method of Lenient Steam Injection (LSI) to elucidate new functional properties in relation to heat-induced gelation of heat treated WPC. Denaturation was measured by both DSC and FPLC, and the results of the two...... methods were highly correlated. Temperatures of up to 90 °C were applicable using LSI, whereas only 68 °C could be reached by plate heat exchange before coagulation/fouling. Denaturation of whey proteins increased with increasing heat treatment temperature up to a degree of 30–35% denaturation at 90 °C...

  2. Raman spectral markers of collagen denaturation and hydration in human cortical bone tissue are affected by radiation sterilization and high cycle fatigue damage.

    Science.gov (United States)

    Flanagan, Christopher D; Unal, Mustafa; Akkus, Ozan; Rimnac, Clare M

    2017-11-01

    Thermal denaturation and monotonic mechanical damage alter the organic and water-related compartments of cortical bone. These changes can be detected using Raman spectroscopy. However, less is known regarding Raman sensitivity to detect the effects of cyclic fatigue damage and allograft sterilization doses of gamma radiation. To determine if Raman spectroscopic biomarkers of collagen denaturation and hydration are sensitive to the effects of (a) high cycle fatigue damage and (b) 25kGy irradiation. Unirradiated and gamma-radiation sterilized human cortical bone specimens previously tested in vitro under high-cycle (> 100,000 cycles) fatigue conditions at 15MPa, 25MPa, 35MPa, 45MPa, and 55MPa cyclic stress levels were studied. Cortical bone Raman spectral profiles from wavenumber ranges of 800-1750cm -1 and 2700-3800cm -1 were obtained and compared from: a) non-fatigue vs fatigue fracture sites and b) radiated vs. unirradiated states. Raman biomarker ratios 1670/1640 and 3220/2949, which reflect collagen denaturation and organic matrix (mainly collagen)-bound water, respectively, were assessed. One- and two-way ANOVA analyses were utilized to identify differences between groups along with interaction effects between cyclic fatigue and radiation-induced damage. Cyclic fatigue damage resulted in increases in collagen denaturation (1670/1640: 1.517 ± 0.043 vs 1.579 ± 0.021, p Raman spectroscopy can detect the effects of cyclic fatigue damage and 25kGy irradiation via increases in organic matrix (mainly collagen)-bound water. A Raman measure of collagen denaturation was sensitive to cyclic fatigue damage but not 25kGy irradiation. Collagen denaturation was correlated with organic matrix-bound water, suggesting that denaturation of collagen to gelatinous form may expose more binding sites to water by unwinding the triple alpha chains. This research may eventually be useful to help identify allograft quality and more appropriately match donors to recipients. Copyright

  3. State-space representation of the reactor dynamics equations

    International Nuclear Information System (INIS)

    Bernard, J.A.

    1995-01-01

    This paper describes a novel formulation of the reactor space-independent kinetics equations. The intent is to present these equations in a form that is both compatible with modern control theory and mathematically rigorous. It is desired to write the kinetics equations in the standard state variable representation, x = Ax, where x is the state vector and A is the system matrix and, at the same time, avoid mathematical compromises such as the linearization of an equation about a particular operating point. The advantage to this proposed formulation is that it may allow the lateral transfer of existing control concepts, some that have been developed for other fields, to the operation of nuclear reactors. For example, sliding mode control has been developed to allow robots to function in a robust manner in the presence of changes in the system model. This is necessary because a robot is expected to be capable of picking up an object of unknown mass and moving that object along a specified trajectory. The variability of the object's mass introduces an uncertainty into the system model that is used to deduce the appropriate control action. Thus, the robot controller must be made robust against such variations. Sliding mode control is one means of accomplishing this. A reactor controller might benefit from the same concept if its objective were to cause the reactor power to move along a demanded trajectory despite the presence of some uncertainty in the net amount of reactivity that is present

  4. Principal States of Dynamic Functional Connectivity Reveal the Link Between Resting-State and Task-State Brain: An fMRI Study.

    Science.gov (United States)

    Cheng, Lin; Zhu, Yang; Sun, Junfeng; Deng, Lifu; He, Naying; Yang, Yang; Ling, Huawei; Ayaz, Hasan; Fu, Yi; Tong, Shanbao

    2018-01-25

    Task-related reorganization of functional connectivity (FC) has been widely investigated. Under classic static FC analysis, brain networks under task and rest have been demonstrated a general similarity. However, brain activity and cognitive process are believed to be dynamic and adaptive. Since static FC inherently ignores the distinct temporal patterns between rest and task, dynamic FC may be more a suitable technique to characterize the brain's dynamic and adaptive activities. In this study, we adopted [Formula: see text]-means clustering to investigate task-related spatiotemporal reorganization of dynamic brain networks and hypothesized that dynamic FC would be able to reveal the link between resting-state and task-state brain organization, including broadly similar spatial patterns but distinct temporal patterns. In order to test this hypothesis, this study examined the dynamic FC in default-mode network (DMN) and motor-related network (MN) using Blood-Oxygenation-Level-Dependent (BOLD)-fMRI data from 26 healthy subjects during rest (REST) and a hand closing-and-opening (HCO) task. Two principal FC states in REST and one principal FC state in HCO were identified. The first principal FC state in REST was found similar to that in HCO, which appeared to represent intrinsic network architecture and validated the broadly similar spatial patterns between REST and HCO. However, the second FC principal state in REST with much shorter "dwell time" implied the transient functional relationship between DMN and MN during REST. In addition, a more frequent shifting between two principal FC states indicated that brain network dynamically maintained a "default mode" in the motor system during REST, whereas the presence of a single principal FC state and reduced FC variability implied a more temporally stable connectivity during HCO, validating the distinct temporal patterns between REST and HCO. Our results further demonstrated that dynamic FC analysis could offer unique

  5. Bottom-up excited state dynamics of two cinnamate-based sunscreen filter molecules.

    Science.gov (United States)

    Peperstraete, Yoann; Staniforth, Michael; Baker, Lewis A; Rodrigues, Natércia D N; Cole-Filipiak, Neil C; Quan, Wen-Dong; Stavros, Vasilios G

    2016-10-12

    Methyl-E-4-methoxycinnamate (E-MMC) is a model chromophore of the commonly used commercial sunscreen agent, 2-ethylhexyl-E-4-methoxycinnamate (E-EHMC). In an effort to garner a molecular-level understanding of the photoprotection mechanisms in operation with E-EHMC, we have used time-resolved pump-probe spectroscopy to explore E-MMC's and E-EHMC's excited state dynamics upon UV-B photoexcitation to the S 1 (1 1 ππ*) state in both the gas- and solution-phase. In the gas-phase, our studies suggest that the excited state dynamics are driven by non-radiative decay from the 1 1 ππ* to the S 3 (1 1 nπ*) state, followed by de-excitation from the 1 1 nπ* to the ground electronic state (S 0 ). Using both a non-polar-aprotic solvent, cyclohexane, and a polar-protic solvent, methanol, we investigated E-MMC and E-EHMC's photochemistry in a more realistic, 'closer-to-shelf' environment. A stark change to the excited state dynamics in the gas-phase is observed in the solution-phase suggesting that the dynamics are now driven by efficient E/Z isomerisation from the initially photoexcited 1 1 ππ* state to S 0 .

  6. Modeling dynamic introduction of Chikungunya virus in the United States.

    Directory of Open Access Journals (Sweden)

    Diego Ruiz-Moreno

    Full Text Available Chikungunya is a mosquito-borne viral infection of humans that previously was confined to regions in central Africa. However, during this century, the virus has shown surprising potential for geographic expansion as it invaded other countries including more temperate regions. With no vaccine and no specific treatment, the main control strategy for Chikungunya remains preventive control of mosquito populations. In consideration for the risk of Chikungunya introduction to the US, we developed a model for disease introduction based on virus introduction by one individual. Our study combines a climate-based mosquito population dynamics stochastic model with an epidemiological model to identify temporal windows that have epidemic risk. We ran this model with temperature data from different locations to study the geographic sensitivity of epidemic potential. We found that in locations with marked seasonal variation in temperature there also was a season of epidemic risk matching the period of the year in which mosquito populations survive and grow. In these locations controlling mosquito population sizes might be an efficient strategy. But, in other locations where the temperature supports mosquito development all year the epidemic risk is high and (practically constant. In these locations, mosquito population control alone might not be an efficient disease control strategy and other approaches should be implemented to complement it. Our results strongly suggest that, in the event of an introduction and establishment of Chikungunya in the US, endemic and epidemic regions would emerge initially, primarily defined by environmental factors controlling annual mosquito population cycles. These regions should be identified to plan different intervention measures. In addition, reducing vector: human ratios can lower the probability and magnitude of outbreaks for regions with strong seasonal temperature patterns. This is the first model to consider

  7. Excited-state dynamics of pentacene derivatives with stable radical substituents.

    Science.gov (United States)

    Ito, Akitaka; Shimizu, Akihiro; Kishida, Noriaki; Kawanaka, Yusuke; Kosumi, Daisuke; Hashimoto, Hideki; Teki, Yoshio

    2014-06-23

    The excited-state dynamics of pentacene derivatives with stable radical substituents were evaluated in detail through transient absorption measurements. The derivatives showed ultrafast formation of triplet excited state(s) in the pentacene moiety from a photoexcited singlet state through the contributions of enhanced intersystem crossing and singlet fission. Detailed kinetic analyses for the transient absorption data were conducted to quantify the excited-state characteristics of the derivatives. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Quantum dynamics on potential energy surfaces. Simpler states and simpler dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Johannes Friedrich

    2015-09-25

    In this dissertation we analyze and simplify wave functions and observables in the context of quantum molecular dynamics. The two main topics we discuss are the structure of Hagedorn wave packets in position and phase space, and semiclassical approximations for the propagation of quantum expectations with nonnegative phase space densities. We provide algorithmic discretizations for these approximations and illustrate their validity and applicability by means of numerical experiments.

  9. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    International Nuclear Information System (INIS)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-01-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S_2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S_0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T_1 state have been proposed for these phototranspositions.

  10. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang, Guizhou 550018 (China); Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018 (China); Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie, Zhi-Zhong [Department of Chemistry, School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070 (China); Yu, Xiaodong, E-mail: yuxdhy@163.com [Department of Architecture and Chemical Engineering, Tangshan Polytechnic College, Tangshan 063020 (China)

    2016-08-02

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S{sub 2} state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S{sub 0} state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T{sub 1} state have been proposed for these phototranspositions.

  11. Aerodynamic study of state transport bus using computational fluid dynamics

    Science.gov (United States)

    Kanekar, Siddhesh; Thakre, Prashant; Rajkumar, E.

    2017-11-01

    The main purpose of this study was to develop the aerodynamic study of a Maharashtra state road transport bus. The rising fuel price and strict government regulations makes the road transport uneconomical now days. With the objective of increasing fuel efficiency and reducing the emission of harmful exhaust gases. It has been proven experimentally that vehicle consumes almost 40% of the available useful engine power to overcome the drag resistance. This provides us a huge scope to study the influence of aerodynamic drag. The initial of the project was to identify the drag coefficient of the existing ordinary type model called “Parivartan” from ANSYS fluent. After preliminary analysis of the existing model corresponding changes are made in such a way that their implementation should be possible at workshop level. The simulation of the air flow over the bus was performed in two steps: design on SolidWorks CAD and ANSYS (FLUENT) is used as a virtual analysis tool to estimate the drag coefficient of the bus. We have used the turbulence models k-ε Realizable having a better approximation of the actual result. Around 28% improvement in the drag coefficient is achieved by CFD driven changes in the bus design. Coefficient of drag is improved by 28% and fuel efficiency increased by 20% by CFD driven changes.

  12. The quaternary structure of the recombinant bovine odorant-binding protein is modulated by chemical denaturants.

    Directory of Open Access Journals (Sweden)

    Olga V Stepanenko

    Full Text Available A large group of odorant-binding proteins (OBPs has attracted great scientific interest as promising building blocks in constructing optical biosensors for dangerous substances, such as toxic and explosive molecules. Native tissue-extracted bovine OBP (bOBP has a unique dimer folding pattern that involves crossing the α-helical domain in each monomer over the other monomer's β-barrel. In contrast, recombinant bOBP maintaining the high level of stability inherent to native tissue bOBP is produced in a stable native-like state with a decreased tendency for dimerization and is a mixture of monomers and dimers in a buffered solution. This work is focused on the study of the quaternary structure and the folding-unfolding processes of the recombinant bOBP in the absence and in the presence of guanidine hydrochloride (GdnHCl. Our results show that the recombinant bOBP native dimer is only formed at elevated GdnHCl concentrations (1.5 M. This process requires re-organizing the protein structure by progressing through the formation of an intermediate state. The bOBP dimerization process appears to be irreversible and it occurs before the protein unfolds. Though the observed structural changes for recombinant bOBP at pre-denaturing GdnHCl concentrations show a local character and the overall protein structure is maintained, such changes should be considered where the protein is used as a sensitive element in a biosensor system.

  13. Decoding spatiotemporal spike sequences via the finite state automata dynamics of spiking neural networks

    International Nuclear Information System (INIS)

    Jin, Dezhe Z

    2008-01-01

    Temporally complex stimuli are encoded into spatiotemporal spike sequences of neurons in many sensory areas. Here, we describe how downstream neurons with dendritic bistable plateau potentials can be connected to decode such spike sequences. Driven by feedforward inputs from the sensory neurons and controlled by feedforward inhibition and lateral excitation, the neurons transit between UP and DOWN states of the membrane potentials. The neurons spike only in the UP states. A decoding neuron spikes at the end of an input to signal the recognition of specific spike sequences. The transition dynamics is equivalent to that of a finite state automaton. A connection rule for the networks guarantees that any finite state automaton can be mapped into the transition dynamics, demonstrating the equivalence in computational power between the networks and finite state automata. The decoding mechanism is capable of recognizing an arbitrary number of spatiotemporal spike sequences, and is insensitive to the variations of the spike timings in the sequences

  14. Nonlinear dynamic simulation of optimal depletion of crude oil in the lower 48 United States

    International Nuclear Information System (INIS)

    Ruth, M.; Cleveland, C.J.

    1993-01-01

    This study combines the economic theory of optimal resource use with econometric estimates of demand and supply parameters to develop a nonlinear dynamic model of crude oil exploration, development, and production in the lower 48 United States. The model is simulated with the graphical programming language STELLA, for the years 1985 to 2020. The procedure encourages use of economic theory and econometrics in combination with nonlinear dynamic simulation to enhance our understanding of complex interactions present in models of optimal resource use. (author)

  15. How Chain Length and Charge Affect Surfactant Denaturation of Acyl Coenzyme A Binding Protein (ACBP)

    DEFF Research Database (Denmark)

    Andersen, Kell Kleiner; Otzen, Daniel

    2009-01-01

    maltoside (DDM). The aim has been to determine how surfactant chain length and micellar charge affect the denaturation mechanism. ACBP denatures in two steps irrespective of surfactant chain length, but with increasing chain length, the potency of the denaturant rises more rapidly than the critical micelle......Using intrinsic tryptophan fluorescence, equilibria and kinetics of unfolding of acyl coenzyme A binding protein (ACBP) have been investigated in sodium alkyl sulfate surfactants of different chain length (8-16 carbon atoms) and with different proportions of the nonionic surfactant dodecyl...... constants increases linearly with denaturant concentration below the cmc but declines at higher concentrations. Both shortening chain length and decreasing micellar charge reduce the overall kinetics of unfolding and makes the dependence of unfolding rate constants on surfactant concentration more complex...

  16. On the Use of Potential Denaturing Agents for Ethanol in Direct Ethanol Fuel Cells

    Directory of Open Access Journals (Sweden)

    Domnik Bayer

    2011-01-01

    Full Text Available Acidic or alkaline direct ethanol fuel cells (DEFCs can be a sustainable alternative for power generation if they are fuelled with bio-ethanol. However, in order to keep the fuel cheap, ethanol has to be exempted from tax on spirits by denaturing. In this investigation the potential denaturing agents fusel oil, tert-butyl ethyl ether, and Bitrex were tested with regard to their compatibility with fuel cells. Experiments were carried out both in sulphuric acid and potassium hydroxide solution. Beside, basic electrochemical tests, differential electrochemical mass spectrometry (DEMS and fuel cell tests were conducted. It was found that fusel oil is not suitable as denaturing agent for DEFC. However, tert-butyl ethyl ether does not seem to hinder the ethanol conversion as much. Finally, a mixture of tert-butyl ethyl ether and Bitrex can be proposed as promising candidate as denaturing agent for use in acidic and alkaline DEFC.

  17. An Approach to Dynamic Line Rating State Estimation at Steady State Using Direct and Indirect Measurements

    DEFF Research Database (Denmark)

    Alvarez, David; Silva, Filipe Miguel Faria da; Mombello, Enrique E.

    2018-01-01

    Dynamic line rating has emerged as a solution for reducing congestion in overhead lines, allowing the optimization of power systems assets. This technique is based on direct and/or indirect monitoring of conductor temperature. Different devices and methods have been developed to sense conductor...

  18. Coupled dynamics of node and link states in complex networks: a model for language competition

    International Nuclear Information System (INIS)

    Carro, Adrián; Toral, Raúl; Miguel, Maxi San

    2016-01-01

    Inspired by language competition processes, we present a model of coupled evolution of node and link states. In particular, we focus on the interplay between the use of a language and the preference or attitude of the speakers towards it, which we model, respectively, as a property of the interactions between speakers (a link state) and as a property of the speakers themselves (a node state). Furthermore, we restrict our attention to the case of two socially equivalent languages and to socially inspired network topologies based on a mechanism of triadic closure. As opposed to most of the previous literature, where language extinction is an inevitable outcome of the dynamics, we find a broad range of possible asymptotic configurations, which we classify as: frozen extinction states, frozen coexistence states, and dynamically trapped coexistence states. Moreover, metastable coexistence states with very long survival times and displaying a non-trivial dynamics are found to be abundant. Interestingly, a system size scaling analysis shows, on the one hand, that the probability of language extinction vanishes exponentially for increasing system sizes and, on the other hand, that the time scale of survival of the non-trivial dynamical metastable states increases linearly with the size of the system. Thus, non-trivial dynamical coexistence is the only possible outcome for large enough systems. Finally, we show how this coexistence is characterized by one of the languages becoming clearly predominant while the other one becomes increasingly confined to ‘ghetto-like’ structures: small groups of bilingual speakers arranged in triangles, with a strong preference for the minority language, and using it for their intra-group interactions while they switch to the predominant language for communications with the rest of the population. (paper)

  19. Excited-State Dynamics of Carotenoids Studied by Femtosecond Transient Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ingu; Pang, Yoonsoo [Department of Physics and Photon Science, Gwangju (Korea, Republic of); Lee, Sebok [Gwangju Institute of Science and Technology, Gwangju (Korea, Republic of)

    2014-03-15

    Carotenoids, natural antenna pigments in photosynthesis share a symmetric backbone of conjugated polyenes. Contrary to the symmetric and almost planar geometries of carotenoids, excited state structure and dynamics of carotenoids are exceedingly complex. In this paper, recent infrared and visible transient absorption measurements and excitation dependent dynamics of 8'-apo-β-caroten-8'-al and 7',7'-dicyano-7'-apo-β-carotene will be reviewed. The recent visible transient absorption measurements of 8'-apo-β-caroten-8'-al in polar and nonpolar solvents will also be introduced to emphasize the complex excited-state dynamics and unsolved problems in the S{sub 2} and S{sub 1} excited states.

  20. A robust state-space kinetics-guided framework for dynamic PET image reconstruction

    International Nuclear Information System (INIS)

    Tong, S; Alessio, A M; Kinahan, P E; Liu, H; Shi, P

    2011-01-01

    Dynamic PET image reconstruction is a challenging issue due to the low SNR and the large quantity of spatio-temporal data. We propose a robust state-space image reconstruction (SSIR) framework for activity reconstruction in dynamic PET. Unlike statistically-based frame-by-frame methods, tracer kinetic modeling is incorporated to provide physiological guidance for the reconstruction, harnessing the temporal information of the dynamic data. Dynamic reconstruction is formulated in a state-space representation, where a compartmental model describes the kinetic processes in a continuous-time system equation, and the imaging data are expressed in a discrete measurement equation. Tracer activity concentrations are treated as the state variables, and are estimated from the dynamic data. Sampled-data H ∞ filtering is adopted for robust estimation. H ∞ filtering makes no assumptions on the system and measurement statistics, and guarantees bounded estimation error for finite-energy disturbances, leading to robust performance for dynamic data with low SNR and/or errors. This alternative reconstruction approach could help us to deal with unpredictable situations in imaging (e.g. data corruption from failed detector blocks) or inaccurate noise models. Experiments on synthetic phantom and patient PET data are performed to demonstrate feasibility of the SSIR framework, and to explore its potential advantages over frame-by-frame statistical reconstruction approaches.

  1. Microscopic dynamics in simple liquids: a clue to understanding the basic thermodynamics of the liquid state

    International Nuclear Information System (INIS)

    Cabrillo, C; Bermejo, F J; Maira-Vidal, A; Fernandez-Perea, R; Bennington, S M; Martin, D

    2004-01-01

    The advent of inelastic x-ray scattering techniques has prompted a reawakened interest in the dynamics of simple liquids. Such studies are often carried out using simplified models to account for the stochastic dynamics that give rise to quasielastic scattering. The vibrational and diffusive dynamics of molten potassium are studied here by an experiment using neutron scattering and are shown to provide some clues to understand the basic thermodynamics of the liquid state. The findings reported here suggest ways in which the true complementarity of neutron and x-ray scattering may be profitably exploited

  2. The expression and proangiogenic effect of nucleolin during the recovery of heat-denatured HUVECs.

    Science.gov (United States)

    Liang, Pengfei; Jiang, Bimei; Lv, Chunliu; Huang, Xu; Sun, Li; Zhang, Pihong; Huang, Xiaoyuan

    2013-10-01

    The present study aims to examine the expression patterns and roles of nucleolin during the recovery of heat-denatured human umbilical vein endothelial cells (HUVECs). Deep partial thickness burn model in Sprague-Dawley rats and the heat denatured cell model (52°C, 35s) were used. The expression of nucleolin was measured using Western blot analysis and real-time PCR. Angiogenesis was assessed using in vitro parameters including endothelial cell proliferation, transwell migration assay, and scratched wound healing. Gene transfection and RNA interference approaches were employed to investigate the roles of nucleolin. Nucleolin mRNA and protein expression showed a time-dependent increase during the recovery of heat-denatured dermis and HUVECs. Heat-denaturation time-dependently promoted cell growth, adhesion, migration, scratched wound healing and formation of tube-like structures in HUVECs. These effects of heat denaturation on endothelial wound healing and formation of tube-like structures were prevented by knockdown of nucleolin, whereas over-expression of nucleolin increased cell growth, migration, and formation of tube-like structures in cultured HUVEC endothelial cells. In addition, we found that the expression of vascular endothelial growth factor (VEGF) increased during the recovery of heat-denatured dermis and HUVECs, and nucleolin up-regulated VEGF in HUVECs. The present study reveals that the expression of nucleolin is up-regulated, and plays a pro-angiogenic role during the recovery of heat-denatured dermis and its mechanism is probably dependent on production of VEGF. We find a novel and important pro-angiogenic role of nucleolin during the recovery of heat-denatured dermis. Copyright © 2013 Elsevier B.V. All rights reserved.

  3. On the Use of Potential Denaturing Agents for Ethanol in Direct Ethanol Fuel Cells

    OpenAIRE

    Domnik Bayer; Florina Jung; Birgit Kintzel; Martin Joos; Carsten Cremers; Dierk Martin; Jörg Bernard; Jens Tübke

    2011-01-01

    Acidic or alkaline direct ethanol fuel cells (DEFCs) can be a sustainable alternative for power generation if they are fuelled with bio-ethanol. However, in order to keep the fuel cheap, ethanol has to be exempted from tax on spirits by denaturing. In this investigation the potential denaturing agents fusel oil, tert-butyl ethyl ether, and Bitrex were tested with regard to their compatibility with fuel cells. Experiments were carried out both in sulphuric acid and potassium hydroxide solution...

  4. Detection of human DNA polymorphisms with a simplified denaturing gradient gel electrophoresis technique.

    OpenAIRE

    Noll, W W; Collins, M

    1987-01-01

    Single base pair differences between otherwise identical DNA molecules can result in altered melting behavior detectable by denaturing gradient gel electrophoresis. We have developed a simplified procedure for using denaturing gradient gel electrophoresis to detect base pair changes in genomic DNA. Genomic DNA is digested with restriction enzymes and hybridized in solution to labeled single-stranded probe DNA. The excess probe is then hybridized to complementary phage M13 template DNA, and th...

  5. Designing non-Hermitian dynamics for conservative state evolution on the Bloch sphere

    Science.gov (United States)

    Yu, Sunkyu; Piao, Xianji; Park, Namkyoo

    2018-03-01

    An evolution on the Bloch sphere is the fundamental state transition, including optical polarization controls and qubit operations. Conventional evolution of a polarization state or qubit is implemented within a closed system that automatically satisfies energy conservation from the Hermitian formalism. Although particular forms of static non-Hermitian Hamiltonians, such as parity-time-symmetric Hamiltonians, allow conservative states in an open system, the criteria for the energy conservation in a dynamical open system have not been fully explored. Here, we derive the condition of conservative state evolution in open-system dynamics and its inverse design method, by developing the non-Hermitian modification of the Larmor precession equation. We show that the geometrically designed locus on the Bloch sphere can be realized by different forms of dynamics, leading to the isolocus family of non-Hermitian dynamics. This increased degree of freedom allows the complementary phenomena of error-robust and highly sensitive evolutions on the Bloch sphere, which could be applicable to stable polarizers, quantum gates, and optimized sensors in dynamical open systems.

