Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

NASA Astrophysics Data System (ADS)

Garrido Torres, José A.; Ramberger, Benjamin; Früchtl, Herbert A.; Schaub, Renald; Kresse, Georg

2017-11-01

The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage and reactive metals. The results are also compared with more approximate methods, including van der Waals density functional theory (DFT), as well as dispersion-corrected DFT functionals. Although dispersion-corrected DFT can yield accurate results, for instance, on coinage metals, the adsorption energies are clearly overestimated on more reactive transition metals. Furthermore, coverage dependent adsorption energies are well described by the RPA. This shows that for the description of aromatic molecules on metal surfaces further improvements in density functionals are necessary, or more involved many-body methods such as the RPA are required.

Quantum dust magnetosonic waves with spin and exchange correlation effects

NASA Astrophysics Data System (ADS)

Maroof, R.; Mushtaq, A.; Qamar, A.

2016-01-01

Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.).

Non-pairwise additivity of the leading-order dispersion energy

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

Hollett, Joshua W., E-mail: j.hollett@uwinnipeg.ca

2015-02-28

The leading-order (i.e., dipole-dipole) dispersion energy is calculated for one-dimensional (1D) and two-dimensional (2D) infinite lattices, and an infinite 1D array of infinitely long lines, of doubly occupied locally harmonic wells. The dispersion energy is decomposed into pairwise and non-pairwise additive components. By varying the force constant and separation of the wells, the non-pairwise additive contribution to the dispersion energy is shown to depend on the overlap of density between neighboring wells. As well separation is increased, the non-pairwise additivity of the dispersion energy decays. The different rates of decay for 1D and 2D lattices of wells is explained inmore » terms of a Jacobian effect that influences the number of nearest neighbors. For an array of infinitely long lines of wells spaced 5 bohrs apart, and an inter-well spacing of 3 bohrs within a line, the non-pairwise additive component of the leading-order dispersion energy is −0.11 kJ mol{sup −1} well{sup −1}, which is 7% of the total. The polarizability of the wells and the density overlap between them are small in comparison to that of the atomic densities that arise from the molecular density partitioning used in post-density-functional theory (DFT) damped dispersion corrections, or DFT-D methods. Therefore, the nonadditivity of the leading-order dispersion observed here is a conservative estimate of that in molecular clusters.« less

The ionic versus metallic nature of 2D electrides: a density-functional description.

PubMed

Dale, Stephen G; Johnson, Erin R

2017-10-18

The two-dimensional (2D) electrides are a highly unusual class of materials, possessing interstitial electron layers sandwiched between cationic atomic layers of the solid. In this work, density-functional theory, with the exchange-hole dipole moment dispersion correction, is used to investigate exfoliation and interlayer sliding of the only two experimentally known 2D electrides: [Ca 2 N] + e - and [Y 2 C] 2+ (2e - ). Examination of the valence states during exfoliation identifies intercalated electrons in the bulk and weakly-bound surface-states in the fully-expanded case. The calculated exfoliation energies for the 2D electrides are found to be much higher than for typical 2D materials, which is attributed to the ionic nature of the electrides and the strong Coulomb forces governing the interlayer interactions. Conversely, the calculated sliding barriers are found to be quite low, comparable to those for typical 2D materials, and are effectively unchanged by exclusion of dispersion. We conjecture that the metallic nature of the interstitial electrons allows the atomic layers to move relative to each other without significantly altering the interlayer binding. Finally, comparison with previous works reveals the importance of a system-dependent dispersion correction in the density-functional treatment.

The kinematics of dense clusters of galaxies. II - The distribution of velocity dispersions

NASA Technical Reports Server (NTRS)

Zabludoff, Ann I.; Geller, Margaret J.; Huchra, John P.; Ramella, Massimo

1993-01-01

From the survey of 31 Abell R above 1 cluster fields within z of 0.02-0.05, we extract 25 dense clusters with velocity dispersions omicron above 300 km/s and with number densities exceeding the mean for the Great Wall of galaxies by one deviation. From the CfA Redshift Survey (in preparation), we obtain an approximately volume-limited catalog of 31 groups with velocity dispersions above 100 km/s and with the same number density limit. We combine these well-defined samples to obtain the distribution of cluster velocity dispersions. The group sample enables us to correct for incompleteness in the Abell catalog at low velocity dispersions. The clusters from the Abell cluster fields populate the high dispersion tail. For systems with velocity dispersions above 700 km/s, approximately the median for R = 1 clusters, the group and cluster abundances are consistent. The combined distribution is consistent with cluster X-ray temperature functions.

Thomas-Fermi model electron density with correct boundary conditions: Application to atoms and ions

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

Patil, S.H.

1999-01-01

The author proposes an electron density in atoms and ions, which has the Thomas-Fermi-Dirac form in the intermediate region of r, satisfies the Kato condition for small r, and has the correct asymptotic behavior at large values of r, where r is the distance from the nucleus. He also analyzes the perturbation in the density produced by multipolar fields. He uses these densities in the Poisson equation to deduce average values of r{sup m}, multipolar polarizabilities, and dispersion coefficients of atoms and ions. The predictions are in good agreement with experimental and other theoretical values, generally within about 20%. Hemore » tabulates here the coefficient A in the asymptotic density; radial expectation values (r{sup m}) for m = 2, 4, 6; multipolar polarizabilities {alpha}{sub 1}, {alpha}{sub 2}, {alpha}{sub 3}; expectation values {l_angle}r{sup 0}{r_angle} and {l_angle}r{sup 2}{r_angle} of the asymptotic electron density; and the van der Waals coefficient C{sub 6} for atoms and ions with 2 {le} Z {le} 92. Many of the results, particularly the multipolar polarizabilities and the higher order dispersion coefficients, are the only ones available in the literature. The variation of these properties also provides interesting insight into the shell structure of atoms and ions. Overall, the Thomas-Fermi-Dirac model with the correct boundary conditions provides a good global description of atoms and ions.« less

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Gu, Bang-Ming; Lin, He; Zhu, Shun-Guan

2014-04-01

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0-100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMX and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory

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

Huang, Yuanhang; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu

2015-07-28

Three-body and higher intermolecular interactions can play an important role in molecular condensed phases. Recent benchmark calculations found problematic behavior for many widely used density functional approximations in treating 3-body intermolecular interactions. Here, we demonstrate that the combination of second-order Møller-Plesset (MP2) perturbation theory plus short-range damped Axilrod-Teller-Muto (ATM) dispersion accurately describes 3-body interactions with reasonable computational cost. The empirical damping function used in the ATM dispersion term compensates both for the absence of higher-order dispersion contributions beyond the triple-dipole ATM term and non-additive short-range exchange terms which arise in third-order perturbation theory and beyond. Empirical damping enables this simplemore » model to out-perform a non-expanded coupled Kohn-Sham dispersion correction for 3-body intermolecular dispersion. The MP2 plus ATM dispersion model approaches the accuracy of O(N{sup 6}) methods like MP2.5 or even spin-component-scaled coupled cluster models for 3-body intermolecular interactions with only O(N{sup 5}) computational cost.« less

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes.

PubMed

Risthaus, Tobias; Grimme, Stefan

2013-03-12

A new test set (S12L) containing 12 supramolecular noncovalently bound complexes is presented and used to evaluate seven different methods to account for dispersion in DFT (DFT-D3, DFT-D2, DFT-NL, XDM, dDsC, TS-vdW, M06-L) at different basis set levels against experimental, back-corrected reference energies. This allows conclusions about the performance of each method in an explorative research setting on "real-life" problems. Most DFT methods show satisfactory performance but, due to the largeness of the complexes, almost always require an explicit correction for the nonadditive Axilrod-Teller-Muto three-body dispersion interaction to get accurate results. The necessity of using a method capable of accounting for dispersion is clearly demonstrated in that the two-body dispersion contributions are on the order of 20-150% of the total interaction energy. MP2 and some variants thereof are shown to be insufficient for this while a few tested D3-corrected semiempirical MO methods perform reasonably well. Overall, we suggest the use of this benchmark set as a "sanity check" against overfitting to too small molecular cases.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

PubMed

van de Streek, Jacco; Neumann, Marcus A

2010-10-01

This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

Mass density fluctuations in quantum and classical descriptions of liquid water

NASA Astrophysics Data System (ADS)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

2017-06-01

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

Mass density fluctuations in quantum and classical descriptions of liquid water

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

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and bothmore » the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.« less

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

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

Gu, Bang-Ming; Lin, He; Zhu, Shun-Guan, E-mail: zhusguan@yahoo.com

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0–100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMXmore » and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.« less

Redshifts of groups and clusters in the rich superclusters 1451+22 and 1615+43

NASA Technical Reports Server (NTRS)

Ciardullo, R.; Ford, H.; Bartko, F.; Harms, R.

1983-01-01

Redshift measurements and finding charts are presented for galaxy clusters in the field of two rich, distant superclusters. Both systems are shown to have morphological and dynamical properties similar to the nearby superclusters, including small internal velocity dispersions and high density contrasts in redshift space. This data is consistent with two interpretations: either both superclusters are highly flattened systems with major axes close to the plane of the sky, or the observed velocity dispersions do not arise from unperturbed Hubble flow. If the latter explanation is correct, these radial velocity data are a powerful probe of the large scale matter density in the universe.

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

Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de; Lilienfeld, O. Anatole von

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlightmore » the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.« less

Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods.

PubMed

Torres, Edmanuel; DiLabio, Gino A

2013-08-13

Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.

Molecular adsorption on metal surfaces with van der Waals density functionals

NASA Astrophysics Data System (ADS)

Li, Guo; Tamblyn, Isaac; Cooper, Valentino R.; Gao, Hong-Jun; Neaton, Jeffrey B.

2012-03-01

The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces.

Many-body dispersion effects in the binding of adsorbates on metal surfaces

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

Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre

2015-09-14

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic–inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding ofmore » adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate–surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.« less

The nature of three-body interactions in DFT: Exchange and polarization effects

NASA Astrophysics Data System (ADS)

Hapka, Michał; Rajchel, Łukasz; Modrzejewski, Marcin; Schäffer, Rainer; Chałasiński, Grzegorz; Szcześniak, Małgorzata M.

2017-08-01

We propose a physically motivated decomposition of density functional theory (DFT) 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the wave function of the trimer and is found to be challenging for density functional approximations (DFAs). The remaining density-deformation nonadditivity is less dependent upon the DFAs. Numerical demonstration is carried out for rare gas atom trimers, Ar2-HX (X = F, Cl) complexes, and small hydrogen-bonded and van der Waals molecular systems. None of the tested semilocal, hybrid, and range-separated DFAs properly accounts for the nonadditive exchange in dispersion-bonded trimers. By contrast, for hydrogen-bonded systems, range-separated DFAs achieve a qualitative agreement to within 20% of the reference exchange energy. A reliable performance for all systems is obtained only when the monomers interact through the Hartree-Fock potential in the dispersion-free Pauli blockade scheme. Additionally, we identify the nonadditive second-order exchange-dispersion energy as an important but overlooked contribution in force-field-like dispersion corrections. Our results suggest that range-separated functionals do not include this component, although semilocal and global hybrid DFAs appear to imitate it in the short range.

A first-principles examination of the asymmetric induction model in the binap/Rh(I)-catalysed 1,4-addition of phenylboronic acid to cyclic enones by density functional theory calculations.

PubMed

Qin, Hua-Li; Chen, Xiao-Qing; Huang, Yi-Zhen; Kantchev, Eric Assen B

2014-09-26

First-principles modelling of the diastereomeric transition states in the enantiodiscrimination stage of the catalytic cycle can reveal intimate details about the mechanism of enantioselection. This information can be invaluable for further improvement of the catalytic protocols by rational design. Herein, we present a density functional theory (IEFPCM/PBE0/DGDZVP level of theory) modelling of the carborhodation step for the asymmetric 1,4-arylation of cyclic α,β-unsaturated ketones mediated by a [(binap)Rh(I)] catalyst. The calculations completely support the older, qualitative, pictorial model predicting the sense of the asymmetric induction for both the chelating diphosphane (binap) and the more recent chiral diene (Phbod) ligands, while also permitting quantification of the enantiomeric excess (ee). The effect of dispersion interaction correction and basis sets has been also investigated. Dispersion-corrected functionals and solvation models significantly improve the predicted ee values. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Author Correction: Discovery of rapid whistlers close to Jupiter implying lightning rates similar to those on Earth

NASA Astrophysics Data System (ADS)

Kolmašová, Ivana; Imai, Masafumi; Santolík, Ondřej; Kurth, William S.; Hospodarsky, George B.; Gurnett, Donald A.; Connerney, John E. P.; Bolton, Scott J.

2018-06-01

In the version of this Letter originally published, in the second sentence of the last paragraph before the Methods section the word `altitudes' was mistakenly used in place of the word `latitudes'. The sentence has now been corrected accordingly to: `Low-dispersion class 1 events indicate that low-density ionospheric regions predominantly occur in the northern hemisphere at latitudes between 20° and 70°.'

Gravity or turbulence? IV. Collapsing cores in out-of-virial disguise

NASA Astrophysics Data System (ADS)

Ballesteros-Paredes, Javier; Vázquez-Semadeni, Enrique; Palau, Aina; Klessen, Ralf S.

2018-06-01

We study the dynamical state of massive cores by using a simple analytical model, an observational sample, and numerical simulations of collapsing massive cores. From the analytical model, we find that cores increase their column density and velocity dispersion as they collapse, resulting in a time evolution path in the Larson velocity dispersion-size diagram from large sizes and small velocity dispersions to small sizes and large velocity dispersions, while they tend to equipartition between gravity and kinetic energy. From the observational sample, we find that: (a) cores with substantially different column densities in the sample do not follow a Larson-like linewidth-size relation. Instead, cores with higher column densities tend to be located in the upper-left corner of the Larson velocity dispersion σv, 3D-size R diagram, a result explained in the hierarchical and chaotic collapse scenario. (b) Cores appear to have overvirial values. Finally, our numerical simulations reproduce the behavior predicted by the analytical model and depicted in the observational sample: collapsing cores evolve towards larger velocity dispersions and smaller sizes as they collapse and increase their column density. More importantly, however, they exhibit overvirial states. This apparent excess is due to the assumption that the gravitational energy is given by the energy of an isolated homogeneous sphere. However, such excess disappears when the gravitational energy is correctly calculated from the actual spatial mass distribution. We conclude that the observed energy budget of cores is consistent with their non-thermal motions being driven by their self-gravity and in the process of dynamical collapse.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

PubMed

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Substitution Structures of Large Molecules and Medium Range Correlations in Quantum Chemistry Calculations

NASA Astrophysics Data System (ADS)

Evangelisti, Luca; Pate, Brooks

2017-06-01

A study of the minimally exciting topic of agreement between experimental and measured rotational constants of molecules was performed on a set of large molecules with 16-18 heavy atoms (carbon and oxygen). The molecules are: nootkatone (C_{15}H_{22}O), cedrol (C_{15}H_{26}O), ambroxide (C_{16}H_{28}O), sclareolide (C_{16}H_{22}O_{2}), and dihydroartemisinic acid (C_{15}H_{24}O_{2}). For this set of molecules we obtained 13C-subsitution structures for six molecules (this includes two conformers of nootkatone). A comparison of theoretical structures and experimental substitution structures was performed in the spirit of the recent work of Grimme and Steinmetz.[1] Our analysis focused the center-of-mass distance of the carbon atoms in the molecules. Four different computational methods were studied: standard DFT (B3LYP), dispersion corrected DFT (B3LYP-D3BJ), hybrid DFT with dispersion correction (B2PLYP-D3), and MP2. A significant difference in these theories is how they handle medium range correlation of electrons that produce dispersion forces. For larger molecules, these dispersion forces produce an overall contraction of the molecule around the center-of-mass. DFT poorly treats this effect and produces structures that are too expanded. MP2 calculations overestimate the correction and produce structures that are too compact. Both dispersion corrected DFT methods produce structures in excellent agreement with experiment. The analysis shows that the difference in computational methods can be described by a linear error in the center-of-mass distance. This makes it possible to correct poorer performing calculations with a single scale factor. We also reexamine the issue of the "Costain error" in substitution structures and show that it is significantly larger in these systems than in the smaller molecules used by Costain to establish the error limits. [1] Stefan Grimme and Marc Steinmetz, "Effects of London dispersion correction in density functional theory on structures of organic molecules in the gas phase", Phys. Chem. Chem. Phys. 15, 16031-16042 (2013).

IR spectrum of the protonated neurotransmitter 2-phenylethylamine: dispersion and anharmonicity of the NH3(+)-π interaction.

PubMed

Bouchet, Aude; Schütz, Markus; Chiavarino, Barbara; Crestoni, Maria Elisa; Fornarini, Simonetta; Dopfer, Otto

2015-10-21

The structure and dynamics of the highly flexible side chain of (protonated) phenylethylamino neurotransmitters are essential for their function. The geometric, vibrational, and energetic properties of the protonated neutrotransmitter 2-phenylethylamine (H(+)PEA) are characterized in the N-H stretch range by infrared photodissociation (IRPD) spectroscopy of cold ions using rare gas tagging (Rg = Ne and Ar) and anharmonic calculations at the B3LYP-D3/(aug-)cc-pVTZ level including dispersion corrections. A single folded gauche conformer (G) protonated at the basic amino group and stabilized by an intramolecular NH(+)-π interaction is observed. The dispersion-corrected density functional theory calculations reveal the important effects of dispersion on the cation-π interaction and the large vibrational anharmonicity of the NH3(+) group involved in the NH(+)-π hydrogen bond. They allow for assigning overtone and combination bands and explain anomalous intensities observed in previous IR multiple-photon dissociation spectra. Comparison with neutral PEA reveals the large effects of protonation on the geometric and electronic structure.

A wide range real-time synchronous demodulation system for the dispersion interferometer on HL-2M

NASA Astrophysics Data System (ADS)

Wu, Tongyu; Zhang, Wei; Yin, Zejie

2017-09-01

A real-time synchronous demodulation system has been developed for the dispersion interferometer on a HL-2M tokamak. The system is based on the phase extraction method which uses a ratio of modulation amplitudes. A high-performance field programmable gate array with pipeline process capabilities is used to realize the real time synchronous demodulation algorithm. A fringe jump correction algorithm is applied to follow the fast density changes of the plasma. By using the Peripheral Component Interconnect Express protocol, the electronics can perform real-time density feedback with a temporal resolution of 100 ns. Some experimental results presented show that the electronics can obtain a wide measurement range of 2.28 × 1022 m-2 with high precision.

The propagator of stochastic electrodynamics

NASA Astrophysics Data System (ADS)

Cavalleri, G.

1981-01-01

The "elementary propagator" for the position of a free charged particle subject to the zero-point electromagnetic field with Lorentz-invariant spectral density ~ω3 is obtained. The nonstationary process for the position is solved by the stationary process for the acceleration. The dispersion of the position elementary propagator is compared with that of quantum electrodynamics. Finally, the evolution of the probability density is obtained starting from an initial distribution confined in a small volume and with a Gaussian distribution in the velocities. The resulting probability density for the position turns out to be equal, to within radiative corrections, to ψψ* where ψ is the Kennard wave packet. If the radiative corrections are retained, the present result is new since the corresponding expression in quantum electrodynamics has not yet been found. Besides preceding quantum electrodynamics for this problem, no renormalization is required in stochastic electrodynamics.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

PubMed

van de Streek, Jacco; Neumann, Marcus A

2014-12-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

PubMed Central

van de Streek, Jacco; Neumann, Marcus A.

2014-01-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom. PMID:25449625

Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.

PubMed

Fekete, Attila; Komáromi, István

2016-12-07

A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible reaction mechanism with the aid of potential energy surface scans and second geometrical derivatives calculated at the stationary points, and (ii) we investigated the applicability of the dispersion corrected density functional methods in comparison with the popular hybrid generalized gradient approximations (GGA) method (B3LYP) without such a correction in the QM/MM calculations for this particular problem. In the resting state of papain the ion pair and neutral forms of the Cys-His catalytic dyad have approximately the same energy and they are separated by only a small barrier. Zero point vibrational energy correction shifted this equilibrium slightly to the neutral form. On the other hand, the electrostatic solvation free energy corrections, calculated using the Poisson-Boltzmann method for the structures sampled from molecular dynamics simulation trajectories, resulted in a more stable ion-pair form. All methods we applied predicted at least a two elementary step acylation process via a zwitterionic tetrahedral intermediate. Using dispersion corrected DFT methods the thioester S-C bond formation and the proton transfer from histidine occur in the same elementary step, although not synchronously. The proton transfer lags behind (or at least does not precede) the S-C bond formation. The predicted transition state corresponds mainly to the S-C bond formation while the proton is still on the histidine Nδ atom. In contrast, the B3LYP method using larger basis sets predicts a transition state in which the S-C bond is almost fully formed and the transition state can be mainly featured by the Nδ(histidine) to N(amid) proton transfer. Considerably lower activation energy was predicted (especially by the B3LYP method) for the next amide bond breaking elementary step of acyl-enzyme formation. Deacylation appeared to be a single elementary step process in all the methods we applied.

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

NASA Astrophysics Data System (ADS)

Tarakeshwar, P.; Kim, Kwang S.; Kraka, Elfi; Cremer, Dieter

2001-10-01

The van der Waals complexes benzene-argon (BAr), fluorobenzene-argon (FAr), p-difluorobenzene-argon (DAr) are investigated at the second-order Møller-Plesset (MP2) level of theory using the 6-31+G(d), cc-pVDZ, aug-cc-pVTZ, and [7s4p2d1f/4s3p1d/3s1p] basis sets. Geometries, binding energies, harmonic vibrational frequencies, and density distribution are calculated where basis set superposition errors are corrected with the counterpoise method. Binding energies turn out to be almost identical (MP2/[7s4p2d1f/4s3p1d/3s1p]: 408, 409, 408 cm-1) for BAr, FAr, and DAr. Vibrationally corrected binding energies (357, 351, 364 cm-1) agree well with experimental values (340, 344, and 339 cm-1). Symmetry adapted perturbation theory (SAPT) is used to decompose binding energies and to examine the influence of attractive and repulsive components. Fluorine substituents lead to a contraction of the π density of the benzene ring, thus reducing the destabilizing exchange-repulsion and exchange-induction effects. At the same time, both the polarizing power and the polarizability of the π-density of the benzene derivative decreases thus reducing stabilizing induction and dispersion interactions. Stabilizing and destabilizing interactions largely cancel each other out to give comparable binding energies. The equilibrium geometry of the Ar complex is also a result of the decisive influence of exchange-repulsion and dispersive interactions.

Error estimates for (semi-)empirical dispersion terms and large biomacromolecules.

PubMed

Korth, Martin

2013-10-14

The first-principles modeling of biomaterials has made tremendous advances over the last few years with the ongoing growth of computing power and impressive developments in the application of density functional theory (DFT) codes to large systems. One important step forward was the development of dispersion corrections for DFT methods, which account for the otherwise neglected dispersive van der Waals (vdW) interactions. Approaches at different levels of theory exist, with the most often used (semi-)empirical ones based on pair-wise interatomic C6R(-6) terms. Similar terms are now also used in connection with semiempirical QM (SQM) methods and density functional tight binding methods (SCC-DFTB). Their basic structure equals the attractive term in Lennard-Jones potentials, common to most force field approaches, but they usually use some type of cutoff function to make the mixing of the (long-range) dispersion term with the already existing (short-range) dispersion and exchange-repulsion effects from the electronic structure theory methods possible. All these dispersion approximations were found to perform accurately for smaller systems, but error estimates for larger systems are very rare and completely missing for really large biomolecules. We derive such estimates for the dispersion terms of DFT, SQM and MM methods using error statistics for smaller systems and dispersion contribution estimates for the PDBbind database of protein-ligand interactions. We find that dispersion terms will usually not be a limiting factor for reaching chemical accuracy, though some force fields and large ligand sizes are problematic.

Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

NASA Astrophysics Data System (ADS)

Nadler, Roger; Sanz, Javier Fdez.

2012-09-01

A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational approaches are considered. First, the standard generalized gradient approximation (GGA) functional PBE is employed. Second, an additional energy term is further included that adds a semi-empirically derived dispersion correction (PBE-D2), and, finally, a recently proposed functional that includes van der Waals (vdW) interactions directly in its functional form (optB86b-vdW) was used to represent the state-of-the art of DFT functionals. The monomeric water adsorption was first considered in order to explore the dependency of geometry on the details of the model slab used to represent it (size, thickness, coverage). When the dispersion corrections are included the Au-H2O interaction is stronger, as manifested by the smaller dAu-O and stronger adsorption energies. Additionally, the interfacial region between Au(1 1 1) slab surfaces and a liquid water layer was investigated with Born-Oppenheimer molecular dynamics (BOMD) using the same functionals. Two or three interfacial orientations can be determined, depending on the theoretical methodology applied. Closest to the surface, H2O is adsorbed O-down, whereas further away it is oriented with one OH bond pointing to the surface and the molecular plane parallel to the normal direction. For the optB86b-vdW functional a third orientation is found where one H atom points into the bulk water layer and the second OH bond is oriented parallel to the metal surface. As for the water density in the first adsorption layer we find a very small increase of roughly 8%. From the analysis of vibrational spectra a weakening of the H-bond network is observed upon the inclusion of the Au(1 1 1) slab, however, no disruption of H-bonds is observed. While the PBE and PBE-D2 spectra are very similar, the optB86b-vdW spectrum shows that the H-bonds are even more weakened.

A study of the chiro-optical properties of Carvone

NASA Astrophysics Data System (ADS)

Lambert, Jason

2011-10-01

The intrinsic optical rotatory dispersion (IORD) and circular dichroism (CD) of the conformationally flexible carvone molecule has been investigated in 17 solvents and compared with results from calculations for the ``free'' (gas phase) molecule. The G3 method was used to determine the relative energies of the six conformers. The ORD of (R)-(-)-carvone at 589 nm was calculated using coupled cluster and density-functional methods, including temperature-dependent vibrational corrections. Vibrational corrections are significant and are primarily associated with normal modes involving the stereogenic carbon atom and the carbonyl group, whose n->&*circ; excitation plays a significant role in the chiroptical response of carvone. However, without the vibrational correction the calculated ORD is of opposite sign to that of the experiment for the CCSD and B3LYP methods. Calculations performed in solution using the PCM model were also opposite in sign to of the experiment when using the B3LYP density functional.

Influence of local-field corrections on Thomson scattering in collision-dominated two-component plasmas.

PubMed

Fortmann, Carsten; Wierling, August; Röpke, Gerd

2010-02-01

The dynamic structure factor, which determines the Thomson scattering spectrum, is calculated via an extended Mermin approach. It incorporates the dynamical collision frequency as well as the local-field correction factor. This allows to study systematically the impact of electron-ion collisions as well as electron-electron correlations due to degeneracy and short-range interaction on the characteristics of the Thomson scattering signal. As such, the plasmon dispersion and damping width is calculated for a two-component plasma, where the electron subsystem is completely degenerate. Strong deviations of the plasmon resonance position due to the electron-electron correlations are observed at increasing Brueckner parameters r(s). These results are of paramount importance for the interpretation of collective Thomson scattering spectra, as the determination of the free electron density from the plasmon resonance position requires a precise theory of the plasmon dispersion. Implications due to different approximations for the electron-electron correlation, i.e., different forms of the one-component local-field correction, are discussed.

Revisiting the Balazs thought experiment in the case of a left-handed material: electromagnetic-pulse-induced displacement of a dispersive, dissipative negative-index slab.

PubMed

Chau, Kenneth J; Lezec, Henri J

2012-04-23

We propose a set of postulates to describe the mechanical interaction between a plane-wave electromagnetic pulse and a dispersive, dissipative slab having a refractive index of arbitrary sign. The postulates include the Abraham electromagnetic momentum density, a generalized Lorentz force law, and a model for absorption-driven mass transfer from the pulse to the medium. These opto-mechanical mechanisms are incorporated into a one-dimensional finite-difference time-domain algorithm that solves Maxwell's equations and calculates the instantaneous force densities exerted by the pulse onto the slab, the momentum-per-unit-area of the pulse and slab, and the trajectories of the slab and system center-of-mass. We show that the postulates are consistent with conservation of global energy, momentum, and center-of-mass velocity at all times, even for cases in which the refractive index of the slab is negative or zero. Consistency between the set of postulates and well-established conservation laws reinforces the Abraham momentum density as the one true electromagnetic momentum density and enables, for the first time, identification of the correct form of the electromagnetic mass density distribution and development of an explicit model for mass transfer due to absorption, for the most general case of a ponderable medium that is both dispersive and dissipative. © 2012 Optical Society of America

Resolving the disc-halo degeneracy - I: a look at NGC 628

NASA Astrophysics Data System (ADS)

Aniyan, S.; Freeman, K. C.; Arnaboldi, M.; Gerhard, O. E.; Coccato, L.; Fabricius, M.; Kuijken, K.; Merrifield, M.; Ponomareva, A. A.

2018-05-01

The decomposition of the rotation curve of galaxies into contribution from the disc and dark halo remains uncertain and depends on the adopted mass-to-light ratio (M/L) of the disc. Given the vertical velocity dispersion of stars and disc scale height, the disc surface mass density and hence the M/L can be estimated. We address a conceptual problem with previous measurements of the scale height and dispersion. When using this method, the dispersion and scale height must refer to the same population of stars. The scale height is obtained from near-infrared (IR) studies of edge-on galaxies and is weighted towards older kinematically hotter stars, whereas the dispersion obtained from integrated light in the optical bands includes stars of all ages. We aim to extract the dispersion for the hotter stars, so that it can then be used with the correct scale height to obtain the disc surface mass density. We use a sample of planetary nebulae (PNe) as dynamical tracers in the face-on galaxy NGC 628. We extract two different dispersions from its velocity histogram - representing the older and younger PNe. We also present complementary stellar absorption spectra in the inner regions of this galaxy and use a direct pixel fitting technique to extract the two components. Our analysis concludes that previous studies, which do not take account of the young disc, underestimate the disc surface mass density by a factor of ˜2. This is sufficient to make a maximal disc for NGC 628 appear like a submaximal disc.

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

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

DiLabio, Gino A., E-mail: Gino.DiLabio@nrc.ca; Department of Chemistry, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7; Koleini, Mohammad

2014-05-14

Dispersion-correcting potentials (DCPs) are atom-centered Gaussian functions that are applied in a manner that is similar to effective core potentials. Previous work on DCPs has focussed on their use as a simple means of improving the ability of conventional density-functional theory methods to predict the binding energies of noncovalently bonded molecular dimers. We show in this work that DCPs developed for use with the LC-ωPBE functional along with 6-31+G(2d,2p) basis sets are capable of simultaneously improving predicted noncovalent binding energies of van der Waals dimer complexes and covalent bond dissociation enthalpies in molecules. Specifically, the DCPs developed herein for themore » C, H, N, and O atoms provide binding energies for a set of 66 noncovalently bonded molecular dimers (the “S66” set) with a mean absolute error (MAE) of 0.21 kcal/mol, which represents an improvement of more than a factor of 10 over unadorned LC-ωPBE/6-31+G(2d,2p) and almost a factor of two improvement over LC-ωPBE/6-31+G(2d,2p) used in conjunction with the “D3” pairwise dispersion energy corrections. In addition, the DCPs reduce the MAE of calculated X-H and X-Y (X,Y = C, H, N, O) bond dissociation enthalpies for a set of 40 species from 3.2 kcal/mol obtained with unadorned LC-ωPBE/6-31+G(2d,2p) to 1.6 kcal/mol. Our findings demonstrate that broad improvements to the performance of DFT methods may be achievable through the use of DCPs.« less

Plasmon dispersion and Coulomb drag in low-density electron bi-layers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (xc) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a new approach, which employs dynamic xc kernels in the calculation of the bi-layer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. We observe that both optical and acoustical plasmon modes are strongly affected by xc corrections and shift in opposite directions with decreasing density. This is in stark contrast with the tendency observed within the random phase approximation (RPA). We find that the introduction of xc corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the RPA is found to disappear when the xc corrections are included. Our numerical results are in good agreement with the results of recent experiments by M. Kellogg et al., Solid State Commun. 123, 515 (2002).