  6. Role of initial coherence on entanglement dynamics of two qubit X states

    Science.gov (United States)

    V, Namitha C.; Satyanarayana, S. V. M.

    2018-02-01

    Bipartite entanglement is a necessary resource in most processes in quantum information science. Decoherence resulting from the interaction of the bipartite system with environment not only degrades the entanglement, but can result in abrupt disentanglement, known as entanglement sudden death (ESD). In some cases, a subsequent revival of entanglement is also possible. ESD is an undesirable feature for the state to be used as a resource in applications. In order to delay or avoid ESD, it is necessary to understand its origin. In this work we investigate the role of initial coherence on entanglement dynamics of a spatially separated two qubit system in a common vacuum reservoir with dipolar interaction. We construct two classes of X states, namely, states with one photon coherence (X 1) and states with two photon coherence (X 2). Considering them as initial states, we study entanglement dynamics under Markov approximation. We find for states in X 1, ESD time, revival time and time over which the state remains disentangled increase with increase in coherence. On the other hand for states in X 2, with increase in coherence ESD time increases, revival time remains same and time of disentanglement decreases. Thus, states with two photon coherence are better resources for applications since their entanglement is robust against decoherence compared to states with one photon coherence.

  7. Intermittent Switching between Soliton Dynamic States in a Perturbed Sine-Gordon Model

    DEFF Research Database (Denmark)

    Sørensen, Mads Peter; Arley, N.; Christiansen, Peter Leth

    1983-01-01

    Chaotic intermittency between soliton dynamic states has been found in a perturbed sine-Gordon system in the absence of an external ac driving term. The system is a model of a long Josephson oscillator with constant loss and bias current in an external magnetic field. The results predict the exis......Chaotic intermittency between soliton dynamic states has been found in a perturbed sine-Gordon system in the absence of an external ac driving term. The system is a model of a long Josephson oscillator with constant loss and bias current in an external magnetic field. The results predict...

  8. Modelling dynamic processes in a nuclear reactor by state change modal method

    Science.gov (United States)

    Avvakumov, A. V.; Strizhov, V. F.; Vabishchevich, P. N.; Vasilev, A. O.

    2017-12-01

    Modelling of dynamic processes in nuclear reactors is carried out, mainly, using the multigroup neutron diffusion approximation. The basic model includes a multidimensional set of coupled parabolic equations and ordinary differential equations. Dynamic processes are modelled by a successive change of the reactor states. It is considered that the transition from one state to another occurs promptly. In the modal method the approximate solution is represented as eigenfunction expansion. The numerical-analytical method is based on the use of dominant time-eigenvalues of a group diffusion model taking into account delayed neutrons.

  9. Dynamic current susceptibility as a probe of Majorana bound states in nanowire-based Josephson junctions

    Science.gov (United States)

    Trif, Mircea; Dmytruk, Olesia; Bouchiat, Hélène; Aguado, Ramón; Simon, Pascal

    2018-02-01

    We theoretically study a Josephson junction based on a semiconducting nanowire subject to a time-dependent flux bias. We establish a general density-matrix approach for the dynamical response of the Majorana junction and calculate the resulting flux-dependent susceptibility using both microscopic and effective low-energy descriptions for the nanowire. We find that the diagonal component of the susceptibility, associated with the dynamics of the Majorana state populations, dominates over the standard Kubo contribution for a wide range of experimentally relevant parameters. The diagonal term, explored, in this Rapid Communication, in the context of Majorana physics, allows probing accurately the presence of Majorana bound states in the junction.

  10. Interim assessment of the denatured 233U fuel cycle: feasibility and nonproliferation characteristics

    International Nuclear Information System (INIS)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J.

    1978-12-01

    A fuel cycle that employs 233 U denatured with 238 U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured 233 U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured 233 U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured 233 U fuel and are based on the energy center concept are evaluated. Under this concept, dispersed power reactors fueled with denatured or low-enriched uranium fuel are supported by secure energy centers in which sensitive activities of the nuclear cycle are performed. These activities include 233 U production by Pu-fueled transmuters (thermal or fast reactors) and reprocessing. A summary chapter presents the most significant conclusions from the study and recommends areas for future work

  11. Interim assessment of the denatured /sup 233/U fuel cycle: feasibility and nonproliferation characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J. (eds.)

    1978-12-01

    A fuel cycle that employs /sup 233/U denatured with /sup 238/U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured /sup 233/U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured /sup 233/U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured /sup 233/U fuel and are based on the energy center concept are evaluated. Under this concept, dispersed power reactors fueled with denatured or low-enriched uranium fuel are supported by secure energy centers in which sensitive activities of the nuclear cycle are performed. These activities include /sup 233/U production by Pu-fueled transmuters (thermal or fast reactors) and reprocessing. A summary chapter presents the most significant conclusions from the study and recommends areas for future work.

  12. Self-organized emergence of multilayer structure and chimera states in dynamical networks with adaptive couplings

    Science.gov (United States)

    Kasatkin, D. V.; Yanchuk, S.; Schöll, E.; Nekorkin, V. I.

    2017-12-01

    We report the phenomenon of self-organized emergence of hierarchical multilayered structures and chimera states in dynamical networks with adaptive couplings. This process is characterized by a sequential formation of subnetworks (layers) of densely coupled elements, the size of which is ordered in a hierarchical way, and which are weakly coupled between each other. We show that the hierarchical structure causes the decoupling of the subnetworks. Each layer can exhibit either a two-cluster state, a periodic traveling wave, or an incoherent state, and these states can coexist on different scales of subnetwork sizes.

  13. Dynamics of excited-state intramolecular proton transfer reactions in piroxicam. Role of triplet states

    Science.gov (United States)

    Cho, Dae Won; Kim, Yong Hee; Yoon, Minjoong; Jeoung, Sae Chae; Kim, Dongho

    1994-08-01

    The picosecond time-resolved fluorescence and transient absorption behavior of piroxicam at room temperature are reported. The keto tautomer in the excited singlet state ( 1K*) formed via the fast intramolecular proton transfer (≈ 20 ps) is observed. The short-lived (7.5 ns) triplet state of keto tauomer ( 3K*) is generated from 1K * in toluene whereas it is hardly observed in ethanol. Consequently, rapid reverse proton transfer takes place from 3K * to the enol triplet state ( 3E *.

  14. Final rubbery state characterization using a hollow cylinder dynamic shear sample on DMA7

    Directory of Open Access Journals (Sweden)

    Vilaiporn Luksameevanish

    2004-09-01

    Full Text Available Dynamic properties of raw natural rubber were examined using a hollow cylinder shaped samplesubjected to shear deformation on a laboratory Dynamic Mechanical Analyser. According to Cox-Merz’s study, dynamic complex viscosity obtained by this method showed a good agreement with shear flow viscosity measured by capillary rheometer. A master curve derived from the dynamic properties were then characterized. A crossing point of storage modulus (G’ and loss modulus (G’’ curves in the master curves was used to identify the final rubbery state, which indicated the transition of rubbery state and molten state. The position of this point depends on quantities and types of reinforcing or non-reinforcing fillers. The final rubbery state was shifted to higher frequency or lower temperature. It was found that the final rubbery state of CaCO3-filled rubber compounds was shifted to higher frequency or lower temperature by approximately 4 decades, while the translation of carbon black-filled rubber compounds was lower than unfilled rubber by about 1 decade. This phenomenon can be used to explain rubber elasticity, i.e. a decreasing of die swell of CaCO3 filled compounds at any high processing temperature. On the other hand, high magnitude of die swell for carbon black filled compound was still obtained.

  15. Change of State of a Dynamical Unit in the Transition of Coherence

    International Nuclear Information System (INIS)

    Yang Yan-Jin; Du Ru-Hai; Wang Sheng-Jun; Jin Tao; Qu Shi-Xian

    2015-01-01

    The change of state of one map in the network of nonlocal coupled logistic maps at the transition of coherence is studied. With the increase of coupling strength, the network dynamics transits from the incoherent state into the coherent state. In the process, the iteration of the map first changes from chaos to period state, then from periodic to chaotic state again. For the periodic doubling bifurcations, similar to an isolated map, the largest Lyapunov exponent tends to zero from a negative value. However, the states of coupled maps exhibit complex behavior rather than converge to a few fixed values. The behavior brings a new chimera state of coupled logistic maps. The bifurcation diagram is identical to the phase order of maps iterations. For the bifurcation between 1-band and multi-band chaos, the symmetry of chaotic bands emerges and the transition of the order of iteration direction occurs

  16. Dynamics of SARS-coronavirus HR2 domain in the prefusion and transition states

    Science.gov (United States)

    McReynolds, Susanna; Jiang, Shaokai; Rong, Lijun; Caffrey, Michael

    2009-12-01

    The envelope glycoproteins S1 and S2 of severe acute respiratory syndrome coronavirus (SARS-CoV) mediate viral entry by conformational change from a prefusion state to a postfusion state that enables fusion of the viral and target membranes. In this work we present the characterization of the dynamic properties of the SARS-CoV S2-HR2 domain (residues 1141-1193 of S) in the prefusion and newly discovered transition states by NMR 15N relaxation studies. The dynamic properties of the different states, which are stabilized under different experimental conditions, extend the current model of viral membrane fusion and give insight into the design of structure-based antagonists of SARS-CoV in particular, as well as other enveloped viruses such as HIV.

  17. A Unification between Dynamical System Theory and Thermodynamics Involving an Energy, Mass, and Entropy State Space Formalism

    Directory of Open Access Journals (Sweden)

    Wassim M. Haddad

    2013-05-01

    Full Text Available In this paper, we combine the two universalisms of thermodynamics and dynamical systems theory to develop a dynamical system formalism for classical thermodynamics. Specifically, using a compartmental dynamical system energy flow model involving heat flow, work energy, and chemical reactions, we develop a state-space dynamical system model that captures the key aspects of thermodynamics, including its fundamental laws. In addition, we show that our thermodynamically consistent dynamical system model is globally semistable with system states converging to a state of temperature equipartition. Furthermore, in the presence of chemical reactions, we use the law of mass-action and the notion of chemical potential to show that the dynamic system states converge to a state of temperature equipartition and zero affinity corresponding to a state of chemical equilibrium.

  18. Stark mapping of H2 Rydberg states in the strong-field regime with dynamical resolution

    International Nuclear Information System (INIS)

    Glab, W.L.; Qin, K.

    1993-01-01

    We have acquired spectra of high Rydberg states of molecular hydrogen in a static external field, in the energy region from below the energy at which field ionization becomes classically possible (E c ) to well above this energy. Simultaneous spectra of ionization and dissociation were acquired, thereby allowing direct information on the excited-state decay dynamics to be obtained. We have found that states with energies below E c undergo field-induced predissociation, while states with energies well above E c decay predominantly by field ionization. Field ionization and dissociation compete effectively as decay channels for states with energies in a restricted region just above E c . Comparison of our ionization spectra to the results of a single-channel quantum-defect theory Stark calculation shows quantitative agreement except near curve crossings, indicating that inclusion of different core rotational state channels will be required to properly account for coupling between the Stark states. Several states in the spectra undergo pronounced changes in their dynamical properties over a narrow range of field values, which we interpret as being due to interference cancellation of the ionization rates for these states

  19. Characterisation of ictal and interictal states of epilepsy: A system dynamic approach of principal dynamic modes analysis.

    Directory of Open Access Journals (Sweden)

    Zabit Hameed

    Full Text Available Epilepsy is a brain disorder characterised by the recurrent and unpredictable interruptions of normal brain function, called epileptic seizures. The present study attempts to derive new diagnostic indices which may delineate between ictal and interictal states of epilepsy. To achieve this, the nonlinear modeling approach of global principal dynamic modes (PDMs is adopted to examine the functional connectivity of the temporal and frontal lobes with the occipital brain segment using an ensemble of paediatric EEGs having the presence of epileptic seizure. The distinct spectral characteristics of global PDMs are found to be in line with the neural rhythms of brain dynamics. Moreover, we find that the linear trends of associated nonlinear functions (ANFs associated with the 2nd and 4th global PDMs (representing delta, theta and alpha bands of Fp1-F3 may differentiate between ictal and interictal states of epilepsy. These findings suggest that global PDMs and their associated ANFs may offer potential utility as diagnostic neural measures for ictal and interictal states of epilepsy.

  20. Molecular Dynamics and Morphology of High Performance Elastomers and Fibers by Solid State NMR

    Science.gov (United States)

    2016-06-30

    nuclear magnetic resonance (ssNMR) spectroscopy to investigate the chemical structure and physical state of the residual phosphorous in PBO fiber...ssNMR) spectroscopy to investigate the chemical structure and physical state of the residual phosphorous in PBO fiber, which has been long suspected to...Jason Cain, Jian H. Yu, David Veysset, Keith A. Nelson . Probing the Influence of Molecular Dynamics of Matrix Elastomers on Ballistic Impact Back-face

  1. Nonlinear dynamic analysis and state space representation of a manipulator under viscoelastic material conditions

    Directory of Open Access Journals (Sweden)

    Esfandiar, H.

    2013-05-01

    Full Text Available In this paper, based on the VoigtKelvin constitutive model, nonlinear dynamic modelling and state space representation of a viscoelastic beam acting as a flexible robotic manipulator is investigated. Complete nonlinear dynamic modelling of a viscoelastic beam without premature linearisation of dynamic equations is developed. The adopted method is capable of reproducing nonlinear dynamic effects, such as beam stiffening due to centrifugal and Coriolis forces induced by rotation of the joints. Structural damping effects on the models dynamic behaviour are also shown. A reliable model for a viscoelastic beam is subsequently presented. The governing equations of motion are derived using Hamiltons principle, and using the finite difference method, nonlinear partial differential equations are reduced to ordinary differential equations. For the purpose of flexible manipulator control, the standard form of state space equations for the viscoelastic link and the actuator is obtained. Simulation results indicate substantial improvements in dynamic behaviour, and a parameter sensitivity study is carried out to investigate the effect of structural damping on the vibration amplitude.

  2. Insight into the effect mechanism of urea-induced protein denaturation by dielectric spectroscopy.

    Science.gov (United States)

    Zhang, Cancan; Yang, Man; Zhao, Kongshuang

    2017-12-06

    Dielectric relaxation spectroscopy was applied to study how urea affects the phase transition of a thermosensitive polymer, poly(N-isopropylacrylamide) (PNIPAM), which has been widely used as a protein model. It was found that there is a pronounced relaxation near 10 GHz for the ternary system of PNIPAM in urea aqueous solution. The temperature dependence of dielectric parameters indicates that urea can reduce the lower critical solution temperature (LCST) of PNIPAM, i.e., stabilize the globule state of PNIPAM and collapse the PNIPAM chains. Based on our results, the interaction mechanism of urea on the conformational transition of PNIPAM was presented: urea replaces water molecules directly bonding with PNIPAM and acts as the bridging agent for the adjacent side chains of PNIPAM. Accordingly, the mechanism with which urea denatures protein was deduced. In addition, it is worth mentioning that, from the temperature dependence of the dielectric parameters obtained in the presence of urea, an interesting phenomenon was found in which the effect of urea on PNIPAM seems to take 2 M as a unit. This result may be the reason why urea and TMAO exit marine fishes at a specific ratio of 2 : 1.

  3. Modulation of the Extent of Cooperative Structural Change During Protein Folding by Chemical Denaturant.

    Science.gov (United States)

    Jethva, Prashant N; Udgaonkar, Jayant B

    2017-09-07

    Protein folding and unfolding reactions invariably appear to be highly cooperative reactions, but the structural and sequence determinants of cooperativity are poorly understood. Importantly, it is not known whether cooperative structural change occurs throughout the protein, or whether some parts change cooperatively and other parts change noncooperatively. In the current study, hydrogen exchange mass spectrometry has been used to show that the mechanism of unfolding of the PI3K SH3 domain is similar in the absence and presence of 5 M urea. The data are well described by a four state N ↔ I N ↔ I 2 ↔ U model, in which structural changes occur noncooperatively during the N ↔ I N and I N ↔ I 2 transitions, and occur cooperatively during the I 2 ↔ U transition. The nSrc-loop and RT-loop, as well as β strands 4 and 5 undergo noncooperative unfolding, while β strands 1, 2, and 3 unfold cooperatively in the absence of urea. However, in the presence of 5 M urea, the unfolding of β strand 4 switches to become cooperative, leading to an increase in the extent of cooperative structural change. The current study highlights the relationship between protein stability and cooperativity, by showing how the extent of cooperativity can be varied, using chemical denaturant to alter protein stability.

  4. Effect of free cysteine on the denaturation and aggregation of holo α-lactalbumin

    DEFF Research Database (Denmark)

    Nielsen, Line R.; Lund, Marianne N.; Davies, Michael J.

    2018-01-01

    α-Lactalbumin (α-LA) is a key commercial whey protein for nutritional purposes. The holo protein (calcium saturated) is considered the most heat stable whey protein, capable of refolding from unfolded states under many conditions. This is due to the absence of free thiols (cysteine residues......) that are typically involved in thermal aggregation and thiol–disulphide exchange reactions of other whey proteins. Heating (0–120 min at 90 °C, pH 7.0) holo α-LA generates free thiols through thermal cleavage of disulphide bonds, resulting in aggregates comprising unfolded α-LA species. The addition of free cysteine...... promotes the formation of soluble aggregates, effectively decreasing the holding time required to reach a particular aggregate size in a dose-dependent manner (0.35–1.4 mM cysteine). Excess cysteine (≥14 mM) causes a destabilisation of α-LA, shown by decreased denaturation temperature and gel formation...

  5. Conformational dynamics of a protein in the folded and the unfolded state

    Energy Technology Data Exchange (ETDEWEB)

    Fitter, Joerg

    2003-08-01

    In a quasielastic neutron scattering experiment, the picosecond dynamics of {alpha}-amylase was investigated for the folded and the unfolded state of the protein. In order to ensure a reasonable interpretation of the internal protein dynamics, the protein was measured in D{sub 2}O-buffer solution. The much higher structural flexibility of the pH induced unfolded state as compared to the native folded state was quantified using a simple analytical model, describing a local diffusion inside a sphere. In terms of this model the conformational volume, which is explored mainly by confined protein side-chain movements, is parameterized by the radius of a sphere (folded state, r=1.2 A; unfolded state, 1.8 A). Differences in conformational dynamics between the folded and the unfolded state of a protein are of fundamental interest in the field of protein science, because they are assumed to play an important role for the thermodynamics of folding/unfolding transition and for protein stability.

  6. 27 CFR 19.32 - Assessment of tax on spirits, denatured spirits, or wines in bond which are lost, destroyed or...

    Science.gov (United States)

    2010-04-01

    ... spirits, denatured spirits, or wines in bond which are lost, destroyed or removed without authorization... spirits, denatured spirits, or wines in bond which are lost, destroyed or removed without authorization. When spirits, denatured spirits, or wines in bond are lost or destroyed (except spirits, denatured...

  7. The two dynamical states in sinusoidal potentials: An analog simulation experiment

    Science.gov (United States)

    Sawkmie, Ivan Skhem; Mahato, Mangal C.

    2018-04-01

    The phenomenon of stochastic resonance (SR) is usually found to occur theoretically as well as experimentally in bi-stable systems [1]. Recently, it was numerically shown that SR is found to occur in underdamped (friction coefficient γ) sinusoidal potentials also. The occurrence of SR is explained in terms of two competing dynamical states of trajectories as a response to the external periodic drive. We setup an analog simulation experiment similar to the analog simulation work done earlier to study stochastic nonlinear dynamics [2], to verify the existence of the two dynamical states and to investigate the occurrence of SR in sinusoidal potentials obtained earlier [3]. We discuss our experimental setup and the results obtained in detail.

  8. Dynamic Learning from Adaptive Neural Control of Uncertain Robots with Guaranteed Full-State Tracking Precision

    Directory of Open Access Journals (Sweden)

    Min Wang

    2017-01-01

    Full Text Available A dynamic learning method is developed for an uncertain n-link robot with unknown system dynamics, achieving predefined performance attributes on the link angular position and velocity tracking errors. For a known nonsingular initial robotic condition, performance functions and unconstrained transformation errors are employed to prevent the violation of the full-state tracking error constraints. By combining two independent Lyapunov functions and radial basis function (RBF neural network (NN approximator, a novel and simple adaptive neural control scheme is proposed for the dynamics of the unconstrained transformation errors, which guarantees uniformly ultimate boundedness of all the signals in the closed-loop system. In the steady-state control process, RBF NNs are verified to satisfy the partial persistent excitation (PE condition. Subsequently, an appropriate state transformation is adopted to achieve the accurate convergence of neural weight estimates. The corresponding experienced knowledge on unknown robotic dynamics is stored in NNs with constant neural weight values. Using the stored knowledge, a static neural learning controller is developed to improve the full-state tracking performance. A comparative simulation study on a 2-link robot illustrates the effectiveness of the proposed scheme.

  9. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

    DEFF Research Database (Denmark)

    Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen

    2003-01-01

    Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well...

  10. Dynamic Evaluation of Two Decades of CMAQ Simulations over the Continental United States (book chapter)

    Science.gov (United States)

    This paper focuses on dynamic evaluation of the CMAQ model over the continental United States using multi-decadal simulations for the period from 1990 to 2010 to examine how well the changes in observed ozone air quality induced by variations in meteorology and/or emissions are s...

  11. Mother-Infant Dyadic State Behaviour: Dynamic Systems in the Context of Risk

    Science.gov (United States)

    Coburn, Shayna S.; Crnic, Keith A.; Ross, Emily K.

    2015-01-01

    Dynamic systems methods offer invaluable insight into the nuances of the early parent-child relationship. This prospective study aimed to highlight the characteristics of mother-infant dyadic behavior at 12?weeks post-partum using state space grid analysis (total n?=?322). We also examined whether maternal prenatal depressive symptoms and…

  12. Molecular dynamics study on glass and molten state of AgI-AgPO3

    Science.gov (United States)

    Matsunaga, Shigeki

    2017-08-01

    Molecular dynamics (MD) simulation on molten and glass state of AgI-AgPO3 have been performed to investigate the structural features and transport properties. In MD, the screened Born-Mayer type potentials including the effect of polarizability of ions have been used. The structure, conductivity, shear viscosity, and Voronoi polyhedron are discussed in relation with the temperature change.

  13. Dynamic Rearrangement of Cell States Detected by Systematic Screening of Sequential Anticancer Treatments

    DEFF Research Database (Denmark)

    Koplev, Simon; Longden, James; Ferkinghoff-Borg, Jesper

    2017-01-01

    Signaling networks are nonlinear and complex, involving a large ensemble of dynamic interaction states that fluctuate in space and time. However, therapeutic strategies, such as combination chemotherapy, rarely consider the timing of drug perturbations. If we are to advance drug discovery for com...

  14. Dynamic Test of a Collision Post of a State-of-the-Art End Frame Design

    Science.gov (United States)

    2008-09-24

    In support of the Federal Railroad Administration's (FRA) : Railroad Equipment Safety Program, a full-scale dynamic test : of a collision post of a state-of-the-art (SOA) end frame was : conducted on April 16, 2008. The purpose of the test was to : e...

  15. Macroscopic description of complex adaptive networks coevolving with dynamic node states

    Science.gov (United States)

    Wiedermann, Marc; Donges, Jonathan F.; Heitzig, Jobst; Lucht, Wolfgang; Kurths, Jürgen

    2015-05-01

    In many real-world complex systems, the time evolution of the network's structure and the dynamic state of its nodes are closely entangled. Here we study opinion formation and imitation on an adaptive complex network which is dependent on the individual dynamic state of each node and vice versa to model the coevolution of renewable resources with the dynamics of harvesting agents on a social network. The adaptive voter model is coupled to a set of identical logistic growth models and we mainly find that, in such systems, the rate of interactions between nodes as well as the adaptive rewiring probability are crucial parameters for controlling the sustainability of the system's equilibrium state. We derive a macroscopic description of the system in terms of ordinary differential equations which provides a general framework to model and quantify the influence of single node dynamics on the macroscopic state of the network. The thus obtained framework is applicable to many fields of study, such as epidemic spreading, opinion formation, or socioecological modeling.

  16. Experimental evaluation of optimal Vehicle Dynamic Control based on the State Dependent Riccati Equation technique

    NARCIS (Netherlands)

    Alirezaei, M.; Kanarachos, S.A.; Scheepers, B.T.M.; Maurice, J.P.

    2013-01-01

    Development and experimentally evaluation of an optimal Vehicle Dynamic Control (VDC) strategy based on the State Dependent Riccati Equation (SDRE) control technique is presented. The proposed nonlinear controller is based on a nonlinear vehicle model with nonlinear tire characteristics. A novel

  17. Exact stationary state for an asymmetric exclusion process with fully parallel dynamics

    NARCIS (Netherlands)

    Gier, J.C.|info:eu-repo/dai/nl/170218430; Nienhuis, B.

    The exact stationary state of an asymmetric exclusion process with fully parallel dynamics is obtained using the matrix product ansatz. We give a simple derivation for the deterministic case by a physical interpretation of the dimension of the matrices. We prove the stationarity via a cancellation

  18. Effect of carotenoid structure on excited-state dynamics of carbonyl carotenoids

    Czech Academy of Sciences Publication Activity Database

    Chábera, P.; Fuciman, M.; Hříbek, P.; Polívka, Tomáš

    2009-01-01

    Roč. 11, - (2009), s. 8795-8703 ISSN 1463-9076 R&D Projects: GA AV ČR IAA608170604 Institutional research plan: CEZ:AV0Z50510513 Keywords : excited-state dynamics * carbonyl carotenoids * femtosecond spectroscopy Subject RIV: BO - Biophysics Impact factor: 4.116, year: 2009

  19. Effect of Isomerization on Excited-State Dynamics of Carotenoid Fucoxanthin

    Czech Academy of Sciences Publication Activity Database

    Kuznetsova, V.; Chábera, P.; Litvín, Radek; Polívka, Tomáš; Fuciman, M.

    2017-01-01

    Roč. 121, č. 17 (2017), s. 4438-4447 ISSN 1520-6106 Institutional support: RVO:60077344 Keywords : charge-transfer state * light-harvesting complex * pump-probe spectroscopy * ultrafast dynamics Subject RIV: BO - Biophysics OBOR OECD: Biophysics Impact factor: 3.177, year: 2016

  20. Perturbation of whole-brain dynamics in silico reveals mechanistic differences between brain states

    NARCIS (Netherlands)

    Deco, Gustavo; Cabral, Joana; Saenger, Victor M; Boly, Melanie; Tagliazucchi, Enzo; Laufs, Helmut; Van Someren, Eus; Jobst, Beatrice; Stevner, Angus; Kringelbach, Morten L

    2017-01-01

    Human neuroimaging research has revealed that wakefulness and sleep involve very different activity patterns. Yet, it is not clear why brain states differ in their dynamical complexity, e.g. in the level of integration and segregation across brain networks over time. Here, we investigate the

  1. Perturbation of whole-brain dynamics in silico reveals mechanistic differences between brain states

    NARCIS (Netherlands)

    Deco, Gustavo; Cabral, Joana; Saenger, Victor M; Boly, Melanie; Tagliazucchi, Enzo; Laufs, Helmut; Van Someren, Eus; Jobst, Beatrice M; Stevner, Angus B A; Kringelbach, Morten L

    2018-01-01

    Human neuroimaging research has revealed that wakefulness and sleep involve very different activity patterns. Yet, it is not clear why brain states differ in their dynamical complexity, e.g. in the level of integration and segregation across brain networks over time. Here, we investigate the

  2. Bursting and critical layer frequencies in minimal turbulent dynamics and connections to exact coherent states

    Science.gov (United States)

    Park, Jae Sung; Shekar, Ashwin; Graham, Michael D.

    2018-01-01

    The dynamics of the turbulent near-wall region is known to be dominated by coherent structures. These near-wall coherent structures are observed to burst in a very intermittent fashion, exporting turbulent kinetic energy to the rest of the flow. In addition, they are closely related to invariant solutions known as exact coherent states (ECS), some of which display nonlinear critical layer dynamics (motions that are highly localized around the surface on which the streamwise velocity matches the wave speed of ECS). The present work aims to investigate temporal coherence in minimal channel flow relevant to turbulent bursting and critical layer dynamics and its connection to the instability of ECS. It is seen that the minimal channel turbulence displays frequencies very close to those displayed by an ECS family recently identified in the channel flow geometry. The frequencies of these ECS are determined by critical layer structures and thus might be described as "critical layer frequencies." While the bursting frequency is predominant near the wall, the ECS frequencies (critical layer frequencies) become predominant over the bursting frequency at larger distances from the wall, and increasingly so as Reynolds number increases. Turbulent bursts are classified into strong and relatively weak classes with respect to an intermittent approach to a lower branch ECS. This temporally intermittent approach is closely related to an intermittent low drag event, called hibernating turbulence, found in minimal and large domains. The relationship between the strong burst and the instability of the lower branch ECS is further discussed in state space. The state-space dynamics of strong bursts is very similar to that of the unstable manifolds of the lower branch ECS. In particular, strong bursting processes are always preceded by hibernation events. This precursor dynamics to strong turbulence may aid in development of more effective control schemes by a way of anticipating dynamics

  3. Interaction of VUV-photons with molecules. Spectroscopy and dynamics of molecular superexcited states

    International Nuclear Information System (INIS)

    Hatano, Y.

    2002-01-01

    Complete text of publication follows. A survey is given of recent progress in experimental studies of the interaction of VUV-photons with molecules, i.e., those of photoabsorption, photoionization, and photodissociation of molecules in the excitation photon energy range of 10-50 eV, with a particular emphasis placed on current understanding of the spectroscopy and dynamics of formed molecular superexcited states. These studies are of great importance in understanding the interaction of ionizing radiation with matter. Molecules studied are ranged from simple diatomic and triatomic molecules to polyatomic molecules such as hydrocarbons. Most of the observed molecular superexcited states are assigned to high Rydber states which are vibrationally, doubly, or inner-core excited and converge to each of ion states. Non-Rydberg superexcited states are also observed. Dissociation into neutral fragments in comparison with ionization is of unexpectedly great importance in the observed decay of each of these state-assigned superexcited molecules. Dissociation dynamics as well as its products of superexcited states are remarkably different from those of lower excited states below about ionization thresholds. Some remarks are also presented of molecules in the condensed phase

  4. State vector reduction - 1: Dynamical reduction theories; changing quantum theory so the statevector represents reality

    International Nuclear Information System (INIS)

    Ghirardi, G.C.; Pearle, P.

    1991-02-01

    The propositions, that what we see around us is real and that reality should be represented by the statevector, conflict with quantum theory. In quantum theory, the statevector can readily become a sum of states of comparable norm, each state representing a different reality. In this paper we present the Continuous Spontaneous Localization (CSL) theory, in which a modified Schroedinger equation, while scarcely affecting the dynamics of a microscopic system, rapidly ''reduces'' the statevector of a macroscopic system to a state appropriate for representing individual reality. (author). Refs

  5. Structure of transition nuclei states in fermion dynamic-symmetry model

    International Nuclear Information System (INIS)

    Baktybaev, K.; Kojlyk, N.O.; Romankulov, K.

    2007-01-01

    In the paper collective structures of osmium heavy isotopes nucleons are studied. Results of diagonalization of SO(6) symmetric Hamiltonian of fermion-dynamical symmetry-model are comparing with results of other phenomenological methods such as Bohr-Mottelson model and interacting bosons model. For heavy osmium isotopes not only collective excitations spectral bands but also for probability of E2-electromagnet transition are which are compared with existing experimental data. It is revealed, that complexity of state structure for examined nuclei is related with competition and interweaving of rotation and vibration states and also more complicated states of γ instable nature

  6. Water permeation dynamics of AqpZ: A tale of two states

    DEFF Research Database (Denmark)

    Xin, Lin; Su, Haibin; Helix Nielsen, Claus

    2011-01-01

    Molecular dynamics simulations of aquaporin Z homotetramer which is a membrane protein facilitating rapid water movement through the plasma membrane of Escherichia coli were performed. Initial configurations were taken from the open and closed states of crystal structures separately. The resulting...... and carbonyl oxygen of A117 was constructed based on the umbrella sampling technique. There are multiple local minima and transition states on the PMF. The assignment of the open or closed state was supported by the permeability pf, calculated within trajectories in umbrella sampling simulations. Our study...

  7. Interactional dynamics of same-sex marriage legislation in the United States.

    Science.gov (United States)

    Roy, Subhradeep; Abaid, Nicole

    2017-06-01

    Understanding how people form opinions and make decisions is a complex phenomenon that depends on both personal practices and interactions. Recent availability of real-world data has enabled quantitative analysis of opinion formation, which illuminates phenomena that impact physical and social sciences. Public policies exemplify complex opinion formation spanning individual and population scales, and a timely example is the legalization of same-sex marriage in the United States. Here, we seek to understand how this issue captures the relationship between state-laws and Senate representatives subject to geographical and ideological factors. Using distance-based correlations, we study how physical proximity and state-government ideology may be used to extract patterns in state-law adoption and senatorial support of same-sex marriage. Results demonstrate that proximal states have similar opinion dynamics in both state-laws and senators' opinions, and states with similar state-government ideology have analogous senators' opinions. Moreover, senators' opinions drive state-laws with a time lag. Thus, change in opinion not only results from negotiations among individuals, but also reflects inherent spatial and political similarities and temporal delays. We build a social impact model of state-law adoption in light of these results, which predicts the evolution of state-laws legalizing same-sex marriage over the last three decades.

  8. Synaptic Dynamics and Neuronal Network Connectivity are reflected in the Distribution of Times in Up states

    Directory of Open Access Journals (Sweden)

    Khanh eDao Duc

    2015-07-01

    Full Text Available The dynamics of neuronal networks connected by synaptic dynamics can sustain long periods of depolarization that can last for hundreds of milliseconds such as Up states recorded during sleep or anesthesia. Yet the underlying mechanism driving these periods remain unclear. We show here within a mean-field model that the residence times of the neuronal membrane potential in cortical Up states does not follow a Poissonian law, but presents several peaks. Furthermore, the present modeling approach allows extracting some information about the neuronal network connectivity from the time distribution histogram. Based on a synaptic-depression model, we find that these peaks, that can be observed in histograms of patch-clamp recordings are not artifacts of electrophysiological measurements, but rather are an inherent property of the network dynamics. Analysis of the equations reveals a stable focus located close to the unstable limit cycle, delimiting a region that defines the Up state. The model further shows that the peaks observed in the Up state time distribution are due to winding around the focus before escaping from the basin of attraction. Finally, we use in vivo recordings of intracellular membrane potential and we recover from the peak distribution, some information about the network connectivity. We conclude that it is possible to recover the network connectivity from the distribution of times that the neuronal membrane voltage spends in Up states.

  9. Excited State Structural Dynamics of Carotenoids and ChargeTransfer Systems

    Energy Technology Data Exchange (ETDEWEB)

    Van Tassle, Aaron Justin [Univ. of California, Berkeley, CA (United States)

    2006-01-01

    This dissertation describes the development andimplementation of a visible/near infrared pump/mid-infrared probeapparatus. Chapter 1 describes the background and motivation ofinvestigating optically induced structural dynamics, paying specificattention to solvation and the excitation selection rules of highlysymmetric molecules such as carotenoids. Chapter 2 describes thedevelopment and construction of the experimental apparatus usedthroughout the remainder of this dissertation. Chapter 3 will discuss theinvestigation of DCM, a laser dye with a fluorescence signal resultingfrom a charge transfer state. By studying the dynamics of DCM and of itsmethyl deuterated isotopomer (an otherwise identical molecule), we areable to investigate the origins of the charge transfer state and provideevidence that it is of the controversial twisted intramolecular (TICT)type. Chapter 4 introduces the use of two-photon excitation to the S1state, combined with one-photon excitation to the S2 state of thecarotenoid beta-apo-8'-carotenal. These 2 investigations show evidencefor the formation of solitons, previously unobserved in molecular systemsand found only in conducting polymers Chapter 5 presents an investigationof the excited state dynamics of peridinin, the carotenoid responsiblefor the light harvesting of dinoflagellates. This investigation allowsfor a more detailed understanding of the importance of structuraldynamics of carotenoids in light harvesting.

  10. Is w≠-1 evidence for a dynamical dark energy equation of state?

    International Nuclear Information System (INIS)

    Avelino, P. P.; Trindade, A. M. M.; Viana, P. T. P.

    2009-01-01

    Current constraints on the dark energy equation of state parameter, w, are expected to be improved by more than 1 order of magnitude in the next decade. If |w-1| > or approx. 0.01 around the present time, but the dark energy dynamics is sufficiently slow, it is possible that future constraints will rule out a cosmological constant while being consistent with a time-independent equation of state parameter. In this paper, we show that although models with such behavior can be constructed, they do require significant fine-tuning. Therefore, if the observed acceleration of the Universe is induced by a dark energy component, then finding w≠-1 would, on its own, constitute very strong evidence for a dynamical dark energy equation of state.

  11. State-space model with deep learning for functional dynamics estimation in resting-state fMRI.

    Science.gov (United States)

    Suk, Heung-Il; Wee, Chong-Yaw; Lee, Seong-Whan; Shen, Dinggang

    2016-04-01

    Studies on resting-state functional Magnetic Resonance Imaging (rs-fMRI) have shown that different brain regions still actively interact with each other while a subject is at rest, and such functional interaction is not stationary but changes over time. In terms of a large-scale brain network, in this paper, we focus on time-varying patterns of functional networks, i.e., functional dynamics, inherent in rs-fMRI, which is one of the emerging issues along with the network modelling. Specifically, we propose a novel methodological architecture that combines deep learning and state-space modelling, and apply it to rs-fMRI based Mild Cognitive Impairment (MCI) diagnosis. We first devise a Deep Auto-Encoder (DAE) to discover hierarchical non-linear functional relations among regions, by which we transform the regional features into an embedding space, whose bases are complex functional networks. Given the embedded functional features, we then use a Hidden Markov Model (HMM) to estimate dynamic characteristics of functional networks inherent in rs-fMRI via internal states, which are unobservable but can be inferred from observations statistically. By building a generative model with an HMM, we estimate the likelihood of the input features of rs-fMRI as belonging to the corresponding status, i.e., MCI or normal healthy control, based on which we identify the clinical label of a testing subject. In order to validate the effectiveness of the proposed method, we performed experiments on two different datasets and compared with state-of-the-art methods in the literature. We also analyzed the functional networks learned by DAE, estimated the functional connectivities by decoding hidden states in HMM, and investigated the estimated functional connectivities by means of a graph-theoretic approach. Copyright © 2016 Elsevier Inc. All rights reserved.

  12. Bayesian state space models for dynamic genetic network construction across multiple tissues.

    Science.gov (United States)

    Liang, Yulan; Kelemen, Arpad

    2016-08-01

    Construction of gene-gene interaction networks and potential pathways is a challenging and important problem in genomic research for complex diseases while estimating the dynamic changes of the temporal correlations and non-stationarity are the keys in this process. In this paper, we develop dynamic state space models with hierarchical Bayesian settings to tackle this challenge for inferring the dynamic profiles and genetic networks associated with disease treatments. We treat both the stochastic transition matrix and the observation matrix time-variant and include temporal correlation structures in the covariance matrix estimations in the multivariate Bayesian state space models. The unevenly spaced short time courses with unseen time points are treated as hidden state variables. Hierarchical Bayesian approaches with various prior and hyper-prior models with Monte Carlo Markov Chain and Gibbs sampling algorithms are used to estimate the model parameters and the hidden state variables. We apply the proposed Hierarchical Bayesian state space models to multiple tissues (liver, skeletal muscle, and kidney) Affymetrix time course data sets following corticosteroid (CS) drug administration. Both simulation and real data analysis results show that the genomic changes over time and gene-gene interaction in response to CS treatment can be well captured by the proposed models. The proposed dynamic Hierarchical Bayesian state space modeling approaches could be expanded and applied to other large scale genomic data, such as next generation sequence (NGS) combined with real time and time varying electronic health record (EHR) for more comprehensive and robust systematic and network based analysis in order to transform big biomedical data into predictions and diagnostics for precision medicine and personalized healthcare with better decision making and patient outcomes.

  13. Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces

    Science.gov (United States)

    Zutz, Amelia Marie

    Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.

  14. Brain dynamics of post-task resting state are influenced by expertise: Insights from baseball players.

    Science.gov (United States)

    Muraskin, Jordan; Dodhia, Sonam; Lieberman, Gregory; Garcia, Javier O; Verstynen, Timothy; Vettel, Jean M; Sherwin, Jason; Sajda, Paul

    2016-12-01

    Post-task resting state dynamics can be viewed as a task-driven state where behavioral performance is improved through endogenous, non-explicit learning. Tasks that have intrinsic value for individuals are hypothesized to produce post-task resting state dynamics that promote learning. We measured simultaneous fMRI/EEG and DTI in Division-1 collegiate baseball players and compared to a group of controls, examining differences in both functional and structural connectivity. Participants performed a surrogate baseball pitch Go/No-Go task before a resting state scan, and we compared post-task resting state connectivity using a seed-based analysis from the supplementary motor area (SMA), an area whose activity discriminated players and controls in our previous results using this task. Although both groups were equally trained on the task, the experts showed differential activity in their post-task resting state consistent with motor learning. Specifically, we found (1) differences in bilateral SMA-L Insula functional connectivity between experts and controls that may reflect group differences in motor learning, (2) differences in BOLD-alpha oscillation correlations between groups suggests variability in modulatory attention in the post-task state, and (3) group differences between BOLD-beta oscillations that may indicate cognitive processing of motor inhibition. Structural connectivity analysis identified group differences in portions of the functionally derived network, suggesting that functional differences may also partially arise from variability in the underlying white matter pathways. Generally, we find that brain dynamics in the post-task resting state differ as a function of subject expertise and potentially result from differences in both functional and structural connectivity. Hum Brain Mapp 37:4454-4471, 2016. © 2016 The Authors Human Brain Mapping Published by Wiley Periodicals, Inc. © 2016 The Authors Human Brain Mapping Published by Wiley Periodicals

  15. The finite state projection approach to analyze dynamics of heterogeneous populations

    Science.gov (United States)

    Johnson, Rob; Munsky, Brian

    2017-06-01

    Population modeling aims to capture and predict the dynamics of cell populations in constant or fluctuating environments. At the elementary level, population growth proceeds through sequential divisions of individual cells. Due to stochastic effects, populations of cells are inherently heterogeneous in phenotype, and some phenotypic variables have an effect on division or survival rates, as can be seen in partial drug resistance. Therefore, when modeling population dynamics where the control of growth and division is phenotype dependent, the corresponding model must take account of the underlying cellular heterogeneity. The finite state projection (FSP) approach has often been used to analyze the statistics of independent cells. Here, we extend the FSP analysis to explore the coupling of cell dynamics and biomolecule dynamics within a population. This extension allows a general framework with which to model the state occupations of a heterogeneous, isogenic population of dividing and expiring cells. The method is demonstrated with a simple model of cell-cycle progression, which we use to explore possible dynamics of drug resistance phenotypes in dividing cells. We use this method to show how stochastic single-cell behaviors affect population level efficacy of drug treatments, and we illustrate how slight modifications to treatment regimens may have dramatic effects on drug efficacy.

  16. Eco-innovation Dynamics at a Large State-Owned Wind Turbine Manufacture in China

    DEFF Research Database (Denmark)

    Yang, Yan; YIN, Shoujun

    This paper discloses the learning process and stakeholder relations in eco-innovation dynamics at a large state-owned wind turbine manufacture in China in the past 7 years. Based on an understanding of eco-innovation and eco-innovation dynamics, we propose an analytical framework of eco-innovatio......This paper discloses the learning process and stakeholder relations in eco-innovation dynamics at a large state-owned wind turbine manufacture in China in the past 7 years. Based on an understanding of eco-innovation and eco-innovation dynamics, we propose an analytical framework of eco......-innovation dynamics from a multi-perspective of learning, triple helix and path dependence. We find that, in case company’s developing wind turbine business: (1) individual and collective learning were characterized by a Do-Use-Interact mode in product innovation and assembly procedure innovation and diverse learning...... approaches were employed; (2)its product development, marketing strategy and stakeholder relations were considerably affected by central government and local government on policies, directives, regulations; (3) co-R&D with foreign companies provided it an important learning platform on product development...

  17. Alternative Stable States, Coral Reefs, and Smooth Dynamics with a Kick.

    Science.gov (United States)

    Ippolito, Stephen; Naudot, Vincent; Noonburg, Erik G

    2016-03-01

    We consider a computer simulation, which was found to be faithful to time series data for Caribbean coral reefs, and an analytical model to help understand the dynamics of the simulation. The analytical model is a system of ordinary differential equations (ODE), and the authors claim this model demonstrates the existence of alternative stable states. The existence of an alternative stable state should consider a sudden shift in coral and macroalgae populations, while the grazing rate remains constant. The results of such shifts, however, are often confounded by changes in grazing rate. Although the ODE suggest alternative stable states, the ODE need modification to explicitly account for shifts or discrete events such as hurricanes. The goal of this paper will be to study the simulation dynamics through a simplified analytical representation. We proceed by modifying the original analytical model through incorporating discrete changes into the ODE. We then analyze the resulting dynamics and their bifurcations with respect to changes in grazing rate and hurricane frequency. In particular, a "kick" enabling the ODE to consider impulse events is added. Beyond adding a "kick" we employ the grazing function that is suggested by the simulation. The extended model was fit to the simulation data to support its use and predicts the existence cycles depending nonlinearly on grazing rates and hurricane frequency. These cycles may bring new insights into consideration for reef health, restoration and dynamics.

  18. Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

    Science.gov (United States)

    Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

    2018-05-01

    Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

  19. Pseudomonas aeruginosa cytochrome c551 denaturation by five systematic urea derivatives that differ in the alkyl chain length.

    Science.gov (United States)

    Kobayashi, Shinya; Fujii, Sotaro; Koga, Aya; Wakai, Satoshi; Matubayasi, Nobuyuki; Sambongi, Yoshihiro

    2017-07-01

    Reversible denaturation of Pseudomonas aeruginosa cytochrome c 551 (PAc 551 ) could be followed using five systematic urea derivatives that differ in the alkyl chain length, i.e. urea, N-methylurea (MU), N-ethylurea (EU), N-propylurea (PU), and N-butylurea (BU). The BU concentration was the lowest required for the PAc 551 denaturation, those of PU, EU, MU, and urea being gradually higher. Furthermore, the accessible surface area difference upon PAc 551 denaturation caused by BU was found to be the highest, those by PU, EU, MU, and urea being gradually lower. These findings indicate that urea derivatives with longer alkyl chains are stronger denaturants. In this study, as many as five systematic urea derivatives could be applied for the reversible denaturation of a single protein, PAc 551 , for the first time, and the effects of the alkyl chain length on protein denaturation were systematically verified by means of thermodynamic parameters.

  20. Phagocytosis by macrophages mediated by receptors for denatured proteins - dependence on tyrosine protein kinases

    Directory of Open Access Journals (Sweden)

    M.R. Hespanhol

    2002-03-01

    Full Text Available Previous studies have demonstrated that some components of the leukocyte cell membrane, CR3 (Mac-1, CD11b/CD18 and p150/95, are able to bind to denatured proteins. Thus, it is of interest to know which effector functions of these cells can be triggered by these receptors when they interact with particles or surfaces covered with denatured proteins. In the present study we analyzed their possible role as mediators of phagocytosis of red cells covered with denatured bovine serum albumin (BSA by mouse peritoneal macrophages. We observed that a macrophages are able to recognize (bind to these red cells, b this interaction can be inhibited by denatured BSA in the fluid phase, c there is no phagocytosis of these particles by normal macrophages, d phagocytosis mediated by denatured BSA can be, however, effectively triggered in inflammatory macrophages induced by glycogen or in macrophages activated in vivo with LPS, and e this phagocytic capacity is strongly dependent on the activity of tyrosine protein kinases in its signal transduction pathway, as demonstrated by using three kinds of enzyme inhibitors (genistein, quercetin and herbimycin A.

  1. Drying and denaturation characteristics of whey protein isolate in the presence of lactose and trehalose.

    Science.gov (United States)

    Haque, M Amdadul; Chen, Jie; Aldred, Peter; Adhikari, Benu

    2015-06-15

    The denaturation kinetics of whey protein isolate (WPI), in the presence and absence of lactose and trehalose, was quantified in a convective air-drying environment. Single droplets of WPI, WPI-lactose and WPI-trehalose were dried in conditioned air (2.5% RH, 0.5m/s air velocity) at two temperatures (65°C and 80°C) for 500s. The initial solid concentration of these solutions was 10% (w/v) in all the samples. Approximately 68% of WPI was denatured when it was dried in the absence of sugars. Addition of 20% trehalose prevented the irreversible denaturation of WPI at both temperatures. Thirty percent lactose was required to prevent denaturation of WPI at 65°C and the same amount of lactose protected only 70% of WPI from denaturation at 80°C. The secondary structures of WPI were found to be altered by the drying-induced stresses, even in the presence of 20% trehalose and 30% lactose. Copyright © 2014 Elsevier Ltd. All rights reserved.

  2. Neutronics calculations for denatured molten salt reactors: Assessing resource requirements and proliferation-risk attributes

    International Nuclear Information System (INIS)

    Ahmad, Ali; McClamrock, Edward B.; Glaser, Alexander

    2015-01-01

    Highlights: • We study the proliferation-risk and resource attributes of denatured MSRs. • MSRs offer significantly better resource efficiency compared to light-water reactors. • Denatured single-fluid MSRs reactors offer promising non-proliferation attributes. - Abstract: Molten salt reactors (MSRs) are often advocated as a radical but worthwhile alternative to traditional reactor concepts based on solid fuels. This article builds upon the existing research into MSRs to model and simulate the operation of thorium-fueled single-fluid and two-fluid reactors. The analysis is based on neutronics calculations and focuses on denatured MSR systems. Resource utilization and basic proliferation-risk attributes are compared to those of standard light-water reactors. Depending on specific design choices, even fully denatured reactors could reduce uranium and enrichment requirements by a factor of 3–4. Overall, denatured single-fluid designs appear as the most promising candidate technology minimizing both design complexity and overall proliferation risks despite being somewhat less attractive from the perspective of resource utilization

  3. Chaotic Dynamics Mediates Brain State Transitions, Driven by Changes in Extracellular Ion Concentrations

    DEFF Research Database (Denmark)

    Rasmussen, Rune; H. Jensen, Mogens; L. Heltberg, Mathias

    2017-01-01

    Previous studies have suggested that changes in extracellular ion concentrations initiate the transition from an activity state that characterizes sleep in cortical neurons to states that characterize wakeful- ness. However, because neuronal activity and extra- cellular ion concentrations...... are interdependent, isolating their unique roles during sleep-wake transitions is not possible in vivo. Here, we extend the Averaged-Neuron model and demonstrate that, although changes in extracellular ion concentrations occur concurrently, decreasing the conductance of calcium-dependent potassium channels initiates...... the transition from sleep to wakefulness. We find that sleep is governed by stable, self-sustained oscillations in neuronal firing patterns, whereas the quiet awake state and active awake state are both governed by irregular oscillations and chaotic dynamics; transitions between these separable awake states...

  4. Collisional approach to dynamics of resonance atomic states in an external field

    International Nuclear Information System (INIS)

    Urnov, A.M.; Uskov, D.B.