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

PubMed

Blood-Forsythe, Martin A; Markovich, Thomas; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

2016-03-01

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al. , J. Chem. Phys. , 2014, 140 , 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C 60 @C 60 H 28 buckyball catcher host-guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ∼20% (on average) that can extend well beyond 100%.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

On-sky Closed-loop Correction of Atmospheric Dispersion for High-contrast Coronagraphy and Astrometry

NASA Astrophysics Data System (ADS)

Pathak, P.; Guyon, O.; Jovanovic, N.; Lozi, J.; Martinache, F.; Minowa, Y.; Kudo, T.; Kotani, T.; Takami, H.

2018-02-01

Adaptive optic (AO) systems delivering high levels of wavefront correction are now common at observatories. One of the main limitations to image quality after wavefront correction comes from atmospheric refraction. An atmospheric dispersion compensator (ADC) is employed to correct for atmospheric refraction. The correction is applied based on a look-up table consisting of dispersion values as a function of telescope elevation angle. The look-up table-based correction of atmospheric dispersion results in imperfect compensation leading to the presence of residual dispersion in the point spread function (PSF) and is insufficient when sub-milliarcsecond precision is required. The presence of residual dispersion can limit the achievable contrast while employing high-performance coronagraphs or can compromise high-precision astrometric measurements. In this paper, we present the first on-sky closed-loop correction of atmospheric dispersion by directly using science path images. The concept behind the measurement of dispersion utilizes the chromatic scaling of focal plane speckles. An adaptive speckle grid generated with a deformable mirror (DM) that has a sufficiently large number of actuators is used to accurately measure the residual dispersion and subsequently correct it by driving the ADC. We have demonstrated with the Subaru Coronagraphic Extreme AO (SCExAO) system on-sky closed-loop correction of residual dispersion to <1 mas across H-band. This work will aid in the direct detection of habitable exoplanets with upcoming extremely large telescopes (ELTs) and also provide a diagnostic tool to test the performance of instruments which require sub-milliarcsecond correction.

Effect of tubing length on the dispersion correction of an arterially sampled input function for kinetic modeling in PET.

PubMed

O'Doherty, Jim; Chilcott, Anna; Dunn, Joel

2015-11-01

Arterial sampling with dispersion correction is routinely performed for kinetic analysis of PET studies. Because of the the advent of PET-MRI systems, non-MR safe instrumentation will be required to be kept outside the scan room, which requires the length of the tubing between the patient and detector to increase, thus worsening the effects of dispersion. We examined the effects of dispersion in idealized radioactive blood studies using various lengths of tubing (1.5, 3, and 4.5 m) and applied a well-known transmission-dispersion model to attempt to correct the resulting traces. A simulation study was also carried out to examine noise characteristics of the model. The model was applied to patient traces using a 1.5 m acquisition tubing and extended to its use at 3 m. Satisfactory dispersion correction of the blood traces was achieved in the 1.5 m line. Predictions on the basis of experimental measurements, numerical simulations and noise analysis of resulting traces show that corrections of blood data can also be achieved using the 3 m tubing. The effects of dispersion could not be corrected for the 4.5 m line by the selected transmission-dispersion model. On the basis of our setup, correction of dispersion in arterial sampling tubing up to 3 m by the transmission-dispersion model can be performed. The model could not dispersion correct data acquired using a 4.5 m arterial tubing.

van der Waals forces and confinement in carbon nanopores: Interaction between CH 4, COOH, NH 3, OH, SH and single-walled carbon nanotubes

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

2016-04-13

Interactions between CH 4, COOH, NH 3, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C 6/r 6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH 3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks wasmore » predicted by means of Fukui functions.« less

A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface

NASA Astrophysics Data System (ADS)

Yuk, Simuck F.; Asthagiri, Aravind

2014-11-01

We used dispersion-corrected density function theory (DFT) to investigate the enantiospecific adsorption of R- and S-methyl lactate on the chiral Cu (643)R surface. Initial study of methyl lactate adsorbed on the Cu (111) surface revealed that the most strongly bound states are associated with interaction of the hydroxyl and alkoxide group with the surface. Using dispersion-corrected DFT-derived pre-factors and desorption energies within the Redhead analysis predicts peak temperatures that are in relatively good agreement with experimental values for molecular methyl lactate desorption from both the Cu (111) and Cu (643)R surface. The global minimum of S-methyl lactate is more firmly bound by 9.5 kJ/mol over its enantiomer on the Cu (643)R surface, with a peak temperature difference of 25 K versus an experimental value of 12 K.

Equations of state for crystalline zirconium iodide: The role of dispersion

NASA Astrophysics Data System (ADS)

Rossi, Matthew L.; Taylor, Christopher D.

2013-02-01

We present the first-principle equations of state of several zirconium iodides, ZrI2, ZrI3, and ZrI4, computed using density functional theory methods that apply various methods for introducing the dispersion correction. Iodides formed due to reaction of molecular or atomic iodine with zirconium and zircaloys are of particular interest due to their application to the cladding material used in the fabrication of nuclear fuel rods. Stress corrosion cracking (SCC), associated with fission product chemistry with the clad material, is a major concern in the life cycle of nuclear fuels, as many of the observed rod failures have occurred due to pellet-cladding chemical interactions (PCCI) [A. Atrens, G. Dannhäuser, G. Bäro, Stress-corrosion-cracking of zircaloy-4 cladding tubes, Journal of Nuclear Materials 126 (1984) 91-102; P. Rudling, R. Adamson, B. Cox, F. Garzarolli, A. Strasser, High burn-up fuel issues, Nuclear Engineering and Technology 40 (2008) 1-8]. A proper understanding of the physical properties of the corrosion products is, therefore, required for the development of a comprehensive SCC model. In this particular work, we emphasize that, while existing modeling techniques include methods to compute crystal structures and associated properties, it is important to capture intermolecular forces not traditionally included, such as van der Waals (dispersion) correction. Furthermore, crystal structures with stoichiometries favoring a high I:Zr ratio are found to be particularly sensitive, such that traditional density functional theory approaches that do not incorporate dispersion incorrectly predict significantly larger volumes of the lattice. This latter point is related to the diffuse nature of the iodide electron cloud.

Digital algorithm for dispersion correction in optical coherence tomography for homogeneous and stratified media.

PubMed

Marks, Daniel L; Oldenburg, Amy L; Reynolds, J Joshua; Boppart, Stephen A

2003-01-10

The resolution of optical coherence tomography (OCT) often suffers from blurring caused by material dispersion. We present a numerical algorithm for computationally correcting the effect of material dispersion on OCT reflectance data for homogeneous and stratified media. This is experimentally demonstrated by correcting the image of a polydimethyl siloxane microfludic structure and of glass slides. The algorithm can be implemented using the fast Fourier transform. With broad spectral bandwidths and highly dispersive media or thick objects, dispersion correction becomes increasingly important.

Digital Algorithm for Dispersion Correction in Optical Coherence Tomography for Homogeneous and Stratified Media

NASA Astrophysics Data System (ADS)

Marks, Daniel L.; Oldenburg, Amy L.; Reynolds, J. Joshua; Boppart, Stephen A.

2003-01-01

The resolution of optical coherence tomography (OCT) often suffers from blurring caused by material dispersion. We present a numerical algorithm for computationally correcting the effect of material dispersion on OCT reflectance data for homogeneous and stratified media. This is experimentally demonstrated by correcting the image of a polydimethyl siloxane microfludic structure and of glass slides. The algorithm can be implemented using the fast Fourier transform. With broad spectral bandwidths and highly dispersive media or thick objects, dispersion correction becomes increasingly important.

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

NASA Astrophysics Data System (ADS)

van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

2018-03-01

Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

Effective absorption correction for energy dispersive X-ray mapping in a scanning transmission electron microscope: analysing the local indium distribution in rough samples of InGaN alloy layers.

PubMed

Wang, X; Chauvat, M-P; Ruterana, P; Walther, T

2017-12-01

We have applied our previous method of self-consistent k*-factors for absorption correction in energy-dispersive X-ray spectroscopy to quantify the indium content in X-ray maps of thick compound InGaN layers. The method allows us to quantify the indium concentration without measuring the sample thickness, density or beam current, and works even if there is a drastic local thickness change due to sample roughness or preferential thinning. The method is shown to select, point-by-point in a two-dimensional spectrum image or map, the k*-factor from the local Ga K/L intensity ratio that is most appropriate for the corresponding sample geometry, demonstrating it is not the sample thickness measured along the electron beam direction but the optical path length the X-rays have to travel through the sample that is relevant for the absorption correction. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

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

Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.

2014-08-01

The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an aminemore » tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.« less

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

Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es; Moreno-Ventas Bravo, A. I.

We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components ofmore » the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.« less

Evaluation of van der Waals density functionals for layered materials

NASA Astrophysics Data System (ADS)

Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

2018-03-01

In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2014-03-25

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored in this paper by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the trainingmore » and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. Finally, the range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.« less

A correction for Dupuit-Forchheimer interface flow models of seawater intrusion in unconfined coastal aquifers

NASA Astrophysics Data System (ADS)

Koussis, Antonis D.; Mazi, Katerina; Riou, Fabien; Destouni, Georgia

2015-06-01

Interface flow models that use the Dupuit-Forchheimer (DF) approximation for assessing the freshwater lens and the seawater intrusion in coastal aquifers lack representation of the gap through which fresh groundwater discharges to the sea. In these models, the interface outcrops unrealistically at the same point as the free surface, is too shallow and intersects the aquifer base too far inland, thus overestimating an intruding seawater front. To correct this shortcoming of DF-type interface solutions for unconfined aquifers, we here adapt the outflow gap estimate of an analytical 2-D interface solution for infinitely thick aquifers to fit the 50%-salinity contour of variable-density solutions for finite-depth aquifers. We further improve the accuracy of the interface toe location predicted with depth-integrated DF interface solutions by ∼20% (relative to the 50%-salinity contour of variable-density solutions) by combining the outflow-gap adjusted aquifer depth at the sea with a transverse-dispersion adjusted density ratio (Pool and Carrera, 2011), appropriately modified for unconfined flow. The effectiveness of the combined correction is exemplified for two regional Mediterranean aquifers, the Israel Coastal and Nile Delta aquifers.

Effect of Dispersion on Surface Interactions of Cobalt(II) Octaethylporphyrin Monolayer on Au(111) and HOPG(0001) Substrates: a Comparative First Principles Study

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

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, Kerry W.

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly tomore » Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff–Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin–substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.« less

Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study.

PubMed

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, K W

2014-07-21

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff-Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin-substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

Experimental artefacts occurring during atom probe tomography analysis of oxide nanoparticles in metallic matrix: Quantification and correction

NASA Astrophysics Data System (ADS)

Hatzoglou, C.; Radiguet, B.; Pareige, P.

2017-08-01

Oxide Dispersion Strengthened (ODS) steels are promising candidates for future nuclear reactors, partly due to the fine dispersion of the nanoparticles they contain. Until now, there was no consensus as to the nature of the nanoparticles because their analysis pushed the techniques to their limits and in consequence, introduced some artefacts. In this study, the artefacts that occur during atom probe tomography analysis are quantified. The artefacts quantification reveals that the particles morphology, chemical composition and atomic density are biased. A model is suggested to correct these artefacts in order to obtain a fine and accurate characterization of the nanoparticles. This model is based on volume fraction calculation and an analytical expression of the atomic density. Then, the studied ODS steel reveals nanoparticles, pure in Y, Ti and O, with a core/shell structure. The shell is rich in Cr. The Cr content of the shell is dependent on that of the matrix by a factor of 1.5. This study also shows that 15% of the atoms that were initially in the particles are not detected during the analysis. This only affects O atoms. The particle stoichiometry evolves from YTiO2 for the smallest observed (<2 nm) to Y2TiO5 for the biggest (>8 nm).

Kinematics, turbulence, and star formation of z ˜ 1 strongly lensed galaxies seen with MUSE

NASA Astrophysics Data System (ADS)

Patrício, V.; Richard, J.; Carton, D.; Contini, T.; Epinat, B.; Brinchmann, J.; Schmidt, K. B.; Krajnović, D.; Bouché, N.; Weilbacher, P. M.; Pelló, R.; Caruana, J.; Maseda, M.; Finley, H.; Bauer, F. E.; Martinez, J.; Mahler, G.; Lagattuta, D.; Clément, B.; Soucail, G.; Wisotzki, L.

2018-06-01

We analyse a sample of eight highly magnified galaxies at redshift 0.6 < z < 1.5 observed with MUSE, exploring the resolved properties of these galaxies at sub-kiloparsec scales. Combining multiband HST photometry and MUSE spectra, we derive the stellar mass, global star formation rates (SFRs), extinction and metallicity from multiple nebular lines, concluding that our sample is representative of z ˜ 1 star-forming galaxies. We derive the 2D kinematics of these galaxies from the [O II ] emission and model it with a new method that accounts for lensing effects and fits multiple images simultaneously. We use these models to calculate the 2D beam-smearing correction and derive intrinsic velocity dispersion maps. We find them to be fairly homogeneous, with relatively constant velocity dispersions between 15 and 80 km s-1 and Gini coefficient of {≲ }0.3. We do not find any evidence for higher (or lower) velocity dispersions at the positions of bright star-forming clumps. We derive resolved maps of dust attenuation and attenuation-corrected SFRs from emission lines for two objects in the sample. We use this information to study the relation between resolved SFR and velocity dispersion. We find that these quantities are not correlated, and the high-velocity dispersions found for relatively low star-forming densities seems to indicate that, at sub-kiloparsec scales, turbulence in high-z discs is mainly dominated by gravitational instability rather than stellar feedback.

Synthesis and First Principles Investigation of HMX/NMP Cocrystal Explosive

NASA Astrophysics Data System (ADS)

Lin, He; Zhu, Shun-Guan; Zhang, Lin; Peng, Xin-Hua; LI, Hong-Zhen

2013-10-01

1,3,5,7-Tetranitro-l,3,5,7-tetrazocine (HMX)/N-methyl-2-pyrrolidone (NMP) cocrystal explosive was prepared by a solution evaporation method. This cocrystal explosive crystallized in the trigonal system (space group ? ), with cell parameters a = 16.605(8) Å and c = 31.496(4) Å. Theoretical investigations of the formation mechanism of HMX/NMP cocrystal were carried out in Cambridge serial total energy package (CASTEP) based on dispersion-corrected density functional theory (DFT-D) with a plane wave scheme. The exchange-correlation potential was treated with the Perdew-Burke-Ernzerhof function of generalized gradient approximation, and dispersion force was correlated using Grimme's method. The band structure, density of states, projected density of states, and Mulliken populations were calculated at the generalized gradient approximation level. The results showed that the main host-guest interactions in HMX/NMP cocrystal were hydrogen bonds and stacking interactions, which were the same as those analyzed using X-ray diffraction. Theoretical investigations of HMX/NMP cocrystal explosive may provide the basis for the preparation of cocrystal explosive composed of HMX and energetic materials.

Diffuse optical tomography with structured-light patterns to quantify breast density

NASA Astrophysics Data System (ADS)

Kwong, Jessica; Nouizi, Farouk; Cho, Jaedu; Zheng, Jie; Li, Yifan; Chen, Jeon-hor; Su, Min-Ying; Gulsen, Gultekin

2016-02-01

Breast density is an independent risk factor for breast cancer, where women with denser breasts are more likely to develop cancer. By identifying women at higher risk, healthcare providers can suggest screening at a younger age to effectively diagnose and treat breast cancer in its earlier stages. Clinical risk assessment models currently do not incorporate breast density, despite its strong correlation with breast cancer. Current methods to measure breast density rely on mammography and MRI, both of which may be difficult to use as a routine risk assessment tool. We propose to use diffuse optical tomography with structured-light to measure the dense, fibroglandular (FGT) tissue volume, which has a different chromophore signature than the surrounding adipose tissue. To test the ability of this technique, we performed simulations by creating numerical breast phantoms from segmented breast MR images. We looked at two different cases, one with a centralized FGT distribution and one with a dispersed distribution. As expected, the water and lipid volumes segmented at half-maximum were overestimated for the dispersed case. However, it was noticed that the recovered water and lipid concentrations were lower and higher, respectively, than the centralized case. This information may provide insight into the morphological distribution of the FGT and can be a correction in estimating the breast density.

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Modelling and mitigating refractive propagation effects in precision pulsar timing observations

NASA Astrophysics Data System (ADS)

Shannon, R. M.; Cordes, J. M.

2017-01-01

To obtain the most accurate pulse arrival times from radio pulsars, it is necessary to correct or mitigate the effects of the propagation of radio waves through the warm and ionized interstellar medium. We examine both the strength of propagation effects associated with large-scale electron-density variations and the methodology used to estimate infinite frequency arrival times. Using simulations of two-dimensional phase-varying screens, we assess the strength and non-stationarity of timing perturbations associated with large-scale density variations. We identify additional contributions to arrival times that are stochastic in both radio frequency and time and therefore not amenable to correction solely using times of arrival. We attribute this to the frequency dependence of the trajectories of the propagating radio waves. We find that this limits the efficacy of low-frequency (metre-wavelength) observations. Incorporating low-frequency pulsar observations into precision timing campaigns is increasingly problematic for pulsars with larger dispersion measures.

Accelerating MP2C dispersion corrections for dimers and molecular crystals

NASA Astrophysics Data System (ADS)

Huang, Yuanhang; Shao, Yihan; Beran, Gregory J. O.

2013-06-01

The MP2C dispersion correction of Pitonak and Hesselmann [J. Chem. Theory Comput. 6, 168 (2010)], 10.1021/ct9005882 substantially improves the performance of second-order Møller-Plesset perturbation theory for non-covalent interactions, albeit with non-trivial computational cost. Here, the MP2C correction is computed in a monomer-centered basis instead of a dimer-centered one. When applied to a single dimer MP2 calculation, this change accelerates the MP2C dispersion correction several-fold while introducing only trivial new errors. More significantly, in the context of fragment-based molecular crystal studies, combination of the new monomer basis algorithm and the periodic symmetry of the crystal reduces the cost of computing the dispersion correction by two orders of magnitude. This speed-up reduces the MP2C dispersion correction calculation from a significant computational expense to a negligible one in crystals like aspirin or oxalyl dihydrazide, without compromising accuracy.

Spatial variation and density-dependent dispersal in competitive coexistence.

PubMed Central

Amarasekare, Priyanga

2004-01-01

It is well known that dispersal from localities favourable to a species' growth and reproduction (sources) can prevent competitive exclusion in unfavourable localities (sinks). What is perhaps less well known is that too much emigration can undermine the viability of sources and cause regional competitive exclusion. Here, I investigate two biological mechanisms that reduce the cost of dispersal to source communities. The first involves increasing the spatial variation in the strength of competition such that sources can withstand high rates of emigration; the second involves reducing emigration from sources via density-dependent dispersal. I compare how different forms of spatial variation and modes of dispersal influence source viability, and hence source-sink coexistence, under dominance and pre-emptive competition. A key finding is that, while spatial variation substantially reduces dispersal costs under both types of competition, density-dependent dispersal does so only under dominance competition. For instance, when spatial variation in the strength of competition is high, coexistence is possible (regardless of the type of competition) even when sources experience high emigration rates; when spatial variation is low, coexistence is restricted even under low emigration rates. Under dominance competition, density-dependent dispersal has a strong effect on coexistence. For instance, when the emigration rate increases with density at an accelerating rate (Type III density-dependent dispersal), coexistence is possible even when spatial variation is quite low; when the emigration rate increases with density at a decelerating rate (Type II density-dependent dispersal), coexistence is restricted even when spatial variation is quite high. Under pre-emptive competition, density-dependent dispersal has only a marginal effect on coexistence. Thus, the diversity-reducing effects of high dispersal rates persist under pre-emptive competition even when dispersal is density dependent, but can be significantly mitigated under dominance competition if density-dependent dispersal is Type III rather than Type II. These results lead to testable predictions about source-sink coexistence under different regimes of competition, spatial variation and dispersal. They identify situations in which density-independent dispersal provides a reasonable approximation to species' dispersal patterns, and those under which consideration of density-dependent dispersal is crucial to predicting long-term coexistence. PMID:15306322

The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies.

PubMed

Kepp, Kasper P

2011-10-01

Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. Copyright © 2011 Elsevier Inc. All rights reserved.

Density-dependent natal dispersal patterns in a leopard population recovering from over-harvest.

PubMed

Fattebert, Julien; Balme, Guy; Dickerson, Tristan; Slotow, Rob; Hunter, Luke

2015-01-01

Natal dispersal enables population connectivity, gene flow and metapopulation dynamics. In polygynous mammals, dispersal is typically male-biased. Classically, the 'mate competition', 'resource competition' and 'resident fitness' hypotheses predict density-dependent dispersal patterns, while the 'inbreeding avoidance' hypothesis posits density-independent dispersal. In a leopard (Panthera pardus) population recovering from over-harvest, we investigated the effect of sex, population density and prey biomass, on age of natal dispersal, distance dispersed, probability of emigration and dispersal success. Over an 11-year period, we tracked 35 subadult leopards using VHF and GPS telemetry. Subadult leopards initiated dispersal at 13.6 ± 0.4 months. Age at commencement of dispersal was positively density-dependent. Although males (11.0 ± 2.5 km) generally dispersed further than females (2.7 ± 0.4 km), some males exhibited opportunistic philopatry when the population was below capacity. All 13 females were philopatric, while 12 of 22 males emigrated. Male dispersal distance and emigration probability followed a quadratic relationship with population density, whereas female dispersal distance was inversely density-dependent. Eight of 12 known-fate females and 5 of 12 known-fate male leopards were successful in settling. Dispersal success did not vary with population density, prey biomass, and for males, neither between dispersal strategies (philopatry vs. emigration). Females formed matrilineal kin clusters, supporting the resident fitness hypothesis. Conversely, mate competition appeared the main driver for male leopard dispersal. We demonstrate that dispersal patterns changed over time, i.e. as the leopard population density increased. We conclude that conservation interventions that facilitated local demographic recovery in the study area also restored dispersal patterns disrupted by unsustainable harvesting, and that this indirectly improved connectivity among leopard populations over a larger landscape.

Density-Dependent Natal Dispersal Patterns in a Leopard Population Recovering from Over-Harvest

PubMed Central

Fattebert, Julien; Balme, Guy; Dickerson, Tristan; Slotow, Rob; Hunter, Luke

2015-01-01

Natal dispersal enables population connectivity, gene flow and metapopulation dynamics. In polygynous mammals, dispersal is typically male-biased. Classically, the ‘mate competition’, ‘resource competition’ and ‘resident fitness’ hypotheses predict density-dependent dispersal patterns, while the ‘inbreeding avoidance’ hypothesis posits density-independent dispersal. In a leopard (Panthera pardus) population recovering from over-harvest, we investigated the effect of sex, population density and prey biomass, on age of natal dispersal, distance dispersed, probability of emigration and dispersal success. Over an 11-year period, we tracked 35 subadult leopards using VHF and GPS telemetry. Subadult leopards initiated dispersal at 13.6 ± 0.4 months. Age at commencement of dispersal was positively density-dependent. Although males (11.0 ± 2.5 km) generally dispersed further than females (2.7 ± 0.4 km), some males exhibited opportunistic philopatry when the population was below capacity. All 13 females were philopatric, while 12 of 22 males emigrated. Male dispersal distance and emigration probability followed a quadratic relationship with population density, whereas female dispersal distance was inversely density-dependent. Eight of 12 known-fate females and 5 of 12 known-fate male leopards were successful in settling. Dispersal success did not vary with population density, prey biomass, and for males, neither between dispersal strategies (philopatry vs. emigration). Females formed matrilineal kin clusters, supporting the resident fitness hypothesis. Conversely, mate competition appeared the main driver for male leopard dispersal. We demonstrate that dispersal patterns changed over time, i.e. as the leopard population density increased. We conclude that conservation interventions that facilitated local demographic recovery in the study area also restored dispersal patterns disrupted by unsustainable harvesting, and that this indirectly improved connectivity among leopard populations over a larger landscape. PMID:25875293

Many-body dispersion interactions from the exchange-hole dipole moment model

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Johnson, Erin R.

2013-02-01

In this article, we present the extension of the exchange-hole dipole moment model (XDM) of dispersion interactions to the calculation of two-body and three-body dispersion energy terms to any order, 2l-pole oscillator strengths, and polarizabilities. By using the newly-formulated coefficients, we study the relative importance of the higher-order two-body and the leading non-additive three-body (triple-dipole) interactions in gas-phase as well as in condensed systems. We show that the two-body terms up to R-10, but not the terms of higher-order, are essential in the correct description of the dispersion energy, while there are a number of difficulties related to the choice of the damping function, which precludes the use three-body triple-dipole contributions in XDM. We conclude that further study is required before the three-body term can be used in production XDM density-functional calculations and point out the salient problems regarding its use.

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

NASA Astrophysics Data System (ADS)

Perlt, Eva; Ray, Promit; Hansen, Andreas; Malberg, Friedrich; Grimme, Stefan; Kirchner, Barbara

2018-05-01

Ionic liquids raise interesting but complicated questions for theoretical investigations due to the fact that a number of different inter-molecular interactions, e.g., hydrogen bonding, long-range Coulomb interactions, and dispersion interactions, need to be described properly. Here, we present a detailed study on the ionic liquids ethylammonium nitrate and 1-ethyl-3-methylimidazolium acetate, in which we compare different dispersion corrected density functional approximations to accurate local coupled cluster data in static calculations on ionic liquid clusters. The efficient new composite method B97-3c is tested and has been implemented in CP2K for future studies. Furthermore, tight-binding based approaches which may be used in large scale simulations are assessed. Subsequently, ab initio as well as classical molecular dynamics simulations are conducted and structural analyses are presented in order to shed light on the different short- and long-range structural patterns depending on the method and the system size considered in the simulation. Our results indicate the presence of strong hydrogen bonds in ionic liquids as well as the aggregation of alkyl side chains due to dispersion interactions.

Migration of dispersive GPR data

USGS Publications Warehouse

Powers, M.H.; Oden, C.P.; ,

2004-01-01

Electrical conductivity and dielectric and magnetic relaxation phenomena cause electromagnetic propagation to be dispersive in earth materials. Both velocity and attenuation may vary with frequency, depending on the frequency content of the propagating energy and the nature of the relaxation phenomena. A minor amount of velocity dispersion is associated with high attenuation. For this reason, measuring effects of velocity dispersion in ground penetrating radar (GPR) data is difficult. With a dispersive forward model, GPR responses to propagation through materials with known frequency-dependent properties have been created. These responses are used as test data for migration algorithms that have been modified to handle specific aspects of dispersive media. When either Stolt or Gazdag migration methods are modified to correct for just velocity dispersion, the results are little changed from standard migration. For nondispersive propagating wavefield data, like deep seismic, ensuring correct phase summation in a migration algorithm is more important than correctly handling amplitude. However, the results of migrating model responses to dispersive media with modified algorithms indicate that, in this case, correcting for frequency-dependent amplitude loss has a much greater effect on the result than correcting for proper phase summation. A modified migration is only effective when it includes attenuation recovery, performing deconvolution and migration simultaneously.

A comprehensive study of the optoelectronic properties of donor-acceptor based derivatives of 1,3,4-oxadiazole

NASA Astrophysics Data System (ADS)

Joshi, Ankita; Ramachandran, C. N.

2017-07-01

A variety of 1,3,4-oxadiazole derivatives based on electron- donor pyrrole and -acceptor nitro groups are modelled. Various isomers of pyrole-oxadiazole-nitro unit and its dimer linked to substituted and unsubstituted phenyl group are studied using the dispersion corrected density functional theoretical method. The electron density distribution in frontier orbitals of the phenyl-spacer compounds bearing amino and phenylamino groups indicates the possibility of intramolecular charge transfer. The isomers of phenyl-spacer compounds absorb in visible region of electromagnetic spectrum. The compounds show high values of light harvesting efficiency, despite the weak anchoring nature of nitro groups.

High-resolution, submicron particle size distribution analysis using gravitational-sweep sedimentation.

PubMed Central

Mächtle, W

1999-01-01

Sedimentation velocity is a powerful tool for the analysis of complex solutions of macromolecules. However, sample turbidity imposes an upper limit to the size of molecular complexes currently amenable to such analysis. Furthermore, the breadth of the particle size distribution, combined with possible variations in the density of different particles, makes it difficult to analyze extremely complex mixtures. These same problems are faced in the polymer industry, where dispersions of latices, pigments, lacquers, and emulsions must be characterized. There is a rich history of methods developed for the polymer industry finding use in the biochemical sciences. Two such methods are presented. These use analytical ultracentrifugation to determine the density and size distributions for submicron-sized particles. Both methods rely on Stokes' equations to estimate particle size and density, whereas turbidity, corrected using Mie's theory, provides the concentration measurement. The first method uses the sedimentation time in dispersion media of different densities to evaluate the particle density and size distribution. This method works provided the sample is chemically homogeneous. The second method splices together data gathered at different sample concentrations, thus permitting the high-resolution determination of the size distribution of particle diameters ranging from 10 to 3000 nm. By increasing the rotor speed exponentially from 0 to 40,000 rpm over a 1-h period, size distributions may be measured for extremely broadly distributed dispersions. Presented here is a short history of particle size distribution analysis using the ultracentrifuge, along with a description of the newest experimental methods. Several applications of the methods are provided that demonstrate the breadth of its utility, including extensions to samples containing nonspherical and chromophoric particles. PMID:9916040

Hydrodynamic limit of Wigner-Poisson kinetic theory: Revisited

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

Akbari-Moghanjoughi, M.; International Centre for Advanced Studies in Physical Sciences and Institute for Theoretical Physics, Ruhr University Bochum, D-44780 Bochum

2015-02-15

In this paper, we revisit the hydrodynamic limit of the Langmuir wave dispersion relation based on the Wigner-Poisson model in connection with that obtained directly from the original Lindhard dielectric function based on the random-phase-approximation. It is observed that the (fourth-order) expansion of the exact Lindhard dielectric constant correctly reduces to the hydrodynamic dispersion relation with an additional term of fourth-order, beside that caused by the quantum diffraction effect. It is also revealed that the generalized Lindhard dielectric theory accounts for the recently discovered Shukla-Eliasson attractive potential (SEAP). However, the expansion of the exact Lindhard static dielectric function leads tomore » a k{sup 4} term of different magnitude than that obtained from the linearized quantum hydrodynamics model. It is shown that a correction factor of 1/9 should be included in the term arising from the quantum Bohm potential of the momentum balance equation in fluid model in order for a correct plasma dielectric response treatment. Finally, it is observed that the long-range oscillatory screening potential (Friedel oscillations) of type cos(2k{sub F}r)/r{sup 3}, which is a consequence of the divergence of the dielectric function at point k = 2k{sub F} in a quantum plasma, arises due to the finiteness of the Fermi-wavenumber and is smeared out in the limit of very high electron number-densities, typical of white dwarfs and neutron stars. In the very low electron number-density regime, typical of semiconductors and metals, where the Friedel oscillation wavelength becomes much larger compared to the interparticle distances, the SEAP appears with a much deeper potential valley. It is remarked that the fourth-order approximate Lindhard dielectric constant approaches that of the linearized quantum hydrodynamic in the limit if very high electron number-density. By evaluation of the imaginary part of the Lindhard dielectric function, it is shown that the Landau-damping region in ω-k plane increases dramatically by increase of the electron number-density.« less

Evolution of complex density-dependent dispersal strategies.