    1993-01-01

    The following aspects of the dynamics of an atomic state in an external stationary field are assessed: (i) the rearrangement problem; (ii) the description of the appropriate final-channel wavefunctions; (iii) the analytical properties of the transition amplitude into the continuum. The rearrangement problem was solved by the introduction of the effective Hamiltonian, the eigenstates of which include both the initial state and final states ('modified states of continuum spectrum' MSCS) which describe the potential part of the exact wavefunction of the scattering problem. It is shown that the amplitude of decay and transition into MSCS as functions of time have an exact representation as a sum of resonance terms defined by a set of resonance states and the matrix elements of the shift R-matrix operator. (author)

  5. Experimental validation of a thermodynamic boiler model under steady state and dynamic conditions

    International Nuclear Information System (INIS)

    Carlon, Elisa; Verma, Vijay Kumar; Schwarz, Markus; Golicza, Laszlo; Prada, Alessandro; Baratieri, Marco; Haslinger, Walter; Schmidl, Christoph

    2015-01-01

    Highlights: • Laboratory tests on two commercially available pellet boilers. • Steady state and a dynamic load cycle tests. • Pellet boiler model calibration based on data registered in stationary operation. • Boiler model validation with reference to both stationary and dynamic operation. • Validated model suitable for coupled simulation of building and heating system. - Abstract: Nowadays dynamic building simulation is an essential tool for the design of heating systems for residential buildings. The simulation of buildings heated by biomass systems, first of all needs detailed boiler models, capable of simulating the boiler both as a stand-alone appliance and as a system component. This paper presents the calibration and validation of a boiler model by means of laboratory tests. The chosen model, i.e. TRNSYS “Type 869”, has been validated for two commercially available pellet boilers of 6 and 12 kW nominal capacities. Two test methods have been applied: the first is a steady state test at nominal load and the second is a load cycle test including stationary operation at different loads as well as transient operation. The load cycle test is representative of the boiler operation in the field and characterises the boiler’s stationary and dynamic behaviour. The model had been calibrated based on laboratory data registered during stationary operation at different loads and afterwards it was validated by simulating both the stationary and the dynamic tests. Selected parameters for the validation were the heat transfer rates to water and the water temperature profiles inside the boiler and at the boiler outlet. Modelling results showed better agreement with experimental data during stationary operation rather than during dynamic operation. Heat transfer rates to water were predicted with a maximum deviation of 10% during the stationary operation, and a maximum deviation of 30% during the dynamic load cycle. However, for both operational regimes the

  6. A study on dynamic model of steady-state visual evoked potentials.

    Science.gov (United States)

    Zhang, Shangen; Han, Xu; Chen, Xiaogang; Wang, Yijun; Gao, Shangkai; Gao, Xiaorong

    2018-04-04

    Significant progress has been made in the past two decades to considerably improve the performance of steady-state visual evoked potential (SSVEP)-based brain-computer interface (BCI). However, there are still some unsolved problems that may help us to improve BCI performance, one of which is that our understanding of the dynamic process of SSVEP is still superficial, especially for the transient-state response. This study introduced an antiphase stimulation method (antiphase: phase 0/π), which can simultaneously separate and extract SSVEP and event-related potential (ERP) signals from EEG, and eliminate the interference of ERP to SSVEP. Based on the SSVEP signals obtained by the antiphase stimulation method, the envelope of SSVEP was extracted by the Hilbert transform, and the dynamic model of SSVEP was quantitatively studied by mathematical modeling. The step response of a second-order linear system was used to fit the envelope of SSVEP, and its characteristics were represented by four parameters with physical and physiological meanings: one was amplitude related, one was latency related and two were frequency related. This study attempted to use pre-stimulation paradigms to modulate the dynamic model parameters, and quantitatively analyze the results by applying the dynamic model to further explore the pre-stimulation methods that had the potential to improve BCI performance. The results showed that the dynamic model had good fitting effect with SSVEP under three pre-stimulation paradigms. The test results revealed that the parameters of SSVEP dynamic models could be modulated by the pre-stimulation baseline luminance, and the gray baseline luminance pre-stimulation obtained the highest performance. This study proposed a dynamic model which was helpful to understand and utilize the transient characteristics of SSVEP. This study also found that pre-stimulation could be used to adjust the parameters of SSVEP model, and had the potential to improve the performance

  7. Monitoring conformational dynamics with solid-state R1ρ experiments

    International Nuclear Information System (INIS)

    Quinn, Caitlin M.; McDermott, Ann E.

    2009-01-01

    A new application of solid-state rotating frame (R 1ρ ) relaxation experiments to observe conformational dynamics is presented. Studies on a model compound, dimethyl sulfone (DMS), show that R 1ρ relaxation due to reorientation of a chemical shift anisotropy (CSA) tensor undergoing chemical exchange can be used to monitor slow-to-intermediate timescale conformational exchange processes. Control experiments used d 6 -DMS and alanine to confirm that the technique is monitoring reorientation of the CSA tensor rather than dipolar interactions or methyl group rotation. The application of this method to proteins could represent a new site-specific probe of conformational dynamics

  8. Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.

    Science.gov (United States)

    Fačkovec, B; Vanden-Eijnden, E; Wales, D J

    2015-07-28

    A method is derived to coarse-grain the dynamics of complex molecular systems to a Markov jump process (MJP) describing how the system jumps between cells that fully partition its state space. The main inputs are relaxation times for each pair of cells, which are shown to be robust with respect to positioning of the cell boundaries. These relaxation times can be calculated via molecular dynamics simulations performed in each cell separately and are used in an efficient estimator for the rate matrix of the MJP. The method is illustrated through applications to Sinai billiards and a cluster of Lennard-Jones discs.

  9. Projective Synchronization of Chaotic Discrete Dynamical Systems via Linear State Error Feedback Control

    Directory of Open Access Journals (Sweden)

    Baogui Xin

    2015-04-01

    Full Text Available A projective synchronization scheme for a kind of n-dimensional discrete dynamical system is proposed by means of a linear feedback control technique. The scheme consists of master and slave discrete dynamical systems coupled by linear state error variables. A kind of novel 3-D chaotic discrete system is constructed, to which the test for chaos is applied. By using the stability principles of an upper or lower triangular matrix, two controllers for achieving projective synchronization are designed and illustrated with the novel systems. Lastly some numerical simulations are employed to validate the effectiveness of the proposed projective synchronization scheme.

  10. A Generalized Dynamic Composition Algorithm of Weighted Finite State Transducers for Large Vocabulary Speech Recognition

    OpenAIRE

    Cheng, Octavian; Dines, John; Magimai.-Doss, Mathew

    2006-01-01

    We propose a generalized dynamic composition algorithm of weighted finite state transducers (WFST), which avoids the creation of non-coaccessible paths, performs weight look-ahead and does not impose any constraints to the topology of the WFSTs. Experimental results on Wall Street Journal (WSJ1) 20k-word trigram task show that at 17\\% WER (moderately-wide beam width), the decoding time of the proposed approach is about 48\\% and 65\\% of the other two dynamic composition approaches. In comparis...

  11. The magnetic flux dynamics in the critical state of one-dimensional discrete superconductor

    International Nuclear Information System (INIS)

    Ginzburg, S.L.; Nakin, A.V.; Savitskaya, N.E.

    2006-01-01

    We give a theoretical description of avalanche-like dynamics of magnetic flux in the critical state of discrete superconductors using a one-dimensional model of a multijunction SQUID. We show that the system under consideration demonstrates the self-organized criticality. The avalanches of vortices manifest themselves as jumps of the total magnetic flux in the sample. The sizes of these jumps have a power-law distribution. We argue that similarities in the behavior of discrete and usual type-II superconductors allows to extend our results for description of avalanche-like dynamics in type-II superconductors with strong pinning

  12. Dynamic Portfolio Optimization with Transaction Costs and State-Dependent Drift

    DEFF Research Database (Denmark)

    Palczewski, Jan; Poulsen, Rolf; Schenk-Hoppe, Klaus Reiner

    2015-01-01

    The problem of dynamic portfolio choice with transaction costs is often addressed by constructing a Markov Chain approximation of the continuous time price processes. Using this approximation, we present an efficient numerical method to determine optimal portfolio strategies under time- and state......-dependent drift and proportional transaction costs. This scenario arises when investors have behavioral biases or the actual drift is unknown and needs to be estimated. Our numerical method solves dynamic optimal portfolio problems with an exponential utility function for time-horizons of up to 40 years....... It is applied to measure the value of information and the loss from transaction costs using the indifference principle....

  13. Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution

    Science.gov (United States)

    Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

    2017-06-01

    A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

  14. Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

    Science.gov (United States)

    Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

    2017-06-07

    A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

  15. Protecting unknown two-qubit entangled states by nesting Uhrig's dynamical decoupling sequences

    International Nuclear Information System (INIS)

    Mukhtar, Musawwadah; Soh, Wee Tee; Saw, Thuan Beng; Gong, Jiangbin

    2010-01-01

    Future quantum technologies rely heavily on good protection of quantum entanglement against environment-induced decoherence. A recent study showed that an extension of Uhrig's dynamical decoupling (UDD) sequence can (in theory) lock an arbitrary but known two-qubit entangled state to the Nth order using a sequence of N control pulses [Mukhtar et al., Phys. Rev. A 81, 012331 (2010)]. By nesting three layers of explicitly constructed UDD sequences, here we first consider the protection of unknown two-qubit states as superposition of two known basis states, without making assumptions of the system-environment coupling. It is found that the obtained decoherence suppression can be highly sensitive to the ordering of the three UDD layers and can be remarkably effective with the correct ordering. The detailed theoretical results are useful for general understanding of the nature of controlled quantum dynamics under nested UDD. As an extension of our three-layer UDD, it is finally pointed out that a completely unknown two-qubit state can be protected by nesting four layers of UDD sequences. This work indicates that when UDD is applicable (e.g., when the environment has a sharp frequency cutoff and when control pulses can be taken as instantaneous pulses), dynamical decoupling using nested UDD sequences is a powerful approach for entanglement protection.

  16. Double light-cone dynamics establish thermal states in integrable 1D Bose gases

    Science.gov (United States)

    Langen, T.; Schweigler, T.; Demler, E.; Schmiedmayer, J.

    2018-02-01

    We theoretically investigate the non-equilibrium dynamics in a quenched pair of one-dimensional Bose gases with density imbalance. We describe the system using its low-energy effective theory, the Luttinger liquid model. In this framework the system shows strictly integrable relaxation dynamics via dephasing of its approximate many-body eigenstates. In the balanced case, this leads to the well-known light-cone-like establishment of a prethermalized state, which can be described by a generalized Gibbs ensemble. In the imbalanced case the integrable dephasing leads to a state that, counter-intuitively, closely resembles a thermal equilibrium state. The approach to this state is characterized by two separate light-cone dynamics with distinct characteristic velocities. This behavior is a result of the fact that in the imbalanced case observables are not aligned with the conserved quantities of the integrable system. We discuss a concrete experimental realization to study this effect using matterwave interferometry and many-body revivals on an atom chip.

  17. Valley dynamics of intravalley and intervalley multiexcitonic states in monolayer WS2

    Science.gov (United States)

    Fu, Jiyong; Bezerra, Andre; Qu, Fanyao

    2018-03-01

    We present a comprehensive model comprising of a complete set of rate equations, which account for charge transfer among multiexcitonic channels including excitons, trions, and biexcitons, to investigate valley (locked with spin) dynamics in monolayer WS2. The steady-state photoluminescence (PL) spectra, underlying the laser power dependence of excitonic populations, are also determined. Our computed PL for all excitonic states agrees with the experimental data of Paradisanos et al. [Appl. Phys. Lett. 110, 193102 (2017), 10.1063/1.4983285]. We find that the relative weight of PL, stemmed from different excitonic channels, strongly depends on the laser power even under dynamical conditions. Remarkably, the biexciton channel, having the weakest PL intensity at low laser powers, tends to prevail in PL over other excitonic states as the power strengthens. In addition, by accounting for intervalley scatterings, which enable transfer of excitonic states from one valley to the other, we determine the valley polarization, which strongly depends on intervalley scatterings and the exciton generation rates in the two valleys. On the other hand, the valley polarization for all excitonic channels is found almost independent of the laser power, consistent with experimental measurements as well. Finally, the valley dynamics involving both intra- and intervalley trions is discussed. Our model and numerical outcome should be beneficial to experiments especially featuring the interplay of multiexcitonic channels in, e.g., elucidating experimental data, estimating central excitonic quantities including recombination times and transition rates, and in widening possible new experimental scopes.

  18. Dynamics of relaxation to a stationary state for interacting molecular motors

    Science.gov (United States)

    Gomes, Luiza V. F.; Kolomeisky, Anatoly B.

    2018-01-01

    Motor proteins are active enzymatic molecules that drive a variety of biological processes, including transfer of genetic information, cellular transport, cell motility and muscle contraction. It is known that these biological molecular motors usually perform their cellular tasks by acting collectively, and there are interactions between individual motors that specify the overall collective behavior. One of the fundamental issues related to the collective dynamics of motor proteins is the question if they function at stationary-state conditions. To investigate this problem, we analyze a relaxation to the stationary state for the system of interacting molecular motors. Our approach utilizes a recently developed theoretical framework, which views the collective dynamics of motor proteins as a totally asymmetric simple exclusion process of interacting particles, where interactions are taken into account via a thermodynamically consistent approach. The dynamics of relaxation to the stationary state is analyzed using a domain-wall method that relies on a mean-field description, which takes into account some correlations. It is found that the system quickly relaxes for repulsive interactions, while attractive interactions always slow down reaching the stationary state. It is also predicted that for some range of parameters the fastest relaxation might be achieved for a weak repulsive interaction. Our theoretical predictions are tested with Monte Carlo computer simulations. The implications of our findings for biological systems are briefly discussed.

  19. Excited-state dynamics of mononucleotides and DNA strands in a deep eutectic solvent.

    Science.gov (United States)

    Zhang, Yuyuan; de La Harpe, Kimberly; Hariharan, Mahesh; Kohler, Bern

    2018-04-17

    The photophysics of several mono- and oligonucleotides were investigated in a deep eutectic solvent for the first time. The solvent glyceline, prepared as a 1 : 2 mole ratio mixture of choline chloride and glycerol, was used to study excited-state deactivation in a non-aqueous solvent by the use of steady-state and time-resolved spectroscopy. DNA strands in glyceline retain the secondary structures that are present in aqueous solution to some degree, thus enabling a study of the effects of solvent properties on the excited states of stacked bases and stacked base pairs. The excited-state lifetime of the mononucleotide 5'-AMP in glyceline is 630 fs, or twice as long as in aqueous solution. Even slower relaxation is seen for 5'-TMP in glyceline, and a possible triplet state with a lifetime greater than 3 ns is observed. Circular dichroism spectra show that the single strand (dA)18 and the duplex d(AT)9·d(AT)9 adopt similar structures in glyceline and in aqueous solution. Despite having similar conformations in both solvents, femtosecond transient absorption experiments reveal striking changes in the dynamics. Excited-state decay and vibrational cooling generally take place more slowly in glyceline than in water. Additionally, the fraction of long-lived excited states in both oligonucleotide systems is lower in glyceline than in aqueous solution. For a DNA duplex, water is suggested to favor decay pathways involving intrastrand charge separation, while the deep eutectic solvent favors interstrand deactivation channels involving neutral species. Slower solvation dynamics in the viscous deep eutectic solvent may also play a role. These results demonstrate that the dynamics of excitations in stacked bases and stacked base pairs depend not only on conformation, but are also highly sensitive to the solvent.

  20. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  1. Excited-State Dynamics of Melamine and Its Lysine Derivative Investigated by Femtosecond Transient Absorption Spectroscopy

    Directory of Open Access Journals (Sweden)

    Yuyuan Zhang

    2016-11-01

    Full Text Available Melamine may have been an important prebiotic information carrier, but its excited-state dynamics, which determine its stability under UV radiation, have never been characterized. The ability of melamine to withstand the strong UV radiation present on the surface of the early Earth is likely to have affected its abundance in the primordial soup. Here, we studied the excited-state dynamics of melamine (a proto-nucleobase and its lysine derivative (a proto-nucleoside using the transient absorption technique with a UV pump, and UV and infrared probe pulses. For melamine, the excited-state population decays by internal conversion with a lifetime of 13 ps without coupling significantly to any photochemical channels. The excited-state lifetime of the lysine derivative is slightly longer (18 ps, but the dominant deactivation pathway is otherwise the same as for melamine. In both cases, the vast majority of excited molecules return to the electronic ground state on the aforementioned time scales, but a minor population is trapped in a long-lived triplet state.

  2. General three-state model with biased population replacement: Analytical solution and application to language dynamics

    Science.gov (United States)

    Colaiori, Francesca; Castellano, Claudio; Cuskley, Christine F.; Loreto, Vittorio; Pugliese, Martina; Tria, Francesca

    2015-01-01

    Empirical evidence shows that the rate of irregular usage of English verbs exhibits discontinuity as a function of their frequency: the most frequent verbs tend to be totally irregular. We aim to qualitatively understand the origin of this feature by studying simple agent-based models of language dynamics, where each agent adopts an inflectional state for a verb and may change it upon interaction with other agents. At the same time, agents are replaced at some rate by new agents adopting the regular form. In models with only two inflectional states (regular and irregular), we observe that either all verbs regularize irrespective of their frequency, or a continuous transition occurs between a low-frequency state, where the lemma becomes fully regular, and a high-frequency one, where both forms coexist. Introducing a third (mixed) state, wherein agents may use either form, we find that a third, qualitatively different behavior may emerge, namely, a discontinuous transition in frequency. We introduce and solve analytically a very general class of three-state models that allows us to fully understand these behaviors in a unified framework. Realistic sets of interaction rules, including the well-known naming game (NG) model, result in a discontinuous transition, in agreement with recent empirical findings. We also point out that the distinction between speaker and hearer in the interaction has no effect on the collective behavior. The results for the general three-state model, although discussed in terms of language dynamics, are widely applicable.

  3. Nonsurgical Transurethral Radiofrequency Collagen Denaturation: Results at Three Years after Treatment

    Directory of Open Access Journals (Sweden)

    Denise M. Elser

    2011-01-01

    Full Text Available Objective. To assess treatment efficacy and quality of life in women with stress urinary incontinence 3 years after treatment with nonsurgical transurethral radiofrequency collagen denaturation. Methods. This prospective study included 139 women with stress urinary incontinence due to bladder outlet hypermobility. Radiofrequency collagen denaturation was performed using local anesthesia in an office setting. Assessments included incontinence quality of life (I-QOL and urogenital distress inventory (UDI-6 instruments. Results. In total, 139 women were enrolled and 136 women were treated (mean age, 47 years. At 36 months, intent-to-treat analysis (n=139 revealed significant improvements in quality of life. Mean I-QOL score improved 17 points from baseline (P=.0004, while mean UDI-6 score improved (decreased 19 points (P=.0005. Conclusions. Transurethral collagen denaturation is a low-risk, office-based procedure that results in durable quality-of-life improvements in a significant proportion of women for as long as 3 years.

  4. Intrinsic alterations in the partial molar volume on the protein denaturation: surficial Kirkwood-Buff approach.

    Science.gov (United States)

    Yu, Isseki; Takayanagi, Masayoshi; Nagaoka, Masataka

    2009-03-19

    The partial molar volume (PMV) of the protein chymotrypsin inhibitor 2 (CI2) was calculated by all-atom MD simulation. Denatured CI2 showed almost the same average PMV value as that of native CI2. This is consistent with the phenomenological question of the protein volume paradox. Furthermore, using the surficial Kirkwood-Buff approach, spatial distributions of PMV were analyzed as a function of the distance from the CI2 surface. The profiles of the new R-dependent PMV indicate that, in denatured CI2, the reduction in the solvent electrostatic interaction volume is canceled out mainly by an increment in thermal volume in the vicinity of its surface. In addition, the PMV of the denatured CI2 was found to increase in the region in which the number density of water atoms is minimum. These results provide a direct and detailed picture of the mechanism of the protein volume paradox suggested by Chalikian et al.

  5. Denaturing of plutonium by transmutation of minor-actinides for enhancement of proliferation resistance

    International Nuclear Information System (INIS)

    Sagara, Hiroshi; Saito, Masaki; Peryoga, Yoga; Ezoubtchenko, Alexey; Takivayev, Alan

    2005-01-01

    Feasibility study for the plutonium denaturing by utilizing minor-actinide transmutation in light water reactors has been performed. And the intrinsic feature of proliferation resistance of plutonium has been discussed based on IAEA's publication and Kessler's proposal. The analytical results show that not only 238 Pu but also other plutonium isotopes with even-mass-number have very important role for denaturing of plutonium due to their relatively large critical mass and noticeably high spontaneous fission neutron generation. With the change of the minor-actinide doping ratio in U-Pu mix oxide fuel and moderator to fuel ratio, it is found that the reactor-grade plutonium from conventional light water reactors can be denatured to satisfy the proliferation resistance criterion based on the Kessler's proposal but not to be sufficient for the criterion based on IAEA's publication. It has been also confirmed that all the safety coefficients take negative value throughout the irradiation. (author)

  6. Detection of human DNA polymorphisms with a simplified denaturing gradient gel electrophoresis technique

    International Nuclear Information System (INIS)

    Noll, W.W.; Collins, M.

    1987-01-01

    Single base pair differences between otherwise identical DNA molecules can result in altered melting behavior detectable by denaturing gradient gel electrophoresis. The authors have developed a simplified procedure for using denaturing gradient gel electrophoresis to detect base pair changes in genomic DNA. Genomic DNA is digested with restriction enzymes and hybridized in solution to labeled single-stranded probe DNA. The excess probe is then hybridized to complementary phage M13 template DNA, and the reaction mixture is electrophoresed on a denaturing gradient gel. Only the genomic DNA probe hybrids migrate into the gel. Differences in hybrid mobility on the gel indicate base pair changes in the genomic DNA. They have used this technique to identify two polymorphic sites within a 1.2-kilobase region of human chromosome 20. This approach should greatly facilitate the identification of DNA polymorphisms useful for gene linkage studies and the diagnosis of genetic diseases

  7. A Beddoes-Leishman type dynamic stall model in state-space and indicial formulations

    DEFF Research Database (Denmark)

    Hansen, M.H.; Gaunaa, Mac; Aagaard Madsen, Helge

    2004-01-01

    This report contains a description of a Beddoes-Leishman type dynamic stall model in both a state-space and an indicial function formulation. The model predicts the unsteady aerodynamic forces and moment on an airfoil section undergoing arbitrary motionin heave, lead-lag, and pitch. The model...... features, such as overshoot of the lift, in the stall region. The linearized model is shown to give identicalresults to the full model for small amplitude oscillations. Furthermore, it is shown that the response of finite thichkness airfoils can be reproduced to a high accuracy by the use of specific...... is carried out by comparing the response of the model with inviscid solutions and observing the general behavior of the model using known airfoil data as input. Theproposed dynamic model gives results identical to inviscid solutions within the attached-flow region; and it exhibits the expected dynamic...

  8. Quantum recurrence and fractional dynamic localization in ac-driven perfect state transfer Hamiltonians

    International Nuclear Information System (INIS)

    Longhi, Stefano

    2014-01-01

    Quantum recurrence and dynamic localization are investigated in a class of ac-driven tight-binding Hamiltonians, the Krawtchouk quantum chain, which in the undriven case provides a paradigmatic Hamiltonian model that realizes perfect quantum state transfer and mirror inversion. The equivalence between the ac-driven single-particle Krawtchouk Hamiltonian H -hat (t) and the non-interacting ac-driven bosonic junction Hamiltonian enables to determine in a closed form the quasi energy spectrum of H -hat (t) and the conditions for exact wave packet reconstruction (dynamic localization). In particular, we show that quantum recurrence, which is predicted by the general quantum recurrence theorem, is exact for the Krawtchouk quantum chain in a dense range of the driving amplitude. Exact quantum recurrence provides perfect wave packet reconstruction at a frequency which is fractional than the driving frequency, a phenomenon that can be referred to as fractional dynamic localization

  9. The efficacy of denaturing actinide elements as a means of decreasing materials attractiveness

    Energy Technology Data Exchange (ETDEWEB)

    Hase, K.R.; Bathke, C.G. [Los Alamos National Laboratory: P.O. Box 1663, Los Alamos, NM 87545 (United States); Ebbinghaus, B.B.; Sleaford, B.W.; Robel, M. [Lawrence Livermore National Laboratory: P.O. Box 808, Livermore, CA 94551 (United States); Collins, B.A.; Prichard, A.W. [Pacific Northwest National Laboratory: P.O. Box 999, Richland, WA 99352 (United States)

    2013-07-01

    This study considers the concept of denaturing as applied to the actinide elements present in spent fuel as a means to reduce materials attractiveness. Highly attractive materials generally have low values of bare critical mass, heat content, and dose. To denature an attractive element, its spent-fuel isotopic composition (isotopic vector) is intentionally modified by introducing sufficient quantities of a significantly less attractive isotope to dilute the concentration of a highly attractive isotope so that the overall attractiveness of the element is reduced. The authors used FOM (Figure of Merit) formula as the material attractiveness metric for their parametric determination of the attractiveness of the Pu and U. Materials attractiveness needs to be considered in three distinct phases in the process to construct a nuclear explosive device (NED): the acquisition phase, processing phase, and utilization phase. The results show that denaturing uranium with {sup 238}U is actually an effective means of reducing the attractiveness. For uranium with a large minority of {sup 235}U, a mixture of 80% {sup 238}U to 20% {sup 235}U is required to reduce the attractiveness to low. For uranium with a large concentration of {sup 233}U, a mixture of 88% {sup 238}U to 12% {sup 233}U is required to reduce the attractiveness to low. The results also show that denaturing plutonium with {sup 238}Pu is less effective than denaturing uranium with {sup 238}U. Using {sup 238}Pu as the denaturing agent would require 80% or more by mass in order to reduce the attractiveness to low. No amount of {sup 240}Pu is enough to reduce the plutonium attractiveness below medium. The combination of {sup 238}Pu and {sup 240}Pu would require approximately 70% {sup 238}Pu and 25% {sup 240}Pu by mass to reduce the plutonium attractiveness to low.

  10. The efficacy of denaturing actinide elements as a means of decreasing materials attractiveness

    International Nuclear Information System (INIS)

    Hase, K.R.; Bathke, C.G.; Ebbinghaus, B.B.; Sleaford, B.W.; Robel, M.; Collins, B.A.; Prichard, A.W.

    2013-01-01

    This study considers the concept of denaturing as applied to the actinide elements present in spent fuel as a means to reduce materials attractiveness. Highly attractive materials generally have low values of bare critical mass, heat content, and dose. To denature an attractive element, its spent-fuel isotopic composition (isotopic vector) is intentionally modified by introducing sufficient quantities of a significantly less attractive isotope to dilute the concentration of a highly attractive isotope so that the overall attractiveness of the element is reduced. The authors used FOM (Figure of Merit) formula as the material attractiveness metric for their parametric determination of the attractiveness of the Pu and U. Materials attractiveness needs to be considered in three distinct phases in the process to construct a nuclear explosive device (NED): the acquisition phase, processing phase, and utilization phase. The results show that denaturing uranium with 238 U is actually an effective means of reducing the attractiveness. For uranium with a large minority of 235 U, a mixture of 80% 238 U to 20% 235 U is required to reduce the attractiveness to low. For uranium with a large concentration of 233 U, a mixture of 88% 238 U to 12% 233 U is required to reduce the attractiveness to low. The results also show that denaturing plutonium with 238 Pu is less effective than denaturing uranium with 238 U. Using 238 Pu as the denaturing agent would require 80% or more by mass in order to reduce the attractiveness to low. No amount of 240 Pu is enough to reduce the plutonium attractiveness below medium. The combination of 238 Pu and 240 Pu would require approximately 70% 238 Pu and 25% 240 Pu by mass to reduce the plutonium attractiveness to low

  11. State Anxiety and Nonlinear Dynamics of Heart Rate Variability in Students.

    Science.gov (United States)

    Dimitriev, Dimitriy A; Saperova, Elena V; Dimitriev, Aleksey D

    2016-01-01

    Clinical and experimental research studies have demonstrated that the emotional experience of anxiety impairs heart rate variability (HRV) in humans. The present study investigated whether changes in state anxiety (SA) can also modulate nonlinear dynamics of heart rate. A group of 96 students volunteered to participate in the study. For each student, two 5-minute recordings of beat intervals (RR) were performed: one during a rest period and one just before a university examination, which was assumed to be a real-life stressor. Nonlinear analysis of HRV was performed. The Spielberger's State-Trait Anxiety Inventory was used to assess the level of SA. Before adjusting for heart rate, a Wilcoxon matched pairs test showed significant decreases in Poincaré plot measures, entropy, largest Lyapunov exponent (LLE), and pointwise correlation dimension (PD2), and an increase in the short-term fractal-like scaling exponent of detrended fluctuation analysis (α1) during the exam session, compared with the rest period. A Pearson analysis indicated significant negative correlations between the dynamics of SA and Poincaré plot axes ratio (SD1/SD2), and between changes in SA and changes in entropy measures. A strong negative correlation was found between the dynamics of SA and LLE. A significant positive correlation was found between the dynamics of SA and α1. The decreases in Poincaré plot measures (SD1, complex correlation measure), entropy measures, and LLE were still significant after adjusting for heart rate. Corrected α1 was increased during the exam session. As before, the dynamics of adjusted LLE was significantly correlated with the dynamics of SA. The qualitative increase in SA during academic examination was related to the decrease in the complexity and size of the Poincaré plot through a reduction of both the interbeat interval and its variation.

  12. Age-Related Decline in the Variation of Dynamic Functional Connectivity: A Resting State Analysis

    Directory of Open Access Journals (Sweden)

    Yuanyuan Chen

    2017-06-01

    Full Text Available Normal aging is typically characterized by abnormal resting-state functional connectivity (FC, including decreasing connectivity within networks and increasing connectivity between networks, under the assumption that the FC over the scan time was stationary. In fact, the resting-state FC has been shown in recent years to vary over time even within minutes, thus showing the great potential of intrinsic interactions and organization of the brain. In this article, we assumed that the dynamic FC consisted of an intrinsic dynamic balance in the resting brain and was altered with increasing age. Two groups of individuals (N = 36, ages 20–25 for the young group; N = 32, ages 60–85 for the senior group were recruited from the public data of the Nathan Kline Institute. Phase randomization was first used to examine the reliability of the dynamic FC. Next, the variation in the dynamic FC and the energy ratio of the dynamic FC fluctuations within a higher frequency band were calculated and further checked for differences between groups by non-parametric permutation tests. The results robustly showed modularization of the dynamic FC variation, which declined with aging; moreover, the FC variation of the inter-network connections, which mainly consisted of the frontal-parietal network-associated and occipital-associated connections, decreased. In addition, a higher energy ratio in the higher FC fluctuation frequency band was observed in the senior group, which indicated the frequency interactions in the FC fluctuations. These results highly supported the basis of abnormality and compensation in the aging brain and might provide new insights into both aging and relevant compensatory mechanisms.

  13. State Anxiety and Nonlinear Dynamics of Heart Rate Variability in Students.

    Directory of Open Access Journals (Sweden)

    Dimitriy A Dimitriev

    Full Text Available Clinical and experimental research studies have demonstrated that the emotional experience of anxiety impairs heart rate variability (HRV in humans. The present study investigated whether changes in state anxiety (SA can also modulate nonlinear dynamics of heart rate.A group of 96 students volunteered to participate in the study. For each student, two 5-minute recordings of beat intervals (RR were performed: one during a rest period and one just before a university examination, which was assumed to be a real-life stressor. Nonlinear analysis of HRV was performed. The Spielberger's State-Trait Anxiety Inventory was used to assess the level of SA.Before adjusting for heart rate, a Wilcoxon matched pairs test showed significant decreases in Poincaré plot measures, entropy, largest Lyapunov exponent (LLE, and pointwise correlation dimension (PD2, and an increase in the short-term fractal-like scaling exponent of detrended fluctuation analysis (α1 during the exam session, compared with the rest period. A Pearson analysis indicated significant negative correlations between the dynamics of SA and Poincaré plot axes ratio (SD1/SD2, and between changes in SA and changes in entropy measures. A strong negative correlation was found between the dynamics of SA and LLE. A significant positive correlation was found between the dynamics of SA and α1. The decreases in Poincaré plot measures (SD1, complex correlation measure, entropy measures, and LLE were still significant after adjusting for heart rate. Corrected α1 was increased during the exam session. As before, the dynamics of adjusted LLE was significantly correlated with the dynamics of SA.The qualitative increase in SA during academic examination was related to the decrease in the complexity and size of the Poincaré plot through a reduction of both the interbeat interval and its variation.

  14. Dynamic tunneling force microscopy for characterizing electronic trap states in non-conductive surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wang, R.; Williams, C. C., E-mail: clayton@physics.utah.edu [Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 (United States)

    2015-09-15

    Dynamic tunneling force microscopy (DTFM) is a scanning probe technique for real space mapping and characterization of individual electronic trap states in non-conductive films with atomic scale spatial resolution. The method is based upon the quantum mechanical tunneling of a single electron back and forth between a metallic atomic force microscopy tip and individual trap states in completely non-conducting surface. This single electron shuttling is measured by detecting the electrostatic force induced on the probe tip at the shuttling frequency. In this paper, the physical basis for the DTFM method is unfolded through a physical model and a derivation of the dynamic tunneling signal as a function of several experimental parameters is shown. Experimental data are compared with the theoretical simulations, showing quantitative consistency and verifying the physical model used. The experimental system is described and representative imaging results are shown.

  15. Robust control of uncertain dynamic systems a linear state space approach

    CERN Document Server

    Yedavalli, Rama K

    2014-01-01

    This textbook aims to provide a clear understanding of the various tools of analysis and design for robust stability and performance of uncertain dynamic systems. In model-based control design and analysis, mathematical models can never completely represent the “real world” system that is being modeled, and thus it is imperative to incorporate and accommodate a level of uncertainty into the models. This book directly addresses these issues from a deterministic uncertainty viewpoint and focuses on the interval parameter characterization of uncertain systems. Various tools of analysis and design are presented in a consolidated manner. This volume fills a current gap in published works by explicitly addressing the subject of control of dynamic systems from linear state space framework, namely using a time-domain, matrix-theory based approach. This book also: Presents and formulates the robustness problem in a linear state space model framework Illustrates various systems level methodologies with examples and...

  16. Dynamics of State-Society relationship in education in Veracruz, Mexico

    Directory of Open Access Journals (Sweden)

    Felipe Hevia

    2017-01-01

    Full Text Available There is interest in analyzing participation in Mexico. Through the case study of education, the objective is to analyze different patterns of relationship between society and State beyond institutional devices. The methodology is mixed: we applied focus groups and interviews, a questionnaire to school boards (N = 127 was applied, databases petitions to the authorities (N = 2783 and newspaper notes (N = 1326 were built. The results describe three dynamics of relationship between society and State: 1 regulated participation, which is expressed in the performance of the School Councils of Social Participation, 2 particularistic relations, which are based on finding a direct relationship between citizen-authority through petitions and applications, and 3 contentious-disruptive relationships characterized by protest actions. The effects of these dynamics are discussed, in terms of reproducing the asymmetries of power and building differentiated response capabilities by the government, and a research agenda is proposed.

  17. Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State.

    Science.gov (United States)

    Bruner, Adam; Hernandez, Samuel; Mauger, François; Abanador, Paul M; LaMaster, Daniel J; Gaarde, Mette B; Schafer, Kenneth J; Lopata, Kenneth

    2017-09-07

    We investigate the ability of time-dependent density functional theory (TDDFT) to capture attosecond valence electron dynamics resulting from sudden X-ray ionization of a core electron. In this special case the initial state can be constructed unambiguously, allowing for a simple test of the accuracy of the dynamics. The response following nitrogen K-edge ionization in nitrosobenzene shows excellent agreement with fourth-order algebraic diagrammatic construction (ADC(4)) results, suggesting that a properly chosen initial state allows TDDFT to adequately capture attosecond charge migration. Visualizing hole motion using an electron localization picture (ELF), we provide an intuitive chemical interpretation of the charge migration as a superposition of Lewis dot resonance structures.

  18. Electron momentum spectroscopy of aniline taking account of nuclear dynamics in the initial electronic ground state

    International Nuclear Information System (INIS)

    Farasat, M; Golzan, M M; Shojaei, S H R; Morini, F; Deleuze, M S

    2016-01-01

    The electronic structure, electron binding energy spectrum and (e, 2e) momentum distributions of aniline have been theoretically predicted at an electron impact energy of 1.500 keV on the basis of Born–Oppenheimer molecular dynamical simulations, in order to account for thermally induced nuclear motions in the initial electronic ground state. Most computed momentum profiles are rather insensitive to thermally induced alterations of the molecular structure, with the exception of the profiles corresponding to two ionization bands at electron binding energies comprised between ∼10.0 and ∼12.0 eV (band C) and between ∼16.5 and ∼20.0 eV (band G). These profiles are found to be strongly influenced by nuclear dynamics in the electronic ground state, especially in the low momentum region. The obtained results show that thermal averaging smears out most generally the spectral fingerprints that are induced by nitrogen inversion. (paper)

  19. AIRLINE ITINERARY CHOICE IN A DYNAMIC SUPPLY ENVIRONMENT: RESULTS FROM A STATED PREFERENCE SURVEY

    Directory of Open Access Journals (Sweden)

    Uzi Freund-Feinstei

    2017-12-01

    Full Text Available This paper investigates the choice of airline itineraries in dynamic settings using a tailored stated preference survey. The paper hypothesizes that airline itinerary choice is not a one-time event, but a continuous process during a certain time frame. Consumers can choose either to purchase an itinerary, deferring choice up to the end of the sales period, or completely declining the purchase. Understanding such consumers’ behavior is specifically relevant to the tourism industry, where firms are extensively utilizing internet websites to offer their products (e.g., airline tickets, hotel rooms to consumers. The paper describes the stated preference survey with real itineraries of various airlines on medium and long-haul routes. Choice sets are composed with dynamic and static variables and socio-economic variables. Questionnaires were distributed electronically among various groups of respondents, yielding a sample of 914 persons. Results show that (i itinerary choice deferring takes place, with differences between tourists and business-travelers, (ii the decision whether to defer choice is affected by dynamically changing variables and by the length of each respondent’s allocated choice period, and (iii the proposed methodology is adequate for investigating choice in dynamic settings and thus indicating its potential for further research in transportation planning and in tourism.

  20. On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

    Science.gov (United States)

    Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

    2012-09-30

    We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

  1. Metastable states and quasicycles in a stochastic Wilson-Cowan model of neuronal population dynamics

    KAUST Repository

    Bressloff, Paul C.

    2010-11-03

    We analyze a stochastic model of neuronal population dynamics with intrinsic noise. In the thermodynamic limit N→∞, where N determines the size of each population, the dynamics is described by deterministic Wilson-Cowan equations. On the other hand, for finite N the dynamics is described by a master equation that determines the probability of spiking activity within each population. We first consider a single excitatory population that exhibits bistability in the deterministic limit. The steady-state probability distribution of the stochastic network has maxima at points corresponding to the stable fixed points of the deterministic network; the relative weighting of the two maxima depends on the system size. For large but finite N, we calculate the exponentially small rate of noise-induced transitions between the resulting metastable states using a Wentzel-Kramers- Brillouin (WKB) approximation and matched asymptotic expansions. We then consider a two-population excitatory or inhibitory network that supports limit cycle oscillations. Using a diffusion approximation, we reduce the dynamics to a neural Langevin equation, and show how the intrinsic noise amplifies subthreshold oscillations (quasicycles). © 2010 The American Physical Society.

  2. Dynamical behaviors of inter-out-of-equilibrium state intervals in Korean futures exchange markets

    Science.gov (United States)

    Lim, Gyuchang; Kim, SooYong; Kim, Kyungsik; Lee, Dong-In; Scalas, Enrico

    2008-05-01

    A recently discovered feature of financial markets, the two-phase phenomenon, is utilized to categorize a financial time series into two phases, namely equilibrium and out-of-equilibrium states. For out-of-equilibrium states, we analyze the time intervals at which the state is revisited. The power-law distribution of inter-out-of-equilibrium state intervals is shown and we present an analogy with discrete-time heat bath dynamics, similar to random Ising systems. In the mean-field approximation, this model reduces to a one-dimensional multiplicative process. By varying global and local model parameters, the relevance between volatilities in financial markets and the interaction strengths between agents in the Ising model are investigated and discussed.

  3. Dynamics of injection locking in a solid-state laser with intracavity second-harmonic generation

    International Nuclear Information System (INIS)

    Zolotoverkh, I I; Lariontsev, E G

    2000-01-01

    The dynamics of oscillation in a solid-state laser with intracavity second-harmonic generation under the influence of an external signal at the second-harmonic frequency injected into its cavity in the presence of feedback at the double frequency is theoretically studied. Boundaries of the regions of injection locking for three stationary laser states differing in the nonlinear phase incursion caused by radiation conversion into the second harmonic are found. Relaxation oscillations in the stationary state of injection locking are studied. It is shown that the second relaxation frequency, which is related to phase perturbations of the second harmonic and perturbations of the phase difference of waves in a nonlinear crystal, is excited in a single-mode solid-state laser in addition to the fundamental frequency of relaxation oscillations. Conditions are found under which relaxation oscillations at the second relaxation frequency are excited. (lasers)

  4. Collective spin correlations and entangled state dynamics in coupled quantum dots

    Science.gov (United States)

    Maslova, N. S.; Arseyev, P. I.; Mantsevich, V. N.

    2018-02-01

    Here we demonstrate that the dynamics of few-electron states in a correlated quantum-dot system coupled to an electronic reservoir is governed by the symmetry properties of the total system leading to the collective behavior of all the electrons. Time evolution of two-electron states in a correlated double quantum dot after coupling to the reservoir has been analyzed by means of kinetic equations for pseudoparticle occupation numbers with constraint on possible physical states. It was revealed that the absolute value of the spin correlation function and the degree of entanglement for two-electron states could considerably increase after coupling to the reservoir. The obtained results demonstrate the possibility of a controllable tuning of both the spin correlation function and the concurrence value in a coupled quantum-dot system by changing of the gate voltage applied to the barrier separating the dots.

  5. Complement-fixing antibodies against denatured HLA and MICA antigens are associated with antibody mediated rejection.

    Science.gov (United States)

    Cai, Junchao; Terasaki, Paul I; Zhu, Dong; Lachmann, Nils; Schönemann, Constanze; Everly, Matthew J; Qing, Xin

    2016-02-01

    We have found antibodies against denatured HLA class I antigens in the serum of allograft recipients which were not significantly associated with graft failure. It is unknown whether transplant recipients also have denatured HLA class II and MICA antibodies. The effects of denatured HLA class I, class II, and MICA antibodies on long-term graft outcome were further investigated based on their ability to fix complement c1q. In this 4-year retrospective cohort study, post-transplant sera from 975 kidney transplant recipients were tested for antibodies against denatured HLA/MICA antigens and these antibodies were further classified based on their ability to fix c1q. Thirty percent of patients had antibodies against denatured HLA class I, II, or MICA antigens. Among them, 8.5% and 21.5% of all patients had c1q-fixing and non c1q-fixing antibodies respectively. There was no significant difference on graft survival between patients with or without antibodies against denatured HLA/MICA. However, when these antibodies were further classified according to their ability to fix c1q, patients with c1q-fixing antibodies had a significantly lower graft survival rate than patients without antibodies or patients with non c1q-fixing antibodies (p=0.008). In 169 patients who lost renal grafts, 44% of them had c1q-fixing antibodies against denatured HLA/MICA antigens, which was significantly higher than that in patients with functioning renal transplants (25%, pantibodies were more significantly associated with graft failure caused by AMR (72.73%) or mixed AMR/CMR (61.9%) as compared to failure due to CMR (35.3%) or other causes (39.2%) (p=0.026). Transplant recipients had antibodies against denatured HLA class I, II, and MICA antigens. However, only c1q-fixing antibodies were associated with graft failure which was related to antibody mediated rejection. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Shape mixing dynamics in the low-lying states of proton-rich Kr isotopes

    International Nuclear Information System (INIS)

    Sato, Koichi; Hinohara, Nobuo

    2011-01-01

    We study the oblate-prolate shape mixing in the low-lying states of proton-rich Kr isotopes using the five-dimensional quadrupole collective Hamiltonian. The collective Hamiltonian is derived microscopically by means of the CHFB (constrained Hartree-Fock-Bogoliubov) + Local QRPA (quasiparticle random phase approximation) method, which we have developed recently on the basis of the adiabatic self-consistent collective coordinate method. The results of the numerical calculation show the importance of large-amplitude collective vibrations in the triaxial shape degree of freedom and rotational effects on the oblate-prolate shape mixing dynamics in the low-lying states of these isotopes.

  7. Dynamic functional connectivity analysis reveals transient states of dysconnectivity in schizophrenia

    Directory of Open Access Journals (Sweden)

    E. Damaraju

    2014-01-01

    Full Text Available Schizophrenia is a psychotic disorder characterized by functional dysconnectivity or abnormal integration between distant brain regions. Recent functional imaging studies have implicated large-scale thalamo-cortical connectivity as being disrupted in patients. However, observed connectivity differences in schizophrenia have been inconsistent between studies, with reports of hyperconnectivity and hypoconnectivity between the same brain regions. Using resting state eyes-closed functional imaging and independent component analysis on a multi-site data that included 151 schizophrenia patients and 163 age- and gender matched healthy controls, we decomposed the functional brain data into 100 components and identified 47 as functionally relevant intrinsic connectivity networks. We subsequently evaluated group differences in functional network connectivity, both in a static sense, computed as the pairwise Pearson correlations between the full network time courses (5.4 minutes in length, and a dynamic sense, computed using sliding windows (44 s in length and k-means clustering to characterize five discrete functional connectivity states. Static connectivity analysis revealed that compared to healthy controls, patients show significantly stronger connectivity, i.e., hyperconnectivity, between the thalamus and sensory networks (auditory, motor and visual, as well as reduced connectivity (hypoconnectivity between sensory networks from all modalities. Dynamic analysis suggests that (1, on average, schizophrenia patients spend much less time than healthy controls in states typified by strong, large-scale connectivity, and (2, that abnormal connectivity patterns are more pronounced during these connectivity states. In particular, states exhibiting cortical–subcortical antagonism (anti-correlations and strong positive connectivity between sensory networks are those that show the group differences of thalamic hyperconnectivity and sensory hypoconnectivity

  8. Complex dynamics of a Holling type II prey-predator system with state feedback control

    International Nuclear Information System (INIS)

    Jiang Guirong; Lu Qishao; Qian Linning

    2007-01-01

    The complex dynamics of a Holling type II prey-predator system with impulsive state feedback control is studied in both theoretical and numerical ways. The sufficient conditions for the existence and stability of semi-trivial and positive periodic solutions are obtained by using the Poincare map and the analogue of the Poincare criterion. The qualitative analysis shows that the positive periodic solution bifurcates from the semi-trivial solution through a fold bifurcation. The bifurcation diagrams, Lyapunov exponents, and phase portraits are illustrated by an example, in which the chaotic solutions appear via a cascade of period-doubling bifurcations. The superiority of the state feedback control strategy is also discussed

  9. Estimating a theoretical model of state banking competition using a dynamic panel: the Brazilian case

    Directory of Open Access Journals (Sweden)

    Fábio A. Miessi Sanches

    2009-03-01

    Full Text Available In this paper we set up a model of regional banking competition based on Bresnahan (1982, Lau (1982 and Nakane (2002. The structural model is estimated using data from eight Brazilian states and a dynamic panel. The results show that on average the level of competition in the Brazilian banking system is high, even tough the null of perfect competition can be rejected at the usual significance levels. This result also prevails at the state level: Rio Grande do Sul, São Paulo, Rio de Janeiro, Pernambuco and Minas Gerais have high degree of competition.

  10. Intermittent Chaos in the Bray-Liebhafsky Oscillator. Dependence of Dynamic States on the Iodate Concentration

    Science.gov (United States)

    Bubanja, I. N.; Ivanović-Šašić, A.; Čupić, Ž.; Anić, S.; Kolar-Anić, Lj.

    2017-12-01

    Chaotic dynamic states with intermittent oscillations were generated in a Bray-Liebhafsky (BL) oscillatory reaction in an isothermal open reactor i.e., in the continuously-fed well-stirred tank reactor (CSTR) when the inflow concentration of potassium iodate was the control parameter. They are found between periodic oscillations obtained when [KIO3]0 4.10 × 10-2 M. It was shown that the most chaotic states obtained experimentally somewhere in the middle of this region are in high correlation with results obtained by means of largest Lyapunov exponents and phenomenological analysis based on the quantitative characteristics of intermittent oscillations.

  11. Bottom-up excited state dynamics of two cinnamate-based sunscreen filter molecules

    OpenAIRE

    Peperstraete, Yoann; Staniforth, Michael; Baker, Lewis A.; Rodrigues, Natércia D. N.; Cole-Filipiak, Neil C.; Quan, Wen-Dong; Stavros, Vasilios G.

    2016-01-01

    Methyl-E-4-methoxycinnamate (E-MMC) is a model chromophore of the commonly used commercial sunscreen agent, 2- ethylhexyl-E-4-methoxycinnamate (E-EHMC). In an effort to garner a molecular-level understanding of the photoprotection mechanisms in operation with E-EHMC, we have used time-resolved pump-probe spectroscopy to explore E-MMC’s and E-EHMC’s excited state dynamics upon UV-B photoexcitation to the S1 (11ππ*) state in both the gas- and solution-phase. In the gas-phase, our studies sugges...

  12. The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Borrelli, Raffaele, E-mail: raffaele.borrelli@unito.it [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)

    2016-12-20

    A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.

  13. Influence of operating conditions upon the dynamic steady-state performance of a switched reluctance motor

    International Nuclear Information System (INIS)

    Faiz, J.; Shafagh, E.

    1999-01-01

    In order to obtain more accurate predicted dynamic steady-state performance with shorter computation time, an available mathematical model is modified and presented. Using this modified model, performance of a typical switched reluctance motor under a wide range of variations of operating conditions is obtained and discussed. These include variations of speed, voltage, load and switching angle. The static test characteristics of the motor are carefully measured and measured flux-linkage data are then used to predict the steady-state performance

  14. Estimation of the Dynamic States of Synchronous Machines Using an Extended Particle Filter

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ning; Meng, Da; Lu, Shuai

    2013-11-11

    In this paper, an extended particle filter (PF) is proposed to estimate the dynamic states of a synchronous machine using phasor measurement unit (PMU) data. A PF propagates the mean and covariance of states via Monte Carlo simulation, is easy to implement, and can be directly applied to a non-linear system with non-Gaussian noise. The extended PF modifies a basic PF to improve robustness. Using Monte Carlo simulations with practical noise and model uncertainty considerations, the extended PF’s performance is evaluated and compared with the basic PF and an extended Kalman filter (EKF). The extended PF results showed high accuracy and robustness against measurement and model noise.

  15. The World Bank and Fragile States: Dynamics of Cooperation and Aid Structure

    Directory of Open Access Journals (Sweden)

    Solomatin A.