PubMed

Parvinen, Kalle; Seppänen, Anne; Nagy, John D

2012-11-01

The question of how dispersal behavior is adaptive and how it responds to changes in selection pressure is more relevant than ever, as anthropogenic habitat alteration and climate change accelerate around the world. In metapopulation models where local populations are large, and thus local population size is measured in densities, density-dependent dispersal is expected to evolve to a single-threshold strategy, in which individuals stay in patches with local population density smaller than a threshold value and move immediately away from patches with local population density larger than the threshold. Fragmentation tends to convert continuous populations into metapopulations and also to decrease local population sizes. Therefore we analyze a metapopulation model, where each patch can support only a relatively small local population and thus experience demographic stochasticity. We investigated the evolution of density-dependent dispersal, emigration and immigration, in two scenarios: adult and natal dispersal. We show that density-dependent emigration can also evolve to a nonmonotone, "triple-threshold" strategy. This interesting phenomenon results from an interplay between the direct and indirect benefits of dispersal and the costs of dispersal. We also found that, compared to juveniles, dispersing adults may benefit more from density-dependent vs. density-independent dispersal strategies.

Negative density-dependent dispersal in the American black bear (Ursus americanus) revealed by noninvasive sampling and genotyping

PubMed Central

Roy, Justin; Yannic, Glenn; Côté, Steeve D; Bernatchez, Louis

2012-01-01

Although the dispersal of animals is influenced by a variety of factors, few studies have used a condition-dependent approach to assess it. The mechanisms underlying dispersal are thus poorly known in many species, especially in large mammals. We used 10 microsatellite loci to examine population density effects on sex-specific dispersal behavior in the American black bear, Ursus americanus. We tested whether dispersal increases with population density in both sexes. Fine-scale genetic structure was investigated in each of four sampling areas using Mantel tests and spatial autocorrelation analyses. Our results revealed male-biased dispersal pattern in low-density areas. As population density increased, females appeared to exhibit philopatry at smaller scales. Fine-scale genetic structure for males at higher densities may indicate reduced dispersal distances and delayed dispersal by subadults. PMID:22822432

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.

PubMed

Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid

2016-07-28

Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).

A more fundamental approach to the derivation of nonlinear acoustic wave equations with fractional loss operators (L).

PubMed

Prieur, Fabrice; Vilenskiy, Gregory; Holm, Sverre

2012-10-01

A corrected derivation of nonlinear wave propagation equations with fractional loss operators is presented. The fundamental approach is based on fractional formulations of the stress-strain and heat flux definitions but uses the energy equation and thermodynamic identities to link density and pressure instead of an erroneous fractional form of the entropy equation as done in Prieur and Holm ["Nonlinear acoustic wave equations with fractional loss operators," J. Acoust. Soc. Am. 130(3), 1125-1132 (2011)]. The loss operator of the obtained nonlinear wave equations differs from the previous derivations as well as the dispersion equation, but when approximating for low frequencies the expressions for the frequency dependent attenuation and velocity dispersion remain unchanged.

Ab-initio adsorption study of chitosan on functionalized graphene: critical role of van der Waals interactions.

PubMed

Rahman, R; Mazumdar, D

2012-03-01

We investigate the adsorption process of an organic biomolecule (chitosan) on epoxy-functionalized graphene using ab-initio density functional methods incorporating van-der-waals (vdW) interactions. The role of London dispersion force on the cohesive energy and conformal preference of the molecule is quantitatively elucidated. Functionalizing graphene with epoxy leads to weak hydrogen-bond interactions with chitosan. Binding energy values increase by over an order of magnitude after including vdW corrections, implying that dispersive interactions dominate the physisorption process. Conformal study show binding upto 30 kcal/mol when the molecule is oriented with the hydroxyl group approaching the functionalized graphene. Our study advances the promise of functionalized graphene for a variety of applications.

Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (XC) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a different approach, which employs dynamic XC kernels in the calculation of the bilayer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bilayer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and interlayer correlation effects. We observe that both plasmon modes are strongly affected by XC corrections. After the inclusion of the complex dynamic XC kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. This is in stark contrast with the tendency observed within random phase approximation that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of XC corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the XC corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by Kellogg [Solid State Commun. 123, 515 (2002)].

Short-range second order screened exchange correction to RPA correlation energies

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Short-range second order screened exchange correction to RPA correlation energies.

PubMed

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-28

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions.

PubMed

Wang, Changwei; Mo, Yirong; Wagner, J Philipp; Schreiner, Peter R; Jemmis, Eluvathingal D; Danovich, David; Shaik, Sason

2015-04-14

We investigated the nature of the cohesive energy between graphane sheets via multiple CH···HC interactions, using density functional theory (DFT) including dispersion correction (Grimme's D3 approach) computations of [n]graphane σ dimers (n = 6-73). For comparison, we also evaluated the binding between graphene sheets that display prototypical π/π interactions. The results were analyzed using the block-localized wave function (BLW) method, which is a variant of ab initio valence bond (VB) theory. BLW interprets the intermolecular interactions in terms of frozen interaction energy (ΔE(F)) composed of electrostatic and Pauli repulsion interactions, polarization (ΔE(pol)), charge-transfer interaction (ΔE(CT)), and dispersion effects (ΔE(disp)). The BLW analysis reveals that the cohesive energy between graphane sheets is dominated by two stabilizing effects, namely intermolecular London dispersion and two-way charge transfer energy due to the σ(CH) → σ*(HC) interactions. The shift of the electron density around the nonpolar covalent C-H bonds involved in the intermolecular interaction decreases the C-H bond lengths uniformly by 0.001 Å. The ΔE(CT) term, which accounts for ∼15% of the total binding energy, results in the accumulation of electron density in the interface area between two layers. This accumulated electron density thus acts as an electronic "glue" for the graphane layers and constitutes an important driving force in the self-association and stability of graphane under ambient conditions. Similarly, the "double faced adhesive tape" style of charge transfer interactions was also observed among graphene sheets in which it accounts for ∼18% of the total binding energy. The binding energy between graphane sheets is additive and can be expressed as a sum of CH···HC interactions, or as a function of the number of C-H bonds.

Distribution function approach to redshift space distortions. Part IV: perturbation theory applied to dark matter

NASA Astrophysics Data System (ADS)

Vlah, Zvonimir; Seljak, Uroš; McDonald, Patrick; Okumura, Teppei; Baldauf, Tobias

2012-11-01

We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order corrections which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dispersions that enter into the detailed RSD analysis with very different amplitudes, which can be approximately predicted by the halo model. In contrast to previous models our approach systematically includes all of the terms at a given order in PT and provides a physical interpretation for the small scale dispersion values. We investigate RSD power spectrum as a function of μ, the cosine of the angle between the Fourier mode and line of sight, focusing on the lowest order powers of μ and multipole moments which dominate the observable RSD power spectrum. Overall we find considerable success in modeling many, but not all, of the terms in this expansion. This is similar to the situation in real space, but predicting power spectrum in redshift space is more difficult because of the explicit influence of small scale dispersion type effects in RSD, which extend to very large scales.

The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2018-01-01

The letter reports a comparative assessment of the usefulness of the two different Grimme's corrections for evaluating dispersion interaction (DFT-D3 and DFT-D3BJ) for the representative molecules of the family of noble-gas hydrides HXeY and their complexes with the HZ molecules, where Y and Z are F/Cl/OH/SH. with special regard to the dispersion term calculated by means of the symmetry-adapted perturbation theory (at the SAPT0 level). The results indicate that despite differences in the total interactions energy (DFT + corrections) versus SAPT0 results, the sequence of contributions of the individual dispersion terms is still maintained. Both dispersion corrections perform similarly and they improve the results suggesting that it is worthwhile to include them in calculations.

Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

PubMed Central

Seenithurai, Sonai; Chai, Jeng-Da

2016-01-01

Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3–8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions. PMID:27609626

Contagious seed dispersal beneath heterospecific fruiting trees and its consequences.

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

Kwit, Charles; Levey, Douglas, J.; Greenberg, Cathyrn, H.

2004-05-03

Kwit, Charles, D.J. Levey and Cathryn H. Greenberg. 2004. Contagious seed dispersal beneath heterospecific fruiting trees and its consequences. Oikos. 107:303-308 A n hypothesized advantage of seed dispersal is avoidance of high per capita mortality (i.e. density-dependent mortality) associated with dense populations of seeds and seedlings beneath parent trees. This hypothesis, inherent in nearly all seed dispersal studies, assumes that density effects are species-specific. Yet because many tree species exhibit overlapping fruiting phenologies and share dispersers, seeds may be deposited preferentially under synchronously fruiting heterospecific trees, another location where they may be particularly vulnerable to mortality, in this case bymore » generalist seed predators. We demonstrate that frugivores disperse higher densities of Cornus florida seeds under fruiting (female) I lex opaca trees than under non-fruiting (male) I lex trees in temperate hardwood forest settings in South Carolina, U SA . To determine if density of Cornus and/or I lex seeds influences survivorship of dispersed Cornus seeds, we followed the fates of experimentally dispersed Cornus seeds in neighborhoods of differing, manipulated background densities of Cornus and I lex seeds. We found that the probability of predation on dispersed Cornus seeds was a function of both Cornus and I lex background seed densities. H igher densities of I lex seeds negatively affected Cornus seed survivorship, and this was particularly evident as background densities of dispersed Cornus seeds increased. These results illustrate the importance of viewing seed dispersal and predation in a community context, as the pattern and intensity of density-dependent mortality may not be solely a function of conspecific densities.« less

Shapes of Magnetically Controlled Electron Density Structures in the Dayside Martian Ionosphere

NASA Astrophysics Data System (ADS)

Diéval, C.; Kopf, A. J.; Wild, J. A.

2018-05-01

Nonhorizontal localized electron density structures associated with regions of near-radial crustal magnetic fields are routinely detected via radar oblique echoes on the dayside of Mars with the ionospheric sounding mode of the Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) radar onboard Mars Express. Previous studies mostly investigated these structures at a fixed plasma frequency and assumed that the larger apparent altitude of the structures compared to the normal surrounding ionosphere implied that they are bulges. However, the signal is subjected to dispersion when it propagates through the plasma, so interpretations based on the apparent altitude should be treated with caution. We go further by investigating the frequency dependence (i.e., the altitude dependence) of the shape of 48 density structure events, using time series of MARSIS electron density profiles corrected for signal dispersion. Four possible simplest shapes are detected in these time series, which can give oblique echoes: bulges, dips, downhill slopes, and uphill slopes. The altitude differences between the density structures and their edges are, in absolute value, larger at low frequency (high altitude) than at high frequency (low altitude), going from a few tens of kilometers to a few kilometers as frequency increases. Bulges dominate in numbers in most of the frequency range. Finally, the geographical extension of the density structures covers a wide range of crustal magnetic fields orientations, with near-vertical fields toward their center and near-horizontal fields toward their edges, as expected. Transport processes are suggested to be a key driver for these density structures.

Coherence and diffraction limited resolution in microscopic OCT by a unified approach for the correction of dispersion and aberrations

NASA Astrophysics Data System (ADS)

Schulz-Hildebrandt, H.; Münter, Michael; Ahrens, M.; Spahr, H.; Hillmann, D.; König, P.; Hüttmann, G.

2018-03-01

Optical coherence tomography (OCT) images scattering tissues with 5 to 15 μm resolution. This is usually not sufficient for a distinction of cellular and subcellular structures. Increasing axial and lateral resolution and compensation of artifacts caused by dispersion and aberrations is required to achieve cellular and subcellular resolution. This includes defocus which limit the usable depth of field at high lateral resolution. OCT gives access the phase of the scattered light and hence correction of dispersion and aberrations is possible by numerical algorithms. Here we present a unified dispersion/aberration correction which is based on a polynomial parameterization of the phase error and an optimization of the image quality using Shannon's entropy. For validation, a supercontinuum light sources and a costume-made spectrometer with 400 nm bandwidth were combined with a high NA microscope objective in a setup for tissue and small animal imaging. Using this setup and computation corrections, volumetric imaging at 1.5 μm resolution is possible. Cellular and near cellular resolution is demonstrated in porcine cornea and the drosophila larva, when computational correction of dispersion and aberrations is used. Due to the excellent correction of the used microscope objective, defocus was the main contribution to the aberrations. In addition, higher aberrations caused by the sample itself were successfully corrected. Dispersion and aberrations are closely related artifacts in microscopic OCT imaging. Hence they can be corrected in the same way by optimization of the image quality. This way microscopic resolution is easily achieved in OCT imaging of static biological tissues.

Analysis of shot noise suppression for electron beams

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

Ratner, Daniel; Huang, Zhirong; Stupakov, Gennady

2011-06-24

Shot noise can affect the performance of free-electron lasers (FELs) by driving instabilities (e.g., the microbunching instability) or by competing with seeded density modulations. Recent papers have proposed suppressing shot noise to enhance FEL performance. In this paper we use a onedimensional (1D) model to calculate the noise amplification from an energy modulation (e.g., electron interactions from space charge or undulator radiation) followed by a dispersive section. We show that, for a broad class of interactions, selecting the correct dispersive strength suppresses shot noise across a wide range of frequencies. The final noise level depends on the beam’s energy spreadmore » and the properties of the interaction potential. As a result, we confirm and illustrate our analytical results with 1D simulations.« less

Analysis of Shot Noise Suppression for Electron Beams

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

Ratner, Daniel; /Stanford U., Appl. Phys. Dept.; Huang, Zhirong

2012-05-07

Shot noise can affect the performance of free-electron lasers (FELs) by driving instabilities (e.g., the microbunching instability) or by competing with seeded density modulations. Recent papers have proposed suppressing shot noise to enhance FEL performance. In this paper we use a one-dimensional (1D) model to calculate the noise amplification from an energy modulation (e.g., electron interactions from space charge or undulator radiation) followed by a dispersive section. We show that, for a broad class of interactions, selecting the correct dispersive strength suppresses shot noise across a wide range of frequencies. The final noise level depends on the beam's energy spreadmore » and the properties of the interaction potential. We confirm and illustrate our analytical results with 1D simulations.« less

Differences in time until dispersal between cryptic species of a marine nematode species complex.

PubMed

De Meester, Nele; Derycke, Sofie; Moens, Tom

2012-01-01

Co-occurrence of closely related species may be achieved in environments with fluctuating dynamics, where competitively inferior species can avoid competition through dispersal. Here we present an experiment in which we compared active dispersal abilities (time until first dispersal, number and gender of dispersive adults, and nematode densities at time of dispersal) in Litoditis marina, a common bacterivorous nematode species complex comprising four often co-occurring cryptic species, Pm I, II, III, and IV, as a function of salinity and food distribution. The experiment was conducted in microcosms consisting of an inoculation plate, connection tube, and dispersal plate. Results show species-specific dispersal abilities with Pm I dispersing almost one week later than Pm III. The number of dispersive adults at time of first dispersal was species-specific, with one dispersive female in Pm I and Pm III and a higher, gender-balanced, number in Pm II and Pm IV. Food distribution affected dispersal: in absence of food in the inoculation plate, all species dispersed after ca four days. When food was available Pm I dispersed later, and at the same time and densities irrespective of food conditions in the dispersal plate (food vs no food), suggesting density-dependent dispersal. Pm III dispersed faster and at a lower population density. Salinity affected dispersal, with slower dispersal at higher salinity. These results suggest that active dispersal in Litoditis marina is common, density-dependent, and with species, gender- and environment-specific dispersal abilities. These differences can lead to differential responses under suboptimal conditions and may help to explain temporary coexistence at local scales.

Genetic structure, spatial organization, and dispersal in two populations of bat-eared foxes

PubMed Central

Kamler, Jan F; Gray, Melissa M; Oh, Annie; Macdonald, David W

2013-01-01

We incorporated radio-telemetry data with genetic analysis of bat-eared foxes (Otocyon megalotis) from individuals in 32 different groups to examine relatedness and spatial organization in two populations in South Africa that differed in density, home-range sizes, and group sizes. Kin clustering occurred only for female dyads in the high-density population. Relatedness was negatively correlated with distance only for female dyads in the high-density population, and for male and mixed-sex dyads in the low-density population. Home-range overlap of neighboring female dyads was significantly greater in the high compared to low-density population, whereas overlap within other dyads was similar between populations. Amount of home-range overlap between neighbors was positively correlated with genetic relatedness for all dyad-site combinations, except for female and male dyads in the low-density population. Foxes from all age and sex classes dispersed, although females (mostly adults) dispersed farther than males. Yearlings dispersed later in the high-density population, and overall exhibited a male-biased dispersal pattern. Our results indicated that genetic structure within populations of bat-eared foxes was sex-biased, and was interrelated to density and group sizes, as well as sex-biases in philopatry and dispersal distances. We conclude that a combination of male-biased dispersal rates, adult dispersals, and sex-biased dispersal distances likely helped to facilitate inbreeding avoidance in this evolutionarily unique species of Canidae. PMID:24101981

Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

NASA Astrophysics Data System (ADS)

Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

2017-12-01

Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (Csbnd X) bond. BDE of C-X bond plays a vital role in chemical reactions, particularly for kinetic barrier and thermochemistry etc. The compounds (1-16, Fig. 1) with Csbnd X bond used for current benchmark study are important reactants in organic, inorganic and bioorganic chemistry. Experimental data of Csbnd X bond dissociation energy is compared with theoretical results. The statistical analysis tools such as root mean square deviation (RMSD), standard deviation (SD), Pearson's correlation (R) and mean absolute error (MAE) are used for comparison. Overall, thirty-one density functionals from eight different classes of density functional theory (DFT) along with Pople and Dunning basis sets are evaluated. Among different classes of DFT, the dispersion corrected range separated hybrid GGA class along with 6-31G(d), 6-311G(d), aug-cc-pVDZ and aug-cc-pVTZ basis sets performed best for bond dissociation energy calculation of C-X bond. ωB97XD show the best performance with less deviations (RMSD, SD), mean absolute error (MAE) and a significant Pearson's correlation (R) when compared to experimental data. ωB97XD along with Pople basis set 6-311g(d) has RMSD, SD, R and MAE of 3.14 kcal mol-1, 3.05 kcal mol-1, 0.97 and -1.07 kcal mol-1, respectively.

Study on the electronic structure of Al12N12 and Al12P12 fullerene-like nano-clusters upon adsorption of CH3F and CH3Cl

NASA Astrophysics Data System (ADS)

Shokuhi Rad, A.; Zareyee, D.; Pouralijan Foukolaei, V.; Kamyab Moghadas, B.; Peyravi, M.

2016-11-01

We study the interaction of two mono-halomethanes (CH3F and CH3Cl) on Al12N12 and Al12P12 fullerene-like nano-clusters based on density functional theory (DFT). We search on fully optimised adsorbed systems by theoretical investigation considering binding energies, total density of states, natural bond orbital (NBO) charges, and molecular electrostatic potential. We found that the direction of electron transfer is from halomethane to nano-cluster for all systems, indicating p-type semiconductor property of the mentioned nano-clusters. The interaction energy of halomethanes on nano-clusters is evaluated with dispersion corrected (wB97XD) and non-corrected (B3LYP) methods in order to estimate the dispersion effects. The binding energies are found in order of Al12N12-CH3F > Al12N12-CH3Cl > Al12P12-CH3F > Al12P12-CH3Cl with the values of -102.7, -83.7, -64.2, and -48.9 kJ mol-1 based on wB97XD, respectively. We found significant changes in the location of HOMO as well as LUMO of nano-clusters upon adsorption of the above-mentioned molecules. As a result, we suggest the suitability of Al12N12 nano-cluster as a strong adsorbent for practical applications.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

PubMed

Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J

2015-11-10

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: Structure, energy, and nature

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Wang, Yi-Bo, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn

2014-03-07

Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-D and spin component scaled (SCS) SAPT0 methods, respectively, shows great promise for the two methods in the study of the adsorption of aromatic molecules on graphene. The other important finding in this study is that, according to SCS-SAPT0 analyses, π⋅⋅⋅π interactions between graphene and aromatic molecules are largely dependent on both dispersion and electrostatic type interactions. It is also noticedmore » that π⋅⋅⋅π interactions become stronger and more dispersive (less electrostatic) upon substitution of the very electronegative fluorine atoms onto the aromatic molecules.« less

Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.

PubMed

Cho, Yeonchoo; Cho, Woo Jong; Youn, Il Seung; Lee, Geunsik; Singh, N Jiten; Kim, Kwang S

2014-11-18

CONSPECTUS: In chemical and biological systems, various interactions that govern the chemical and physical properties of molecules, assembling phenomena, and electronic transport properties compete and control the microscopic structure of materials. The well-controlled manipulation of each component can allow researchers to design receptors or sensors, new molecular architectures, structures with novel morphology, and functional molecules or devices. In this Account, we describe the structures and electronic and spintronic properties of π-molecular systems that are important for controlling the architecture of a variety of carbon-based systems. Although DFT is an important tool for describing molecular interactions, the inability of DFT to accurately represent dispersion interactions has made it difficult to properly describe π-interactions. However, the recently developed dispersion corrections for DFT have allowed us to include these dispersion interactions cost-effectively. We have investigated noncovalent interactions of various π-systems including aromatic-π, aliphatic-π, and non-π systems based on dispersion-corrected DFT (DFT-D). In addition, we have addressed the validity of DFT-D compared with the complete basis set (CBS) limit values of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] and Møller-Plesset second order perturbation theory (MP2). The DFT-D methods are still unable to predict the correct ordering in binding energies within the benzene dimer and the cyclohexane dimer. Nevertheless, the overall DFT-D predicted binding energies are in reasonable agreement with the CCSD(T) results. In most cases, results using the B97-D3 method closely reproduce the CCSD(T) results with the optimized energy-fitting parameters. On the other hand, vdW-DF2 and PBE0-TS methods estimate the dispersion energies from the calculated electron density. In these approximations, the interaction energies around the equilibrium point are reasonably close to the CCSD(T) results but sometimes slightly deviate from them because interaction energies were not particularly optimized with parameters. Nevertheless, because the electron cloud deforms when neighboring atoms/ions induce an electric field, both vdW-DF2 and PBE0-TS seem to properly reproduce the resulting change of dispersion interaction. Thus, improvements are needed in both vdW-DF2 and PBE0-TS to better describe the interaction energies, while the B97-D3 method could benefit from the incorporation of polarization-driven energy changes that show highly anisotropic behavior. Although the current DFT-D methods need further improvement, DFT-D is very useful for computer-aided molecular design. We have used these newly developed DFT-D methods to calculate the interactions between graphene and DNA nucleobases. Using DFT-D, we describe the design of molecular receptors of π-systems, graphene based electronic devices, metalloporphyrin half-metal based spintronic devices as graphene nanoribbon (GNR) analogs, and graphene based molecular electronic devices for DNA sequencing. DFT-D has also helped us understand quantum phenomena in materials and devices of π-systems including graphene.

Nonperturbative theory for the dispersion self-energy of atoms

NASA Astrophysics Data System (ADS)

Thiyam, Priyadarshini; Persson, C.; Brevik, I.; Sernelius, Bo E.; Boström, Mathias

2014-11-01

We go beyond the approximate series expansions used in the dispersion theory of finite-size atoms. We demonstrate that a correct, and nonperturbative, theory dramatically alters the dispersion self-energies of atoms. The nonperturbed theory gives as much as 100 % corrections compared to the traditional series-expanded theory for the smaller noble gas atoms.

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

PubMed

Burns, Lori A; Vázquez-Mayagoitia, Alvaro; Sumpter, Bobby G; Sherrill, C David

2011-02-28

A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In particular, the efficacy of functionals deliberately crafted to encompass long-range forces, a posteriori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 [revised in J. Chem. Phys. 132, 144104 (2010)] and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogen-bonded (HBC6) dissociation curves and a pairwise decomposition of a protein-ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X, M06-2X, ωB97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double-ζ or robust triple-ζ basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunction with aug-cc-pVDZ, for a mean absolute deviation of 0.41 - 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 - 0.38 kcal/mol.

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: Beyond standard density functional theory

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.

2015-03-04

In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al 2Si 2O 5(OH) 4 stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birch–Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7–3.0% from room temperature up to its thermal stabilitymore » limit.« less

QT and JT dispersion and cardiac performance in children with neonatal Bartter syndrome: a pilot study.

PubMed

Hacihamdioglu, Duygu Ovunc; Fidanci, Kursat; Kilic, Ayhan; Gok, Faysal; Topaloglu, Rezan

2013-10-01

QT dispersion and JT dispersion are simple noninvasive arrhythmogenic markers that can be used to assess the homogeneity of cardiac repolarization. The aim of this study was to assess QT and JT dispersion and their relation with left ventricular systolic and diastolic functions in children with Bartter syndrome (BS). Nine neonatal patients with BS (median age 9.7 years) and 20 controls (median age 8 years) were investigated at rest. Both study and control subjects underwent electrocardiography (ECG) in which the interval between two R waves and QT intervals, corrected QT, QT dispersion, corrected QT dispersion, JT, corrected JT, JT dispersion and corrected JT dispersion were measured with 12-lead ECG. Two-dimensional, Doppler echocardiographic examinations were performed. Patients and controls did not differ for gender and for serum levels of potassium, magnesium, and calcium (p > 0.05). Both study and control subjects had normal echocardiographic examination and baseline myocardial performance indexes. The QT dispersion and JT dispersion were significantly prolonged in patients with BS compared to those of the controls {37.5 ms [interquartile range (IQR) 32.5-40] vs. 25.5 ms (IQR 20-30), respectively, p = 0.014 and 37.5 ms (IQR 27.5-40) vs. 22.5 ms (IQR 20-30), respectively, p = 0.003}. Elevated QT and JT dispersion during asymptomatic and normokalemic periods may be risk factors for the development of cardiac complications and arrhythmias in children with BS. In these patients the need for systematic cardiac screening and management protocol is extremely important for effective prevention.

Charting the energy landscape of metal/organic interfaces via machine learning

NASA Astrophysics Data System (ADS)

Scherbela, Michael; Hörmann, Lukas; Jeindl, Andreas; Obersteiner, Veronika; Hofmann, Oliver T.

2018-04-01

The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work, we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs and defects. This is achieved by training a machine learning model on a list of only 100 candidate structures that are evaluated via dispersion-corrected density functional theory (DFT) calculations. We demonstrate the power of this approach for tetracyanoethylene on Ag(100) and explain the anisotropic ordering that is observed experimentally.

Charting the energy landscape of metal/organic interfaces via machine learning

DOE PAGES

Scherbela, Michael; Hormann, Lukas; Jeindl, Andreas; ...

2018-04-17

The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. Here in this work, we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs and defects. This is achieved by training a machine learning model on a list of only 100 candidate structures that are evaluated via dispersion-corrected density functional theory (DFT) calculations. Finally, we demonstrate the power of this approach for tetracyanoethylene on Ag(100) and explain the anisotropic ordering that is observed experimentally.

Charting the energy landscape of metal/organic interfaces via machine learning

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

Scherbela, Michael; Hormann, Lukas; Jeindl, Andreas

The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. Here in this work, we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs and defects. This is achieved by training a machine learning model on a list of only 100 candidate structures that are evaluated via dispersion-corrected density functional theory (DFT) calculations. Finally, we demonstrate the power of this approach for tetracyanoethylene on Ag(100) and explain the anisotropic ordering that is observed experimentally.

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

NASA Astrophysics Data System (ADS)

Su, Yan; Fan, Junyu; Zheng, Zhaoyang; Zhao, Jijun; Song, Huajie

2018-05-01

Not Available Project supported by the Science Challenge Project of China (Grant No. TZ2016001), the National Natural Science Foundation of China (Grant Nos. 11674046 and 11372053), the Fundamental Research Funds for the Central Universities of China (Grant No. DUT17GF203), the Opening Project of State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, China (Grant No. KFJJ16-01M), and the Supercomputing Center of Dalian University of Technology, China.

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

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.

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

Prediction of three sigma maximum dispersed density for aerospace applications

NASA Technical Reports Server (NTRS)

Charles, Terri L.; Nitschke, Michael D.

1993-01-01

Free molecular heating (FMH) is caused by the transfer of energy during collisions between the upper atmosphere molecules and a space vehicle. The dispersed free molecular heating on a surface is an important constraint for space vehicle thermal analyses since it can be a significant source of heating. To reduce FMH to a spacecraft, the parking orbit is often designed to a higher altitude at the expense of payload capability. Dispersed FMH is a function of both space vehicle velocity and atmospheric density, however, the space vehicle velocity variations are insignificant when compared to the atmospheric density variations. The density of the upper atmosphere molecules is a function of altitude, but also varies with other environmental factors, such as solar activity, geomagnetic activity, location, and time. A method has been developed to predict three sigma maximum dispersed density for up to 15 years into the future. This method uses a state-of-the-art atmospheric density code, MSIS 86, along with 50 years of solar data, NASA and NOAA solar activity predictions for the next 15 years, and an Aerospace Corporation correlation to account for density code inaccuracies to generate dispersed maximum density ratios denoted as 'K-factors'. The calculated K-factors can be used on a mission unique basis to calculate dispersed density, and hence dispersed free molecular heating rates. These more accurate K-factors can allow lower parking orbit altitudes, resulting in increased payload capability.

First principles study of pressure induced polymorphic phase transition in KNO3

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Vaitheeswaran, G.

2015-06-01

We report the structural, elastic, electronic, and vibrational properties of polymorphic phases II and III of KNO3 based on density functional theory (DFT). Using semi-empirical dispersion correction (DFT-D2) method, we predicted the correct thermodynamic ground state of KNO3 and the obtained ground state properties of the polymorphs are in good agreement with the experiments. We further used this method to calculate the elastic constants, IR and Raman spectra, vibrational frequencies and their assignment of these polymorphs. The calculated Tran Blaha-modified Becke Johnson (TB-mBJ) electronic structure shows that both the polymorphic phases are direct band gap insulators with mixed ionic and covalent bonding. Also the TB-mBJ band gaps are improved over standard DFT functionals which are comparable with the available experiments.

AN EMPIRICAL FORMULA FOR THE DISTRIBUTION FUNCTION OF A THIN EXPONENTIAL DISC

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

Sharma, Sanjib; Bland-Hawthorn, Joss

2013-08-20

An empirical formula for a Shu distribution function that reproduces a thin disc with exponential surface density to good accuracy is presented. The formula has two free parameters that specify the functional form of the velocity dispersion. Conventionally, this requires the use of an iterative algorithm to produce the correct solution, which is computationally taxing for applications like Markov Chain Monte Carlo model fitting. The formula has been shown to work for flat, rising, and falling rotation curves. Application of this methodology to one of the Dehnen distribution functions is also shown. Finally, an extension of this formula to reproducemore » velocity dispersion profiles that are an exponential function of radius is also presented. Our empirical formula should greatly aid the efficient comparison of disc models with large stellar surveys or N-body simulations.« less

Heteroaromatic π-Stacking Energy Landscapes

PubMed Central

2014-01-01

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactions. We identify geometric preferences and minimum interaction energies for a set of 13 5- and 6-membered aromatic heterocycles frequently encountered in small drug-like molecules. We demonstrate that the electrostatic properties of these systems are a key determinant for their orientational preferences. The results of this study can be applied in lead optimization for the improvement of stacking interactions, as it provides detailed energy landscapes for a wide range of coplanar heteroaromatic geometries. These energy landscapes can serve as a guide for ring replacement in structure-based drug design. PMID:24773380

Multiscale modeling of thermal conductivity of high burnup structures in UO 2 fuels

DOE PAGES

Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; ...