    2018-03-01

    Full Text Available The eradication of extreme poverty in fragile states is one of the central problems of global governance at the present time. Development of these states is hindered by instability, weak public and social institutions or ongoing conflicts and violence. The World Bank is a key partner of fragile states, which account for almost a third of the world’s population. This article is a continuation of research exploring the evolution of conceptual and practical approaches by the World Bank to cooperation with fragile states. Its methodology is based on a multilevel analysis of the securitization of foreign aid as proposed by J. Lind and J. Howell of the London School of Economics. The main focus of this examination is on the dynamics of the change of scale and structure of the World Bank’s aid to fragile states in comparison with global armed trends of providing aid to fragile states as well. This article concludes that statements about the priority of the Bank’s work in fragile states have not yet been realized in practice. The Bank remains committed to the standard approach to working with this group of recipients, which involves serious risks. The World Bank leans toward supporting projects in fragile states which increases volatility and reduces aid predictability. This trend undermines the development potentials of recipient states. Attention is drawn to political factors influencing aid flows to fragile states and particularly to the tendency of increasing the share of aid provided to fragile states through multi donor trust funds rather than through the mechanisms of the International Development Association (IDA. This trend indicates that the Bank is no longer a central point of aid distribution to the recipients, pointing to the lack of trust of donor states in the existing mechanisms and rules of aid distribution. It also reveals the expanding role of donors’ strategic interests in the process of choosing recipients of World Bank aid.

  16. Binary-State Dynamics on Complex Networks: Pair Approximation and Beyond

    Directory of Open Access Journals (Sweden)

    James P. Gleeson

    2013-04-01

    Full Text Available A wide class of binary-state dynamics on networks—including, for example, the voter model, the Bass diffusion model, and threshold models—can be described in terms of transition rates (spin-flip probabilities that depend on the number of nearest neighbors in each of the two possible states. High-accuracy approximations for the emergent dynamics of such models on uncorrelated, infinite networks are given by recently developed compartmental models or approximate master equations (AMEs. Pair approximations (PAs and mean-field theories can be systematically derived from the AME. We show that PA and AME solutions can coincide under certain circumstances, and numerical simulations confirm that PA is highly accurate in these cases. For monotone dynamics (where transitions out of one nodal state are impossible, e.g., susceptible-infected disease spread or Bass diffusion, PA and the AME give identical results for the fraction of nodes in the infected (active state for all time, provided that the rate of infection depends linearly on the number of infected neighbors. In the more general nonmonotone case, we derive a condition—that proves to be equivalent to a detailed balance condition on the dynamics—for PA and AME solutions to coincide in the limit t→∞. This equivalence permits bifurcation analysis, yielding explicit expressions for the critical (ferromagnetic or paramagnetic transition point of such dynamics, that is closely analogous to the critical temperature of the Ising spin model. Finally, the AME for threshold models of propagation is shown to reduce to just two differential equations and to give excellent agreement with numerical simulations. As part of this work, the Octave or Matlab code for implementing and solving the differential-equation systems is made available for download.

  17. Oregon State University Softball: Dynamic Visual Acuity Training for Improving Performance

    OpenAIRE

    Madsen, Bruce; Blair, Kyle

    2017-01-01

    Sports vision training involves eye focusing and movement workouts that center on the visual tracking of objects. The purpose of sports vision training is to improve performance in various sports by improving visual responses and processing, such as by lowering reaction times. In 2015, the Athletic Eye Institute started a sports vision-training program study with the Oregon State University Softball Team in the hopes of increasing the dynamic visual skills of their players. There were two aim...

  18. Energy cascades, excited state dynamics, and photochemistry in cob(III)alamins and ferric porphyrins.

    Science.gov (United States)

    Rury, Aaron S; Wiley, Theodore E; Sension, Roseanne J

    2015-03-17

    Porphyrins and the related chlorins and corrins contain a cyclic tetrapyrrole with the ability to coordinate an active metal center and to perform a variety of functions exploiting the oxidation state, reactivity, and axial ligation of the metal center. These compounds are used in optically activated applications ranging from light harvesting and energy conversion to medical therapeutics and photodynamic therapy to molecular electronics, spintronics, optoelectronic thin films, and optomagnetics. Cobalt containing corrin rings extend the range of applications through photolytic cleavage of a unique axial carbon-cobalt bond, permitting spatiotemporal control of drug delivery. The photochemistry and photophysics of cyclic tetrapyrroles are controlled by electronic relaxation dynamics including internal conversion and intersystem crossing. Typically the electronic excitation cascades through ring centered ππ* states, ligand to metal charge transfer (LMCT) states, metal to ligand charge transfer (MLCT) states, and metal centered states. Ultrafast transient absorption spectroscopy provides a powerful tool for the investigation of the electronic state dynamics in metal containing tetrapyrroles. The UV-visible spectrum is sensitive to the oxidation state, electronic configuration, spin state, and axial ligation of the central metal atom. Ultrashort broadband white light probes spanning the range from 270 to 800 nm, combined with tunable excitation pulses, permit the detailed unravelling of the time scales involved in the electronic energy cascade. State-of-the-art theoretical calculations provide additional insight required for precise assignment of the states. In this Account, we focus on recent ultrafast transient absorption studies of ferric porphyrins and corrin containing cob(III)alamins elucidating the electronic states responsible for ultrafast energy cascades, excited state dynamics, and the resulting photoreactivity or photostability of these compounds. Iron

  19. Elucidation of the relationships between H-bonding patterns and excited state dynamics in cyclovalone.

    Science.gov (United States)

    Lamperti, Marco; Maspero, Angelo; Tønnesen, Hanne H; Bondani, Maria; Nardo, Luca

    2014-08-28

    Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, which in turn should produce an enhanced phototoxicity. Indeed, although curcumin exhibits photosensitized antibacterial activity, this compound is characterized by very fast excited-state dynamics which limit its efficacy as a photosensitizer. In previous works we showed that the main non-radiative decay pathway of keto-enolic curcuminoids is through excited-state transfer of the enolic proton to the keto-oxygen. Another effective deactivation pathway involves an intermolecular charge transfer mechanism occurring at the phenyl rings, made possible by intramolecular H-bonding between the methoxy and the hydroxyl substituent. In this paper we present UV-Vis and IR absorption spectra data with the aim of elucidating the intramolecular charge distribution of this compound and its solvation patterns in different environments, with particular focus on solute-solvent H-bonding features. Moreover, we discuss steady state and time-resolved fluorescence data that aim at characterizing the excited-state dynamics of cyclovalone, and we compare its decay photophysics to that of curcumin. Finally, because during the characterization procedures we found evidence of very fast photodegradation of cyclovalone, its photostability in four organic solvents was studied by HPLC and the corresponding relative degradation rates were calculated.

  20. Elucidation of the Relationships between H-Bonding Patterns and Excited State Dynamics in Cyclovalone

    Directory of Open Access Journals (Sweden)

    Marco Lamperti

    2014-08-01

    Full Text Available Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, which in turn should produce an enhanced phototoxicity. Indeed, although curcumin exhibits photosensitized antibacterial activity, this compound is characterized by very fast excited-state dynamics which limit its efficacy as a photosensitizer. In previous works we showed that the main non-radiative decay pathway of keto-enolic curcuminoids is through excited-state transfer of the enolic proton to the keto-oxygen. Another effective deactivation pathway involves an intermolecular charge transfer mechanism occurring at the phenyl rings, made possible by intramolecular H-bonding between the methoxy and the hydroxyl substituent. In this paper we present UV-Vis and IR absorption spectra data with the aim of elucidating the intramolecular charge distribution of this compound and its solvation patterns in different environments, with particular focus on solute-solvent H-bonding features. Moreover, we discuss steady state and time-resolved fluorescence data that aim at characterizing the excited-state dynamics of cyclovalone, and we compare its decay photophysics to that of curcumin. Finally, because during the characterization procedures we found evidence of very fast photodegradation of cyclovalone, its photostability in four organic solvents was studied by HPLC and the corresponding relative degradation rates were calculated.

  1. Steady-state and dynamic models for particle engulfment during solidification

    Science.gov (United States)

    Tao, Yutao; Yeckel, Andrew; Derby, Jeffrey J.

    2016-06-01

    Steady-state and dynamic models are developed to study the physical mechanisms that determine the pushing or engulfment of a solid particle at a moving solid-liquid interface. The mathematical model formulation rigorously accounts for energy and momentum conservation, while faithfully representing the interfacial phenomena affecting solidification phase change and particle motion. A numerical solution approach is developed using the Galerkin finite element method and elliptic mesh generation in an arbitrary Lagrangian-Eulerian implementation, thus allowing for a rigorous representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We demonstrate that this model accurately computes the solidification interface shape while simultaneously resolving thin fluid layers around the particle that arise from premelting during particle engulfment. We reinterpret the significance of premelting via the definition an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. We also explore the complicated transient behaviors that underlie the steady states of this system and posit the significance of dynamical behavior on engulfment events for many systems. We critically examine the onset of engulfment by comparing our computational predictions to those obtained using the analytical model of Rempel and Worster [29]. We assert that, while the accurate calculation of van der Waals repulsive forces remains an open issue, the computational model developed here provides a clear benefit over prior models for computing particle drag forces and other phenomena needed for the faithful simulation of particle engulfment.

  2. Dynamic and quantitative method of analyzing service consistency evolution based on extended hierarchical finite state automata.

    Science.gov (United States)

    Fan, Linjun; Tang, Jun; Ling, Yunxiang; Li, Benxian

    2014-01-01

    This paper is concerned with the dynamic evolution analysis and quantitative measurement of primary factors that cause service inconsistency in service-oriented distributed simulation applications (SODSA). Traditional methods are mostly qualitative and empirical, and they do not consider the dynamic disturbances among factors in service's evolution behaviors such as producing, publishing, calling, and maintenance. Moreover, SODSA are rapidly evolving in terms of large-scale, reusable, compositional, pervasive, and flexible features, which presents difficulties in the usage of traditional analysis methods. To resolve these problems, a novel dynamic evolution model extended hierarchical service-finite state automata (EHS-FSA) is constructed based on finite state automata (FSA), which formally depict overall changing processes of service consistency states. And also the service consistency evolution algorithms (SCEAs) based on EHS-FSA are developed to quantitatively assess these impact factors. Experimental results show that the bad reusability (17.93% on average) is the biggest influential factor, the noncomposition of atomic services (13.12%) is the second biggest one, and the service version's confusion (1.2%) is the smallest one. Compared with previous qualitative analysis, SCEAs present good effectiveness and feasibility. This research can guide the engineers of service consistency technologies toward obtaining a higher level of consistency in SODSA.

  3. Availability modeling and optimization of dynamic multi-state series–parallel systems with random reconfiguration

    International Nuclear Information System (INIS)

    Li, Y.F.; Peng, R.

    2014-01-01

    Most studies on multi-state series–parallel systems focus on the static type of system architecture. However, it is insufficient to model many complex industrial systems having several operation phases and each requires a subset of the subsystems combined together to perform certain tasks. To bridge this gap, this study takes into account this type of dynamic behavior in the multi-state series–parallel system and proposes an analytical approach to calculate the system availability and the operation cost. In this approach, Markov process is used to model the dynamics of system phase changing and component state changing, Markov reward model is used to calculate the operation cost associated with the dynamics, and universal generating function (UGF) is used to build system availability function from the system phase model and the component models. Based upon these models, an optimization problem is formulated to minimize the total system cost with the constraint that system availability is greater than a desired level. The genetic algorithm is then applied to solve the optimization problem. The proposed modeling and solution procedures are illustrated on a system design problem modified from a real-world maritime oil transportation system

  4. Dynamic and Quantitative Method of Analyzing Service Consistency Evolution Based on Extended Hierarchical Finite State Automata

    Directory of Open Access Journals (Sweden)

    Linjun Fan

    2014-01-01

    Full Text Available This paper is concerned with the dynamic evolution analysis and quantitative measurement of primary factors that cause service inconsistency in service-oriented distributed simulation applications (SODSA. Traditional methods are mostly qualitative and empirical, and they do not consider the dynamic disturbances among factors in service’s evolution behaviors such as producing, publishing, calling, and maintenance. Moreover, SODSA are rapidly evolving in terms of large-scale, reusable, compositional, pervasive, and flexible features, which presents difficulties in the usage of traditional analysis methods. To resolve these problems, a novel dynamic evolution model extended hierarchical service-finite state automata (EHS-FSA is constructed based on finite state automata (FSA, which formally depict overall changing processes of service consistency states. And also the service consistency evolution algorithms (SCEAs based on EHS-FSA are developed to quantitatively assess these impact factors. Experimental results show that the bad reusability (17.93% on average is the biggest influential factor, the noncomposition of atomic services (13.12% is the second biggest one, and the service version’s confusion (1.2% is the smallest one. Compared with previous qualitative analysis, SCEAs present good effectiveness and feasibility. This research can guide the engineers of service consistency technologies toward obtaining a higher level of consistency in SODSA.

  5. 15NH/D-SOLEXSY experiment for accurate measurement of amide solvent exchange rates: application to denatured drkN SH3

    International Nuclear Information System (INIS)

    Chevelkov, Veniamin; Xue, Yi; Krishna Rao, D.; Forman-Kay, Julie D.; Skrynnikov, Nikolai R.

    2010-01-01

    Amide solvent exchange rates are regarded as a valuable source of information on structure/dynamics of unfolded (disordered) proteins. Proton-based saturation transfer experiments, normally used to measure solvent exchange, are known to meet some serious difficulties. The problems mainly arise from the need to (1) manipulate water magnetization and (2) discriminate between multiple magnetization transfer pathways that occur within the proton pool. Some of these issues are specific to unfolded proteins. For example, the compensation scheme used to cancel the Overhauser effect in the popular CLEANEX experiment is not designed for use with unfolded proteins. In this report we describe an alternative experimental strategy, where amide 15 N is used as a probe of solvent exchange. The experiment is performed in 50% H 2 O-50% D 2 O solvent and is based on the (HACACO)NH pulse sequence. The resulting spectral map is fully equivalent to the conventional HSQC. To fulfill its purpose, the experiment monitors the conversion of deuterated species, 15 N D , into protonated species, 15 N H , as effected by the solvent exchange. Conceptually, this experiment is similar to EXSY which prompted the name of 15 N H/D -SOLEXSY (SOLvent EXchange SpectroscopY). Of note, our experimental scheme, which relies on nitrogen rather than proton to monitor solvent exchange, is free of the complications described above. The developed pulse sequence was used to measure solvent exchange rates in the chemically denatured state of the drkN SH3 domain. The results were found to correlate well with the CLEANEX-PM data, r = 0.97, thus providing a measure of validation for both techniques. When the experimentally measured exchange rates are converted into protection factors, most of the values fall in the range 0.5-2, consistent with random-coil behavior. However, elevated values, ca. 5, are obtained for residues R38 and A39, as well as the side-chain indole of W36. This is surprising, given that high

  6. Systemic Case Formulation, Individualized Process Monitoring, and State Dynamics in a Case of Dissociative Identity Disorder.

    Science.gov (United States)

    Schiepek, Günter K; Stöger-Schmidinger, Barbara; Aichhorn, Wolfgang; Schöller, Helmut; Aas, Benjamin

    2016-01-01

    Objective: The aim of this case report is to demonstrate the feasibility of a systemic procedure (synergetic process management) including modeling of the idiographic psychological system and continuous high-frequency monitoring of change dynamics in a case of dissociative identity disorder. The psychotherapy was realized in a day treatment center with a female client diagnosed with borderline personality disorder (BPD) and dissociative identity disorder. Methods: A three hour long co-creative session at the beginning of the treatment period allowed for modeling the systemic network of the client's dynamics of cognitions, emotions, and behavior. The components (variables) of this idiographic system model (ISM) were used to create items for an individualized process questionnaire for the client. The questionnaire was administered daily through an internet-based monitoring tool (Synergetic Navigation System, SNS), to capture the client's individual change process continuously throughout the therapy and after-care period. The resulting time series were reflected by therapist and client in therapeutic feedback sessions. Results: For the client it was important to see how the personality states dominating her daily life were represented by her idiographic system model and how the transitions between each state could be explained and understood by the activating and inhibiting relations between the cognitive-emotional components of that system. Continuous monitoring of her cognitions, emotions, and behavior via SNS allowed for identification of important triggers, dynamic patterns, and psychological mechanisms behind seemingly erratic state fluctuations. These insights enabled a change in management of the dynamics and an intensified trauma-focused therapy. Conclusion: By making use of the systemic case formulation technique and subsequent daily online monitoring, client and therapist continuously refer to detailed visualizations of the mental and behavioral network and

  7. Systemic Case Formulation, Individualized Process Monitoring, and State Dynamics in a Case of Dissociative Identity Disorder.

    Directory of Open Access Journals (Sweden)

    Guenter Karl Schiepek

    2016-10-01

    Full Text Available Objective. The aim of this case report is to demonstrate the feasibility of a systemic procedure (synergetic process management including modeling of the idiographic psychological system and continuous high-frequency monitoring of change dynamics in a case of dissociative identity disorder. The psychotherapy was realized in a day treatment center with a female client diagnosed with borderline personality disorder (BPD and dissociative identity disorder. Methods. A three hour long co-creative session at the beginning of the treatment period allowed for modeling the systemic network of the client’s dynamics of cognitions, emotions, and behavior. The components (variables of this idiographic system model (ISM were used to create items for an individualized process questionnaire for the client. The questionnaire was administered daily through an internet-based monitoring tool (Synergetic Navigation System, SNS, to capture the client’s individual change process continuously throughout the therapy and after-care period. The resulting time series were reflected by therapist and client in therapeutic feedback sessions. Results. For the client it was important to see how the personality states dominating her daily life were represented by her idiographic system model and how the transitions between each state could be explained and understood by the activating and inhibiting relations between the cognitive-emotional components of that system. Continuous monitoring of her cognitions, emotions, and behavior via SNS allowed for identification of important triggers, dynamic patterns, and psychological mechanisms behind seemingly erratic state fluctuations. These insights enabled a change in management of the dynamics and an intensified trauma-focused therapy. Conclusion. By making use of the systemic case formulation technique and subsequent daily online monitoring, client and therapist continuously refer to detailed visualizations of the mental and

  8. Distinct retrosplenial cortex cell populations and their spike dynamics during ketamine-induced unconscious state.

    Directory of Open Access Journals (Sweden)

    Grace E Fox

    Full Text Available Ketamine is known to induce psychotic-like symptoms, including delirium and visual hallucinations. It also causes neuronal damage and cell death in the retrosplenial cortex (RSC, an area that is thought to be a part of high visual cortical pathways and at least partially responsible for ketamine's psychotomimetic activities. However, the basic physiological properties of RSC cells as well as their response to ketamine in vivo remained largely unexplored. Here, we combine a computational method, the Inter-Spike Interval Classification Analysis (ISICA, and in vivo recordings to uncover and profile excitatory cell subtypes within layers 2&3 and 5&6 of the RSC in mice within both conscious, sleep, and ketamine-induced unconscious states. We demonstrate two distinct excitatory principal cell sub-populations, namely, high-bursting excitatory principal cells and low-bursting excitatory principal cells, within layers 2&3, and show that this classification is robust over the conscious states, namely quiet awake, and natural unconscious sleep periods. Similarly, we provide evidence of high-bursting and low-bursting excitatory principal cell sub-populations within layers 5&6 that remained distinct during quiet awake and sleep states. We further examined how these subtypes are dynamically altered by ketamine. During ketamine-induced unconscious state, these distinct excitatory principal cell subtypes in both layer 2&3 and layer 5&6 exhibited distinct dynamics. We also uncovered different dynamics of local field potential under various brain states in layer 2&3 and layer 5&6. Interestingly, ketamine administration induced high gamma oscillations in layer 2&3 of the RSC, but not layer 5&6. Our results show that excitatory principal cells within RSC layers 2&3 and 5&6 contain multiple physiologically distinct sub-populations, and they are differentially affected by ketamine.

  9. Topology of sustainable management in dynamical Earth system models with desirable states

    Science.gov (United States)

    Heitzig, J.; Kittel, T.

    2015-03-01

    To keep the Earth system in a desirable region of its state space, such as the recently suggested "tolerable environment and development window", "planetary boundaries", or "safe (and just) operating space", one not only needs to understand the quantitative internal dynamics of the system and the available options for influencing it (management), but also the structure of the system's state space with regard to certain qualitative differences. Important questions are: which state space regions can be reached from which others with or without leaving the desirable region? Which regions are in a variety of senses "safe" to stay in when management options might break away, and which qualitative decision problems may occur as a consequence of this topological structure? In this article, as a complement to the existing literature on optimal control which is more focussed on quantitative optimization and is much applied in both the engineering and the integrated assessment literature, we develop a mathematical theory of the qualitative topology of the state space of a dynamical system with management options and desirable states. We suggest a certain terminology for the various resulting regions of the state space and perform a detailed formal classification of the possible states with respect to the possibility of avoiding or leaving the undesired region. Our results indicate that before performing some form of quantitative optimization, the sustainable management of the Earth system may require decisions of a more discrete type that come in the form of several dilemmata, e.g., choosing between eventual safety and uninterrupted desirability, or between uninterrupted safety and increasing flexibility. We illustrate the concepts and dilemmata with conceptual models from classical mechanics, climate science, ecology, economics, and coevolutionary Earth system modelling and discuss their potential relevance for the climate and sustainability debate.

  10. Estimating Dynamic Connectivity States in fMRI Using Regime-Switching Factor Models

    KAUST Repository

    Ting, Chee-Ming

    2017-12-06

    We consider the challenges in estimating state-related changes in brain connectivity networks with a large number of nodes. Existing studies use sliding-window analysis or time-varying coefficient models which are unable to capture both smooth and abrupt changes simultaneously, and rely on ad-hoc approaches to the high-dimensional estimation. To overcome these limitations, we propose a Markov-switching dynamic factor model which allows the dynamic connectivity states in functional magnetic resonance imaging (fMRI) data to be driven by lower-dimensional latent factors. We specify a regime-switching vector autoregressive (SVAR) factor process to quantity the time-varying directed connectivity. The model enables a reliable, data-adaptive estimation of change-points of connectivity regimes and the massive dependencies associated with each regime. We develop a three-step estimation procedure: 1) extracting the factors using principal component analysis, 2) identifying connectivity regimes in a low-dimensional subspace based on the factor-based SVAR model, 3) constructing high-dimensional state connectivity metrics based on the subspace estimates. Simulation results show that our estimator outperforms K-means clustering of time-windowed coefficients, providing more accurate estimate of time-evolving connectivity. It achieves percentage of reduction in mean squared error by 60% when the network dimension is comparable to the sample size. When applied to resting-state fMRI data, our method successfully identifies modular organization in resting-state networks in consistency with other studies. It further reveals changes in brain states with variations across subjects and distinct large-scale directed connectivity patterns across states.

  11. Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration.

    Science.gov (United States)

    Huang, Jinfeng; Zhu, Yali; Sun, Bin; Yao, Yuan; Liu, Junjun

    2016-03-01

    The protonation state of the Asp dyad is important as it can reveal enzymatic mechanisms, and the information this provides can be used in the development of drugs for proteins such as memapsin 2 (BACE-1), HIV-1 protease, and rennin. Conventional molecular dynamics (MD) simulations have been successfully used to determine the preferred protonation state of the Asp dyad. In the present work, we demonstrate that the results obtained from conventional MD simulations can be greatly influenced by the particular force field applied or the values used for control parameters. In principle, free-energy changes between possible protonation states can be used to determine the protonation state. We show that protonation state prediction by the thermodynamic integration (TI) method is insensitive to force field version or to the cutoff for calculating nonbonded interactions (a control parameter). In the present study, the protonation state of the Asp dyad predicted by TI calculations was the same regardless of the force field and cutoff value applied. Contrary to the intuition that conventional MD is more efficient, our results clearly show that the TI method is actually more efficient and more reliable for determining the protonation state of the Asp dyad.

  12. Imaging the equilibrium state and magnetization dynamics of partially built hard disk write heads

    Energy Technology Data Exchange (ETDEWEB)

    Valkass, R. A. J., E-mail: rajv202@ex.ac.uk; Yu, W.; Shelford, L. R.; Keatley, P. S.; Loughran, T. H. J.; Hicken, R. J. [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom); Cavill, S. A. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Department of Physics, University of York, Heslington, York YO10 5DD (United Kingdom); Laan, G. van der; Dhesi, S. S. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Bashir, M. A.; Gubbins, M. A. [Research and Development, Seagate Technology, 1 Disc Drive, Springtown Industrial Estate, Derry BT48 0BF (United Kingdom); Czoschke, P. J.; Lopusnik, R. [Recording Heads Operation, Seagate Technology, 7801 Computer Avenue South, Bloomington, Minnesota 55435 (United States)

    2015-06-08

    Four different designs of partially built hard disk write heads with a yoke comprising four repeats of NiFe (1 nm)/CoFe (50 nm) were studied by both x-ray photoemission electron microscopy (XPEEM) and time-resolved scanning Kerr microscopy (TRSKM). These techniques were used to investigate the static equilibrium domain configuration and the magnetodynamic response across the entire structure, respectively. Simulations and previous TRSKM studies have made proposals for the equilibrium domain configuration of similar structures, but no direct observation of the equilibrium state of the writers has yet been made. In this study, static XPEEM images of the equilibrium state of writer structures were acquired using x-ray magnetic circular dichroism as the contrast mechanism. These images suggest that the crystalline anisotropy dominates the equilibrium state domain configuration, but competition with shape anisotropy ultimately determines the stability of the equilibrium state. Dynamic TRSKM images were acquired from nominally identical devices. These images suggest that a longer confluence region may hinder flux conduction from the yoke into the pole tip: the shorter confluence region exhibits clear flux beaming along the symmetry axis, whereas the longer confluence region causes flux to conduct along one edge of the writer. The observed variations in dynamic response agree well with the differences in the equilibrium magnetization configuration visible in the XPEEM images, confirming that minor variations in the geometric design of the writer structure can have significant effects on the process of flux beaming.

  13. Reliability modelling and analysis of a multi-state element based on a dynamic Bayesian network

    Science.gov (United States)

    Li, Zhiqiang; Xu, Tingxue; Gu, Junyuan; Dong, Qi; Fu, Linyu

    2018-04-01

    This paper presents a quantitative reliability modelling and analysis method for multi-state elements based on a combination of the Markov process and a dynamic Bayesian network (DBN), taking perfect repair, imperfect repair and condition-based maintenance (CBM) into consideration. The Markov models of elements without repair and under CBM are established, and an absorbing set is introduced to determine the reliability of the repairable element. According to the state-transition relations between the states determined by the Markov process, a DBN model is built. In addition, its parameters for series and parallel systems, namely, conditional probability tables, can be calculated by referring to the conditional degradation probabilities. Finally, the power of a control unit in a failure model is used as an example. A dynamic fault tree (DFT) is translated into a Bayesian network model, and subsequently extended to a DBN. The results show the state probabilities of an element and the system without repair, with perfect and imperfect repair, and under CBM, with an absorbing set plotted by differential equations and verified. Through referring forward, the reliability value of the control unit is determined in different kinds of modes. Finally, weak nodes are noted in the control unit.

  14. SO(8) fermion dynamical symmetry and strongly correlated quantum Hall states in monolayer graphene

    Science.gov (United States)

    Wu, Lian-Ao; Murphy, Matthew; Guidry, Mike

    2017-03-01

    A formalism is presented for treating strongly correlated graphene quantum Hall states in terms of an SO(8) fermion dynamical symmetry that includes pairing as well as particle-hole generators. The graphene SO(8) algebra is isomorphic to an SO(8) algebra that has found broad application in nuclear physics, albeit with physically very different generators, and exhibits a strong formal similarity to SU(4) symmetries that have been proposed to describe high-temperature superconductors. The well-known SU(4) symmetry of quantum Hall ferromagnetism for single-layer graphene is recovered as one subgroup of SO(8), but the dynamical symmetry structure associated with the full set of SO(8) subgroup chains extends quantum Hall ferromagnetism and allows analytical many-body solutions for a rich set of collective states exhibiting spontaneously broken symmetry that may be important for the low-energy physics of graphene in strong magnetic fields. The SO(8) symmetry permits a natural definition of generalized coherent states that correspond to symmetry-constrained Hartree-Fock-Bogoliubov solutions, or equivalently a microscopically derived Ginzburg-Landau formalism, exhibiting the interplay between competing spontaneously broken symmetries in determining the ground state.

  15. Power system observability and dynamic state estimation for stability monitoring using synchrophasor measurements

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Kai; Qi, Junjian; Kang, Wei

    2016-08-01

    Growing penetration of intermittent resources such as renewable generations increases the risk of instability in a power grid. This paper introduces the concept of observability and its computational algorithms for a power grid monitored by the wide-area measurement system (WAMS) based on synchrophasors, e.g. phasor measurement units (PMUs). The goal is to estimate real-time states of generators, especially for potentially unstable trajectories, the information that is critical for the detection of rotor angle instability of the grid. The paper studies the number and siting of synchrophasors in a power grid so that the state of the system can be accurately estimated in the presence of instability. An unscented Kalman filter (UKF) is adopted as a tool to estimate the dynamic states that are not directly measured by synchrophasors. The theory and its computational algorithms are illustrated in detail by using a 9-bus 3-generator power system model and then tested on a 140-bus 48-generator Northeast Power Coordinating Council power grid model. Case studies on those two systems demonstrate the performance of the proposed approach using a limited number of synchrophasors for dynamic state estimation for stability assessment and its robustness against moderate inaccuracies in model parameters.

  16. Real-time dynamics of typical and untypical states in nonintegrable systems

    Science.gov (United States)

    Richter, Jonas; Jin, Fengping; De Raedt, Hans; Michielsen, Kristel; Gemmer, Jochen; Steinigeweg, Robin

    2018-05-01

    Understanding (i) the emergence of diffusion from truly microscopic principles continues to be a major challenge in experimental and theoretical physics. At the same time, isolated quantum many-body systems have experienced an upsurge of interest in recent years. Since in such systems the realization of a proper initial state is the only possibility to induce a nonequilibrium process, understanding (ii) the largely unexplored role of the specific realization is vitally important. Our work reports a substantial step forward and tackles the two issues (i) and (ii) in the context of typicality, entanglement as well as integrability and nonintegrability. Specifically, we consider the spin-1/2 XXZ chain, where integrability can be broken due to an additional next-nearest neighbor interaction, and study the real-time and real-space dynamics of nonequilibrium magnetization profiles for a class of pure states. Summarizing our main results, we show that signatures of diffusion for strong interactions are equally pronounced for the integrable and nonintegrable case. In both cases, we further find a clear difference between the dynamics of states with and without internal randomness. We provide an explanation of this difference by a detailed analysis of the local density of states.

  17. Fractals as macroscopic manifestation of squeezed coherent states and brain dynamics

    International Nuclear Information System (INIS)

    Vitiello, Giuseppe

    2012-01-01

    Recent results on the relation between self-similarity and squeezed coherent states are presented. I consider fractals which are generated iteratively according to a prescribed recipe, the so-called deterministic fractals. Fractal properties are incorporated in the framework of the theory of the entire analytical functions and deformed coherent states. Conversely, fractal properties of squeezed coherent states are recognized. This sheds some light on the understanding of the dynamical origin of fractals and their global nature emerging from local deformation processes. The self-similarity in brain background activity suggested by laboratory observations of power-law distributions of power spectral densities of electrocorticograms is also discussed and accounted in the frame of the dissipative many-body model of brain.

  18. Transport analysis of oscillatory state for plasma dynamics in helical plasmas

    International Nuclear Information System (INIS)

    Toda, S.; Itoh, K.

    2012-11-01

    In helical plasmas, two kinds of the oscillation for the plasma quantities are experimentally observed. Firstly, the limit cycle phenomena in the temporal evolution of the electrostatic potential, namely the electric pulsation, have been observed in the core region. The temporally self-generated oscillation of the radial electric field is shown as a simulation result in the core region. The dependence of the transition point for the radial electric field on the source is examined. Secondly, the density limit oscillation in the helical device was reported. To realize the oscillation phenomena at the density limit, the temporal evolution of the density profile is newly included in a simulation when the radiative loss is calculated in the edge region. Two stationary plasma states, where the transport loss or radiative loss is dominant in the edge region, are obtained. The dynamics of the plasma quantity is found to show the transition from the transport-dominated state to the radiation-dominated state. (author)

  19. Direct observation of TALE protein dynamics reveals a two-state search mechanism.

    Science.gov (United States)

    Cuculis, Luke; Abil, Zhanar; Zhao, Huimin; Schroeder, Charles M

    2015-06-01

    Transcription activator-like effector (TALE) proteins are a class of programmable DNA-binding proteins for which the fundamental mechanisms governing the search process are not fully understood. Here we use single-molecule techniques to directly observe TALE search dynamics along DNA templates. We find that TALE proteins are capable of rapid diffusion along DNA using a combination of sliding and hopping behaviour, which suggests that the TALE search process is governed in part by facilitated diffusion. We also observe that TALE proteins exhibit two distinct modes of action during the search process-a search state and a recognition state-facilitated by different subdomains in monomeric TALE proteins. Using TALE truncation mutants, we further demonstrate that the N-terminal region of TALEs is required for the initial non-specific binding and subsequent rapid search along DNA, whereas the central repeat domain is required for transitioning into the site-specific recognition state.

  20. Rapid mixing and short storage timescale in the magma dynamics of a steady-state volcano

    Science.gov (United States)

    Petrone, Chiara Maria; Braschi, Eleonora; Francalanci, Lorella; Casalini, Martina; Tommasini, Simone

    2018-06-01

    Steady-state volcanic activity implies equilibrium between the rate of magma replenishment and eruption of compositionally homogeneous magmas, lasting for tens to thousands of years in an open conduit system. The Present-day activity of Stromboli volcano (Aeolian Islands, Southern Italy) has long been recognised as typical of a steady-state volcano, with a shallow magmatic reservoir (highly porphyritic or hp-magma) continuously refilled by more mafic magma (with low phenocryst content or lp-magma) at a constant rate and accompanied by mixing, crystallisation and eruption. Our aim is to clarify the timescale and dynamics of the plumbing system at the establishment of the Present-day steady-state activity (volcanoes.

  1. Optimal dynamics for quantum-state and entanglement transfer through homogeneous quantum systems

    International Nuclear Information System (INIS)

    Banchi, L.; Apollaro, T. J. G.; Cuccoli, A.; Vaia, R.; Verrucchi, P.

    2010-01-01

    The capability of faithfully transmit quantum states and entanglement through quantum channels is one of the key requirements for the development of quantum devices. Different solutions have been proposed to accomplish such a challenging task, which, however, require either an ad hoc engineering of the internal interactions of the physical system acting as the channel or specific initialization procedures. Here we show that optimal dynamics for efficient quantum-state and entanglement transfer can be attained in generic quantum systems with homogeneous interactions by tuning the coupling between the system and the two attached qubits. We devise a general procedure to determine the optimal coupling, and we explicitly implement it in the case of a channel consisting of a spin-(1/2)XY chain. The quality of quantum-state and entanglement transfer is found to be very good and, remarkably, almost independent of the channel length.

  2. Unravelling the hydrophobicity of urea in water using thermodiffusion: implications for protein denaturation.

    Science.gov (United States)

    Niether, Doreen; Di Lecce, Silvia; Bresme, Fernando; Wiegand, Simone

    2018-01-03

    Urea is widely used as a protein denaturant in aqueous solutions. Experimental and computer simulation studies have shown that it dissolves in water almost ideally at high concentrations, introducing little disruption in the water hydrogen bonded structure. However, at concentrations of the order of 5 M or higher, urea induces denaturation in a wide range of proteins. The origin of this behaviour is not completely understood, but it is believed to stem from a balance between urea-protein and urea-water interactions, with urea becoming possibly hydrophobic at a specific concentration range. The small changes observed in the water structure make it difficult to connect the denaturation effects to the solvation properties. Here we show that the exquisite sensitivity of thermodiffusion to solute-water interactions allows the identification of the onset of hydrophobicity of urea-water mixtures. The hydrophobic behaviour is reflected in a sign reversal of the temperature dependent slope of the Soret coefficient, which is observed, both in experiments and non-equilibrium computer simulations at ∼5 M concentration of urea in water. This concentration regime corresponds to the one where abrupt changes in the denaturation of proteins are commonly observed. We show that the onset of hydrophobicity is intrinsically connected to the urea-water interactions. Our results allow us to identify correlations between the Soret coefficient and the partition coefficient, log P, hence establishing the thermodiffusion technique as a powerful approach to study hydrophobicity.

  3. Resistance to DNA denaturation in irradiated Chinese hamster V79 fibroblasts is linked to cell shape

    International Nuclear Information System (INIS)

    Olive, P.L.; Vanderbyl, S.; MacPhail, S.H.

    1991-01-01

    Exponentially growing Chinese hamster V79-171b lung fibroblasts seeded at high density on plastic (approximately 7 x 10(3) cells/cm2) flatten, elongate, and produce significant amounts of extracellular fibronectin. When lysed in weak alkali/high salt, the rate of DNA denaturation following exposure to ionizing radiation is exponential. Conversely, cells plated at low density (approximately 7 x 10(2) cells/cm2) on plastic are more rounded 24 h later, produce little extracellular fibronectin, and display unusual DNA denaturation kinetics after X-irradiation. DNA in these cells resists denaturation, as though constraints to DNA unwinding have developed. Cell doubling time and distribution of cells in the growth cycle are identical for both high and low density cultures as is cell survival in response to radiation damage. The connection between DNA conformation and cell shape was examined further in low density cultures grown in conditioned medium. Under these conditions, cells at low density were able to elongate, and DNA denaturation of low density cultures was identical to that of high density cultures. Conversely, cytochalasin D, which interferes with actin polymerization causing cells to round up and release fibronectin, allowed development of constraints in high density cultures. These results suggest that DNA conformation is sensitive to changes in cell shape which result when cells are grown in different environments. However, these changes in DNA conformation detected by the DNA unwinding assay do not appear to play a direct role in radiation-induced cell killing

  4. 27 CFR 20.178 - Marks and brands on containers of specially denatured spirits.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Marks and brands on... Dealers § 20.178 Marks and brands on containers of specially denatured spirits. (a) Required marks. Each... officer, or (2) Consist of a brand name, or consist of caution notices, or consist of other material...

  5. Isoenergic modification of whey protein structure by denaturation and crosslinking using transglutaminase

    DEFF Research Database (Denmark)

    Stender, Emil G. P.; Koutina, Glykeria; Almdal, Kristoffer

    2018-01-01

    Transglutaminase (TG) catalyzes formation of covalent bonds between lysine and glutamine side chains and has applications in manipulation of food structure. Physical properties of a whey protein mixture (SPC) denatured either at elevated pH or by heat-treatment and followed by TG catalyzed...

  6. [Inactivating Effect of Heat-Denatured Lysozyme on Murine Norovirus in Bread Fillings].

    Science.gov (United States)

    Takahashi, Michiko; Yasuda, Yuka; Takahashi, Hajime; Takeuchi, Akira; Kuda, Takashi; Kimura, Bon

    2018-01-01

    In this study, we investigated the viability of murine norovirus strain 1 (MNV-1), a surrogate for human norovirus, in bread fillings used for making stuffed buns and pastries. The inactivating effect of heat-denatured lysozyme, which was recently reported to have an antiviral effect, on MNV-1 contaminating the bread fillings was also examined. MNV-1 was inoculated into two types of fillings (chocolate cream, marmalade jam) at 4.5 log PFU/g, and the bread fillings were stored at 4℃ for 5 days. MNV-1 remained viable in the bread fillings during storage. However, addition of 1% heat-denatured lysozyme to the fillings resulted in a decrease of MNV-1 infectivity immediately after inoculation, in both fillings. On the fifth day of storage, MNV-1 infectivity was decreased by 1.2 log PFU/g in chocolate cream and by 0.9 log PFU/g in marmalade jam. Although the mechanism underlying the anti-norovirus effect of heat-denatured lysozyme has not been clarified, our results suggest that heat-denatured lysozyme can be used as an inactivating agent against norovirus in bread fillings.

  7. Improvement of fragment and primer selection for mutation detection by denaturing gradient gel electrophoresis

    NARCIS (Netherlands)

    Wu, Y; Hayes, VM; Osinga, J; Mulder, IM; Looman, MWG; Buys, CHCM; Hofstra, RMW

    1998-01-01

    Denaturing gradient gel electrophoresis (DGGE) is one of the most powerful methods for mutation detection currently available. For successful application the appropriate selection of PCR fragments and PCR primers is crucial. The sequence of interest should always be within the domain with the lowest

  8. Comparative analyses of amplicon migration behavior in differing denaturing gradient gel electrophoresis (DGGE) systems

    Science.gov (United States)

    Thornhill, D. J.; Kemp, D. W.; Sampayo, E. M.; Schmidt, G. W.

    2010-03-01

    Denaturing gradient gel electrophoresis (DGGE) is commonly utilized to identify and quantify microbial diversity, but the conditions required for different electrophoretic systems to yield equivalent results and optimal resolution have not been assessed. Herein, the influence of different DGGE system configuration parameters on microbial diversity estimates was tested using Symbiodinium, a group of marine eukaryotic microbes that are important constituents of coral reef ecosystems. To accomplish this, bacterial clone libraries were constructed and sequenced from cultured isolates of Symbiodinium for the ribosomal DNA internal transcribed spacer 2 (ITS2) region. From these, 15 clones were subjected to PCR with a GC clamped primer set for DGGE analyses. Migration behaviors of the resulting amplicons were analyzed using a range of conditions, including variation in the composition of the denaturing gradient, electrophoresis time, and applied voltage. All tests were conducted in parallel on two commercial DGGE systems, a C.B.S. Scientific DGGE-2001, and the Bio-Rad DCode system. In this context, identical nucleotide fragments exhibited differing migration behaviors depending on the model of apparatus utilized, with fragments denaturing at a lower gradient concentration and applied voltage on the Bio-Rad DCode system than on the C.B.S. Scientific DGGE-2001 system. Although equivalent PCR-DGGE profiles could be achieved with both brands of DGGE system, the composition of the denaturing gradient and application of electrophoresis time × voltage must be appropriately optimized to achieve congruent results across platforms.

  9. A Role For Ca 2+ in the Thermal and Urea Denaturation of ...

    African Journals Online (AJOL)

    Giant African snail (Achatina achatina) becomes dormant (aestivate) under harsh environmental conditions like dry seasons. During this period the animal accumulates urea and is faced with thermal death. The stability towards thermal and urea denaturation of haemocyanin from aestivating and nonaestivating A. achatina ...

  10. Kinetic evidence for a two-stage mechanism of protein denaturation by guanidinium chloride.

    Science.gov (United States)

    Jha, Santosh Kumar; Marqusee, Susan

    2014-04-01

    Dry molten globular (DMG) intermediates, an expanded form of the native protein with a dry core, have been observed during denaturant-induced unfolding of many proteins. These observations are counterintuitive because traditional models of chemical denaturation rely on changes in solvent-accessible surface area, and there is no notable change in solvent-accessible surface area during the formation of the DMG. Here we show, using multisite fluorescence resonance energy transfer, far-UV CD, and kinetic thiol-labeling experiments, that the guanidinium chloride (GdmCl)-induced unfolding of RNase H also begins with the formation of the DMG. Population of the DMG occurs within the 5-ms dead time of our measurements. We observe that the size and/or population of the DMG is linearly dependent on [GdmCl], although not as strongly as the second and major step of unfolding, which is accompanied by core solvation and global unfolding. This rapid GdmCl-dependent population of the DMG indicates that GdmCl can interact with the protein before disrupting the hydrophobic core. These results imply that the effect of chemical denaturants cannot be interpreted solely as a disruption of the hydrophobic effect and strongly support recent computational studies, which hypothesize that chemical denaturants first interact directly with the protein surface before completely unfolding the protein in the second step (direct interaction mechanism).

  11. The effect of gas double-dynamic on mass distribution in solid-state fermentation.

    Science.gov (United States)

    Chen, Hong-Zhang; Zhao, Zhi-Min; Li, Hong-Qiang

    2014-05-10

    The mass distribution regularity in substrate of solid-state fermentation (SSF) has rarely been reported due to the heterogeneity of solid medium and the lack of suitable instrument and method, which limited the comprehensive analysis and enhancement of the SSF performance. In this work, the distributions of water, biomass, and fermentation product in different medium depths of SSF were determined using near-infrared spectroscopy (NIRS) and the developed models. Based on the mass distribution regularity, the effects of gas double-dynamic on heat transfer, microbial growth and metabolism, and product distribution gradient were systematically investigated. Results indicated that the maximum temperature of substrate and the maximum carbon dioxide evolution rate (CER) were 39.5°C and 2.48mg/(hg) under static aeration solid-state fermentation (SASSF) and 33.9°C and 5.38mg/(hg) under gas double-dynamic solid-state fermentation (GDSSF), respectively, with the environmental temperature for fermentation of 30±1°C. The fermentation production (cellulase activity) ratios of the upper, middle, and lower levels were 1:0.90:0.78 at seventh day under SASSF and 1:0.95:0.89 at fifth day under GDSSF. Therefore, combined with NIRS analysis, gas double-dynamic could effectively strengthen the solid-state fermentation performance due to the enhancement of heat transfer, the stimulation of microbial metabolism and the increase of the homogeneity of fermentation products. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Dinâmicas sociais e estados de humor Social dynamics and mood states

    Directory of Open Access Journals (Sweden)

    Flávio Rebustini

    2012-06-01

    Full Text Available O objetivo do estudo foi avaliar as relações das dinâmicas sociais (família, amigos e escola; i.e., três fatores sociais sobre os estados de humor. A pesquisa foi realizada com uma equipe feminina de voleibol (14/15 anos. Aplicou-se o teste POMS (Profile of Mood States para mensurar os estados de humor. Foi utilizada uma escala de 1 (muito mal a 5 (muito bem para que as atletas avaliassem cada um dos três fatores. Os resultados apontaram correlações significativas entre as escalas e os estados de humor; e diferenças significativas entre os níveis de intensidade apontados na escala dos três fatores e os estados de humor. Os resultados indicam clara interferência das dinâmicas sociais sobre os estados de humor, portanto, as interferências sociais não podem ser descartadas na preparação do atleta.The aim of this study was to evaluate the impact of social dynamics (family, friends and school; i.e., three social factors on mood states. The survey was conducted with a women's volleyball team (14/15 years. The POMS test (Profile of Mood States was employed to measure the team's mood states. The athletes assessed the three factors by the use of a Likert scale ranging from 1 (very bad to 5 (very good. Results showed significant correlations between scales and mood states, and significant differences between the intensity levels representing their moods for each of the three factors. The results show clear interference of social dynamics on the mood states. Therefore, social interference cannot be ignored during an athlete's training program.

  13. A large collapsed-state RNA can exhibit simple exponential single-molecule dynamics.

    Science.gov (United States)

    Smith, Glenna J; Lee, Kang Taek; Qu, Xiaohui; Xie, Zheng; Pesic, Jelena; Sosnick, Tobin R; Pan, Tao; Scherer, Norbert F

    2008-05-09

    The process of large RNA folding is believed to proceed from many collapsed structures to a unique functional structure requiring precise organization of nucleotides. The diversity of possible structures and stabilities of large RNAs could result in non-exponential folding kinetics (e.g. stretched exponential) under conditions where the molecules have not achieved their native state. We describe a single-molecule fluorescence resonance energy transfer (FRET) study of the collapsed-state region of the free energy landscape of the catalytic domain of RNase P RNA from Bacillus stearothermophilus (C(thermo)). Ensemble measurements have shown that this 260 residue RNA folds cooperatively to its native state at >or=1 mM Mg(2+), but little is known about the conformational dynamics at lower ionic strength. Our measurements of equilibrium conformational fluctuations reveal simple exponential kinetics that reflect a small number of discrete states instead of the expected inhomogeneous dynamics. The distribution of discrete dwell times, collected from an "ensemble" of 300 single molecules at each of a series of Mg(2+) concentrations, fit well to a double exponential, which indicates that the RNA conformational changes can be described as a four-state system. This finding is somewhat unexpected under [Mg(2+)] conditions in which this RNA does not achieve its native state. Observation of discrete well-defined conformations in this large RNA that are stable on the seconds timescale at low [Mg(2+)] (<0.1 mM) suggests that even at low ionic strength, with a tremendous number of possible (weak) interactions, a few critical interactions may produce deep energy wells that allow for rapid averaging of motions within each well, and yield kinetics that are relatively simple.

  14. On the dynamical fluctuations in the multiparticle final states of e+e- collisions

    International Nuclear Information System (INIS)

    Liu Fuming; Liu Feng; Liu Lianshou

    1999-01-01

    The scaling property of factorial moments in the multiparticle final-states of e + e - collisions is studied in both the laboratory and the thrust-axis coordinate systems by using the Jetset generator. It turns out that in both of the two cases, the 3-dimensional lnF 2 -lnM are approximately straight lines when the phase space are divided isotropically in different directions, showing that the dynamical fluctuations in the multiparticle final-state of e + e - collisions are approximately isotropic. In the lab system, the three γ parameters obtained by fitting F 2 -M of p x , p y , p z to Ochs formula respectively are approximately equal. In the thrust system, the three γ values obtained by fitting F 2 (y)-M, F 2 (p t )-M and F 2 (φ)-M are also close to each other provided the starting point in fitting F 2 (φ)-M is chosen appropriately. All of these provide further evidence for the above assertion. The results show that the essential feature, i.e. anisotropy of approximate) isotropy, of the dynamical fluctuations in soft and hard processes can be revealed by studying the scaling property of factorial moments in the collisions. Therefore, further investigation of the scaling properties of factorial moments in various kinds of collisions processes is significant for the understanding of the essential characteristics of collision dynamics

  15. Characterization of the ground state dynamics of proteorhodopsin by NMR and optical spectroscopies

    International Nuclear Information System (INIS)

    Stehle, Jochen; Scholz, Frank; Löhr, Frank; Reckel, Sina; Roos, Christian; Blum, Michaela; Braun, Markus; Glaubitz, Clemens; Dötsch, Volker; Wachtveitl, Josef; Schwalbe, Harald

    2012-01-01

    We characterized the dynamics of proteorhodopsin (PR), solubilized in diC7PC, a detergent micelle, by liquid-state NMR spectroscopy at T = 323 K. Insights into the dynamics of PR at different time scales could be obtained and dynamic hot spots could be identified at distinct, functionally relevant regions of the protein, including the BC loop, the EF loop, the N-terminal part of helix F and the C-terminal part of helix G. We further characterize the dependence of the photocycle on different detergents (n-Dodecyl β-D-maltoside DDM; 1,2-diheptanoyl-sn-glycero-3-phosphocholine diC7PC) by ultrafast time-resolved UV/VIS spectroscopy. While the photocycle intermediates of PR in diC7PC and DDM exhibit highly similar spectral characteristics, significant changes in the population of these intermediates are observed. In-situ NMR experiments have been applied to characterize structural changes during the photocycle. Light-induced chemical shift changes detected during the photocycle in diC7PC are very small, in line with the changes in the population of intermediates in the photocycle of proteorhodopsin in diC7PC, where the late O-intermediate populated in DDM is missing and the population is shifted towards an equilibrium of intermediates states (M, N, O) without accumulation of a single populated intermediate.