2015-12-22

The high burnup structure forming at the rim region in UO 2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order tomore » correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10 -5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.« less

The Effects of Dispersal and Predator Density on Prey Survival in an Insect-Red Clover Metacommunity

PubMed Central

Radl, James N; Crist, Thomas O

2018-01-01

Abstract Trophic interactions are often studied within habitat patches, but among-patch dispersal of individuals may influence local patch dynamics. Metacommunity concepts incorporate the effects of dispersal on local and community dynamics. There are few experimental tests of metacommunity theory using insects compared to those conducted in microbial microcosms. Using connected experimental mesocosms, we varied the density of the leafhopper Agallia constricta Van Duzee (Homoptera: Cicadellidae) and a generalist insect predator, the damsel bug (Nabis spp., Heteroptera: Nabidae), to determine the effects of conspecific and predator density and varying the time available to dispersal among mesocosms on predation rates, dispersal rates, and leafhopper survival. Conspecific and damsel bug density did not affect dispersal rates in leafhoppers, but this may be due to leafhoppers’ aversion to leaving the host plants or the connecting tubes between mesocosms hindering leafhopper movement. Leafhopper dispersal was higher in high-dispersal treatments. Survival rates of A. constricta were also lowest in treatments where dispersal was not limited. This is one of the first experimental studies to vary predator density and the time available to dispersal. Our results indicate that dispersal is the key to understanding short-term processes such as prey survival in predator-prey metacommunities. Further work is needed to determine how dispersal rates influence persistence of communities in multigenerational studies. PMID:29301047

Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.

PubMed

Fischer, Michael; Bell, Robert G

2014-10-21

The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount of energy required for regeneration. In this respect, SAPOs exchanged with alkaline earth cations could provide a better balance between selectivity and energy cost of regeneration.

Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

PubMed

Zaffran, Jeremie; Caspary Toroker, Maytal

2016-08-09

NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination.

PubMed

Chen, Chung-De; Huang, Yen-Chieh; Chiang, Hsin-Lin; Hsieh, Yin-Cheng; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Chen, Chun-Jung

2014-09-01

Optimization of the initial phasing has been a decisive factor in the success of the subsequent electron-density modification, model building and structure determination of biological macromolecules using the single-wavelength anomalous dispersion (SAD) method. Two possible phase solutions (φ1 and φ2) generated from two symmetric phase triangles in the Harker construction for the SAD method cause the well known phase ambiguity. A novel direct phase-selection method utilizing the θ(DS) list as a criterion to select optimized phases φ(am) from φ1 or φ2 of a subset of reflections with a high percentage of correct phases to replace the corresponding initial SAD phases φ(SAD) has been developed. Based on this work, reflections with an angle θ(DS) in the range 35-145° are selected for an optimized improvement, where θ(DS) is the angle between the initial phase φ(SAD) and a preliminary density-modification (DM) phase φ(DM)(NHL). The results show that utilizing the additional direct phase-selection step prior to simple solvent flattening without phase combination using existing DM programs, such as RESOLVE or DM from CCP4, significantly improves the final phases in terms of increased correlation coefficients of electron-density maps and diminished mean phase errors. With the improved phases and density maps from the direct phase-selection method, the completeness of residues of protein molecules built with main chains and side chains is enhanced for efficient structure determination.

Constraints on early-type galaxy structure from spectroscopically selected gravitational lenses

NASA Astrophysics Data System (ADS)

Bolton, Adam Stallard

2005-11-01

This thesis describes all aspects of a unique spectroscopic survey for strong galaxy-galaxy gravitational lenses: motivation, candidate selection, ground- based spectroscopic follow-up, Hubble Space Telescope imaging, data analysis, and results on the radial density profile of the lens galaxies. The lens candidates are selected from within the spectroscopic database of the Sloan Digital Sky Survey (SDSS) based on the appearance of two significantly different redshifts along the same line of sight, and lenses are confirmed within the candidate sample by follow-up imaging and spectroscopy. The sample of [approximate]20 early-type lenses presented in this thesis represents the largest single strong-lens galaxy sample discovered and published to date. These lenses probe the mass of the lens galaxies on scales roughly equal to one-half effective radius. We find a dynamical normalization between isothermal lens-model velocity dispersions and aperture-corrected SDSS stellar velocity dispersions of f = s lens /s stars = 0.95 +/- 0.03. By combining lens-model Einstein radii and de Vaucouleurs effective radii with stellar velocity dispersions through the Jeans equation, we find that the logarithmic slope [Special characters omitted.] of the density profile in our lens galaxies (r 0 ( [Special characters omitted.] ) is on average slightly steeper than isothermal ([Special characters omitted.] = 2) with a modest intrinsic scatter. Parameterizing the intrinsic distribution in [Special characters omitted.] as Gaussian, we find a maximum-likelihood mean of [Special characters omitted. ] and standard deviation of s[Special characters omitted.] = [Special characters omitted.] (68% confidence, for isotropic velocity-dispersion models). Our results rule out a single universal logarithmic density slope at >99.995% confidence. The success of this spectroscopic lens survey suggests that similar projects should be considered as an explicit science goal of future redshift surveys. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.)

Sensing properties of pristine boron nitride nanostructures towards alkaloids: A first principles dispersion corrected study

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Dabhi, Shweta D.; Jha, Prafulla K.

2018-05-01

To understand the underlying physics behind the interaction of biomolecules with the nanomaterials to use them practically as bio-nanomaterials is very crucial. A first principles calculation under the frame work of density functional theory is executed to investigate the electronic structures and binding properties of alkaloids (Caffeine and Nicotine) over single walled boron nitride nanotube (BNNT) and boron nitride nanoribbon (BNNR) to determine their suitability towards filtration or sensing of these molecules. We have also used GGA-PBE scheme with the inclusion of Van der Waals (vdW) interaction based on DFT-D2. Increase in the accuracy by incorporating the dispersion correction in the calculation is observed for the long range Van der Waals interaction. Binding energy range of BNNT and BNNR with both alkaloids have been found to be -0.35 to -0.76 eV and -0.45 to -0.91 eV respectively which together with the binding distance shows physisorption binding of these molecules to the both nanostructures. The transfer of charge between the BN nanostructures and the adsorbed molecule has also been analysed by using Lowdin charge analysis. The sensitivity of both nanostructures BNNT and BNNR towards both alkaloids is observed through electronic structure calculations, density of states and quantum conductance. The binding of both alkaloids with BNNR is stronger. The analysis of the calculated properties suggests absence of covalent interaction between the considered species (BNNT/BNNR) and alkaloids. The study may be useful in designing the boron nitride nanostructure based sensing device for alkaloids.

The Effects of Dispersal and Predator Density on Prey Survival in an Insect-Red Clover Metacommunity.

PubMed

Stasek, David J; Radl, James N; Crist, Thomas O

2018-01-01

Trophic interactions are often studied within habitat patches, but among-patch dispersal of individuals may influence local patch dynamics. Metacommunity concepts incorporate the effects of dispersal on local and community dynamics. There are few experimental tests of metacommunity theory using insects compared to those conducted in microbial microcosms. Using connected experimental mesocosms, we varied the density of the leafhopper Agallia constricta Van Duzee (Homoptera: Cicadellidae) and a generalist insect predator, the damsel bug (Nabis spp., Heteroptera: Nabidae), to determine the effects of conspecific and predator density and varying the time available to dispersal among mesocosms on predation rates, dispersal rates, and leafhopper survival. Conspecific and damsel bug density did not affect dispersal rates in leafhoppers, but this may be due to leafhoppers' aversion to leaving the host plants or the connecting tubes between mesocosms hindering leafhopper movement. Leafhopper dispersal was higher in high-dispersal treatments. Survival rates of A. constricta were also lowest in treatments where dispersal was not limited. This is one of the first experimental studies to vary predator density and the time available to dispersal. Our results indicate that dispersal is the key to understanding short-term processes such as prey survival in predator-prey metacommunities. Further work is needed to determine how dispersal rates influence persistence of communities in multigenerational studies. © The Author(s) 2017. Published by Oxford University Press on behalf of Entomological Society of America.

Multi-Objective Memetic Search for Robust Motion and Distortion Correction in Diffusion MRI.

PubMed

Hering, Jan; Wolf, Ivo; Maier-Hein, Klaus H

2016-10-01

Effective image-based artifact correction is an essential step in the analysis of diffusion MR images. Many current approaches are based on retrospective registration, which becomes challenging in the realm of high b -values and low signal-to-noise ratio, rendering the corresponding correction schemes more and more ineffective. We propose a novel registration scheme based on memetic search optimization that allows for simultaneous exploitation of different signal intensity relationships between the images, leading to more robust registration results. We demonstrate the increased robustness and efficacy of our method on simulated as well as in vivo datasets. In contrast to the state-of-art methods, the median target registration error (TRE) stayed below the voxel size even for high b -values (3000 s ·mm -2 and higher) and low SNR conditions. We also demonstrate the increased precision in diffusion-derived quantities by evaluating Neurite Orientation Dispersion and Density Imaging (NODDI) derived measures on a in vivo dataset with severe motion artifacts. These promising results will potentially inspire further studies on metaheuristic optimization in diffusion MRI artifact correction and image registration in general.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

2015-01-13

A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta-GGA functionals for the present test set.

Population density influences dispersal in female white-tailed deer

USGS Publications Warehouse

Lutz, Clayton L.; Diefenbach, Duane R.; Rosenberry, Christopher S.

2015-01-01

Dispersal behavior in white-tailed deer (Odocoileus virginianus) predominantly occurs in 1-year-old males; however, females of the same age also disperse. The timing of female dispersal during fawning season and low dispersal rates suggest that competition for mates and reduced inbreeding are not ultimate causes of female dispersal, as suggested for males. We proposed that female dispersal is the result of competition for space when pregnant females seek to isolate themselves before and after parturition. To test this hypothesis, we conducted a meta-analysis of female dispersal rates from 12 populations of white-tailed deer and predicted dispersal rate and distance were positively related to deer density. We found a positive relationship between dispersal rate and deer per forested km2 and between dispersal distance and deer per forested km2. These results are consistent with the hypothesis that female dispersal is density-dependent and caused by the exclusion of subordinate 1-year-olds as adult females seek isolation before and after parturition.

Cassini RSS occultation observations of density waves in Saturn's rings

NASA Astrophysics Data System (ADS)

McGhee, C. A.; French, R. G.; Marouf, E. A.; Rappaport, N. J.; Schinder, P. J.; Anabtawi, A.; Asmar, S.; Barbinis, E.; Fleischman, D.; Goltz, G.; Johnston, D.; Rochblatt, D.

2005-08-01

On May 3, 2005, the first of a series of eight nearly diametric occultations by Saturn's rings and atmosphere took place, observed by the Cassini Radio Science (RSS) team. Simultaneous high SNR measurements at the Deep Space Network (DSN) at S, X, and Ka bands (λ = 13, 3.6, and 0.9 cm) have provided a remarkably detailed look at the radial structure and particle scattering behavior of the rings. By virtue of the relatively large ring opening angle (B=-23.6o), the slant path optical depth of the rings was much lower than during the Voyager epoch (B=5.9o), making it possible to detect many density waves and other ring features in the Cassini RSS data that were lost in the noise in the Voyager RSS experiment. Ultimately, diffraction correction of the ring optical depth profiles will yield radial resolution as small as tens of meters for the highest SNR data. At Ka band, the Fresnel scale is only 1--1.5 km, and thus even without diffraction correction, the ring profiles show a stunning array of density waves. The A ring is replete with dozens of Pandora and Prometheus inner Lindblad resonance features, and the Janus 2:1 density wave in the B ring is revealed with exceptional clarity for the first time at radio wavelengths. Weaker waves are abundant as well, and multiple occultation chords sample a variety of wave phases. We estimate the surface mass density of the rings from linear density wave models of the weaker waves. For stronger waves, non-linear models are required, providing more accurate estimates of the wave dispersion relation, the ring surface mass density, and the angular momentum exchange between the rings and satellite. We thank the DSN staff for their superb support of these complex observations.

A finite parallel zone model to interpret and extend Giddings' coupling theory for the eddy-dispersion in porous chromatographic media.

PubMed

Desmet, Gert

2013-11-01

The finite length parallel zone (FPZ)-model is proposed as an alternative model for the axial- or eddy-dispersion caused by the occurrence of local velocity biases or flow heterogeneities in porous media such as those used in liquid chromatography columns. The mathematical plate height expression evolving from the model shows that the A- and C-term band broadening effects that can originate from a given velocity bias should be coupled in an exponentially decaying way instead of harmonically as proposed in Giddings' coupling theory. In the low and high velocity limit both models converge, while a 12% difference can be observed in the (practically most relevant) intermediate range of reduced velocities. Explicit expressions for the A- and C-constants appearing in the exponential decay-based plate height expression have been derived for each of the different possible velocity bias levels (single through-pore and particle level, multi-particle level and trans-column level). These expressions allow to directly relate the band broadening originating from these different levels to the local fundamental transport parameters, hence offering the possibility to include a velocity-dependent and, if, needed retention factor-dependent transversal dispersion coefficient. Having developed the mathematics for the general case wherein a difference in retention equilibrium establishes between the two parallel zones, the effect of any possible local variations in packing density and/or retention capacity on the eddy-dispersion can be explicitly accounted for as well. It is furthermore also shown that, whereas the lumped transport parameter model used in the basic variant of the FPZ-model only provides a first approximation of the true decay constant, the model can be extended by introducing a constant correction factor to correctly account for the continuous transversal dispersion transport in the velocity bias zones. Copyright © 2013 Elsevier B.V. All rights reserved.

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

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

Bučko, Tomáš, E-mail: bucko@fns.uniba.sk; Department of Computational Materials Physics, Fakultät für Physik and Center for Computational Materials Science, Universität Wien, Sensengasse, Wien 1090; Lebègue, Sébastien, E-mail: sebastien.lebegue@univ-lorraine.fr

2014-07-21

Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to density-functional theory can be extended to ionic systems if the Hirshfeld method for estimating effective volumes and charges of atoms in molecules or solids (AIM’s) is replaced by its iterative variant [T. Bučko, S. Lebègue, J. Hafner, and J. Ángyán, J. Chem. Theory Comput. 9, 4293 (2013)]. The standard Hirshfeld method uses neutral atoms as a reference, whereas in the iterative Hirshfeld (HI) scheme the fractionally charged atomic reference states are determined self-consistently. We show that the HI method predicts more realistic AIMmore » charges and that the TS/HI approach leads to polarizabilities and C{sub 6} dispersion coefficients in ionic or partially ionic systems which are, as expected, larger for anions than for cations (in contrast to the conventional TS method). For crystalline materials, the new algorithm predicts polarizabilities per unit cell in better agreement with the values derived from the Clausius-Mosotti equation. The applicability of the TS/HI method has been tested for a wide variety of molecular and solid-state systems. It is demonstrated that for systems dominated by covalent interactions and/or dispersion forces the TS/HI method leads to the same results as the conventional TS approach. The difference between the TS/HI and TS approaches increases with increasing ionicity. A detailed comparison is presented for isoelectronic series of octet compounds, layered crystals, complex intermetallic compounds, and hydrides, and for crystals built of molecules or containing molecular anions. It is demonstrated that only the TS/HI method leads to accurate results for systems where both electrostatic and dispersion interactions are important, as illustrated for Li-intercalated graphite and for molecular adsorption on the surfaces in ionic solids and in the cavities of zeolites.« less

Dispersal patterns of red foxes relative to population density

USGS Publications Warehouse

Allen, Stephen H.; Sargeant, Alan B.

1993-01-01

Factors affecting red fox (Vulpes vulpes) dispersal patterns are poorly understood but warranted investigation because of the role of dispersal in rebuilding depleted populations and transmission of diseases. We examined dispersal patterns of red foxes in North Dakota based on recoveries of 363 of 854 foxes tagged as pups and relative to fox density. Foxes were recovered up to 8.6 years after tagging; 79% were trapped or shot. Straight-line distances between tagging and recovery locations ranged from 0 to 302 km. Mean recovery distances increased with age and were greater for males than females, but longest individual recovery distances were by females. Dispersal distances were not related to population density for males (P = 0.36) or females (P = 0.96). The proportion of males recovered that dispersed was inversely related to population density (r = -0.94; n = 5; P = 0.02), but not the proportion of females (r = -0.49; n = 5; P = 0.40). Dispersal directions were not uniform for either males (P = 0.003) or females (P = 0.006); littermates tended to disperse in similar directions (P = 0.09). A 4-lane interstate highway altered dispersal directions (P = 0.001). Dispersal is a strong innate behavior of red foxes (especially males) that results in many individuals of both sexes traveling far from natal areas. Because dispersal distance was unaffected by fox density, populations can be rebuilt and diseases transmitted long distances regardless of fox abundance.

Correction: Influence of particle size and dielectric environment on the dispersion behaviour and surface plasmon in nickel nanoparticles.

PubMed

Sharma, Vikash; Chotia, Chanderbhan; Tarachand; Ganesan, Vedachalaiyer; Okram, Gunadhor S

2017-07-21

Correction for 'Influence of particle size and dielectric environment on the dispersion behaviour and surface plasmon in nickel nanoparticles' by Vikash Sharma et al., Phys. Chem. Chem. Phys., 2017, 19, 14096-14106.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

PubMed Central

Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.

2015-01-01

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115

Magnetohydrodynamic waves with relativistic electrons and positrons in degenerate spin-1/2 astrophysical plasmas

NASA Astrophysics Data System (ADS)

Maroof, R.; Ali, S.; Mushtaq, A.; Qamar, A.

2015-11-01

Linear properties of high and low frequency waves are studied in an electron-positron-ion (e-p-i) dense plasma with spin and relativity effects. In a low frequency regime, the magnetohydrodynamic (MHD) waves, namely, the magnetoacoustic and Alfven waves are presented in a magnetized plasma, in which the inertial ions are taken as spinless and non-degenerate, whereas the electrons and positrons are treated quantum mechanically due to their smaller mass. Quantum corrections associated with the spin magnetization and density correlations for electrons and positrons are re-considered and a generalized dispersion relation for the low frequency MHD waves is derived to account for relativistic degeneracy effects. On the basis of angles of propagation, the dispersion relations of different modes are discussed analytically in a degenerate relativistic plasma. Numerical results reveal that electron and positron relativistic degeneracy effects significantly modify the dispersive properties of MHD waves. Our present analysis should be useful for understanding the collective interactions in dense astrophysical compact objects, like, the white dwarfs and in atmosphere of neutron stars.

Nonstationary magnetosonic wave dynamics in plasmas exhibiting collapse.

PubMed

Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans

2013-08-01

In a Lagrangian fluid approach, an explicit method has been presented previously to obtain an exact nonstationary magnetosonic-type wave solution in compressible magnetized plasmas of arbitrary resistivity showing competition among hydrodynamic convection, magnetic field diffusion, and dispersion [Chakrabarti et al., Phys. Rev. Lett. 106, 145003 (2011)]. The purpose of the present work is twofold: it serves (i) to describe the physical and mathematical background of the involved magnetosonic wave dynamics in more detail, as proposed by our original Letter, and (ii) to present an alternative approach, which utilizes the Lagrangian mass variable as a new spatial coordinate [Schamel, Phys. Rep. 392, 279 (2004)]. The obtained exact nonlinear wave solutions confirm the correctness of our previous results, indicating a collapse of the magnetic field irrespective of the presence of dispersion and resistivity. The mean plasma density, on the other hand, is less singular, showing collapse only when dispersive effects are negligible. These results may contribute to our understanding of the generation of strongly localized magnetic fields (and currents) in plasmas, and they are expected to be of special importance in the astrophysical context of magnetic star formation.

Visualizing the orientational dependence of an intermolecular potential

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Rashid, Mohammad A.; Jarvis, Samuel P.; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip

2016-02-01

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard-Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.

First-principles calculations and model analysis of plasmon excitations in graphene and graphene/hBN heterostructure

NASA Astrophysics Data System (ADS)

Li, Pengfei; Ren, Xinguo; He, Lixin

2017-10-01

Plasmon excitations in free-standing graphene and graphene/hexagonal boron nitride (hBN) heterostructure are studied using linear-response time-dependent density functional theory within the random phase approximation. Within a single theoretical framework, we examine both the plasmon dispersion behavior and lifetime (linewidth) of Dirac and π plasmons on an equal footing. Particular attention is paid to the influence of the hBN substrate and the anisotropic effect. Furthermore, a model-based analysis indicates that the correct dispersion behavior of π plasmons should be ωπ(q ) =√{Eg2+β ql} for small q 's, where Eg is the band gap at the M point in the Brillouin zone, and β is a fitting parameter. This model is radically different from previous proposals, but in good agreement with our calculated results from first principles.

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Application of Large-Scale Parentage Analysis for Investigating Natal Dispersal in Highly Vagile Vertebrates: A Case Study of American Black Bears (Ursus americanus)

PubMed Central

Moore, Jennifer A.; Draheim, Hope M.; Etter, Dwayne; Winterstein, Scott; Scribner, Kim T.

2014-01-01

Understanding the factors that affect dispersal is a fundamental question in ecology and conservation biology, particularly as populations are faced with increasing anthropogenic impacts. Here we collected georeferenced genetic samples (n = 2,540) from three generations of black bears (Ursus americanus) harvested in a large (47,739 km2), geographically isolated population and used parentage analysis to identify mother-offspring dyads (n = 337). We quantified the effects of sex, age, habitat type and suitability, and local harvest density at the natal and settlement sites on the probability of natal dispersal, and on dispersal distances. Dispersal was male-biased (76% of males dispersed) but a small proportion (21%) of females also dispersed, and female dispersal distances (mean ± SE  =  48.9±7.7 km) were comparable to male dispersal distances (59.0±3.2 km). Dispersal probabilities and dispersal distances were greatest for bears in areas with high habitat suitability and low harvest density. The inverse relationship between dispersal and harvest density in black bears suggests that 1) intensive harvest promotes restricted dispersal, or 2) high black bear population density decreases the propensity to disperse. Multigenerational genetic data collected over large landscape scales can be a powerful means of characterizing dispersal patterns and causal associations with demographic and landscape features in wild populations of elusive and wide-ranging species. PMID:24621593

BC3 as electrode for Mg ion batteries

NASA Astrophysics Data System (ADS)

Joshi, Rajendra; Barone, Veronica; Peralta, Juan

We propose layered BC3 a novel electrode material for rechargeable magnesium ion batteries. Using dispersion-corrected density functional theory calculations, we show that layered BC3 can intercalate Mg ions between its layers to form the stoichoimetry Mg0.5BC3, which corresponds to a theoretical capacity of 572 mAh/g. We also propose a three step staging mechanism for Mg ion intercalation in BC3 and show that it presents a moderate open circuit voltage in the range of 0.82 to 0.96 V with respect to metallic Mg anode. NSF DMR-1206920, NSF CBET-1335944.

The ability of individuals to assess population density influences the evolution of emigration propensity and dispersal distance.

PubMed

Poethke, Hans Joachim; Gros, Andreas; Hovestadt, Thomas

2011-08-07

We analyze the simultaneous evolution of emigration and settlement decisions for actively dispersing species differing in their ability to assess population density. Using an individual-based model we simulate dispersal as a multi-step (patch to patch) movement in a world consisting of habitat patches surrounded by a hostile matrix. Each such step is associated with the same mortality risk. Our simulations show that individuals following an informed strategy, where emigration (and settlement) probability depends on local population density, evolve a lower (natal) emigration propensity but disperse over significantly larger distances - i.e. postpone settlement longer - than individuals performing density-independent emigration. This holds especially when variation in environmental conditions is spatially correlated. Both effects can be traced to the informed individuals' ability to better exploit existing heterogeneity in reproductive chances. Yet, already moderate distance-dependent dispersal costs prevent the evolution of multi-step (long-distance) dispersal, irrespective of the dispersal strategy. Copyright © 2011 Elsevier Ltd. All rights reserved.

Dispersion durations of P-wave and QT interval in children treated with a ketogenic diet.

PubMed

Doksöz, Önder; Güzel, Orkide; Yılmaz, Ünsal; Işgüder, Rana; Çeleğen, Kübra; Meşe, Timur

2014-04-01

Limited data are available on the effects of a ketogenic diet on dispersion duration of P-wave and QT-interval measures in children. We searched for the changes in these measures with serial electrocardiograms in patients treated with a ketogenic diet. Twenty-five drug-resistant patients with epilepsy treated with a ketogenic diet were enrolled in this study. Electrocardiography was performed in all patients before the beginning and at the sixth month after implementation of the ketogenic diet. Heart rate, maximum and minimum P-wave duration, P-wave dispersion, and maximum and minimum corrected QT interval and QT dispersion were manually measured from the 12-lead surface electrocardiogram. Minimum and maximum corrected QT and QT dispersion measurements showed nonsignificant increase at month 6 compared with baseline values. Other previously mentioned electrocardiogram parameters also showed no significant changes. A ketogenic diet of 6 months' duration has no significant effect on electrocardiogram parameters in children. Further studies with larger samples and longer duration of follow-up are needed to clarify the effects of ketogenic diet on P-wave dispersion and corrected QT and QT dispersion. Copyright © 2014 Elsevier Inc. All rights reserved.

Dispersive approach to two-photon exchange in elastic electron-proton scattering

DOE PAGES

Blunden, P. G.; Melnitchouk, W.

2017-06-14

We examine the two-photon exchange corrections to elastic electron-nucleon scattering within a dispersive approach, including contributions from both nucleon and Δ intermediate states. The dispersive analysis avoids off-shell uncertainties inherent in traditional approaches based on direct evaluation of loop diagrams, and guarantees the correct unitary behavior in the high energy limit. Using empirical information on the electromagnetic nucleon elastic and NΔ transition form factors, we compute the two-photon exchange corrections both algebraically and numerically. Finally, results are compared with recent measurements of e + p to e - p cross section ratios from the CLAS, VEPP-3 and OLYMPUS experiments.

Correction of Cardy–Verlinde formula for Fermions and Bosons with modified dispersion relation

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

Sadatian, S. Davood, E-mail: sd-sadatian@um.ac.ir; Dareyni, H.

Cardy–Verlinde formula links the entropy of conformal symmetry field to the total energy and its Casimir energy in a D-dimensional space. To correct black hole thermodynamics, modified dispersion relation can be used which is proposed as a general feature of quantum gravity approaches. In this paper, the thermodynamics of Schwarzschild four-dimensional black hole is corrected using the modified dispersion relation for Fermions and Bosons. Finally, using modified thermodynamics of Schwarzschild four-dimensional black hole, generalization for Cardy–Verlinde formula is obtained. - Highlights: • The modified Cardy–Verlinde formula obtained using MDR for Fermions and Bosons. • The modified entropy of the blackmore » hole used to correct the Cardy–Verlinde formula. • The modified entropy of the CFT has been obtained.« less

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

NASA Astrophysics Data System (ADS)

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-01

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

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

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-14

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping functionmore » for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.« less

[The effect of esmolol on corrected-QT interval, corrected-QT interval dispersion changes seen during anesthesia induction in hypertensive patients taking an angiotensin-converting enzyme inhibitor].

PubMed

Ceker, Zahit; Takmaz, Suna Akın; Baltaci, Bülent; Başar, Hülya

2015-01-01

The importance of minimizing the exaggerated sympatho-adrenergic responses and QT interval and QT interval dispersion changes that may develop due to laryngoscopy and tracheal intubation during anesthesia induction in the hypertensive patients is clear. Esmolol decreases the hemodynamic response to laryngoscopy and intubation. However, the effect of esmolol in decreasing the prolonged QT interval and QT interval dispersion as induced by laryngoscopy and intubation is controversial. We investigated the effect of esmolol on the hemodynamic, and corrected-QT interval and corrected-QT interval dispersion changes seen during anesthesia induction in hypertensive patients using angiotensin converting enzyme inhibitors. 60 ASA I-II patients, with essential hypertension using angiotensin converting enzyme inhibitors were included in the study. The esmolol group received esmolol at a bolus dose of 500mcg/kg followed by a 100mcg/kg/min infusion which continued until the 4th min after intubation. The control group received 0.9% saline similar to the esmolol group. The mean blood pressure, heart rate values and the electrocardiogram records were obtained as baseline values before the anesthesia, 5min after esmolol and saline administration, 3min after the induction and 30s, 2min and 4min after intubation. The corrected-QT interval was shorter in the esmolol group (p=0.012), the corrected-QT interval dispersion interval was longer in the control group (p=0.034) and the mean heart rate was higher in the control group (p=0.022) 30s after intubation. The risk of arrhythmia frequency was higher in the control group in the 4-min period following intubation (p=0.038). Endotracheal intubation was found to prolong corrected-QT interval and corrected-QT interval dispersion, and increase the heart rate during anesthesia induction with propofol in hypertensive patients using angiotensin converting enzyme inhibitors. These effects were prevented with esmolol (500mcg/kg bolus, followed by 100mcg/kg/min infusion). During induction, the blood pressure tends to decrease with esmolol where care is needed. Copyright © 2014 Sociedade Brasileira de Anestesiologia. Publicado por Elsevier Editora Ltda. All rights reserved.

Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Fan, X. W.; Chen, X. J.; Zhou, S. J.; Zheng, Y.; Brion, C. E.; Frey, R.; Davidson, E. R.

1997-09-01

A newly constructed energy dispersive multichannel electron momentum spectrometer has been used to image the electron density of the outer valence orbitals of CO with high precision. Binding energy spectra are obtained at a coincidence energy resolution of 1.2 eV fwhm. The measured electron density profiles in momentum space for the outer valence orbitals of CO are compared with cross sections calculated using SCF wavefunctions with basis sets of varying complexity up to near-Hartree-Fock limit in quality. The effects of correlation and electronic relaxation on the calculated momentum profiles are investigated using large MRSD-CI calculations of the full ion-neutral overlap distributions, as well as large basis set DFT calculations with local and non-local (gradient corrected) functionals.

Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions

PubMed Central

Xiao, Hai; An, Qi; Goddard, William A.; Liu, Wei-Guang; Zybin, Sergey V.

2013-01-01

A number of exotic structures have been formed through high-pressure chemistry, but applications have been hindered by difficulties in recovering the high-pressure phase to ambient conditions (i.e., one atmosphere and 300 K). Here we use dispersion-corrected density functional theory [PBE-ulg (Perdew-Burke-Ernzerhof flavor of DFT with the universal low gradient correction for long range London dispersion)] to predict that above 60 gigapascal (GPa) the most stable form of N2O (the laughing gas in its molecular form) is a one-dimensional polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03∼0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions, both polymers relax below 14 GPa to the same stable nonplanar trans-polymer. The predicted phonon spectrum and dissociation kinetics validates the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a type of conducting nonlinear optical polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions (very high pressure or temperature). PMID:23503849

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

PubMed

Chai, Jeng-Da

2017-01-28

We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the dissociation of H 2 and N 2 , twisted ethylene, and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to semilocal density functionals in TAO-DFT, global hybrid functionals in TAO-DFT are generally superior in performance for a wide range of applications, such as thermochemistry, kinetics, reaction energies, and optimized geometries.

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

On the correct implementation of Fermi-Dirac statistics and electron trapping in nonlinear electrostatic plane wave propagation in collisionless plasmas

NASA Astrophysics Data System (ADS)

Schamel, Hans; Eliasson, Bengt

2016-05-01

Quantum statistics and electron trapping have a decisive influence on the propagation characteristics of coherent stationary electrostatic waves. The description of these strictly nonlinear structures, which are of electron hole type and violate linear Vlasov theory due to the particle trapping at any excitation amplitude, is obtained by a correct reduction of the three-dimensional Fermi-Dirac distribution function to one dimension and by a proper incorporation of trapping. For small but finite amplitudes, the holes become of cnoidal wave type and the electron density is shown to be described by a ϕ ( x ) 1 / 2 rather than a ϕ ( x ) expansion, where ϕ ( x ) is the electrostatic potential. The general coefficients are presented for a degenerate plasma as well as the quantum statistical analogue to these steady state coherent structures, including the shape of ϕ ( x ) and the nonlinear dispersion relation, which describes their phase velocity.