  16. Role of conformational dynamics in kinetics of an enzymatic cycle in a nonequilibrium steady state

    Science.gov (United States)

    Min, Wei; Xie, X. Sunney; Bagchi, Biman

    2009-08-01

    Enzyme is a dynamic entity with diverse time scales, ranging from picoseconds to seconds or even longer. Here we develop a rate theory for enzyme catalysis that includes conformational dynamics as cycling on a two-dimensional (2D) reaction free energy surface involving an intrinsic reaction coordinate (X) and an enzyme conformational coordinate (Q). The validity of Michaelis-Menten (MM) equation, i.e., substrate concentration dependence of enzymatic velocity, is examined under a nonequilibrium steady state. Under certain conditions, the classic MM equation holds but with generalized microscopic interpretations of kinetic parameters. However, under other conditions, our rate theory predicts either positive (sigmoidal-like) or negative (biphasic-like) kinetic cooperativity due to the modified effective 2D reaction pathway on X-Q surface, which can explain non-MM dependence previously observed on many monomeric enzymes that involve slow or hysteretic conformational transitions. Furthermore, we find that a slow conformational relaxation during product release could retain the enzyme in a favorable configuration, such that enzymatic turnover is dynamically accelerated at high substrate concentrations. The effect of such conformation retainment in a nonequilibrium steady state is evaluated.

  17. Online Kinematic and Dynamic-State Estimation for Constrained Multibody Systems Based on IMUs

    Directory of Open Access Journals (Sweden)

    José Luis Torres-Moreno

    2016-03-01

    Full Text Available This article addresses the problems of online estimations of kinematic and dynamic states of a mechanism from a sequence of noisy measurements. In particular, we focus on a planar four-bar linkage equipped with inertial measurement units (IMUs. Firstly, we describe how the position, velocity, and acceleration of all parts of the mechanism can be derived from IMU signals by means of multibody kinematics. Next, we propose the novel idea of integrating the generic multibody dynamic equations into two variants of Kalman filtering, i.e., the extended Kalman filter (EKF and the unscented Kalman filter (UKF, in a way that enables us to handle closed-loop, constrained mechanisms, whose state space variables are not independent and would normally prevent the direct use of such estimators. The proposal in this work is to apply those estimators over the manifolds of allowed positions and velocities, by means of estimating a subset of independent coordinates only. The proposed techniques are experimentally validated on a testbed equipped with encoders as a means of establishing the ground-truth. Estimators are run online in real-time, a feature not matched by any previous procedure of those reported in the literature on multibody dynamics.

  18. Online Kinematic and Dynamic-State Estimation for Constrained Multibody Systems Based on IMUs

    Science.gov (United States)

    Torres-Moreno, José Luis; Blanco-Claraco, José Luis; Giménez-Fernández, Antonio; Sanjurjo, Emilio; Naya, Miguel Ángel

    2016-01-01

    This article addresses the problems of online estimations of kinematic and dynamic states of a mechanism from a sequence of noisy measurements. In particular, we focus on a planar four-bar linkage equipped with inertial measurement units (IMUs). Firstly, we describe how the position, velocity, and acceleration of all parts of the mechanism can be derived from IMU signals by means of multibody kinematics. Next, we propose the novel idea of integrating the generic multibody dynamic equations into two variants of Kalman filtering, i.e., the extended Kalman filter (EKF) and the unscented Kalman filter (UKF), in a way that enables us to handle closed-loop, constrained mechanisms, whose state space variables are not independent and would normally prevent the direct use of such estimators. The proposal in this work is to apply those estimators over the manifolds of allowed positions and velocities, by means of estimating a subset of independent coordinates only. The proposed techniques are experimentally validated on a testbed equipped with encoders as a means of establishing the ground-truth. Estimators are run online in real-time, a feature not matched by any previous procedure of those reported in the literature on multibody dynamics. PMID:26959027

  19. Temporal dynamics of distinct CA1 cell populations during unconscious state induced by ketamine.

    Directory of Open Access Journals (Sweden)

    Hui Kuang

    2010-12-01

    Full Text Available Ketamine is a widely used dissociative anesthetic which can induce some psychotic-like symptoms and memory deficits in some patients during the post-operative period. To understand its effects on neural population dynamics in the brain, we employed large-scale in vivo ensemble recording techniques to monitor the activity patterns of simultaneously recorded hippocampal CA1 pyramidal cells and various interneurons during several conscious and unconscious states such as awake rest, running, slow wave sleep, and ketamine-induced anesthesia. Our analyses reveal that ketamine induces distinct oscillatory dynamics not only in pyramidal cells but also in at least seven different types of CA1 interneurons including putative basket cells, chandelier cells, bistratified cells, and O-LM cells. These emergent unique oscillatory dynamics may very well reflect the intrinsic temporal relationships within the CA1 circuit. It is conceivable that systematic characterization of network dynamics may eventually lead to better understanding of how ketamine induces unconsciousness and consequently alters the conscious mind.

  20. Opinion Dynamics on Networks with Inference of Unobservable States of Others

    Science.gov (United States)

    Fujie, Ryo

    In most opinion formation models which have been proposed, the agents decide their states (i.e. opinions) by referring to the states of others. However, the referred states of others are not necessarily observable and may be inferred. To investigate the effect of an inference of the states of others on opinion dynamics, I propose an extended voter model on networks where observable and referable node sets are different. These sets for a node defined as the nearest to the mo-th neighbors for observable nodes and the nearest to the mr-th neighbors for referable nodes. The state of referable but unobservable node which is the m-th neighbor (mo pagerank'' is conserved. This conserved quantity coincides with the fixation probability. On the other hand, in the case of mo =mr = 1 , the model comes down to the standard voter model on networks and the conserved quantity is a degree-weighted superposition of the states. Thus, the introduction of the inference changes the important opinion spreaders from the high-degree nodes to the high-betweenness pagerank nodes. This work is supported by the Collaboration Research Program of IDEAS, Chubu University IDEAS2016233.

  1. Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Fernández Becerra, V., E-mail: VictorLeonardo.FernandezBecerra@uantwerpen.be; Milošević, M.V., E-mail: milorad.milosevic@uantwerpen.be

    2017-02-15

    Highlights: • Voltage–current characterization of a mesoscopic p-wave superconducting sample. • Skyrmions and edge states are stabilized with an out-of-plane applied magnetic field. • In the resistive regime, moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortices. - Abstract: In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg–Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity.

  2. Resting state brain dynamics and its transients: a combined TMS-EEG study.

    Science.gov (United States)

    Bonnard, Mireille; Chen, Sophie; Gaychet, Jérôme; Carrere, Marcel; Woodman, Marmaduke; Giusiano, Bernard; Jirsa, Viktor

    2016-08-04

    The brain at rest exhibits a spatio-temporally rich dynamics which adheres to systematic behaviours that persist in task paradigms but appear altered in disease. Despite this hypothesis, many rest state paradigms do not act directly upon the rest state and therefore cannot confirm hypotheses about its mechanisms. To address this challenge, we combined transcranial magnetic stimulation (TMS) and electroencephalography (EEG) to study brain's relaxation toward rest following a transient perturbation. Specifically, TMS targeted either the medial prefrontal cortex (MPFC), i.e. part of the Default Mode Network (DMN) or the superior parietal lobule (SPL), involved in the Dorsal Attention Network. TMS was triggered by a given brain state, namely an increase in occipital alpha rhythm power. Following the initial TMS-Evoked Potential, TMS at MPFC enhances the induced occipital alpha rhythm, called Event Related Synchronisation, with a longer transient lifetime than TMS at SPL, and a higher amplitude. Our findings show a strong coupling between MPFC and the occipital alpha power. Although the rest state is organized around a core of resting state networks, the DMN functionally takes a special role among these resting state networks.

  3. Application of denaturing high-performance liquid chromatography for monitoring sulfate-reducing bacteria in oil fields.

    Science.gov (United States)

    Priha, Outi; Nyyssönen, Mari; Bomberg, Malin; Laitila, Arja; Simell, Jaakko; Kapanen, Anu; Juvonen, Riikka

    2013-09-01

    Sulfate-reducing bacteria (SRB) participate in microbially induced corrosion (MIC) of equipment and H2S-driven reservoir souring in oil field sites. Successful management of industrial processes requires methods that allow robust monitoring of microbial communities. This study investigated the applicability of denaturing high-performance liquid chromatography (DHPLC) targeting the dissimilatory sulfite reductase ß-subunit (dsrB) gene for monitoring SRB communities in oil field samples from the North Sea, the United States, and Brazil. Fifteen of the 28 screened samples gave a positive result in real-time PCR assays, containing 9 × 10(1) to 6 × 10(5) dsrB gene copies ml(-1). DHPLC and denaturing gradient gel electrophoresis (DGGE) community profiles of the PCR-positive samples shared an overall similarity; both methods revealed the same samples to have the lowest and highest diversity. The SRB communities were diverse, and different dsrB compositions were detected at different geographical locations. The identified dsrB gene sequences belonged to several phylogenetic groups, such as Desulfovibrio, Desulfococcus, Desulfomicrobium, Desulfobulbus, Desulfotignum, Desulfonatronovibrio, and Desulfonauticus. DHPLC showed an advantage over DGGE in that the community profiles were very reproducible from run to run, and the resolved gene fragments could be collected using an automated fraction collector and sequenced without a further purification step. DGGE, on the other hand, included casting of gradient gels, and several rounds of rerunning, excising, and reamplification of bands were needed for successful sequencing. In summary, DHPLC proved to be a suitable tool for routine monitoring of the diversity of SRB communities in oil field samples.

  4. Interaction of ATP with acid-denatured cytochrome c via coupled folding-binding mechanism

    International Nuclear Information System (INIS)

    Ahluwalia, Unnati; Deep, Shashank

    2012-01-01

    Highlights: ► Interaction between ATP and cyt c takes place via coupled binding–folding mechanism. ► Binding of ATP to cyt c is endothermic. ► GTP and CTP induce similar level of helicity in acid-denatured cyt c as with ATP. ► Compactness induced by ATP is far greater than ADP or AMP. - Abstract: The non-native conformations of the cytochrome c (cyt c) are believed to play key roles in a number of physiological processes. Nucleotides are supposed to act as allosteric effectors in these processes by regulating structural transitions among different conformations of cyt c. To understand the interaction between acid denatured cytochrome c and nucleotides, spectroscopic and calorimetric techniques were utilized to observe the structural features of the induced conformation and the energetics of interaction of acid denatured cyt c with different nucleotides. Structure induction in the acid denatured cyt c was observed on the addition of the ∼1 mM nucleotide tri-phosphates (ATP/GTP/CTP) at 25 °C, however, not in the presence of 1 mM nucleotide mono and diphosphates. ATP-bound cyt c at pH 2.0 is likely to have a conformation that has intact α-helical domain. However, Met80-Fe(III) axial bond is still ruptured. Observed thermodynamics reflect interaction between nucleotide and cyt c via coupled binding–folding mechanism. DSC data suggest the preferential binding of the ATP to the folded conformation with respect to the acid denatured cyt c. ITC data indicate that the exothermic folding of cyt c was accompanied by endothermic binding of ATP to cyt c.

  5. A cryogenic scanning laser microscope for investigation of dynamical states in long Josephson junctions

    DEFF Research Database (Denmark)

    Holm, Jesper; Mygind, Jesper

    1995-01-01

    on measurements on different oscillator samples, performed with a novel Cryogenic Scanning Laser Microscope (CSLM) having a spatial resolution of less than ±2.5 μm over a 500 μm×50 μm wide scanning area in the temperature range 2 K-300 K. Even though the dynamical states are extremely sensitive to external noise...... tunnel current is one of the most important internal junction parameters which together with the boundary conditions determine the dynamics, it is of vital importance to experimentally determine the current density throughout the entire junction with high spatial resolution. Here we report...... this microscope enables us to make stable in-situ measurements on operating Josephson junctions. Recent results are presented and discussed....

  6. Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization.

    Science.gov (United States)

    Hutchins, Kristin M; Groeneman, Ryan H; Reinheimer, Eric W; Swenson, Dale C; MacGillivray, Leonard R

    2015-08-01

    Thermal expansion involves a response of a material to an external stimulus that typically involves an increase in a crystallographic axis (positive thermal expansion (PTE)), although shrinking with applied heat (negative thermal expansion (NTE)) is known in rarer cases. Here, we demonstrate a means to achieve dynamic molecular motion and thermal expansions in organic solids via co-crystallizations. One co-crystal component is known to exhibit dynamic behaviour in the solid state while the second, when varied systematically, affords co-crystals with linear thermal expansion coefficients that range from colossal to nearly zero. Two co-crystals exhibit rare NTE. We expect the approach to guide the design of molecular solids that enable predesigned motion related to thermal expansion processes.

  7. Anomalous dynamics triggered by a non-convex equation of state in relativistic flows

    Science.gov (United States)

    Ibáñez, J. M.; Marquina, A.; Serna, S.; Aloy, M. A.

    2018-05-01

    The non-monotonicity of the local speed of sound in dense matter at baryon number densities much higher than the nuclear saturation density (n0 ≈ 0.16 fm-3) suggests the possible existence of a non-convex thermodynamics which will lead to a non-convex dynamics. Here, we explore the rich and complex dynamics that an equation of state (EoS) with non-convex regions in the pressure-density plane may develop as a result of genuinely relativistic effects, without a classical counterpart. To this end, we have introduced a phenomenological EoS, the parameters of which can be restricted owing to causality and thermodynamic stability constraints. This EoS can be regarded as a toy model with which we may mimic realistic (and far more complex) EoSs of practical use in the realm of relativistic hydrodynamics.

  8. Modelling population dynamics model formulation, fitting and assessment using state-space methods

    CERN Document Server

    Newman, K B; Morgan, B J T; King, R; Borchers, D L; Cole, D J; Besbeas, P; Gimenez, O; Thomas, L

    2014-01-01

    This book gives a unifying framework for estimating the abundance of open populations: populations subject to births, deaths and movement, given imperfect measurements or samples of the populations.  The focus is primarily on populations of vertebrates for which dynamics are typically modelled within the framework of an annual cycle, and for which stochastic variability in the demographic processes is usually modest. Discrete-time models are developed in which animals can be assigned to discrete states such as age class, gender, maturity,  population (within a metapopulation), or species (for multi-species models). The book goes well beyond estimation of abundance, allowing inference on underlying population processes such as birth or recruitment, survival and movement. This requires the formulation and fitting of population dynamics models.  The resulting fitted models yield both estimates of abundance and estimates of parameters characterizing the underlying processes.  

  9. Ionization and bound-state relativistic quantum dynamics in laser-driven multiply charged ions

    International Nuclear Information System (INIS)

    Hetzheim, Henrik

    2009-01-01

    The interaction of ultra-strong laser fields with multiply charged hydrogen-like ions can be distinguished in an ionization and a bound dynamics regime. Both are investigated by means of numerically solving the Dirac equation in two dimensions and by a classical relativistic Monte-Carlo simulation. For a better understanding of highly nonlinear physical processes the development of a well characterized ultra-intense relativistic laser field strength has been driven forward, capable of studying e.g. the magnetic field effects of the laser resulting in an additional electron motion in the laser propagation direction. A novel method to sensitively measure these ultra-strong laser intensities is developed and employed from the optical via the UV towards the XUV frequency regime. In the bound dynamics field, the determination of multiphoton transition matrixelements has been investigated between different bound states via Rabi oscillations. (orig.)

  10. Ionization and bound-state relativistic quantum dynamics in laser-driven multiply charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Hetzheim, Henrik

    2009-01-14

    The interaction of ultra-strong laser fields with multiply charged hydrogen-like ions can be distinguished in an ionization and a bound dynamics regime. Both are investigated by means of numerically solving the Dirac equation in two dimensions and by a classical relativistic Monte-Carlo simulation. For a better understanding of highly nonlinear physical processes the development of a well characterized ultra-intense relativistic laser field strength has been driven forward, capable of studying e.g. the magnetic field effects of the laser resulting in an additional electron motion in the laser propagation direction. A novel method to sensitively measure these ultra-strong laser intensities is developed and employed from the optical via the UV towards the XUV frequency regime. In the bound dynamics field, the determination of multiphoton transition matrixelements has been investigated between different bound states via Rabi oscillations. (orig.)

  11. Vesicle dynamics in a confined Poiseuille flow: from steady state to chaos.

    Science.gov (United States)

    Aouane, Othmane; Thiébaud, Marine; Benyoussef, Abdelilah; Wagner, Christian; Misbah, Chaouqi

    2014-09-01

    Red blood cells (RBCs) are the major component of blood, and the flow of blood is dictated by that of RBCs. We employ vesicles, which consist of closed bilayer membranes enclosing a fluid, as a model system to study the behavior of RBCs under a confined Poiseuille flow. We extensively explore two main parameters: (i) the degree of confinement of vesicles within the channel and (ii) the flow strength. Rich and complex dynamics for vesicles are revealed, ranging from steady-state shapes (in the form of parachute and slipper shapes) to chaotic dynamics of shape. Chaos occurs through a cascade of multiple periodic oscillations of the vesicle shape. We summarize our results in a phase diagram in the parameter plane (degree of confinement and flow strength). This finding highlights the level of complexity of a flowing vesicle in the small Reynolds number where the flow is laminar in the absence of vesicles and can be rendered turbulent due to elasticity of vesicles.

  12. Fast Virtual Fractional Flow Reserve Based Upon Steady-State Computational Fluid Dynamics Analysis

    Directory of Open Access Journals (Sweden)

    Paul D. Morris, PhD

    2017-08-01

    Full Text Available Fractional flow reserve (FFR-guided percutaneous intervention is superior to standard assessment but remains underused. The authors have developed a novel “pseudotransient” analysis protocol for computing virtual fractional flow reserve (vFFR based upon angiographic images and steady-state computational fluid dynamics. This protocol generates vFFR results in 189 s (cf >24 h for transient analysis using a desktop PC, with <1% error relative to that of full-transient computational fluid dynamics analysis. Sensitivity analysis demonstrated that physiological lesion significance was influenced less by coronary or lesion anatomy (33% and more by microvascular physiology (59%. If coronary microvascular resistance can be estimated, vFFR can be accurately computed in less time than it takes to make invasive measurements.

  13. Dynamics in the Fitness-Income plane: Brazilian states vs World countries.

    Science.gov (United States)

    Operti, Felipe G; Pugliese, Emanuele; Andrade, José S; Pietronero, Luciano; Gabrielli, Andrea

    2018-01-01

    In this paper we introduce a novel algorithm, called Exogenous Fitness, to calculate the Fitness of subnational entities and we apply it to the states of Brazil. In the last decade, several indices were introduced to measure the competitiveness of countries by looking at the complexity of their export basket. Tacchella et al (2012) developed a non-monetary metric called Fitness. In this paper, after an overview about Brazil as a whole and the comparison with the other BRIC countries, we introduce a new methodology based on the Fitness algorithm, called Exogenous Fitness. Combining the results with the Gross Domestic Product per capita (GDPp), we look at the dynamics of the Brazilian states in the Fitness-Income plane. Two regimes are distinguishable: one with high predictability and the other with low predictability, showing a deep analogy with the heterogeneous dynamics of the World countries. Furthermore, we compare the ranking of the Brazilian states according to the Exogenous Fitness with the ranking obtained through two other techniques, namely Endogenous Fitness and Economic Complexity Index.

  14. Robust filtering and prediction for systems with embedded finite-state Markov-Chain dynamics

    International Nuclear Information System (INIS)

    Pate, E.B.

    1986-01-01

    This research developed new methodologies for the design of robust near-optimal filters/predictors for a class of system models that exhibit embedded finite-state Markov-chain dynamics. These methodologies are developed through the concepts and methods of stochastic model building (including time-series analysis), game theory, decision theory, and filtering/prediction for linear dynamic systems. The methodology is based on the relationship between the robustness of a class of time-series models and quantization which is applied to the time series as part of the model identification process. This relationship is exploited by utilizing the concept of an equivalence, through invariance of spectra, between the class of Markov-chain models and the class of autoregressive moving average (ARMA) models. This spectral equivalence permits a straightforward implementation of the desirable robust properties of the Markov-chain approximation in a class of models which may be applied in linear-recursive form in a linear Kalman filter/predictor structure. The linear filter/predictor structure is shown to provide asymptotically optimal estimates of states which represent one or more integrations of the Markov-chain state. The development of a new saddle-point theorem for a game based on the Markov-chain model structure gives rise to a technique for determining a worst case Markov-chain process, upon which a robust filter/predictor design if based

  15. Dynamics of Number of Packets in Transit in Free Flow State of Data Network

    International Nuclear Information System (INIS)

    Shengkun Xie; Lawniczak, A.T.

    2011-01-01

    We study how the dynamics of Number of Packets in Transit (NPT) is affected by the coupling of a routing type with a volume of incoming packet traffic in a data network model of packet switching type. The NPT is a network performance indicator of an aggregate type that measures in '' real time '', how many packets are in the network on their routes to their destinations. We conduct our investigation using a time-discrete simulation model that is an abstraction of the Network Layer of the ISO OSI Seven Layer Reference Model. This model focuses on packets and their routing. We consider a static routing and two different types of dynamic routings coupled with different volumes of incoming packet traffic in the network free flow state. Our study shows that the order of the values of the NPT mean value time series depends on the coupling of a routing type with a volume of incoming packet traffic and changes when the volume of incoming packet traffic increases and is closed to the critical source load values, i.e. when it is closed to the phase transition points from the network free flow state to its congested states. (authors)

  16. Dynamic 8-state ICSAR rumor propagation model considering official rumor refutation

    Science.gov (United States)

    Zhang, Nan; Huang, Hong; Su, Boni; Zhao, Jinlong; Zhang, Bo

    2014-12-01

    With the rapid development of information networks, negative impacts of rumor propagation become more serious. Nowadays, knowing the mechanisms of rumor propagation and having an efficient official rumor refutation plan play very important roles in reducing losses and ensuring social safety. In this paper we first develop the dynamic 8-state ICSAR (Ignorance, Information Carrier, Information Spreader, Information Advocate, Removal) rumor propagation model to study the mechanism of rumor propagation. Eight influencing factors including information attraction, objective identification of rumors, subjective identification of people, the degree of trust of information media, spread probability, reinforcement coefficient, block value and expert effects which are related to rumor propagation were analyzed. Next, considering these factors and mechanisms of rumor propagation and refutation, the dynamic 8-state ICSAR rumor propagation model is verified by the SIR epidemic model, computer simulation and actual data. Thirdly, through quantitative sensitivity analysis, the detailed function of each influencing factor was studied and shown in the figure directly. According to these mechanisms, we could understand how to block a rumor in a very efficient way and which methods should be chosen in different situations. The ICSAR model can divide people into 8 states and analyze rumor and anti-rumor dissemination in an accurate way. Furthermore, official rumor refutation is considered in rumor propagation. The models and the results are essential for improving the efficiency of rumor refutation and making emergency plans, which help to reduce the possibility of losses in disasters and rumor propagation.

  17. Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

    Energy Technology Data Exchange (ETDEWEB)

    Bomont, Jean-Marc, E-mail: jean-marc.bomont@univ-lorraine.fr; Bretonnet, Jean-Louis

    2014-08-17

    Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions.

  18. Predictable Internal Brain Dynamics in EEG and Its Relation to Conscious States

    Directory of Open Access Journals (Sweden)

    Jaewook eYoo

    2014-06-01

    Full Text Available Consciousness is a complex and multi-faceted phenomenon defying scientific explanation. Part of the reason why this is the case is due to its subjective nature. In our previous computational experiments, to avoid such a subjective trap, we took a strategy to investigate objective necessary conditions of consciousness. Our basic hypothesis was that predictive internal dynamics serves as such a condition. This is in line with theories of consciousness that treat retention (memory, protention (anticipation, and primary impression as the tripartite temporal structure of consciousness. To test our hypothesis, we analyzed publicly available sleep and awake electroencephalogram (EEG data. Our results show that EEG signals from awake or rapid eye movement (REM sleep states have more predictable dynamics compared to those from slow-wave sleep (SWS. Since awakeness and REM sleep are associated with conscious states and SWS with unconscious or less consciousness states, these results support our hypothesis. The results suggest an intricate relationship among prediction, consciousness, and time, with potential applications to time perception and neurorobotics.

  19. Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

    International Nuclear Information System (INIS)

    Bomont, Jean-Marc; Bretonnet, Jean-Louis

    2014-01-01

    Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions

  20. HIV Transmission Dynamics Among Foreign-Born Persons in the United States.

    Science.gov (United States)

    Valverde, Eduardo E; Oster, Alexandra M; Xu, Songli; Wertheim, Joel O; Hernandez, Angela L

    2017-12-15

    In the United States (US), foreign-born persons are disproportionately affected by HIV and differ epidemiologically from US-born persons with diagnosed HIV infection. Understanding HIV transmission dynamics among foreign-born persons is important to guide HIV prevention efforts for these populations. We conducted molecular transmission network analysis to describe HIV transmission dynamics among foreign-born persons with diagnosed HIV. Using HIV-1 polymerase nucleotide sequences reported to the US National HIV Surveillance System for persons with diagnosed HIV infection during 2001-2013, we constructed a genetic distance-based transmission network using HIV-TRACE and examined the birth region of potential transmission partners in this network. Of 77,686 people, 12,064 (16%) were foreign born. Overall, 28% of foreign-born persons linked to at least one other person in the transmission network. Of potential transmission partners, 62% were born in the United States, 31% were born in the same region as the foreign-born person, and 7% were born in another region of the world. Most transmission partners of male foreign-born persons (63%) were born in the United States, whereas most transmission partners of female foreign-borns (57%) were born in their same world region. These finding suggests that a majority of HIV infections among foreign-born persons in our network occurred after immigrating to the United States. Efforts to prevent HIV infection among foreign-born persons in the United States should include information of the transmission networks in which these individuals acquire or transmit HIV to develop more targeted HIV prevention interventions.