Improved Phase Corrections for Transoceanic Tsunami Data in Spatial and Temporal Source Estimation: Application to the 2011 Tohoku Earthquake

NASA Astrophysics Data System (ADS)

Ho, Tung-Cheng; Satake, Kenji; Watada, Shingo

2017-12-01

Systemic travel time delays of up to 15 min relative to the linear long waves for transoceanic tsunamis have been reported. A phase correction method, which converts the linear long waves into dispersive waves, was previously proposed to consider seawater compressibility, the elasticity of the Earth, and gravitational potential change associated with tsunami motion. In the present study, we improved this method by incorporating the effects of ocean density stratification, actual tsunami raypath, and actual bathymetry. The previously considered effects amounted to approximately 74% for correction of the travel time delay, while the ocean density stratification, actual raypath, and actual bathymetry, contributed to approximately 13%, 4%, and 9% on average, respectively. The improved phase correction method accounted for almost all the travel time delay at far-field stations. We performed single and multiple time window inversions for the 2011 Tohoku tsunami using the far-field data (>3 h travel time) to investigate the initial sea surface displacement. The inversion result from only far-field data was similar to but smoother than that from near-field data and all stations, including a large sea surface rise increasing toward the trench followed by a migration northward along the trench. For the forward simulation, our results showed good agreement between the observed and computed waveforms at both near-field and far-field tsunami gauges, as well as with satellite altimeter data. The present study demonstrates that the improved method provides a more accurate estimate for the waveform inversion and forward prediction of far-field data.

Natal dispersal in the cooperatively breeding Acorn Woodpecker

USGS Publications Warehouse

Koenig, Walter D.; Hooge, P.N.; Stanback, M.T.; Haydock, J.

2000-01-01

Dispersal data are inevitably biased toward short-distance events, often highly so. We illustrate this problem using our long-term study of Acorn Woodpeckers (Melanerpes formicivorus) in central coastal California. Estimating the proportion of birds disappearing from the study area and correcting for detectability within the maximum observable distance are the first steps toward achieving a realistic estimate of dispersal distributions. Unfortunately, there is generally no objective way to determine the fates of birds not accounted for by these procedures, much less estimating the distances they may have moved. Estimated mean and root-mean-square dispersal distances range from 0.22-2.90 km for males and 0.53-9.57 km for females depending on what assumptions and corrections are made. Three field methods used to help correct for bias beyond the limits of normal study areas include surveying alternative study sites, expanding the study site (super study sites), and radio-tracking dispersers within a population. All of these methods have their limitations or can only be used in special cases. New technologies may help alleviate this problem in the near future. Until then, we urge caution in interpreting observed dispersal data from all but the most isolated of avian populations.

Metapopulation extinction risk: dispersal's duplicity.

PubMed

Higgins, Kevin

2009-09-01

Metapopulation extinction risk is the probability that all local populations are simultaneously extinct during a fixed time frame. Dispersal may reduce a metapopulation's extinction risk by raising its average per-capita growth rate. By contrast, dispersal may raise a metapopulation's extinction risk by reducing its average population density. Which effect prevails is controlled by habitat fragmentation. Dispersal in mildly fragmented habitat reduces a metapopulation's extinction risk by raising its average per-capita growth rate without causing any appreciable drop in its average population density. By contrast, dispersal in severely fragmented habitat raises a metapopulation's extinction risk because the rise in its average per-capita growth rate is more than offset by the decline in its average population density. The metapopulation model used here shows several other interesting phenomena. Dispersal in sufficiently fragmented habitat reduces a metapopulation's extinction risk to that of a constant environment. Dispersal between habitat fragments reduces a metapopulation's extinction risk insofar as local environments are asynchronous. Grouped dispersal raises the effective habitat fragmentation level. Dispersal search barriers raise metapopulation extinction risk. Nonuniform dispersal may reduce the effective fraction of suitable habitat fragments below the extinction threshold. Nonuniform dispersal may make demographic stochasticity a more potent metapopulation extinction force than environmental stochasticity.

Comment on: "Corrections to the Mathematical Formulation of a Backwards Lagrangian Particle Dispersion Model" by Gibson and Sailor (2012: Boundary-Layer Meteorology 145, 399-406)

NASA Astrophysics Data System (ADS)

Stöckl, Stefan; Rotach, Mathias W.; Kljun, Natascha

2018-01-01

We discuss the results of Gibson and Sailor (Boundary-Layer Meteorol 145:399-406, 2012) who suggest several corrections to the mathematical formulation of the Lagrangian particle dispersion model of Rotach et al. (Q J R Meteorol Soc 122:367-389, 1996). While most of the suggested corrections had already been implemented in the 1990s, one suggested correction raises a valid point, but results in a violation of the well-mixed criterion. Here we improve their idea and test the impact on model results using a well-mixed test and a comparison with wind-tunnel experimental data. The new approach results in similar dispersion patterns as the original approach, while the approach suggested by Gibson and Sailor leads to erroneously reduced concentrations near the ground in convective and especially forced convective conditions.

Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

PubMed Central

Calzolari, Arrigo; Nardelli, Marco Buongiorno

2013-01-01

Using first principles calculations based on density functional theory and a coupled finite-fields/finite-differences approach, we study the dielectric properties, phonon dispersions and Raman spectra of ZnO, a material whose internal polarization fields require special treatment to correctly reproduce the ground state electronic structure and the coupling with external fields. Our results are in excellent agreement with existing experimental measurements and provide an essential reference for the characterization of crystallinity, composition, piezo- and thermo-electricity of the plethora of ZnO-derived nanostructured materials used in optoelectronics and sensor devices. PMID:24141391

Feline Hepatic Lipidosis.

PubMed

Valtolina, Chiara; Favier, Robert P

2017-05-01

Feline hepatic lipidosis (FHL) is a common and potentially fatal liver disorder. Although the pathophysiologic mechanisms of FHL remain elusive, there is an imbalance between the influx of fatty acids from peripheral fat stores into the liver, de novo liposynthesis, and the rate of hepatic oxidation and dispersal of hepatic TAG via excretion of very-low density lipoproteins. The diagnosis of FHL is based on anamnestic, clinical, and clinicopathologic findings, associated with diagnostic imaging of the liver, and cytology, or histological examination of liver biopsies. Fluid therapy, electrolyte correction and adequate early nutrition are essential components of the therapy for FHL. Copyright © 2016 Elsevier Inc. All rights reserved.

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

DOE PAGES

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; ...

2015-11-02

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

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.

PubMed

Shulenburger, L; Baczewski, A D; Zhu, Z; Guan, J; Tománek, D

2015-12-09

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

B97-3c: A revised low-cost variant of the B97-D density functional method

NASA Astrophysics Data System (ADS)

Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas; Grimme, Stefan

2018-02-01

A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed. Like B97-D, it is based on Becke's power-series ansatz from 1997 and is explicitly parametrized by including the standard D3 semi-classical dispersion correction. The orbitals are expanded in a modified valence triple-zeta Gaussian basis set, which is available for all elements up to Rn. Remaining basis set errors are mostly absorbed in the modified B97 parametrization, while an established atom-pairwise short-range potential is applied to correct for the systematically too long bonds of main group elements which are typical for most semi-local density functionals. The new composite scheme (termed B97-3c) completes the hierarchy of "low-cost" electronic structure methods, which are all mainly free of basis set superposition error and account for most interactions in a physically sound and asymptotically correct manner. B97-3c yields excellent molecular and condensed phase geometries, similar to most hybrid functionals evaluated in a larger basis set expansion. Results on the comprehensive GMTKN55 energy database demonstrate its good performance for main group thermochemistry, kinetics, and non-covalent interactions, when compared to functionals of the same class. This also transfers to metal-organic reactions, which is a major area of applicability for semi-local functionals. B97-3c can be routinely applied to hundreds of atoms on a single processor and we suggest it as a robust computational tool, in particular, for more strongly correlated systems where our previously published "3c" schemes might be problematic.

Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer

NASA Astrophysics Data System (ADS)

Hameed, Rabia; Khan, Afsar; van Mourik, Tanja

2018-05-01

B3LYP and MP2 calculations with the commonly-used 6-31+G(d) basis set predict qualitatively different structures for the Tyr-Gly conformer book1, which is the most stable conformer identified in a previous study. The structures differ mainly in the ψtyr Ramachandran angle (138° in the B3LYP structure and 120° in the MP2 structure). The causes for the discrepant structures are attributed to missing dispersion in the B3LYP calculations and large intramolecular BSSE in the MP2 calculations. The correct ψtyr value is estimated to be 130°. The MP2/6-31+G(d) profile identified an additional conformer, not present on the B3LYP surface, with a ψtyr value of 96° and a more folded structure. This minimum is, however, likely an artefact of large intramolecular BSSE values. We recommend the use of basis sets of at least quadruple-zeta quality in density functional theory (DFT), DFTaugmented with an empirical dispersion term (DFT-D) and second-order Møller-Plesset perturbation theory (MP2 ) calculations in cases where intramolecular BSSE is expected to be large.

Dispersal responses override density effects on genetic diversity during post-disturbance succession

PubMed Central

Landguth, Erin L.; Bull, C. Michael; Banks, Sam C.; Gardner, Michael G.; Driscoll, Don A.

2016-01-01

Dispersal fundamentally influences spatial population dynamics but little is known about dispersal variation in landscapes where spatial heterogeneity is generated predominantly by disturbance and succession. We tested the hypothesis that habitat succession following fire inhibits dispersal, leading to declines over time in genetic diversity in the early successional gecko Nephrurus stellatus. We combined a landscape genetics field study with a spatially explicit simulation experiment to determine whether successional patterns in genetic diversity were driven by habitat-mediated dispersal or demographic effects (declines in population density leading to genetic drift). Initial increases in genetic structure following fire were likely driven by direct mortality and rapid population expansion. Subsequent habitat succession increased resistance to gene flow and decreased dispersal and genetic diversity in N. stellatus. Simulated changes in population density alone did not reproduce these results. Habitat-mediated reductions in dispersal, combined with changes in population density, were essential to drive the field-observed patterns. Our study provides a framework for combining demographic, movement and genetic data with simulations to discover the relative influence of demography and dispersal on patterns of landscape genetic structure. Our results suggest that succession can inhibit connectivity among individuals, opening new avenues for understanding how disturbance regimes influence spatial population dynamics. PMID:27009225

Adhesion and splash dispersal of Salmonella enterica Typhimurium on tomato leaflets: effects of rdar morphotype and trichome density.

PubMed

Cevallos-Cevallos, Juan M; Gu, Ganyu; Danyluk, Michelle D; van Bruggen, Ariena H C

2012-11-01

Salmonella enterica strains with rdar (red dry and rough) and saw (smooth and white) morphotypes have previously been associated with tomato outbreaks but the dispersal mechanisms of these morphotypes are still poorly understood. In this study, Salmonella adhesion was distinguished from attachment by comparing different contact periods. Initial adhesion of rdar and saw morphotypes of Salmonella was compared in relation to tomato plants with different leaf trichome densities. Trichome densities were increased or reduced by treatment with jasmonic or salicylic acid, respectively. The overall effect of Salmonella morphotype and trichome density on splash dispersal was assessed in a rain simulator and correlated to cell hydrophobicity and initial adhesion. The presence of the rdar morphotype increased initial adhesion at high trichome densities but not at low trichome densities. Attachment of the rdar strain occurred after 30s contact time regardless of trichome density. Splash dispersal was slightly further for the saw morphotype than the rdar morphotype of S. enterica at all trichome densities. Salmonella cells of both morphotypes survived significantly better on the surface of high trichome density leaflets. Copyright © 2012 Elsevier B.V. All rights reserved.

Capillary-wave dynamics and interface structure modulation in binary Bose-Einstein condensate mixtures

NASA Astrophysics Data System (ADS)

Indekeu, Joseph O.; Van Thu, Nguyen; Lin, Chang-You; Phat, Tran Huu

2018-04-01

The localized low-energy interfacial excitations, or interfacial Nambu-Goldstone modes, of phase-segregated binary mixtures of Bose-Einstein condensates are investigated analytically. To this end a double-parabola approximation (DPA) is performed on the Lagrangian density in Gross-Pitaevskii theory for a system in a uniform potential. This DPA entails a model in which analytic expressions are obtained for the excitations underlying capillary waves or ripplons for arbitrary strength K (>1 ) of the phase segregation. The dispersion relation ω (k ) ∝k3 /2 is derived directly from the Bogoliubov-de Gennes equations in the limit that the wavelength 2 π /k is much larger than the interface width. The proportionality constant in the dispersion relation provides the static interfacial tension. A correction term in ω (k ) of order k5 /2 is calculated analytically within the DPA model. The combined result is tested against numerical diagonalization of the exact Bogoliubov-de Gennes equations. Satisfactory agreement is obtained in the range of physically relevant wavelengths. The ripplon dispersion relation is relevant to state-of-the-art experiments using (quasi)uniform optical-box traps. Furthermore, within the DPA model explicit expressions are obtained for the structural deformation of the interface due to the passing of the capillary wave. It is found that the amplitude of the wave is enhanced by an amount that is quadratic in the ratio of the phase velocity ω /k to the sound velocity c . For generic mixtures consisting of condensates with unequal healing lengths, an additional modulation is predicted of the common value of the condensate densities at the interface.

Longitudinal measurement of chromatic dispersion along an optical fiber transmission system with a new correction factor

NASA Astrophysics Data System (ADS)

Abbasi, Madiha; Imran Baig, Mirza; Shafique Shaikh, Muhammad

2013-12-01

At present existence OTDR based techniques have become a standard practice for measuring chromatic dispersion distribution along an optical fiber transmission link. A constructive measurement technique has been offered in this paper, in which a four wavelength bidirectional optical time domain reflectometer (OTDR) has been used to compute the chromatic dispersion allocation beside an optical fiber transmission system. To improve the correction factor a novel formulation has been developed, which leads to an enhanced and defined measurement. The investigational outcomes obtained are in good harmony.

Electronic structure and optical properties of GdNi2Mnx compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gaviko, V. S.

2018-02-01

The electronic structure and optical properties of GdNi2Mnx compounds (x = 0, 0.4, 0.6) were investigated. Spin-polarized electronic structure calculations were performed in the approximation of local electron spin density corrected for strong electron correlations using the LSDA+U method. The changes in the magnetic moments and exchange interactions in GdNi2Mnx (x = 0, 0.4, 0.6) governing the increase in the Curie temperature with manganese concentration were determined. The optical constants of the compounds were measured by the ellipsometric method in the wide spectral range of 0.22-15 μm. The peculiarities of the evolution of the frequency dependences of optical conductivity with a change in the manganese content were revealed. Based on the calculated densities of electron states, the behavior of these dispersion curves in the region of interband absorption of light was discussed. The concentration dependences of several electronic characteristics were determined.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.

2016-08-01

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones.

PubMed

Sancho-García, J C

2012-05-07

A set of N-heteroquinones, deriving from oligoacenes, have been recently proposed as n-type organic semiconductors with high electron mobilities in thin-film transistors. Generally speaking, this class of compounds self-assembles in neighboring π-stacks linked by weak hydrogen bonds. We aim at theoretically characterizing here the sequential charge transport (hopping) process expected to take place across these arrays of molecules. To do so, we need to accurately address the preferred packing of these materials simultaneously to single-molecule properties related to charge-transfer events, carefully employing dispersion-corrected density functional theory methods to accurately extract the key molecular parameters governing this phenomenon at the nanoscale. This study confirms the great deal of interest around these compounds, since controlled functionalization of model molecules (i.e., pentacene) allows to efficiently tune the corresponding charge mobilities, and the capacity of modern quantum-chemical methods to predict it after rationalizing the underlying structure-property relationships.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

PubMed

Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

2016-08-10

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Spatial heterogeneity in the effects of climate and density-dependence on dispersal in a house sparrow metapopulation

PubMed Central

Pärn, Henrik; Ringsby, Thor Harald; Jensen, Henrik; Sæther, Bernt-Erik

2012-01-01

Dispersal plays a key role in the response of populations to climate change and habitat fragmentation. Here, we use data from a long-term metapopulation study of a non-migratory bird, the house sparrow (Passer domesticus), to examine the influence of increasing spring temperature and density-dependence on natal dispersal rates and how these relationships depend on spatial variation in habitat quality. The effects of spring temperature and population size on dispersal rate depended on the habitat quality. Dispersal rate increased with temperature and population size on poor-quality islands without farms, where house sparrows were more exposed to temporal fluctuations in weather conditions and food availability. By contrast, dispersal rate was independent of spring temperature and population size on high-quality islands with farms, where house sparrows had access to food and shelter all the year around. This illustrates large spatial heterogeneity within the metapopulation in how population density and environmental fluctuations affect the dispersal process. PMID:21613299

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

NASA Astrophysics Data System (ADS)

Tran, Fabien; Hutter, Jürg

2013-05-01

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344]. An analysis of the results in terms of energy decomposition is also provided.

Utilization of Global Reference Atmosphere Model (GRAM) for shuttle entry

NASA Technical Reports Server (NTRS)

Joosten, Kent

1987-01-01

At high latitudes, dispersions in values of density for the middle atmosphere from the Global Reference Atmosphere Model (GRAM) are observed to be large, particularly in the winter. Trajectories have been run from 28.5 deg to 98 deg. The critical part of the atmosphere for reentry is 250,000 to 270,000 ft. 250,000 ft is the altitude where the shuttle trajectory levels out. For ascending passes the critical region occurs near the equator. For descending entries the critical region is in northern latitudes. The computed trajectory is input to the GRAM, which computes means and deviations of atmospheric parameters at each point along the trajectory. There is little latitude dispersion for the ascending passes; the strongest source of deviations is seasonal; however, very wide seasonal and latitudinal deviations are exhibited for the descending passes at all orbital inclinations. For shuttle operations the problem is control to maintain the correct entry corridor and avoid either aerodynamic skipping or excessive heat loads.

Hydrogen and dihydrogen bonding of transition metal hydrides

NASA Astrophysics Data System (ADS)

Jacobsen, Heiko

2008-04-01

Intermolecular interactions between a prototypical transition metal hydride WH(CO) 2NO(PH 3) 2 and a small proton donor H 2O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H⋯H bond of transition metal hydrides contains both covalent and electrostatic contributions.

Plasma influence on the dispersion properties of finite-length, corrugated waveguides

NASA Astrophysics Data System (ADS)

Shkvarunets, A.; Kobayashi, S.; Weaver, J.; Carmel, Y.; Rodgers, J.; Antonsen, T. M., Jr.; Granatstein, V. L.; Destler, W. W.; Ogura, K.; Minami, K.

1996-03-01

We present an experimental study of the electromagnetic properties of transverse magnetic modes in a corrugated-wall cavity filled with a radially inhomogeneous plasma. The shifts of the resonant frequencies of a finite-length, corrugated cavity were measured as a function of the background plasma density and the dispersion diagram was reconstructed up to a peak plasma density of 1012 cm-3. Good agreement with a calculated dispersion diagram is obtained for plasma densities below 5×1011 cm-3.

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

Blunden, P. G.; Melnitchouk, W.

We examine the two-photon exchange corrections to elastic electron-nucleon scattering within a dispersive approach, including contributions from both nucleon and Δ intermediate states. The dispersive analysis avoids off-shell uncertainties inherent in traditional approaches based on direct evaluation of loop diagrams, and guarantees the correct unitary behavior in the high energy limit. Using empirical information on the electromagnetic nucleon elastic and NΔ transition form factors, we compute the two-photon exchange corrections both algebraically and numerically. Finally, results are compared with recent measurements of e + p to e - p cross section ratios from the CLAS, VEPP-3 and OLYMPUS experiments.

Acoustic Rectification in Dispersive Media

NASA Technical Reports Server (NTRS)

Cantrell, John H.

2008-01-01

It is shown that the shapes of acoustic radiation-induced static strain and displacement pulses (rectified acoustic pulses) are defined locally by the energy density of the generating waveform. Dispersive properties are introduced analytically by assuming that the rectified pulses are functionally dependent on a phase factor that includes both dispersive and nonlinear terms. The dispersion causes an evolutionary change in the shape of the energy density profile that leads to the generation of solitons experimentally observed in fused silica.

Spatial distribution and optimal harvesting of an age-structured population in a fluctuating environment.

PubMed

Engen, Steinar; Lee, Aline Magdalena; Sæther, Bernt-Erik

2018-02-01

We analyze a spatial age-structured model with density regulation, age specific dispersal, stochasticity in vital rates and proportional harvesting. We include two age classes, juveniles and adults, where juveniles are subject to logistic density dependence. There are environmental stochastic effects with arbitrary spatial scales on all birth and death rates, and individuals of both age classes are subject to density independent dispersal with given rates and specified distributions of dispersal distances. We show how to simulate the joint density fields of the age classes and derive results for the spatial scales of all spatial autocovariance functions for densities. A general result is that the squared scale has an additive term equal to the squared scale of the environmental noise, corresponding to the Moran effect, as well as additive terms proportional to the dispersal rate and variance of dispersal distance for the age classes and approximately inversely proportional to the strength of density regulation. We show that the optimal harvesting strategy in the deterministic case is to harvest only juveniles when their relative value (e.g. financial) is large, and otherwise only adults. With increasing environmental stochasticity there is an interval of increasing length of values of juveniles relative to adults where both age classes should be harvested. Harvesting generally tends to increase all spatial scales of the autocovariances of densities. Copyright © 2017. Published by Elsevier Inc.

Atmospheric dispersion of a heavier-than-air gas near a two-dimensional obstacle

NASA Astrophysics Data System (ADS)

Sutton, S. B.; Brandt, H.; White, B. R.

1986-04-01

Flow over a two-dimensional obstacle and dispersion of a heavier-than-air gas near the obstacle were studied. Two species, one representing air and the other representing the heavier-than-air gas were treated. Equations for mass and momentum were cast in mass-averaged form, with turbulent Reynolds stresses and mass fluxes modeled using eddy-viscosity and diffusivity hypotheses. A two-equation k-ɛ turbulence model was used to determine the effective turbulent viscosity. Streamline curvature and buoyancy corrections were added to the basic turbulence formulation. The model equations were solved using finite difference techniques. An alternating-direction-implicit (ADI) technique was used to solve the parabolic transport equations and a direct matrix solver was used to solve the elliptic pressure equation. Mesh sensitivities were investigated to determine the optimum mesh requirements for the final calculations. It was concluded that at least 10 grid spaces were required across the obstacle width and 15 across the obstacle height to obtain valid solutions. A non-uniform mesh was used to concentrate the grid points at the top of the obstacle. Experimental measurements were made with air flow over a 7.6 by 7.6 cm obstacle in a boundary-layer wind tunnel. Smoke visualization revealed a low-frequency oscillation of the bubble downstream of the obstacle. Hot-wire anemometer data are presented for the mean velocity and turbulent kinetic energy at the mid-plane of the obstacle and the mid-plane of the downstream recirculation bubble. A single hot-wire probe was found to be suitable for determining mean streamwise velocities with an accuracy of 11 %. The downstream recirculation bubble was unsteady and had a length range from 3 to 8 obstacle lengths. The experimental results for flow over the obstacle were compared with numerical calculations to validate the numerical solution procedure. A sensitivity study on the effect of curvature correction and variation of turbulence model constants on the numerical solution was conducted. Calculations that included the curvature correction model gave a downstream recirculation bubble length of 5.9 obstacle lengths while excluding the correction reduced this length to 4.4. In the second part of the study, numerical calculations were performed for the dispersion of a heavier-than-air gas in the vicinity of the two-dimensional obstacle. Characteristics of an adiabatic boundary layer were used in these calculations. The densities of the contaminant gases were 0, 25 and 50% greater than the air density. Calculations were performed with the contaminant injection source upstream and downstream of the obstacle. Use of the pressure gradient model reduced the size of the dense gas cloud by as much as 12%. The curvature correction model also affected the cloud expanse by reducing the effective turbulent viscosity in the downstream recirculation bubble. The location of the injection source had the largest impact on the cloud size. The area of the cloud within the 5 % contour was three times larger for downstream injection than for upstream injection.

Effect of particle volume fraction on the settling velocity of volcanic ash particles: insights from joint experimental and numerical simulations

PubMed Central

Del Bello, Elisabetta; Taddeucci, Jacopo; de’ Michieli Vitturi, Mattia; Scarlato, Piergiorgio; Andronico, Daniele; Scollo, Simona; Kueppers, Ulrich; Ricci, Tullio

2017-01-01

Most of the current ash transport and dispersion models neglect particle-fluid (two-way) and particle-fluid plus particle-particle (four-way) reciprocal interactions during particle fallout from volcanic plumes. These interactions, a function of particle concentration in the plume, could play an important role, explaining, for example, discrepancies between observed and modelled ash deposits. Aiming at a more accurate prediction of volcanic ash dispersal and sedimentation, the settling of ash particles at particle volume fractions (ϕp) ranging 10−7-10−3 was performed in laboratory experiments and reproduced by numerical simulations that take into account first the two-way and then the four-way coupling. Results show that the velocity of particles settling together can exceed the velocity of particles settling individually by up to 4 times for ϕp ~ 10−3. Comparisons between experimental and simulation results reveal that, during the sedimentation process, the settling velocity is largely enhanced by particle-fluid interactions but partly hindered by particle-particle interactions with increasing ϕp. Combining the experimental and numerical results, we provide an empirical model allowing correction of the settling velocity of particles of any size, density, and shape, as a function of ϕp. These corrections will impact volcanic plume modelling results as well as remote sensing retrieval techniques for plume parameters. PMID:28045056

Effect of particle volume fraction on the settling velocity of volcanic ash particles: insights from joint experimental and numerical simulations.

PubMed

Del Bello, Elisabetta; Taddeucci, Jacopo; De' Michieli Vitturi, Mattia; Scarlato, Piergiorgio; Andronico, Daniele; Scollo, Simona; Kueppers, Ulrich; Ricci, Tullio

2017-01-03

Most of the current ash transport and dispersion models neglect particle-fluid (two-way) and particle-fluid plus particle-particle (four-way) reciprocal interactions during particle fallout from volcanic plumes. These interactions, a function of particle concentration in the plume, could play an important role, explaining, for example, discrepancies between observed and modelled ash deposits. Aiming at a more accurate prediction of volcanic ash dispersal and sedimentation, the settling of ash particles at particle volume fractions (ϕ p ) ranging 10 -7 -10 -3 was performed in laboratory experiments and reproduced by numerical simulations that take into account first the two-way and then the four-way coupling. Results show that the velocity of particles settling together can exceed the velocity of particles settling individually by up to 4 times for ϕ p  ~ 10 -3 . Comparisons between experimental and simulation results reveal that, during the sedimentation process, the settling velocity is largely enhanced by particle-fluid interactions but partly hindered by particle-particle interactions with increasing ϕ p . Combining the experimental and numerical results, we provide an empirical model allowing correction of the settling velocity of particles of any size, density, and shape, as a function of ϕ p . These corrections will impact volcanic plume modelling results as well as remote sensing retrieval techniques for plume parameters.

Mate-finding as an overlooked critical determinant of dispersal variation in sexually-reproducing animals.

PubMed

Gilroy, James J; Lockwood, Julie L

2012-01-01

Dispersal is a critically important process in ecology, but robust predictive models of animal dispersal remain elusive. We identify a potentially ubiquitous component of variation in animal dispersal that has been largely overlooked until now: the influence of mate encounters on settlement probability. We use an individual-based model to simulate dispersal in sexually-reproducing organisms that follow a simple set of movement rules based on conspecific encounters, within an environment lacking spatial habitat heterogeneity. We show that dispersal distances vary dramatically with fluctuations in population density in such a model, even in the absence of variation in dispersive traits between individuals. In a simple random-walk model with promiscuous mating, dispersal distributions become increasingly 'fat-tailed' at low population densities due to the increasing scarcity of mates. Similar variation arises in models incorporating territoriality. In a model with polygynous mating, we show that patterns of sex-biased dispersal can even be reversed across a gradient of population density, despite underlying dispersal mechanisms remaining unchanged. We show that some widespread dispersal patterns found in nature (e.g. fat tailed distributions) can arise as a result of demographic variability in the absence of heterogeneity in dispersive traits across the population. This implies that models in which individual dispersal distances are considered to be fixed traits might be unrealistic, as dispersal distances vary widely under a single dispersal mechanism when settlement is influenced by mate encounters. Mechanistic models offer a promising means of advancing our understanding of dispersal in sexually-reproducing organisms.

Density-dependent nest predation in waterfowl: the relative importance of nest density versus nest dispersion

USGS Publications Warehouse

Ackerman, Joshua T.; Ringelman, Kevin M.; Eadie, J.M.

2012-01-01

When nest predation levels are very high or very low, the absolute range of observable nest success is constrained (a floor/ceiling effect), and it may be more difficult to detect density-dependent nest predation. Density-dependent nest predation may be more detectable in years with moderate predation rates, simply because there can be a greater absolute difference in nest success between sites. To test this, we replicated a predation experiment 10 years after the original study, using both natural and artificial nests, comparing a year when overall rates of nest predation were high (2000) to a year with moderate nest predation (2010). We found no evidence for density-dependent predation on artificial nests in either year, indicating that nest predation is not density-dependent at the spatial scale of our experimental replicates (1-ha patches). Using nearest-neighbor distances as a measure of nest dispersion, we also found little evidence for “dispersion-dependent” predation on artificial nests. However, when we tested for dispersion-dependent predation using natural nests, we found that nest survival increased with shorter nearest-neighbor distances, and that neighboring nests were more likely to share the same nest fate than non-adjacent nests. Thus, at small spatial scales, density-dependence appears to operate in the opposite direction as predicted: closer nearest neighbors are more likely to be successful. We suggest that local nest dispersion, rather than larger-scale measures of nest density per se, may play a more important role in density-dependent nest predation.

Improved correlation between CT emphysema quantification and pulmonary function test by density correction of volumetric CT data based on air and aortic density.

PubMed

Kim, Song Soo; Seo, Joon Beom; Kim, Namkug; Chae, Eun Jin; Lee, Young Kyung; Oh, Yeon Mok; Lee, Sang Do

2014-01-01

To determine the improvement of emphysema quantification with density correction and to determine the optimal site to use for air density correction on volumetric computed tomography (CT). Seventy-eight CT scans of COPD patients (GOLD II-IV, smoking history 39.2±25.3 pack-years) were obtained from several single-vendor 16-MDCT scanners. After density measurement of aorta, tracheal- and external air, volumetric CT density correction was conducted (two reference values: air, -1,000 HU/blood, +50 HU). Using in-house software, emphysema index (EI) and mean lung density (MLD) were calculated. Differences in air densities, MLD and EI prior to and after density correction were evaluated (paired t-test). Correlation between those parameters and FEV1 and FEV1/FVC were compared (age- and sex adjusted partial correlation analysis). Measured densities (HU) of tracheal- and external air differed significantly (-990 ± 14, -1016 ± 9, P<0.001). MLD and EI on original CT data, after density correction using tracheal- and external air also differed significantly (MLD: -874.9 ± 27.6 vs. -882.3 ± 24.9 vs. -860.5 ± 26.6; EI: 16.8 ± 13.4 vs. 21.1 ± 14.5 vs. 9.7 ± 10.5, respectively, P<0.001). The correlation coefficients between CT quantification indices and FEV1, and FEV1/FVC increased after density correction. The tracheal air correction showed better results than the external air correction. Density correction of volumetric CT data can improve correlations of emphysema quantification and PFT. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

An Orbit And Dispersion Correction Scheme for the PEP II

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

Cai, Y.; Donald, M.; Shoaee, H.

2011-09-01

To achieve optimum luminosity in a storage ring it is vital to control the residual vertical dispersion. In the original PEP storage ring, a scheme to control the residual dispersion function was implemented using the ring orbit as the controlling element. The 'best' orbit not necessarily giving the lowest vertical dispersion. A similar scheme has been implemented in both the on-line control code and in the simulation code LEGO. The method involves finding the response matrices (sensitivity of orbit/dispersion at each Beam-Position-Monitor (BPM) to each orbit corrector) and solving in a least squares sense for minimum orbit, dispersion function ormore » both. The optimum solution is usually a subset of the full least squares solution. A scheme of simultaneously correcting the orbits and dispersion has been implemented in the simulation code and on-line control system for PEP-II. The scheme is based on the eigenvector decomposition method. An important ingredient of the scheme is to choose the optimum eigenvectors that minimize the orbit, dispersion and corrector strength. Simulations indicate this to be a very effective way to control the vertical residual dispersion.« less

Interaction between Water and Wind as a Driver of Passive Dispersal in Mangroves

PubMed Central

Van der Stocken, Tom; Vanschoenwinkel, Bram; De Ryck, Dennis J. R.; Bouma, Tjeerd J.; Dahdouh-Guebas, Farid; Koedam, Nico

2015-01-01

Although knowledge on dispersal patterns is essential for predicting long-term population dynamics, critical information on the modalities of passive dispersal and potential interactions between vectors is often missing. Here, we use mangrove propagules with a wide variety of morphologies to investigate the interaction between water and wind as a driver of passive dispersal. We imposed 16 combinations of wind and hydrodynamic conditions in a flume tank, using propagules of six important mangrove species (and genera), resulting in a set of dispersal morphologies that covers most variation present in mangrove propagules worldwide. Additionally, we discussed the broader implications of the outcome of this flume study on the potential of long distance dispersal for mangrove propagules in nature, applying a conceptual model to a natural mangrove system in Gazi Bay (Kenya). Overall, the effect of wind on dispersal depended on propagule density (g l-1). The low-density Heritiera littoralis propagules were most affected by wind, while the high-density vertically floating propagules of Ceriops tagal and Bruguiera gymnorrhiza were least affected. Avicennia marina, and horizontally floating Rhizophora mucronata and C. tagal propagules behaved similarly. Morphological propagule traits, such as the dorsal sail of H. littoralis, explained another part of the interspecific differences. Within species, differences in dispersal velocities can be explained by differences in density and for H. littoralis also by variations in the shape of the dorsal sail. Our conceptual model illustrates that different propagule types have a different likelihood of reaching the open ocean depending on prevailing water and wind currents. Results suggest that in open water, propagule traits (density, morphology, and floating orientation) appear to determine the effect of water and wind currents on dispersal dynamics. This has important implications for inter- and intraspecific variation in dispersal patterns and the likelihood of reaching suitable habitat patches within a propagule's viable period. PMID:25811191

Design of compact dispersion interferometer with a high efficiency nonlinear crystal and a low power CO2 laser

NASA Astrophysics Data System (ADS)

Akiyama, T.; Yoshimura, S.; Tomita, K.; Shirai, N.; Murakami, T.; Urabe, K.

2017-12-01

When the electron density of a plasma generated in high pressure environment is measured by a conventional interferometer, the phase shifts due to changes of the neutral gas density cause significant measurement errors. A dispersion interferometer, which measures the phase shift that arises from dispersion of medium between the fundamental and the second harmonic wavelengths of laser light, can suppress the measured phase shift due to the variations of neutral gas density. In recent years, the CO2 laser dispersion interferometer has been applied to the atmospheric pressure plasmas and its feasibility has been demonstrated. By combining a low power laser and a high efficiency nonlinear crystal for the second harmonic component generation, a compact dispersion interferometer can be designed. The optical design and preliminary experiments are conducted.

Electron density measurement of non-equilibrium atmospheric pressure plasma using dispersion interferometer

NASA Astrophysics Data System (ADS)

Yoshimura, Shinji; Kasahara, Hiroshi; Akiyama, Tsuyoshi

2017-10-01

Medical applications of non-equilibrium atmospheric plasmas have recently been attracting a great deal of attention, where many types of plasma sources have been developed to meet the purposes. For example, plasma-activated medium (PAM), which is now being studied for cancer treatment, has been produced by irradiating non-equilibrium atmospheric pressure plasma with ultrahigh electron density to a culture medium. Meanwhile, in order to measure electron density in magnetic confinement plasmas, a CO2 laser dispersion interferometer has been developed and installed on the Large Helical Device (LHD) at the National Institute for Fusion Science, Japan. The dispersion interferometer has advantages that the measurement is insensitive to mechanical vibrations and changes in neutral gas density. Taking advantage of these properties, we applied the dispersion interferometer to electron density diagnostics of atmospheric pressure plasmas produced by the NU-Global HUMAP-WSAP-50 device, which is used for producing PAM. This study was supported by the Grant of Joint Research by the National Institutes of Natural Sciences (NINS).

Environmental predictors of dispersal traits across a species' geographic range.

PubMed

LaRue, Elizabeth A; Holland, Jeffrey D; Emery, Nancy C

2018-05-30

Variation in habitat quality and quantity drive selection on dispersal traits in heterogeneous environments, but the extent to which environmental conditions predict geographic variation in dispersal is rarely evaluated. We assessed dispersal trait variation across the range of Cakile edentula var. lacustris, an annual herb that occupies beaches of the Great Lakes. Cakile edentula has dimorphic fruits that each contain one dispersive and one non-dispersive seed. Previous work showed that plant height, branching density, and dispersive fruit wing-loading can determine the distance that seeds disperse locally by wind, while pericarp thickness influences the distance they disperse by water. We tested if these traits vary predictably with latitude across the species' geographic range, and if variation in dispersal characteristics can be predicted by the quality and quantity of habitat available at a site. We observed that the dispersive fruits from northern and southern populations had thinner pericarps than those from the interior of the species' range, reflecting reduced long-distance dispersal by water at both range limits. Plants at the northern range limit were shorter with less dense branching and lower wing-loading than populations elsewhere in the range, suggesting that these populations have enhanced local wind dispersal. In contrast, southern populations exhibited traits with inconsistent effects on wind dispersal: plants tended to be short, which facilitates wind dispersal in C. edentula, but also had relatively higher branching density and distal segment wing-loading that reduce wind dispersal. Geographic variation in maternal plant height and branching density was partially explained by variation in habitat quality, which declined at the species' range limits. In addition, population differences in branching density, fruit wing-loading, and pericarp thickness were predicted by the abundance and distribution of beach habitat. Finally, a common garden analysis recovered latitudinal patterns for the dispersal traits associated with fruits, but not those associated with maternal architecture. Thus, the geographic patterns of dispersal trait variation that we observed likely reflect responses to past selection by the distribution, abundance, and quality of habitat, strong plasticity in dispersal traits, and the effects dispersal itself has in shaping local adaptation by driving gene flow among populations. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

The effect of area size and predation on the time to extinction of prairie vole populations. simulation studies via SERDYCA: a Spatially-Explicit Individual-Based Model of Rodent Dynamics

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

Kostova, T; Carlsen, T

2003-11-21

We present a spatially-explicit individual-based computational model of rodent dynamics, customized for the prairie vole species, M. Ochrogaster. The model is based on trophic relationships and represents important features such as territorial competition, mating behavior, density-dependent predation and dispersal out of the modeled spatial region. Vegetation growth and vole fecundity are dependent on climatic components. The results of simulations show that the model correctly predicts the overall temporal dynamics of the population density. Time-series analysis shows a very good match between the periods corresponding to the peak population density frequencies predicted by the model and the ones reported in themore » literature. The model is used to study the relation between persistence, landscape area and predation. We introduce the notions of average time to extinction (ATE) and persistence frequency to quantify persistence. While the ATE decreases with decrease of area, it is a bell-shaped function of the predation level: increasing for 'small' and decreasing for 'large' predation levels.« less

On N. Park's Analytical solution for steady state density- and mixing regime—dependent solute transport in a vertical soil column

NASA Astrophysics Data System (ADS)

Thiele, Michael

1998-04-01

Recently, Park [1996] presented an analytical solution for stationary one-dimensional solute transport in a variable-density fluid flow through a vertical soil column. He used the widespread Bear-Scheidegger dispersion model describing solute mixing as a sum of molecular diffusion and velocity-proportional mechanical dispersion effects. His closed-form implicit concentration and pressure distributions thus allow for a discussion of the combined impact of molecular diffusion and mechanical dispersion in a variable-density environment. Whereas Park only considered the example of vanishing molecular diffusion in detail, both phenomena are taken into account simultaneously in the present study in order to elucidate their different influences on concentration distribution characteristics. The boundary value problem dealt with herein is based on an upward inflow of high-density fluid of constant solute concentration and corresponding outflow of a lower constant concentration fluid at the upper end of the column when dispersivity does not change along the flow path. The thickness of the transition zone between the two fluids appeared to strongly depend on the prevailing share of the molecular diffusion and mechanical dispersion mechanisms. The latter can be characterized by a molecular Peclet number Pe, which here is defined as the ratio of the column outflow velocity multiplied by a characteristic pore size and the molecular diffusion coefficient. For very small values of Pe, when molecular diffusion represents the exclusive mixing process, density differences have no impact on transition zone thicknesses. A relative density-;dependent thickness increases with flow velocities (increasing Pe values) very rapidly compared to the density-independent case, and after having passed a maximum decreases asymptotically to a constant value for the large Peclet number limit when mechanical dispersion is the only mixing mechanism. Hence the special transport problem analyzed gives further evidence for the importance of simultaneously considering molecular diffusion and mechanical dispersion in gravity-affected solute transport in porous media.

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

DOE PAGES

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa; ...

2017-07-01

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

Tetragonal and collapsed-tetragonal phases of CaFe2As2 : A view from angle-resolved photoemission and dynamical mean-field theory

NASA Astrophysics Data System (ADS)

van Roekeghem, Ambroise; Richard, Pierre; Shi, Xun; Wu, Shangfei; Zeng, Lingkun; Saparov, Bayrammurad; Ohtsubo, Yoshiyuki; Qian, Tian; Sefat, Athena S.; Biermann, Silke; Ding, Hong

2016-06-01

We present a study of the tetragonal to collapsed-tetragonal transition of CaFe2As2 using angle-resolved photoemission spectroscopy and dynamical mean field theory-based electronic structure calculations. We observe that the collapsed-tetragonal phase exhibits reduced correlations and a higher coherence temperature due to the stronger Fe-As hybridization. Furthermore, a comparison of measured photoemission spectra and theoretical spectral functions shows that momentum-dependent corrections to the density functional band structure are essential for the description of low-energy quasiparticle dispersions. We introduce those using the recently proposed combined "screened exchange + dynamical mean field theory" scheme.

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

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

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

Electromagnetic energy momentum in dispersive media

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

Philbin, T. G.

2011-01-15

The standard derivations of electromagnetic energy and momentum in media take Maxwell's equations as the starting point. It is well known that for dispersive media this approach does not directly yield exact expressions for the energy and momentum densities. Although Maxwell's equations fully describe electromagnetic fields, the general approach to conserved quantities in field theory is not based on the field equations, but rather on the action. Here an action principle for macroscopic electromagnetism in dispersive, lossless media is used to derive the exact conserved energy-momentum tensor. The time-averaged energy density reduces to Brillouin's simple formula when the fields aremore » monochromatic. The time-averaged momentum density for monochromatic fields corresponds to the familiar Minkowski expression DxB, but for general fields in dispersive media the momentum density does not have the Minkowski value. The results are unaffected by the debate over momentum balance in light-matter interactions.« less

On-Sky Demonstration of a Fluid Atmospheric Dispersion Corrector

NASA Astrophysics Data System (ADS)

Zheng, J.; Saunders, W.; Lawrence, J. S.; Richards, S.

2013-02-01

The first on-sky demonstration of a fluid atmospheric dispersion corrector (FADC) is presented using the Anglo-Australian Telescope at Siding Spring Observatory. The atmospheric dispersion correction was observed with a three-colour CCD camera at the telescope’s Cassegrain focus. The FADC contains a pair of immiscible fluids in a small glass container placed very close to the telescope focal plane. A pair of fluid prisms is formed and the apex of the two prisms varies with telescope zenith angle because of gravity. Three chemicals were identified and tested for this purpose. We experimentally measured the FADC dispersion properties versus zenith angle and it is shown that its dispersion follows the tan(Z) law. We have been able to observe 6 stars at different zenith angles and show that the FADC can correct atmospheric dispersion up to 1‧‧ at a zenith angle of 52° across the visible spectral range of 400-700 nm. It is demonstrated that an FADC can function as a passive atmospheric dispersion corrector without any moving parts. Our on-sky measurement results show excellent agreement with the optical ray-tracing model.

Effects of dispersal, shrubs, and density-dependent morality on seed and seedling distributions in temperate forests

Treesearch

Janneke Hille Ris Lambers; James S. Clark

2003-01-01

Processes limiting recruitment of trees may have large impacts on forest dynamics. In this paper, we determined the effects of dispersal, shrubs (Rhododendron maximum), and density-dependent mortality on seed and seedling distributions of Southern Appalachian trees. We quantified the spatial distribution of seed rain, seed bank densities, first-year...

Density dependence in demography and dispersal generates fluctuating invasion speeds

PubMed Central

Li, Bingtuan; Miller, Tom E. X.

2017-01-01

Density dependence plays an important role in population regulation and is known to generate temporal fluctuations in population density. However, the ways in which density dependence affects spatial population processes, such as species invasions, are less understood. Although classical ecological theory suggests that invasions should advance at a constant speed, empirical work is illuminating the highly variable nature of biological invasions, which often exhibit nonconstant spreading speeds, even in simple, controlled settings. Here, we explore endogenous density dependence as a mechanism for inducing variability in biological invasions with a set of population models that incorporate density dependence in demographic and dispersal parameters. We show that density dependence in demography at low population densities—i.e., an Allee effect—combined with spatiotemporal variability in population density behind the invasion front can produce fluctuations in spreading speed. The density fluctuations behind the front can arise from either overcompensatory population growth or density-dependent dispersal, both of which are common in nature. Our results show that simple rules can generate complex spread dynamics and highlight a source of variability in biological invasions that may aid in ecological forecasting. PMID:28442569

Pollen flow of wheat under natural conditions in the Huanghuai River Wheat Region, China

PubMed Central

Sun, Ai-Qing; Zhang, Chun-Qing; Wu, Cheng-Lai; Gao, Qing-Rong

2015-01-01

abstract The transgenic pollen spread is the main pathway of transgenic plant gene flow. The maximum distance of pollen dispersal (horizontal), the spatial dynamics of pollen movement (vertical), and the patterns of pollen dispersal are important considerations in biosafety assessments of genetically modified crops. To evaluate wheat (Triticum aestivum) pollen dispersal, we measured the pollen suspension velocity and analyzed pollen dispersal patterns under natural conditions in the Huanghuai River wheat-growing region in 2009. The pollen suspension velocity was 0.3–0.4 m/s. The highest pollen densities were detected in the north, northwest, and south of the pollen source. Pollen was dispersed over distances greater than 245 m in the northwest and northeast directions. At the pollen source center, pollen density decreased with increasing vertical height. In the north of the pollen source, the pollen density from 65 m to 225 m showed a wave-mode decrease with increasing height. The horizontal transport of pollen over longer distances fitted polynomial equations. In the north, the pollen density was highest at 45 m from the pollen source, and decreased with increasing distance. In the northwest, the pollen density showed a double-peak trend. In the northeast, pollen density was highest from 45 m to 125 m from the source. Wind speeds greater than the pollen suspension velocity and the duration of continuous gusts were the main factors affecting pollen dispersal. This information will be useful for determining the spatial isolation distances for hybrid seed production and for the commercial production of transgenic wheat. PMID:25658025

Experimental evidence that density dependence strongly influences plant invasions through fragmented landscapes.

PubMed

Williams, Jennifer L; Levine, Jonathan M

2018-04-01

Populations of range expanding species encounter patches of both favorable and unfavorable habitat as they spread across landscapes. Theory shows that increasing patchiness slows the spread of populations modeled with continuously varying population density when dispersal is not influence by the environment or individual behavior. However, as is found in uniformly favorable landscapes, spread remains driven by fecundity and dispersal from low density individuals at the invasion front. In contrast, when modeled populations are composed of discrete individuals, patchiness causes populations to build up to high density before dispersing past unsuitable habitat, introducing an important influence of density dependence on spread velocity. To test the hypothesized interaction between habitat patchiness and density dependence, we simultaneously manipulated these factors in a greenhouse system of annual plants spreading through replicated experimental landscapes. We found that increasing the size of gaps and amplifying the strength of density dependence both slowed spread velocity, but contrary to predictions, the effect of amplified density dependence was similar across all landscape types. Our results demonstrate that the discrete nature of individuals in spreading populations has a strong influence on how both landscape patchiness and density dependence influence spread through demographic and dispersal stochasticity. Both finiteness and landscape structure should be critical components to theoretical predictions of future spread for range expanding native species or invasive species colonizing new habitat. © 2018 by the Ecological Society of America.

An ill-posed parabolic evolution system for dispersive deoxygenation-reaeration in water

NASA Astrophysics Data System (ADS)

Azaïez, M.; Ben Belgacem, F.; Hecht, F.; Le Bot, C.

2014-01-01

We consider an inverse problem that arises in the management of water resources and pertains to the analysis of surface water pollution by organic matter. Most physically relevant models used by engineers derive from various additions and corrections to enhance the earlier deoxygenation-reaeration model proposed by Streeter and Phelps in 1925, the unknowns being the biochemical oxygen demand (BOD) and the dissolved oxygen (DO) concentrations. The one we deal with includes Taylor’s dispersion to account for the heterogeneity of the contamination in all space directions. The system we obtain is then composed of two reaction-dispersion equations. The particularity is that both Neumann and Dirichlet boundary conditions are available on the DO tracer while the BOD density is free of any conditions. In fact, for real-life concerns, measurements on the DO are easy to obtain and to save. On the contrary, collecting data on the BOD is a sensitive task and turns out to be a lengthy process. The global model pursues the reconstruction of the BOD density, and especially of its flux along the boundary. Not only is this problem plainly worth studying for its own interest but it could also be a mandatory step in other applications such as the identification of the location of pollution sources. The non-standard boundary conditions generate two difficulties in mathematical and computational grounds. They set up a severe coupling between both equations and they are the cause of the ill-posed data reconstruction problem. Existence and stability fail. Identifiability is therefore the only positive result one can search for; it is the central purpose of the paper. Finally, we have performed some computational experiments to assess the capability of the mixed finite element in missing data recovery.

75 FR 9218 - Notice of Availability Record of Decision for the Update to the Master Plan for the Consolidation...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-01

..., Maryland. The ROD identifies that Alternative 2: Dispersed Density Action Alternative, as defined in the...: Implement Alternative 2: Dispersed Density Action Alternative. This alternative includes the following: (1...

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

PubMed Central

Sure, Rebecca; Brandenburg, Jan Gerit

2015-01-01

Abstract In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods. PMID:27308221

Quasiparticle band gap in the topological insulator Bi2Te3

NASA Astrophysics Data System (ADS)

Nechaev, I. A.; Chulkov, E. V.

2013-10-01

We present a theoretical study of dispersion of states that form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varied within the error range of the available experimental data and approximation chosen for the exchange-correlation functional on the bulk band gap and k-space location of valence- and conduction-band extrema. For each set of the positions with different exchange-correlation functionals, we show how many-body corrections calculated within a one-shot GW approach affect the mentioned characteristics of electronic structure of Bi2Te3. We thus also illustrate to what degree the one-shot GW results are sensitive to the reference one-particle band structure in the case of bismuth telluride. We found that for this topological insulator the GW corrections enlarge the fundamental band gap and for certain atomic positions and reference band structure bring its value in close agreement with experiment.

The effect of finite Larmor radius corrections on Jeans instability of quantum plasma

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

Sharma, Prerana; Chhajlani, R. K.

2013-09-15

The influence of finite Larmor radius (FLR) effects on the Jeans instability of infinitely conducting homogeneous quantum plasma is investigated. The quantum magnetohydrodynamic (QMHD) model is used to formulate the problem. The contribution of FLR is incorporated to the QMHD set of equations in the present analysis. The general dispersion relation is obtained analytically using the normal mode analysis technique which is modified due to the contribution of FLR corrections. From general dispersion relation, the condition of instability is obtained and it is found that Jeans condition is modified due to quantum effect. The general dispersion relation is reduced formore » both transverse and longitudinal mode of propagations. The condition of gravitational instability is modified due to the presence of both FLR and quantum corrections in the transverse mode of propagation. In longitudinal case, it is found to be unaffected by the FLR effects but modified due to the quantum corrections. The growth rate of Jeans instability is discussed numerically for various values of quantum and FLR corrections of the medium. It is found that the quantum parameter and FLR effects have stabilizing influence on the growth rate of instability of the system.« less

Nucleobases-decorated boron nitride nanoribbons for electrochemical biosensing: a dispersion-corrected DFT study.

PubMed

Dabhi, Shweta D; Roondhe, Basant; Jha, Prafulla K

2018-03-28

Understanding the interactions between biomolecules and boron nitride nanostructures is key for their use in nanobiotechnology and medical engineering. In this study, we investigated the adsorption of nucleobases adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) over armchair and zigzag boron nitride nanoribbons (BNNR) using density functional theory to define the applicability of BNNR for the sensing of nucleobases and DNA sequencing. To appropriately account for dispersion, the van der Waals forces (DFT-D2)-type method developed by Grimme was also included in the calculations. The calculated adsorption energy suggests the following order of adsorption for A-BNNR and Z-BNNR with the nucleobases: G > T > A > U > C and G > C > A > T > U, respectively. The origin of the binding of the different nucleobases with BNNR was analysed and π-π stacking was found to be responsible. In addition, the electronic properties, density of states and work function significantly vary after adsorption. These analyses indicate different binding natures for different nucleobases and BNNRs. Thus, this study demonstrates that BNNR can be applied as biosensors for the detection of nucleobases, which are constituents of DNA and RNA. Furthermore, analysis of electronic properties and adsorption energies will play a key role in targeted drug delivery, enzyme activities and genome sequencing. Our results indicate that BNNRs have better adsorption capacity than graphene and boron nitride nanotubes.

Why is MP2-Water "Cooler" and "Denser" than DFT-Water?

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

Willow, Soohaeng Y.; Zeng, Xiao Cheng; Xantheas, Sotiris S.

To maintain water in the liquid phase at the correct (1 g/cm3) density during first-principles simulations, density-functional theory (DFT) with a dispersionless generalized-gradient-approximation (GGA) functional requires a much higher temperature and pressure than the ambient conditions. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water performed by Del Ben et al. [J. Chem. Phys. Lett. 4, 3753 (2013); J. Chem. Phys. 143, 054506 (2015)] and by us [Willow et al., Sci. Rep. 5, 14358 (2015)] required a lower temperature and a negative pressure than DFT to keep water liquid. Here, we present a unifying explanation of these trendsmore » derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the calculated temperature and pressure of the liquid phase are strongly correlated with the polarizability of water and the dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for water to be liquid. In MP2 and DFT/GGA, the dispersion interaction is stronger and weaker (or lacking), respectively. This explains why liquid water contracts uniformly and becomes too dense in MP2, whereas the opposite is the case for dispersionless DFT/GGA.« less

Investigation of Saltwater Intrusion and Recirculation of Seawater for Henry Constant Dispersion and Velocity-Dependent Dispersion Problems and Field-Scale Problem

NASA Astrophysics Data System (ADS)

Motz, L. H.; Kalakan, C.

2013-12-01

Three problems regarding saltwater intrusion, namely the Henry constant dispersion and velocity-dependent dispersion problems and a larger, field-scale velocity-dependent dispersion problem, have been investigated to determine quantitatively how saltwater intrusion and the recirculation of seawater at a coastal boundary are related to the freshwater inflow and the density-driven buoyancy flux. Based on dimensional analysis, saltwater intrusion and the recirculation of seawater are dependent functions of the independent ratio of freshwater advective flux relative to the density-driven vertical buoyancy flux, defined as az (or a for an isotropic aquifer), and the aspect ratio of horizontal and vertical dimensions of the cross-section. For the Henry constant dispersion problem, in which the aquifer is isotropic, saltwater intrusion and recirculation are related to an additional independent dimensionless parameter that is the ratio of the constant dispersion coefficient treated as a scalar quantity, the porosity, and the freshwater advective flux, defined as b. For the Henry velocity-dependent dispersion problem, the ratio b is zero, and saltwater intrusion and recirculation are related to an additional independent dimensionless parameter that is the ratio of the vertical and horizontal dispersivities, or rα = αz/αx. For an anisotropic aquifer, saltwater intrusion and recirculation are also dependent on the ratio of vertical and horizontal hydraulic conductivities, or rK = Kz/Kx. For the field-scale velocity-dependent dispersion problem, saltwater intrusion and recirculation are dependent on the same independent ratios as the Henry velocity-dependent dispersion problem. In the two-dimensional cross-section for all three problems, freshwater inflow occurs at an upgradient boundary, and recirculated seawater outflow occurs at a downgradient coastal boundary. The upgradient boundary is a specified-flux boundary with zero freshwater concentration, and the downgradient boundary is a specified-head boundary with a specified concentration equal to seawater. Equivalent freshwater heads are specified at the downstream boundary to account for density differences between freshwater and saltwater at the downstream boundary. The three problems were solved using the numerical groundwater flow and transport code SEAWAT for two conditions, i.e., first for the uncoupled condition in which the fluid density is constant and thus the flow and transport equations are uncoupled in a constant-density flowfield, and then for the coupled condition in which the fluid density is a function of the total dissolved solids concentration and thus the flow and transport equations are coupled in a variable-density flowfield. A wide range of results for the landward extent of saltwater intrusion and the amount of recirculation of seawater at the coastal boundary was obtained by varying the independent dimensionless ratio az (or a in problem one) in all three problems. The dimensionless dispersion ratio b was also varied in problem one, and the dispersivity ratio rα and the hydraulic conductivity ratio rK were also varied in problems two and three.

Determination of fluid extraction and osmotic conductance sigma K in the lung with hypertonic NaCl infusion. I. Theory.

PubMed

Hunter, M; Lee, J

1992-11-01

A dispersion and extraction model of the lung is developed to assess how the infusion of hypertonic saline into the pulmonary artery changes the gravimetric density of pulmonary venous blood. The dispersion analysis is built on the indicator dilution curve measured for the pulmonary circulation. The extraction model consists of microvascular and interstitial compartments separated by a permeable pulmonary endothelium. Because the density of fluid extracted by the hypertonic disturbance is lower than the blood density, the extraction leads to a decrease in blood density. Two cases of fluid extraction are analyzed, a hypertonic infusion to elevate the osmotic pressure in the pulmonary arterial blood in the form of a step function and an infusion performed over a period of 1 sec. Both cases show that the dispersion significantly attenuates the changes in osmotic pressure and density as they are transported by the blood along the pulmonary vasculature. Because the model has taken into account the effect of dispersion and pulmonary blood flow, the equations developed here provide the basis to calculate from the density change in pulmonary venous blood the characteristics of osmotic extraction intrinsic to the lung.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

Spin dynamics of possible density wave states in the pseudogap phase of high-temperature superconductors

NASA Astrophysics Data System (ADS)

Hsu, Chen-Hsuan; Wang, Zhiqiang; Chakravarty, Sudip

2012-12-01

In a recent inelastic neutron scattering experiment in the pseudogap state of the high-temperature superconductor YBa2Cu3O6.6, an unusual “vertical” dispersion of the spin excitations with a large in-plane anisotropy was observed. In this paper, we discuss in detail the spin susceptibility of the singlet d-density wave, the triplet d-density wave as well as the more common spin density wave orders with hopping anisotropies. From numerical calculations within the framework of random phase approximation, we find nearly vertical dispersion relations for spin excitations with anisotropic incommensurability at low energy ω≤90meV, which are reminiscent of the experiments. At very high energy ω≥165meV, we also find energy-dependent incommensurability. Although there are some important differences between the three cases, unpolarized neutron measurements cannot discriminate between these alternate possibilities; the vertical dispersion, however, is a distinct feature of all three density wave states in contrast to the superconducting state, which shows an hour-glass shape dispersion.

On corrected formula for irradiated graphene quantum conductivity

NASA Astrophysics Data System (ADS)

Firsova, N. E.

2017-09-01

Graphene membrane irradiated by weak activating periodic electric field in terahertz range is considered. The corrected formula for the graphene quantum conductivity is found. The obtained formula gives complex conjugate results when radiation polarization direction is clockwise or it is opposite clockwise. The found formula allows us to see that the graphene membrane is an oscillating contour. Its eigen frequency coincides with a singularity point of the conductivity and depends on the electrons concentration. So the graphene membrane could be used as an antenna or a transistor and its eigen frequency could be tuned by doping in a large terahertz-infrared frequency range. The obtained formula allows us also to calculate the graphene membrane quantum inductivity and capacitance. The found dependence on electrons concentration is consistent with experiments. The method of the proof is based on study of the time-dependent density matrix. The exact solution of von Neumann equation for density matrix is found for our case in linear approximation on the external field. On this basis the induced current is studied and then the formula for quantum conductivity as a function of external field frequency and temperature is obtained. The method of the proof suggested in this paper could be used to study other problems. The found formula for quantum conductivity can be used to correct the SPPs Dispersion Relation and for the description of radiation process. It would be useful to take the obtained results into account when constructing devices containing graphene membrane nanoantenna. Such project could make it possible to create wireless communications among nanosystems. This would be promising research area of energy harvesting applications.

What can we learn about dispersion from the conformer surface of n-pentane?

PubMed

Martin, Jan M L

2013-04-11

In earlier work [Gruzman, D. ; Karton, A.; Martin, J. M. L. J. Phys. Chem. A 2009, 113, 11974], we showed that conformer energies in alkanes (and other systems) are highly dispersion-driven and that uncorrected DFT functionals fail badly at reproducing them, while simple empirical dispersion corrections tend to overcorrect. To gain greater insight into the nature of the phenomenon, we have mapped the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit. The data obtained have been decomposed by order of perturbation theory, excitation level, and same-spin vs opposite-spin character. A large number of approximate electronic structure methods have been considered, as well as several empirical dispersion corrections. Our chief conclusions are as follows: (a) the effect of dispersion is dominated by same-spin correlation (or triplet-pair correlation, from a different perspective); (b) singlet-pair correlation is important for the surface, but qualitatively very dissimilar to the dispersion component; (c) single and double excitations beyond third order are essentially unimportant for this surface; (d) connected triple excitations do play a role but are statistically very similar to the MP2 singlet-pair correlation; (e) the form of the damping function is crucial for good performance of empirical dispersion corrections; (f) at least in the lower-energy regions, SCS-MP2 and especially MP2.5 perform very well; (g) novel spin-component scaled double hybrid functionals such as DSD-PBEP86-D2 acquit themselves very well for this problem.

Adsorption and diffusion of fructose in zeolite HZSM-5: selection of models and methods for computational studies.

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

Cheng, L.; Curtiss, L. A.; Assary, R. S.

The adsorption and protonation of fructose in HZSM-5 have been studied for the assessment of models for accurate reaction energy calculations and the evaluation of molecular diffusivity. The adsorption and protonation were calculated using 2T, 5T, and 46T clusters as well as a periodic model. The results indicate that the reaction thermodynamics cannot be predicted correctly using small cluster models, such as 2T or 5T, because these small cluster models fail to represent the electrostatic effect of a zeolite cage, which provides additional stabilization to the ion pair formed upon the protonation of fructose. Structural parameters optimized using the 46Tmore » cluster model agree well with those of the full periodic model; however, the calculated reaction energies are in significant error due to the poor account of dispersion effects by density functional theory. The dispersion effects contribute -30.5 kcal/mol to the binding energy of fructose in the zeolite pore based on periodic model calculations that include dispersion interactions. The protonation of the fructose ternary carbon hydroxyl group was calculated to be exothermic by 5.5 kcal/mol with a reaction barrier of 2.9 kcal/mol using the periodic model with dispersion effects. Our results suggest that the internal diffusion of fructose in HZSM-5 is very likely to be energetically limited and only occurs at high temperature due to the large size of the molecule.« less

Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies

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

Cheng, Lei; Curtiss, Larry A.; Assary, Rajeev S.

The adsorption and protonation of fructose inHZSM-5 have been studied for the assessment of models for accurate reaction energy calculations and the evaluation of molecular diffusivity. The adsorption and protonation were calculated using 2T, 5T, and 46T clusters as well as a periodic model. The results indicate that the reaction thermodynamics cannot be predicted correctly using small cluster models, such as 2T or 5T, because these small cluster models fail to represent the electrostatic effect of a zeolite cage, which provides additional stabilization to the ion pair formed upon the protonation of fructose. Structural parameters optimized using the 46T clustermore » model agree well with those of the full periodic model; however, the calculated reaction energies are in significant error due to the poor account of dispersion effects by density functional theory. The dispersion effects contribute -30.5 kcal/mol to the binding energy of fructose in the zeolite pore based on periodic model calculations that include dispersion interactions. The protonation of the fructose ternary carbon hydroxyl group was calculated to be exothermic by 5.5 kcal/mol with a reaction barrier of 2.9 kcal/mol using the periodic model with dispersion effects. Our results suggest that the internal diffusion of fructose in HZSM-5 is very likely to be energetically limited and only occurs at high temperature due to the large size of the molecule.« less

The Dispersion of Fast Radio Bursts from a Structured Intergalactic Medium at Redshifts z < 1.5

NASA Astrophysics Data System (ADS)

Shull, J. Michael; Danforth, Charles W.

2018-01-01

We analyze the sources of free electrons that produce the large dispersion measures, {DM}≈ 300{--}1600 (in units of cm‑3 pc), observed toward fast radio bursts (FRBs). Individual galaxies typically produce {DM}∼ 25{--}60 {{cm}}-3 {pc} from ionized gas in their disk, disk-halo interface, and circumgalactic medium. Toward an FRB source at redshift z, a homogeneous intergalactic medium (IGM) containing a fraction {f}{IGM} of cosmological baryons will produce {DM}=(935 {{cm}}-3 {pc}){f}{IGM} {h}70-1I(z), where I{(z)=(2/3{{{Ω }}}m)[\\{{{{Ω }}}m(1+z)}3+{{{Ω }}}{{Λ }}\\}{}1/2-1]. A structured IGM of photoionized Lyα absorbers in the cosmic web produces similar dispersion, modeled from the observed distribution, {f}b(N,z), of H I (Lyα-forest) absorbers in column density and redshift with ionization corrections and scaling relations from cosmological simulations. An analytic formula for DM(z) applied to observed FRB dispersions suggests that {z}{FRB}≈ 0.2{--}1.5 for an IGM containing a significant baryon fraction, {f}{IGM}=0.6+/- 0.1. Future surveys of the statistical distribution, DM(z), of FRBs identified with specific galaxies and redshifts can be used to calibrate the IGM baryon fraction and distribution of Lyα absorbers. Fluctuations in DM at the level ±10 cm‑3 pc will arise from filaments and voids in the cosmic web.

The Effects of Local Anaesthetics on QT Parameters during Thoracic Epidural Anaesthesia Combined with General Anaesthesia: Ropivacaine versus Bupivacaine

PubMed Central

Güven, Özlem; Sazak, Hilal; Alagöz, Ali; Şavkılıoğlu, Eser; Demirbaş, Çilsem Sevgen; Yıldız, Ali; Karabulut, Erdem

2013-01-01

Background: Many studies focusing on the effects of local anaesthetics on QT intervals have been performed, but the articles evaluating the relationship between thoracic epidural anaesthesia combined with general anaesthesia and QT parameters are very limited. Aims: We aimed to compare the effects of bupivacaine and ropivacaine on QT interval, corrected QT, dispersion of QT, and corrected dispersion of QT in patients undergoing lung resection under thoracic epidural anaesthesia combined with general anaesthesia. Study Design: Prospective clinical study. Methods: Thirty ASA physical status 1–3 patients requiring thoracic epidural anaesthesia combined with general anaesthesia for thoracic surgery. Patients were randomly assigned to two groups, which were allocated to receive either bupivacaine (Group B) or ropivacaine (Group R) during thoracic epidural anaesthesia. Following haemodynamic monitoring, a thoracic epidural catheter was inserted. Local anaesthetic at an average dose of 1.5 mL/ segment was given through an epidural catheter. The same general anaesthesia protocol was administered in both groups. Records and measurements were performed on 10 phases that were between the thoracic epidural catheter insertion to the 5th min of endobronchial intubation. In all phases, systolic arterial pressure, diastolic arterial pressure, mean arterial pressure, heart rate, peripheral O2 saturation, and electrocardiogram monitoring were performed in patients. All QT parameters were recorded by 12-lead electrocardiogram and analysed manually by a cardiologist. Results: QT intervals were similar between two groups. In Group R, corrected QT values at the 20th min of local anaesthetic injection and the 5th min of endobronchial intubation were shorter than those in Group B (p<0.05). The basal dispersion of QT and dispersion of QT values at the 1st min of propofol injection were shorter than those in Group R (p<0.05). The corrected dispersion of QT value at the 1st min of propofol injection was shorter in Group R (p<0.05). In Group R, the decrease in mean arterial pressure at the 1st min of fentanyl injection was significant compared with Group B (p<0.05). There was no significant difference between the groups with respect to heart rate and complications. Conclusion: The corrected QT, dispersion of QT, and corrected dispersion of QT intervals were slightly longer in the patients receiving bupivacaine compared with those receiving ropivacaine in various phases of the present study. PMID:25207150

Symmetry Breaking in Photonic Crystals: On-Demand Dispersion from Flatband to Dirac Cones

NASA Astrophysics Data System (ADS)

Nguyen, H. S.; Dubois, F.; Deschamps, T.; Cueff, S.; Pardon, A.; Leclercq, J.-L.; Seassal, C.; Letartre, X.; Viktorovitch, P.

2018-02-01

We demonstrate that symmetry breaking opens a new degree of freedom to tailor energy-momentum dispersion in photonic crystals. Using a general theoretical framework in two illustrative practical structures, we show that breaking symmetry enables an on-demand tuning of the local density of states of the same photonic band from zero (Dirac cone dispersion) to infinity (flatband dispersion), as well as any constant density over an adjustable spectral range. As a proof of concept, we demonstrate experimentally the transformation of the very same photonic band from a conventional quadratic shape to a Dirac dispersion, a flatband dispersion, and a multivalley one. This transition is achieved by finely tuning the vertical symmetry breaking of the photonic structures. Our results provide an unprecedented degree of freedom for optical dispersion engineering in planar integrated photonic devices.

Symmetry Breaking in Photonic Crystals: On-Demand Dispersion from Flatband to Dirac Cones.

PubMed

Nguyen, H S; Dubois, F; Deschamps, T; Cueff, S; Pardon, A; Leclercq, J-L; Seassal, C; Letartre, X; Viktorovitch, P

2018-02-09

We demonstrate that symmetry breaking opens a new degree of freedom to tailor energy-momentum dispersion in photonic crystals. Using a general theoretical framework in two illustrative practical structures, we show that breaking symmetry enables an on-demand tuning of the local density of states of the same photonic band from zero (Dirac cone dispersion) to infinity (flatband dispersion), as well as any constant density over an adjustable spectral range. As a proof of concept, we demonstrate experimentally the transformation of the very same photonic band from a conventional quadratic shape to a Dirac dispersion, a flatband dispersion, and a multivalley one. This transition is achieved by finely tuning the vertical symmetry breaking of the photonic structures. Our results provide an unprecedented degree of freedom for optical dispersion engineering in planar integrated photonic devices.

Improving IUE High Dispersion Extraction

NASA Technical Reports Server (NTRS)

Lawton, Patricia J.; VanSteenberg, M. E.; Massa, D.

2007-01-01

We present a different method to extract high dispersion International Ultraviolet Explorer (IUE) spectra from the New Spectral Image Processing System (NEWSIPS) geometrically and photometrically corrected (SI HI) images of the echellogram. The new algorithm corrects many of the deficiencies that exist in the NEWSIPS high dispersion (SIHI) spectra . Specifically, it does a much better job of accounting for the overlap of the higher echelle orders, it eliminates a significant time dependency in the extracted spectra (which can be traced to the background model used in the NEWSIPS extractions), and it can extract spectra from echellogram images that are more highly distorted than the NEWSIPS extraction routines can handle. Together, these improvements yield a set of IUE high dispersion spectra whose scientific integrity is sign ificantly better than the NEWSIPS products. This work has been supported by NASA ADP grants.

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density of air, and the density of the calibration weight used to calibrate the balance. The buoyancy...

A co-crystal between benzene and ethane: a potential evaporite material for Saturn’s moon Titan

PubMed Central

Maynard-Casely, Helen E.; Hodyss, Robert; Cable, Morgan L.; Vu, Tuan Hoang; Rahm, Martin

2016-01-01

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C—H⋯π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group with a = 15.977 (1) Å and c = 5.581 (1) Å at 90 K, with a density of 1.067 g cm−3. The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn’s moon Titan’s lakes, an evaporite material. PMID:27158505

Charge Transport Properties of Durene Crystals from First-Principles.

PubMed

Motta, Carlo; Sanvito, Stefano

2014-10-14

We establish a rigorous computational scheme for constructing an effective Hamiltonian to be used for the determination of the charge carrier mobility of pure organic crystals at finite temperature, which accounts for van der Waals interactions, and it includes vibrational contributions from the entire phonon spectrum of the crystal. Such an approach is based on the ab initio framework provided by density functional theory and the construction of a tight-binding effective model via Wannier transformation. The final Hamiltonian includes coupling of the electrons to the crystals phonons, which are also calculated from density functional theory. We apply this methodology to the case of durene, a small π-conjugated molecule, which forms a high-mobility herringbone-stacked crystal. We show that accounting correctly for dispersive forces is fundamental for obtaining a high-quality phonon spectrum, in agreement with experiments. Then, the mobility as a function of temperature is calculated along different crystallographic directions and the phonons most responsible for the scattering are identified.

Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

NASA Astrophysics Data System (ADS)

Machida, Masahiko; Kato, Koichiro; Shiga, Motoyuki

2018-03-01

The isotopologs of liquid water, H2O, D2O, and T2O, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of H2O and D2O and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.

Investigating tautomeric polymorphism in crystalline anthranilic acid using terahertz spectroscopy and solid-state density functional theory.

PubMed

Delaney, Sean P; Witko, Ewelina M; Smith, Tiffany M; Korter, Timothy M

2012-08-02

Terahertz spectroscopy is sensitive to the interactions between molecules in the solid-state and recently has emerged as a new analytical tool for investigating polymorphism. Here, this technique is applied for the first time to the phenomenon of tautomeric polymorphism where the crystal structures of anthranilic acid (2-aminobenzoic acid) have been investigated. Three polymorphs of anthranilic acid (denoted Forms I, II and III) were studied using terahertz spectroscopy and the vibrational modes and relative polymorph stabilities analyzed using solid-state density functional theory calculations augmented with London dispersion force corrections. Form I consists of both neutral and zwitterionic molecules and was found to be the most stable polymorph as compared to Forms II and III (both containing only neutral molecules). The simulations suggest that a balance between steric interactions and electrostatic forces is responsible for the favoring of the mixed neutral/zwitterion solid over the all neutral or all zwitterion crystalline arrangements.

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

PubMed

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Exact time-dependent nonlinear dispersive wave solutions in compressible magnetized plasmas exhibiting collapse.

PubMed

Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans

2011-04-08

Compressional waves in a magnetized plasma of arbitrary resistivity are treated with the lagrangian fluid approach. An exact nonlinear solution with a nontrivial space and time dependence is obtained with boundary conditions as in Harris' current sheet. The solution shows competition among hydrodynamic convection, magnetic field diffusion, and dispersion. This results in a collapse of density and the magnetic field in the absence of dispersion. The dispersion effects arrest the collapse of density but not of the magnetic field. A possible application is in the early stage of magnetic star formation.

Development of CO2 laser dispersion interferometer with photoelastic modulator

NASA Astrophysics Data System (ADS)

Akiyama, T.; Kawahata, K.; Okajima, S.; Nakayama, K.

2010-10-01

A dispersion interferometer is one of the promising methods of the electron density measurement on large and high density fusion devices. This paper describes development of a CO2 laser dispersion interferometer with a photoelastic modulator for phase modulation. In order to make the dispersion interferometer free from variations of the detected intensity, a new phase extraction method is introduced: The phase shift is evaluated from a ratio of amplitudes of the fundamental and the second harmonics of the phase modulation frequency in the detected interference signal. The proof-of-principle experiments demonstrate the feasibility of this method.

Development of CO2 laser dispersion interferometer with photoelastic modulator.

PubMed

Akiyama, T; Kawahata, K; Okajima, S; Nakayama, K

2010-10-01

A dispersion interferometer is one of the promising methods of the electron density measurement on large and high density fusion devices. This paper describes development of a CO(2) laser dispersion interferometer with a photoelastic modulator for phase modulation. In order to make the dispersion interferometer free from variations of the detected intensity, a new phase extraction method is introduced: The phase shift is evaluated from a ratio of amplitudes of the fundamental and the second harmonics of the phase modulation frequency in the detected interference signal. The proof-of-principle experiments demonstrate the feasibility of this method.

Correcting Velocity Dispersions of Dwarf Spheroidal Galaxies for Binary Orbital Motion

NASA Astrophysics Data System (ADS)

Minor, Quinn E.; Martinez, Greg; Bullock, James; Kaplinghat, Manoj; Trainor, Ryan

2010-10-01

We show that the measured velocity dispersions of dwarf spheroidal galaxies from about 4 to 10 km s-1 are unlikely to be inflated by more than 30% due to the orbital motion of binary stars and demonstrate that the intrinsic velocity dispersions can be determined to within a few percent accuracy using two-epoch observations with 1-2 yr as the optimal time interval. The crucial observable is the threshold fraction—the fraction of stars that show velocity changes larger than a given threshold between measurements. The threshold fraction is tightly correlated with the dispersion introduced by binaries, independent of the underlying binary fraction and distribution of orbital parameters. We outline a simple procedure to correct the velocity dispersion to within a few percent accuracy by using the threshold fraction and provide fitting functions for this method. We also develop a methodology for constraining properties of binary populations from both single- and two-epoch velocity measurements by including the binary velocity distribution in a Bayesian analysis.

Optically buffered Jones-matrix-based multifunctional optical coherence tomography with polarization mode dispersion correction

PubMed Central

Hong, Young-Joo; Makita, Shuichi; Sugiyama, Satoshi; Yasuno, Yoshiaki

2014-01-01

Polarization mode dispersion (PMD) degrades the performance of Jones-matrix-based polarization-sensitive multifunctional optical coherence tomography (JM-OCT). The problem is specially acute for optically buffered JM-OCT, because the long fiber in the optical buffering module induces a large amount of PMD. This paper aims at presenting a method to correct the effect of PMD in JM-OCT. We first mathematically model the PMD in JM-OCT and then derive a method to correct the PMD. This method is a combination of simple hardware modification and subsequent software correction. The hardware modification is introduction of two polarizers which transform the PMD into global complex modulation of Jones matrix. Subsequently, the software correction demodulates the global modulation. The method is validated with an experimentally obtained point spread function with a mirror sample, as well as by in vivo measurement of a human retina. PMID:25657888

Closure Report for Corrective Action Unit 415: Project 57 No. 1 Plutonium Dispersion (NTTR) Nevada Test and Training Range, Nevada, Revision 0 with ROTC-1

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

Cabble, Kevin J.; Boehlecke, Robert F.

This Closure Report (CR) presents information supporting the closure of Corrective Action Unit (CAU) 415: Project 57 No. 1 Plutonium Dispersion, which is located on Range 4808A of the Nevada Test and Training Range (NTTR). This CR complies with the requirements of the Federal Facility Agreement and Consent Order (FFACO) that was agreed to by the State of Nevada; U.S. Department of Energy (DOE), Environmental Management; U.S. Department of Defense; and DOE, Legacy Management. CAU 415 comprises one corrective action site (CAS): NAFR-23-02, Pu Contaminated Soil. The purpose of this CR is to provide justification and documentation supporting the recommendationmore » that no further corrective action is needed for CAU 415 based on the implementation of the corrective action of Closure in Place.« less

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

Sahu, Sivabrata, E-mail: siva1987@iopb.res.in; Parashar, S. K. S., E-mail: sksparashar@yahoo.com; Rout, G. C., E-mail: gcr@iopb.res.in

We address here a tight-binding theoretical model calculation for AA-stacked bi-layer graphene taking into account of a biased potential between two layers to study the density of states and the band dispersion within the total Brillouin zone. We have calculated the electronic Green’s function for electron operator corresponding to A and B sub lattices by Zubarev’s Green’s function technique from which the electronic density of states and the electron band energy dispersion are calculated. The numerically computed density of states and band energy dispersions are investigated by tuning the biased potential to exhibit the band gap by varying the differentmore » physical parameters.« less

An association of magnetospheric whistler dispersion characteristics with changes in local plasma density.

NASA Technical Reports Server (NTRS)

Scarf, F. L.; Chappell, C. R.

1973-01-01

We use OGO 5 measurements made within the plasmapause on May 15, 1969, to investigate the possible association between changes in lightning whistler dispersion characteristics and local density fluctuations. It is shown that groups of whistlers with relatively constant dispersions tended to be detected in regions where the local ion concentration was significantly enhanced. It is assumed that these local density fluctuations represent characteristics of large-scale field-aligned variations. The results are then compared with ray refraction estimates appropriate for low-frequency whistler mode propagation (wave components with frequencies comparable to the local lower hybrid frequency) in a nonuniform medium.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

NASA Astrophysics Data System (ADS)

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; Poineau, Frederic

2018-01-01

The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl4 (cr) undergoes negative thermal expansion (NTE) near T ≈ 10 K, with a coefficient of thermal expansion of α = - 1.2 ppm K-1 and a Grüneisen parameter of γ = - 1.1 . The bulk modulus is predicted to vary from K0 = 8.7 to 7.0 GPa in the temperature range 0-550 K. The isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Structural, spectral and NBO analysis of 3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dione

NASA Astrophysics Data System (ADS)

Avdović, Edina H.; Milenković, Dejan; Dimitrić-Marković, Jasmina M.; Vuković, Nenad; Trifunović, Srećko R.; Marković, Zoran

2017-11-01

The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated experimentally and theoretically. FTIR, 1H and 13C NMR spectroscopic methods along with the density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6-311+G(d,p) basis set, are performed in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.

Population cycles in small rodents.

PubMed

Krebs, C J; Gaines, M S; Keller, B L; Myers, J H; Tamarin, R H

1973-01-05

We conclude that population fluctuations in Microtus in southern Indiana are produced by a syndrome of changes in birth and death rates similar to that found in other species of voles and lemmings. The mechanisms which cause the changes in birth and death rates are demolished by fencing the population so that no dispersal can occur. Dispersal thus seems critical for population regulation in Microtus. Because most dispersal occurs during the increase phase of the population cycle and there is little dispersal during the decline phase, dispersal is not directly related to population density. Hence the quality of dispersing animals must be important, and we have found one case of increased dispersal tendency by one genotype. The failure of population regulation of Microtus in enclosed areas requires an explanation by any hypothesis attempting to explain population cycles in small rodents. It might be suggested that the fence changed the predation pressure on the enclosed populations. However, the fence was only 2 feet (0.6 meter) high and did not stop the entrance of foxes, weasels, shrews, or avian predators. A striking feature was that the habitat in the enclosures quickly recovered from complete devastation by the start of the spring growing season. Obviously the habitat and food quality were sufficient to support Microtus populations of abnormally high densities, and recovery of the habitat was sufficiently quick that the introduction of new animals to these enclosed areas resulted in another population explosion. Finally, hypotheses of population regulation by social stress must account for the finding that Microtus can exist at densities several times greater than normal without "stress" taking an obvious toll. We hypothesize that the prevention of dispersal changes the quality of the populations in the enclosures in comparison to those outside the fence. Voles forced to remain in an overcrowded fenced population do not suffer high mortality rates and continue to reproduce at abnormally high densities until starvation overtakes them. The initial behavioral interactions associated with crowding do not seem sufficient to cause voles to die in situ. What happens to animals during the population decline? Our studies have not answered this question. The animals did not appear to disperse, but it is possible that the method we used to measure dispersal (movement into a vacant habitat) missed a large segment of dispersing voles which did not remain in the vacant area but kept on moving. Perhaps the dispersal during the increase phase of the population cycle is a colonization type of dispersal, and the animals taking part in it are likely to stay in a new habitat, while during the population decline dispersal is a pathological response to high density, and the animals are not attracted to settling even in a vacant habitat. The alternative to this suggestion is that animals are dying in situ during the decline because of physiological or genetically determined behavioral stress. Thus the fencing of a population prevents the change in rates of survival and reproduction, from high rates in the increase phase to low rates in the decline phase, and the fenced populations resemble "mouse plagues." A possible explanation is that the differential dispersal of animals during the phase of increase causes the quality of the voles remaining at peak densities in wild populations to be different from the quality of voles at much higher densities in enclosures. Increased sensitivity to density in Microtus could cause the decline of wild populations at densities lower than those reached by fenced populations in which selection through dispersal has been prevented. Fencing might also alter the social interactions among Microtus in other ways that are not understood. The analysis of colonizing species by MacArthur and Wilson (27) can be applied to our studies of dispersal in populations of Microtus. Groups of organisms with good dispersal and colonizing ability are called r strategists because they have high reproductive potential and are able to exploit a new environment rapidly. Dispersing voles seem to be r strategists. Young females in breeding condition were over-represented in dispersing female Microtus (17). The Tf(C)/Tf(E) females, which were more common among dispersers during the phase of population increase (Fig. 6), also have a slight reproductive advantage over the other Tf genotypes (19). Thus in Microtus populations the animals with the highest reproductive potential, the r strategists, are dispersing. The segment of the population which remains behind after the selection-via-dispersal are those individuals which are less influenced by increasing population densities. These are the individuals which maximize use of the habitat, the K strategists in MacArthur and Wilson's terminology, or voles selected for spacing behavior. Thus we can describe population cycles in Microtus in the same theoretical framework as colonizing species on islands. Our work on Microtus is consistent with the hypothesis of genetic and behavioral effects proposed by Chitty (6) (Fig. 7) in that it shows both behavioral differences in males during the phases of population fluctuation and periods of strong genetic selection. The greatest gaps in our knowledge are in the area of genetic-behavioral interactions which are most difficult to measure. We have no information on the heritability of aggressive behavior in voles. The pathways by which behavioral events are translated into physiological changes which affect reproduction and growth have been carefully analyzed by Christian and his associates (28) for rodents in laboratory situations, but the application of these findings to the complex field events described above remains to be done. Several experiments are suggested by our work. First, other populations of other rodent species should increase to abnormal densities if enclosed in a large fenced area (29). We need to find situations in which this prediction is not fulfilled. Island populations may be an important source of material for such an experiment (30). Second, if one-way exit doors were provided from a fenced area, normal population regulation through dispersal should occur. This experiment would provide another method by which dispersers could be identified. Third, if dispersal were prevented after a population reached peak densities, a normal decline phase should occur. This prediction is based on the assumption that dispersal during the increase phase is sufficient to ensure the decline phase 1 or 2 years later. All these experiments are concerned with the dispersal factor, and our work on Microtus can be summarized by the admonition: study dispersal.

NGC 1058: Gas motions in an extended, quiescent spiral disk

NASA Technical Reports Server (NTRS)

Hanson, Margaret Murray; Dickey, John M.; Helou, George

1990-01-01

Researchers investigate in detail the motion of gas in the galaxy NGC 1058 using the very large array (VLA) to map the emission in the 21-cm line. This galaxy is so nearly face-on that the contribution to the line width due to the variation of the rotational velocity across the D-array beam is small compared with the random z-motion of the gas. Researchers confirm results of earlier studies (Lewis 1987, A. and A. Suppl., 63, 515; van der Kruit and Shostak 1984, A. and A., 134, 258) of the galaxy's total neutral hydrogen (HI) and kinematics, including the fact that the rotation curve drops faster than Keplerian at the outer edge of the disk, which is interpreted as a fortuitous twist of the plane of rotation in the outer disk. However, their very high velocity resolution (2.58 km s(exp -1) after Hanning smoothing) coupled with good spatial resolution, allows researchers to measure more accurately the line width, and even to some extent its shape, throughout the disk. One of the most interesting results of this study is the remarkable constancy of the line width in the outer disk. From radius 90 to 210 seconds the Gaussian velocity dispersion (sigma sub nu) of the 21-cm line has a mean value of 5.7 km s(exp -1) (after correcting for the spectral resolution) with a dispersion of less than 0.9 km s(exp -1) (after correcting for the spectral resolution) with a dispersion of less than 0.9 km s(exp -1). Translating this directly into a kinetic temperature (Doppler temperature): T sub Dopp equals 121K (sigma sub mu exp 2/(km s(exp -1) (exp 2) gives 4000 K, with a dispersion of less than 1500 K over the outer disk. This constancy is observed even when comparing the spiral arms versus inter-arm regions, which in the radius range from 100 to 150 seconds the surface density modulates (defined as the ratio N sub peak -N sub trough/N sub peak + N sub trough) from 0.5 to 0.25 in the range 150 to 200 seconds.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

PubMed Central

Christensen, Anders S.; Elstner, Marcus; Cui, Qiang

2015-01-01

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. PMID:26328834

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Elstner, Marcus

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculatedmore » at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.« less

Measurement of clay surface areas by polyvinylpyrrolidone (PVP) sorption and its use for quantifying illite and smectite abundance

USGS Publications Warehouse

Blum, A.E.; Eberl, D.D.

2004-01-01

A new method has been developed for quantifying smectite abundance by sorbing polyvinylpyrrolidone (PVP) on smectite particles dispersed in aqueous solution. The sorption density of PVP-55K on a wide range of smectites, illites and kaolinites is ~0.99 mg/m2, which corresponds to ~0.72 g of PVP-55K per gram of montmorillonite. Polyvinylpyrrolidone sorption on smectites is independent of layer charge and solution pH. PVP sorption on SiO2, Fe2O3 and ZnO normalized to the BET surface area is similar to the sorption densities on smectites. γ-Al2O3, amorphous Al(OH)3 and gibbsite have no PVP sorption over a wide range of pH, and sorption of PVP by organics is minimal. The insensitivity of PVP sorption densities to mineral layer charge, solution pH and mineral surface charge indicates that PVP sorption is not localized at charged sites, but is controlled by more broadly distributed sorption mechanisms such as Van der Waals’ interactions and/or hydrogen bonding. Smectites have very large surface areas when dispersed as single unit-cell-thick particles (~725 m2/g) and usually dominate the total surface areas of natural samples in which smectites are present. In this case, smectite abundance is directly proportional to PVP sorption. In some cases, however, the accurate quantification of smectite abundance by PVP sorption may require minor corrections for PVP uptake by other phases, principally illite and kaolinite. Quantitative XRD can be combined with PVP uptake measurements to uniquely determine the smectite concentration in such samples.

The effect of metal density in thoracic adolescent idiopathic scoliosis.

PubMed

Rushton, Paul R P; Elmalky, Mahmoud; Tikoo, Agnivesh; Basu, Saumyajit; Cole, Ashley A; Grevitt, Michael P

2016-10-01

Determine impact of metal density on curve correction and costs in thoracic adolescent idiopathic scoliosis (AIS). Ascertain if increased metal density is required for larger or stiffer curves. Multicentre retrospective case series of patients with Lenke 1-2 AIS treated with single-stage posterior only surgery using a standardized surgical technique; constructs using >80 % screws with variable metal density. All cases had >2-year follow up. Outcomes measures included coronal and sagittal radiographic outcomes, metal density (number of instrumented pedicles vs total available), fusion length and cost. 106 cases included 94 female. 78 Lenke 1. Mean age 14 years (9-26). Mean main thoracic (MT) Cobb angle 63° corrected to 22° (66 %). No significant correlations were present between metal density and: (a) coronal curve correction rates of the MT (r = 0.13, p = 0.19); (b) lumbar curve frontal correction (r = -0.15, p = 0.12); (c) correction index in MT curve (r = -0.10, p = 0.32); and (d) correction index in lumbar curve (r = 0.11, p = 0.28). Metal density was not correlated with change in thoracic kyphosis (r = 0.22, p = 0.04) or lumbosacral lordosis (r = 0.27, p = 0.01). Longer fusions were associated with greater loss of thoracic kyphosis (r = -0.31, p = 0.003). Groups differing by preoperative curve size and stiffness had comparable corrections with similar metal density. The pedicle screw cost represented 21-29 % of overall cost of inpatient treatment depending on metal density. Metal density affects cost but not the coronal and sagittal correction of thoracic AIS. Neither larger nor stiffer curves necessitate high metal density.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

The recalibration of the IUE scientific instrument

NASA Technical Reports Server (NTRS)

Imhoff, Catherine L.; Oliversen, Nancy A.; Nichols-Bohlin, Joy; Casatella, Angelo; Lloyd, Christopher

1988-01-01

The IUE instrument was recalibrated because of long time-scale changes in the scientific instrument, a better understanding of the performance of the instrument, improved sets of calibration data, and improved analysis techniques. Calibrations completed or planned include intensity transfer functions (ITF), low-dispersion absolute calibrations, high-dispersion ripple corrections and absolute calibrations, improved geometric mapping of the ITFs to spectral images, studies to improve the signal-to-noise, enhanced absolute calibrations employing corrections for time, temperature, and aperture dependence, and photometric and geometric calibrations for the FES.

Measurement and correction of transverse chromatic offsets for multi-wavelength retinal microscopy in the living eye.

PubMed

Harmening, Wolf M; Tiruveedhula, Pavan; Roorda, Austin; Sincich, Lawrence C

2012-09-01

A special challenge arises when pursuing multi-wavelength imaging of retinal tissue in vivo, because the eye's optics must be used as the main focusing elements, and they introduce significant chromatic dispersion. Here we present an image-based method to measure and correct for the eye's transverse chromatic aberrations rapidly, non-invasively, and with high precision. We validate the technique against hyperacute psychophysical performance and the standard chromatic human eye model. In vivo correction of chromatic dispersion will enable confocal multi-wavelength images of the living retina to be aligned, and allow targeted chromatic stimulation of the photoreceptor mosaic to be performed accurately with sub-cellular resolution.

Measurement and correction of transverse chromatic offsets for multi-wavelength retinal microscopy in the living eye

PubMed Central

Harmening, Wolf M.; Tiruveedhula, Pavan; Roorda, Austin; Sincich, Lawrence C.

2012-01-01

A special challenge arises when pursuing multi-wavelength imaging of retinal tissue in vivo, because the eye’s optics must be used as the main focusing elements, and they introduce significant chromatic dispersion. Here we present an image-based method to measure and correct for the eye’s transverse chromatic aberrations rapidly, non-invasively, and with high precision. We validate the technique against hyperacute psychophysical performance and the standard chromatic human eye model. In vivo correction of chromatic dispersion will enable confocal multi-wavelength images of the living retina to be aligned, and allow targeted chromatic stimulation of the photoreceptor mosaic to be performed accurately with sub-cellular resolution. PMID:23024901

Author Correction: Fermiology and electron dynamics of trilayer nickelate La4Ni3O10.

PubMed

Li, Haoxiang; Zhou, Xiaoqing; Nummy, Thomas; Zhang, Junjie; Pardo, Victor; Pickett, Warren E; Mitchell, J F; Dessau, D S

2018-05-11

The original version of this Article contained errors in Fig. 2, Fig. 3a-c and Supplementary Fig. 2. In Fig. 2g and Supplementary Fig. 2, the band structure plot calculated from density function theory (DFT) had a missing band of mainly z 2 character that starts at about - 0.25 eV at the Y point and disperses downwards towards the Γ point. This band was inadvertently neglected when transferring the lines from the original band plot to the enhanced version for publication. Also in Fig. 2g, the points labelled M and Y were not exactly at (1/2 1/2 0) and (0 1/2 0), but rather (0.52 0.48 0) and (0 0.48 0) due to a bug in XCrysDen for low-symmetry structures that the authors failed to identify before publication. Thus, the bands presented were slightly off the true M-Y direction and additional splitting incorrectly appeared (in particular for the highly dispersive bands of x 2 -y 2 character). The correct versions of Fig. 2g (cited as Fig. 1) and Supplementary Fig. 2 (cited as Fig. 2) are:which replaces the previous incorrect version, cited here as Fig. 3 and Fig. 4:Neither of these errors in Fig. 2g or Supplementary Fig. 2 affects either the discussion or any of the interpretations of the ARPES data provided in the paper. The authors discussed the multilayer band splitting along the Γ-M direction (δ band and α band as assigned in the paper), and ARPES did not see any split band. The authors did not discuss the further splitting that arises due to back folding along the M-Y direction.In Fig. 3a-c, the errors in the M and Y points in Fig. 2g cause subtle changes to the DFT dispersions. The correct version of Fig. 3a-c is cited here as Fig 5:which replaces the previous incorrect version (Fig. 6):However, the influence on the effective mass results of Fig. 3d is negligible.These errors have now been corrected in both the PDF and HTML versions of the Article. The authors acknowledge James Rondinelli and Danilo Puggioni from Northwestern University for calling our attention to these issues.

Corrective Action Investigation Plan for Corrective Action Unit 414: Clean Slate III Plutonium Dispersion (TTR) Tonopah Test Range, Nevada, Revision 1

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

Matthews, Patrick

Corrective Action Unit (CAU) 414 is located on the Tonopah Test Range, which is approximately 130 miles northwest of Las Vegas, Nevada, and approximately 40 miles southeast of Tonopah, Nevada. The CAU 414 site consists of the release of radionuclides to the surface and shallow subsurface from the conduct of the Clean Slate III (CSIII) storage–transportation test conducted on June 9, 1963. CAU 414 includes one corrective action site (CAS), TA-23-03CS (Pu Contaminated Soil). The known releases at CAU 414 are the result of the atmospheric dispersal of contamination from the 1963 CSIII test. The CSIII test was a nonnuclearmore » detonation of a nuclear device located inside a reinforced concrete bunker covered with 8 feet of soil. This test dispersed radionuclides, primarily uranium and plutonium, on the ground surface. The presence and nature of contamination at CAU 414 will be evaluated based on information collected from a corrective action investigation (CAI). The investigation is based on the data quality objectives (DQOs) developed on June 7, 2016, by representatives of the Nevada Division of Environmental Protection; the U.S. Air Force; and the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office. The DQO process was used to identify and define the type, amount, and quality of data needed to develop and evaluate appropriate corrective action alternatives for CAU 414.« less

Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces.

PubMed

Kumar, Gaurav; Van Cleve, Timothy; Park, Jiyun; van Duin, Adri; Medlin, J Will; Janik, Michael J

2018-06-05

We investigate the structure and binding energy of alkanethiolate self-assembled monolayers (SAMs) on Pd (111), Pd (100), and Pd (110) facets at different coverages. Dispersion-corrected density functional theory calculations are used to correlate the binding energy of alkanethiolates with alkyl chain length and coverage. The equilibrium coverage of thiolate layers strongly prefers 1/3 monolayer (ML) on the Pd (111) surface. The coverage of thiolates varies with chemical potential on Pd (100) and Pd (110), increasing from 1/3 to 1/2 ML on (100) and from 1/4 to 1/2 ML on (110) as the thiol chemical potential is increased. Higher coverages are driven by attractive dispersion interactions between the extended alkyl chains, such that transitions to higher coverages occur at lower thiol chemical potentials for longer chain thiolates. Stronger adsorption to the Pd (100) surface causes the equilibrium Wulff construction of Pd particles to take on a cubic shape upon saturation with thiols. The binding of H, O, and CO adsorbates is weakened as the thiolate coverage is increased, with saturation coverages causing unfavorable binding of O and CO on Pd (100) and weakened binding on other facets. Temperature-dependent CO diffuse reflectance infrared Fourier transform spectroscopy experiments are used to corroborate the weakened binding of CO in the presence of thiolate SAMs of varying surface density. Preliminary results of multiscale modeling efforts on the Pd-thiol system using a reactive force field, ReaxFF, are also discussed.

Experimental testing of four correction algorithms for the forward scattering spectrometer probe

NASA Technical Reports Server (NTRS)

Hovenac, Edward A.; Oldenburg, John R.; Lock, James A.

1992-01-01

Three number density correction algorithms and one size distribution correction algorithm for the Forward Scattering Spectrometer Probe (FSSP) were compared with data taken by the Phase Doppler Particle Analyzer (PDPA) and an optical number density measuring instrument (NDMI). Of the three number density correction algorithms, the one that compared best to the PDPA and NDMI data was the algorithm developed by Baumgardner, Strapp, and Dye (1985). The algorithm that corrects sizing errors in the FSSP that was developed by Lock and Hovenac (1989) was shown to be within 25 percent of the Phase Doppler measurements at number densities as high as 3000/cc.

Geographic variation in density-dependent dynamics impacts the synchronizing effect of dispersal and regional stochasticity

Treesearch

Andrew M. Liebhold; Derek M. Johnson; Ottar N. Bj& #248rnstad

2006-01-01

Explanations for the ubiquitous presence of spatially synchronous population dynamics have assumed that density-dependent processes governing the dynamics of local populations are identical among disjunct populations, and low levels of dispersal or small amounts of regionalized stochasticity ("Moran effect") can act to synchronize populations. In this study...

A common framework for conservation planning: Linking individual and metapopulation models [Chapter 7

Treesearch

Barry R. Noon; Kevin S. McKelvey

1996-01-01

Many populations exhibit pronounced spatial structure: dispersed areas of high population density embedded in areas of low density, with population centers connected through dispersal. This recognition has led many conservation biologists to embrace the metapopulation concept (Levins 1970) as the appropriate paradigm for reserve design structures (reviewed in Hanski...

FODEM: Developing Digital Learning Environments in Widely Dispersed Learning Communities

ERIC Educational Resources Information Center

Suhonen, Jarkko; Sutinen, Erkki

2006-01-01

FODEM (FOrmative DEvelopment Method) is a design method for developing digital learning environments for widely dispersed learning communities. These are communities in which the geographical distribution and density of learners is low when compared to the kind of learning communities in which there is a high distribution and density of learners…

Non-perturbative theory of dispersion interactions

NASA Astrophysics Data System (ADS)

Boström, M.; Thiyam, P.; Persson, C.; Parsons, D. F.; Buhmann, S. Y.; Brevik, I.; Sernelius, Bo E.

2015-03-01

Some open questions exist with fluctuation-induced forces between extended dipoles. Conventional intuition derives from large-separation perturbative approximations to dispersion force theory. Here, we present a full non-perturbative theory. In addition, we discuss how one can take into account finite dipole size corrections. It is of fundamental value to investigate the limits of validity of the perturbative dispersion force theory.

Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations.

PubMed

Dobes, Petr; Otyepka, Michal; Strnad, Miroslav; Hobza, Pavel

2006-05-24

The interaction between roscovitine and cyclin-dependent kinase 2 (cdk2) was investigated by performing correlated ab initio quantum-chemical calculations. The whole protein was fragmented into smaller systems consisting of one or a few amino acids, and the interaction energies of these fragments with roscovitine were determined by using the MP2 method with the extended aug-cc-pVDZ basis set. For selected complexes, the complete basis set limit MP2 interaction energies, as well as the coupled-cluster corrections with inclusion of single, double and noninteractive triples contributions [CCSD(T)], were also evaluated. The energies of interaction between roscovitine and small fragments and between roscovitine and substantial sections of protein (722 atoms) were also computed by using density-functional tight-binding methods covering dispersion energy (DFTB-D) and the Cornell empirical potential. Total stabilisation energy originates predominantly from dispersion energy and methods that do not account for the dispersion energy cannot, therefore, be recommended for the study of protein-inhibitor interactions. The Cornell empirical potential describes reasonably well the interaction between roscovitine and protein; therefore, this method can be applied in future thermodynamic calculations. A limited number of amino acid residues contribute significantly to the binding of roscovitine and cdk2, whereas a rather large number of amino acids make a negligible contribution.

Performance of some DFT functionals with dispersion on modeling of the translational isomers of a solvent-switchable [2]rotaxane

NASA Astrophysics Data System (ADS)

Ivanov, Petko

2016-03-01

The balances of interactions were studied by computational methods in the translational isomers of a solvent switchable fullerene-stoppered [2]rotaxane (1) manifesting unexpected behavior, namely that due to favorable dispersion interactions the fullerene stopper becomes the second station upon change of the solvent. For comparison, another system, a pH switchable molecular shuttle (2), was also examined as an example of prevailing electrostatic interactions. Tested for 1 were five global hybrid Generalized Gradient Approximation functionals (B3LYP, B3LYP-D3, B3LYP-D3BJ, PBEh1PBE and APFD), one long-range corrected, range-separated functional with D2 empirical dispersion correction, ωB97XD, the Zhao-Truhlar's hybrid meta-GGA functional M06 with double the amount of nonlocal exchange (2X), and a pure functional, B97, with the Grimme's D3BJ dispersion (B97D3). The molecular mechanics method qualitatively correctly reproduced the behavior of the [2]rotaxanes, whereas the DFT models, except for M06-2X to some extent, failed in the case of significant dispersion interactions with participation of the fulleropyrrolidine stopper (rotaxane 1). Unexpectedly, the benzylic amide macrocycle tends to adopt preferentially 'boat'-like conformation in most of the cases. Four hydrogen bonds interconnect the axle with the wheel for the translational isomer with the macroring at the succinamide station (station II), whereas the number of hydrogen bonds vary for the isomer with the macroring at the fulleropyrrolidine stopper (station I) depending of the computational model used. The B3LYP and the PBEh1PBE results show strong preference of station II in the gas phase and in the model solvent DMSO. After including empirical dispersion correction, the translational isomer with the macroring at station I has the lower energy with B3LYP, both in the gas phase and in DMSO. The same result, but with higher preference of station I, was estimated with APFD, ωB97XD and B97D3. Only M06-2X presented qualitatively correct behavior for the relative stability of the two translational isomers, namely, slight preference of station II for the isolated molecule and higher relative energy of the same isomer with the model solvent DMSO. The electrostatic interactions in 2 have the decisive contribution both when the macroring is positioned at the dipeptide residue for the neutral form, and at the N-benzylalanine fragment after protonation, and the observed behavior of the [2]rotaxane is correctly reproduced by the methods used.

Upscaling anomalous reactive kinetics (A+B-->C) from pore scale Lagrangian velocity analysis

NASA Astrophysics Data System (ADS)

De Anna, P.; Tartakovsky, A. M.; Le Borgne, T.; Dentz, M.

2011-12-01

Natural flow fields in porous media display a complex spatio-temporal organization due to heterogeneous geological structures at different scales. This multiscale disorder implies anomalous dispersion, mixing and reaction kinetics (Berkowitz et al. RG 2006, Tartakovsky PRE 2010). Here, we focus on the upscaling of anomalous kinetics arising from pore scale, non Gaussian and correlated, velocity distributions. We consider reactive front simulations, where a component A displaces a component B that saturates initially the porous domain. The reactive component C is produced at the dispersive front located at interface between the A and B domains. The simulations are performed with the SPH method. As the mixing zone grows, the total mass of C produced increases with time. The scaling of this evolution with time is different from that which would be obtained from the homogeneous advection dispersion reaction equation. This anomalous kinetics property is related to spatial structure of the reactive mixture, and its evolution with time under the combined action of advective and diffusive processes. We discuss the different scaling regimes arising depending on the dominant process that governs mixing. In order to upscale these processes, we analyze the Lagrangian velocity properties, which are characterized by the non Gaussian distributions and long range temporal correlation. The main origin of these properties is the existence of very low velocity regions where solute particles can remain trapped for a long time. Another source of strong correlation is the channeling of flow in localized high velocity regions, which created finger-like structures in the concentration field. We show the spatial Markovian, and temporal non Markovian, nature of the Lagrangian velocity field. Therefore, an upscaled model can be defined as a correlated Continuous Time Random Walk (Le Borgne et al. PRL 2008). A key feature of this model is the definition of a transition probability density for Lagrangian velocities across a characteristic correlation distance. We quantify this transition probability density from pore scale simulations and use it in the effective stochastic model. In this framework, we investigate the ability of this effective model to represent correctly dispersion and mixing.

Effect of Seed Density on Splash Cup Seed Dispersal

NASA Astrophysics Data System (ADS)

Wigger, Patrick; Pepper, Rachel

2017-11-01

Splash cup plants are plants that utilize a small, mm-sized cup filled with seeds as a method of seed dispersal. The cup uses kinetic energy of an incident raindrop in order to project the seeds away from the plant up to 1 meter. The dispersal distance is important to ensure the offspring are not clustered too tightly to the parent plant. It has previously been found that a cup angle of 40 degrees to the horizontal is optimal for maximum dispersal of water from cups with no seeds. In this study we examine if the 40 degree cup is optimal for cups containing seeds with varying densities. We released uniform water drops above 5.0 mm 3D printed models of splash cups, using 1.0 mm plastic and glass microspheres of varying densities to simulate seeds. We observed the dispersal characteristics of each bead type by measuring the final seed locations after each splash, and by recording high speed video to determine the angle and velocity of the seeds as they exited the cup.

Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify.

PubMed

Wang, Bing; Wang, Dandan; Zhao, Shan; Huang, Xiaobin; Zhang, Jianbin; Lv, Yan; Liu, Xiaocen; Lv, Guojun; Ma, Xiaojun

2017-01-01

In this study, we used density functional theory (DFT) to predict polymer-drug interactions, and then evaluated the ability of poly (vinyl pyrrolidone) (PVP) to inhibit crystallization of amorphous solid dispersions by experimental-verification. Solid dispersions of PVP/resveratrol (Res) and PVP/griseofulvin (Gri) were adopted for evaluating the ability of PVP to inhibit crystallization. The density functional theory (DFT) with the B3LYP was used to calculate polymer-drug and drug-drug interactions. Fourier transform infrared spectroscopy (FTIR) was used to confirm hydrogen bonding interactions. Polymer-drug miscibility and drug crystallinity were characterized by the modulated differential scanning calorimetry (MDSC) and X-ray powder diffraction (XRD). The release profiles were studied to investigate the dissolution advantage. DFT results indicated that E PVP-Res >E Res-Res (E: represents hydrogen bonding energy). A strong interaction was formed between PVP and Res. In addition, Fourier transform infrared spectroscopy (FTIR) analysis showed hydrogen bonding formed between PVP and Res, but not between PVP and Gri. MDSC and XRD results suggested that 70-90wt% PVP/Res and PVP/Gri solid dispersions formed amorphous solid dispersions (ASDs). Under the accelerated testing condition, PVP/Res dispersions with higher miscibility quantified as 90/10wt% were more stable than PVP/Gri dispersions. The cumulative dissolution rate of 90wt% PVP/Res dispersions still kept high after 90days storage due to the strong interaction. However, the cumulative dissolution rate of PVP/Gri solid dispersions significantly dropped because of the recrystallization of Gri. Copyright © 2016 Elsevier B.V. All rights reserved.

Transverse Densities of Octet Baryons from Chiral Effective Field Theory

DOE PAGES

Alarcón, Jose Manuel; Hiller Blin, Astrid N.; Weiss, Christian

2017-03-24

Transverse densities describe the distribution of charge and current at fixed light-front time and provide a frame-independent spatial representation of hadrons as relativistic systems. In this paper, we calculate the transverse densities of the octet baryons at peripheral distances b=O(M π -1) in an approach that combines chiral effective field theory (χχEFT) and dispersion analysis. The densities are represented as dispersive integrals of the imaginary parts of the baryon electromagnetic form factors in the timelike region (spectral functions). The spectral functions on the two-pion cut at t>4Mmore » $$2\\atop{π}$$ are computed using relativistic χEFT with octet and decuplet baryons in the extended on-mass-shell renormalization scheme. The calculations are extended into the ρ-meson mass region using a dispersive method that incorporates the timelike pion form-factor data. The approach allows us to construct densities at distances b>1 fm with controlled uncertainties. Finally, our results provide insight into the peripheral structure of nucleons and hyperons and can be compared with empirical densities and lattice-QCD calculations.« less

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

NASA Astrophysics Data System (ADS)

Rosenow, Phil; Tonner, Ralf

2016-05-01

The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H2 desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).

Phonon-assisted optical absorption in BaSnO 3 from first principles

NASA Astrophysics Data System (ADS)

Monserrat, Bartomeu; Dreyer, Cyrus E.; Rabe, Karin M.

2018-03-01

The perovskite BaSnO3 provides a promising platform for the realization of an earth-abundant n -type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn 5 s states and by a flatter valence band of O 2 p states, with an overall indirect gap of about 2.9 eV . Using first-principles methods, we study the optical properties of BaSnO3 and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In particular, the electron-phonon interaction drives phonon-assisted optical absorption across the minimum indirect gap and therefore determines the absorption onset, and it also leads to the temperature dependence of the absorption spectrum. Electronic correlations beyond semilocal density functional theory are key to determine the dynamical stability of the cubic perovskite structure, as well as the correct energies of the conduction bands that dominate absorption. Our work demonstrates that phonon-mediated absorption processes should be included in the design of novel transparent conductor materials.

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

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

Rosenow, Phil; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de

2016-05-28

The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. Themore » on-set of H{sub 2} desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).« less

Multiple proximate and ultimate causes of natal dispersal in white-tailed deer

USGS Publications Warehouse

Long, E.S.; Diefenbach, D.R.; Rosenberry, C.S.; Wallingford, B.D.

2008-01-01

Proximate and ultimate causes of dispersal in vertebrates vary, and relative importance of these causes is poorly understood. Among populations, inter- and intrasexual social cues for dispersal are thought to reduce inbreeding and local mate competition, respectively, and specific emigration cue may affect dispersal distance, such that inbreeding avoidance dispersal tends to be farther than dispersal to reduce local competition. To investigate potential occurrence of multiple proximate and ultimate causes of dispersal within populations, we radio-marked 363 juvenile male white-tailed deer (Odocoileus virginianus) in 2 study areas in Pennsylvania. Natal dispersal probability and distance were monitored over a 3-year period when large-scale management changes reduced density of adult females and increased density of adult males. Most dispersal (95-97%) occurred during two 12-week periods: spring, when yearling males still closely associate with related females, and prior to fall breeding season, when yearling males closely associate with other breeding-age males. Following changes to sex and age structure that reduced potential for inbreeding and increased potential for mate competition, annual dispersal probability did not change; however, probability of spring dispersal decreased, whereas probability of fall dispersal increased. Spring dispersal distances were greater than fall dispersal distances, suggesting that adaptive inbreeding avoidance dispersal requires greater distance than mate competition dispersal where opposite-sex relatives are philopatric and populations are not patchily distributed. Both inbreeding avoidance and mate competition are important ultimate causes of dispersal of white-tailed deer, but ultimate motivations for dispersal are proximately cued by different social mechanisms and elicit different responses in dispersers.

Detailed measurements of local thickness changes for U-7Mo dispersion fuel plates with Al-3.5Si matrix after irradiation at different powers in the RERTR-9B experiment

NASA Astrophysics Data System (ADS)

Keiser, Dennis D.; Williams, Walter; Robinson, Adam; Wachs, Dan; Moore, Glenn; Crawford, Doug

2017-10-01

The Materials Management and Minimization program is developing fuel designs to replace highly enriched fuel with fuels of low enrichment. Swelling is an important irradiation behavior that needs to be well understood. Data from high resolution thickness measurements performed on U-7Mo dispersion fuel plates with Al-Si alloy matrices that were irradiated at high power is sparse. This paper reports the results of detailed thickness measurements performed on two dispersion fuel plates that were irradiated at relatively high power to high fission densities in the Advanced Test Reactor in the same RERTR-9B experiment. Both plates were irradiated to similar fission densities, but one was irradiated at a higher power than the other. The goal of this work is to identify any differences in the swelling behavior when fuel plates are irradiated at different powers to the same fission densities. Based on the results of detailed thickness measurments, more swelling occurs when a U-7Mo dispersion fuel with Al-3.5Si matrix is irradiated to a high fission density at high power compared to one irradiated at a lower power to high fission density.

A high-dispersion molecular gas component in nearby galaxies

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

Caldú-Primo, Anahi; Walter, Fabian; Sandstrom, Karin

2013-12-01

We present a comprehensive study of the velocity dispersion of the atomic (H I) and molecular (H{sub 2}) gas components in the disks (R ≲ R {sub 25}) of a sample of 12 nearby spiral galaxies with moderate inclinations. Our analysis is based on sensitive high-resolution data from the THINGS (atomic gas) and HERACLES (molecular gas) surveys. To obtain reliable measurements of the velocity dispersion, we stack regions several kiloparsecs in size, after accounting for intrinsic velocity shifts due to galactic rotation and large-scale motions. We stack using various parameters: the galactocentric distance, star formation rate surface density, H Imore » surface density, H{sub 2} surface density, and total gas surface density. We fit single Gaussian components to the stacked spectra and measure median velocity dispersions for H I of 11.9 ± 3.1 km s{sup –1} and for CO of 12.0 ± 3.9 km s{sup –1}. The CO velocity dispersions are thus, surprisingly, very similar to the corresponding ones of H I, with an average ratio of σ{sub HI}/σ{sub CO}= 1.0 ± 0.2 irrespective of the stacking parameter. The measured CO velocity dispersions are significantly higher (factor of ∼2) than the traditional picture of a cold molecular gas disk associated with star formation. The high dispersion implies an additional thick molecular gas disk (possibly as thick as the H I disk). Our finding is in agreement with recent sensitive measurements in individual edge-on and face-on galaxies and points toward the general existence of a thick disk of molecular gas, in addition to the well-known thin disk in nearby spiral galaxies.« less

Minor Distortions with Major Consequences: Correcting Distortions in Imaging Spectrographs

PubMed Central

Esmonde-White, Francis W. L.; Esmonde-White, Karen A.; Morris, Michael D.

2010-01-01

Projective transformation is a mathematical correction (implemented in software) used in the remote imaging field to produce distortion-free images. We present the application of projective transformation to correct minor alignment and astigmatism distortions that are inherent in dispersive spectrographs. Patterned white-light images and neon emission spectra were used to produce registration points for the transformation. Raman transects collected on microscopy and fiber-optic systems were corrected using established methods and compared with the same transects corrected using the projective transformation. Even minor distortions have a significant effect on reproducibility and apparent fluorescence background complexity. Simulated Raman spectra were used to optimize the projective transformation algorithm. We demonstrate that the projective transformation reduced the apparent fluorescent background complexity and improved reproducibility of measured parameters of Raman spectra. Distortion correction using a projective transformation provides a major advantage in reducing the background fluorescence complexity even in instrumentation where slit-image distortions and camera rotation were minimized using manual or mechanical means. We expect these advantages should be readily applicable to other spectroscopic modalities using dispersive imaging spectrographs. PMID:21211158

Inverse grading and hydraulic equivalence in grain-flow deposits

USGS Publications Warehouse

Sallenger, A. H.

1979-01-01

Inversely graded grain-flow deposits are characterized by a hydraulic equivalence that differs from that based on settling velocities or entrainment. Dispersive equivalence, derived from the dispersive pressure hypothesis on how inverse grading develops, was found to agree reasonably well with observed relationships between grain sizes and densities in grain-flow deposits. Furthermore, observed relationships in deposits formed in subaerial and subaqueous environments were found to be independent of fluid density as is required by dispersive equivalence. The results suggest that dispersive pressure controls the development of the inverse grading common to beach foreshore laminations, slip-face foreset strata, the basal parts of some coarse-grained turbidites, and other diverse deposits.

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

The impact of hot charge carrier mobility on photocurrent losses in polymer-based solar cells

PubMed Central

Philippa, Bronson; Stolterfoht, Martin; Burn, Paul L.; Juška, Gytis; Meredith, Paul; White, Ronald D.; Pivrikas, Almantas

2014-01-01

A typical signature of charge extraction in disordered organic systems is dispersive transport, which implies a distribution of charge carrier mobilities that negatively impact on device performance. Dispersive transport has been commonly understood to originate from a time-dependent mobility of hot charge carriers that reduces as excess energy is lost during relaxation in the density of states. In contrast, we show via photon energy, electric field and film thickness independence of carrier mobilities that the dispersive photocurrent in organic solar cells originates not from the loss of excess energy during hot carrier thermalization, but rather from the loss of carrier density to trap states during transport. Our results emphasize that further efforts should be directed to minimizing the density of trap states, rather than controlling energetic relaxation of hot carriers within the density of states. PMID:25047086

Analysis of a terminal landing on Mars

NASA Astrophysics Data System (ADS)

Tuckness, Dan G.

1995-01-01

This study consists of a preliminary performance and sensitivity assessment of trajectory and guidance capabilities of a Mars terminal landing phase. The phase begins with the end of the entry phase, which is at parachute deployment. Therefore, the trajectory investigated in this study starts at parachute deployment and continues through parachute jettison and finally propulsive deceleration and maneuvering to a specified landing site. Various landing navigation maneuver schemes and environmental conditions for the lander are investigated and their performance analyzed. Effects of atmospheric density and surface wind deviations on landing guidance are investigated using stochastic wind and density models. Simulation shows that the lander guidance is robust to wind and density dispersions. Density dispersions are found to be more critical for a precision landing than wind dispersions. Also, because of the aerodynamic characteristics of current aeroshell vehicle designs, very little terminal maneuvering is allowed for navigation.

Resonant acoustic propagation and negative density in liquid foams.

PubMed

Pierre, Juliette; Dollet, Benjamin; Leroy, Valentin

2014-04-11

We measured the dispersion relation for acoustic longitudinal waves in liquid foams, over a broad frequency range (60-600 kHz). Strong dispersion was found, with two nondispersive behaviors, separated by a negative density regime. A new model, based on the coupled displacements of films, liquid channels, and gas in the foam, rationalizes all the experimental findings.

Resonant Acoustic Propagation and Negative Density in Liquid Foams

NASA Astrophysics Data System (ADS)

Pierre, Juliette; Dollet, Benjamin; Leroy, Valentin

2014-04-01

We measured the dispersion relation for acoustic longitudinal waves in liquid foams, over a broad frequency range (60-600 kHz). Strong dispersion was found, with two nondispersive behaviors, separated by a negative density regime. A new model, based on the coupled displacements of films, liquid channels, and gas in the foam, rationalizes all the experimental findings.

Measurement of average density and relative volumes in a dispersed two-phase fluid

DOEpatents

Sreepada, Sastry R.; Rippel, Robert R.

1992-01-01

An apparatus and a method are disclosed for measuring the average density and relative volumes in an essentially transparent, dispersed two-phase fluid. A laser beam with a diameter no greater than 1% of the diameter of the bubbles, droplets, or particles of the dispersed phase is directed onto a diffraction grating. A single-order component of the diffracted beam is directed through the two-phase fluid and its refraction is measured. Preferably, the refracted beam exiting the fluid is incident upon a optical filter with linearly varing optical density and the intensity of the filtered beam is measured. The invention can be combined with other laser-based measurement systems, e.g., laser doppler anemometry.

Study on the physical and non-physical drag coefficients for spherical satellites

NASA Astrophysics Data System (ADS)

Man, Haijun; Li, Huijun; Tang, Geshi

In this study, the physical and non-physical drag coefficients (C_D) for spherical satellites in ANDERR are retrieved from the number density of atomic oxygen and the orbit decay data, respectively. We concern on what changes should be taken to the retrieved physical C_D and non-physical C_D as the accuracy of the atmospheric density model is improved. Firstly, Lomb-Scargle periodograms to these C_D series as well as the environmental parameters indicate that: (1) there are obvious 5-, 7-, and 9-day periodic variations in the daily Ap indices and the solar wind speed at 1 AU as well as the model density, which has been reported as a result from the interaction between the corotating solar wind and the magnetosphere; (2) The same short periods also exist in the retrieved C_D except for the significance level for each C_D series; (3) the physical and non-physical C_D have behaved almost homogeneously with model densities along the satellite trajectory. Secondly, corrections to each type of C_D are defined as the differences between the values derived from the density model of NRLMSISE-00 and that of JB2008. It has shown that: (1) the bigger the density corrections are, the bigger the corrections to C_D of both types have. In addition, corrections to the physical C_D distribute within an extension of 0.05, which is about an order lower than the extension that the non-physical C_D distribute (0.5). (2) Corrections to the non-physical C_D behaved reciprocally to the density corrections, while a similar relationship is also existing between corrections to the physical C_D and that of the model density. (3) As the orbital altitude are lower than 200 km, corrections to the C_D and the model density are both decreased asymptotically to zero. Results in this study highlight that the physical C_D for spherical satellites should play an important role in technique renovations for accurate density corrections with the orbital decay data or in searching for a way to decouple the product of density and C_D wrapped in the orbital decay data.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

DOE PAGES

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; ...

2017-11-01

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

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

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Experimental and Theoretical Study on Supramolecular Ionic Liquid (IL)-Asphaltene Complex Interactions and Their Effects on the Flow Properties of Heavy Crude Oils.

PubMed

Hernández-Bravo, R; Miranda, A D; Martínez-Magadán, J-M; Domínguez, J M

2018-04-19

A combined study for understanding the molecular interactions of asphaltenes with molecular species such as ionic liquids (ILs) comprised experimental measurements and computational numerical simulation calculations, using density-functional theory (DFT) with dispersion corrections, molecular dynamics (MD) calculations, and experimental rheological characterization of the heavy crude oils (HCOs), before and after doping with ILs, respectively. The main results show that ILs influence the asphaltenic dimer association by forming supramolecular complexes that modify the properties of crude oils such as viscosity and interfacial tension. The IL-cation and asphaltene-π ligand molecular interactions seem to dominate the interactions between ionic liquids and asphaltenes, where ILs' high aromaticity index induces a strong interaction with the aromatic hard core of asphaltenes.

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Theoretical prediction of a new stable structure of Au28(SR)20 cluster

NASA Astrophysics Data System (ADS)

Sun, Xiangxiang; Wang, Pu; Xiong, Lin; Pei, Yong

2018-07-01

A new stable structure of Au28(SR)20 cluster is predicted, which has the same gold core as two known structures but different Au-S framework. The new Au28(SR)20 cluster is proposed to be a key link in the evolution of Au22(SR)18, Au34(SR)22 and Au40(SR)24 clusters. The four clusters belong to a homogenous Au16+6N(SR)16+2N series (N = 1-4). The relative stabilities of the new Au28 isomer structure were confirmed by density functional theory calculations including dispersion corrections (DFT-D). It is found that upon protection of certain SR ligands, the new isomer structure has lower or comparable energies to two known cluster structures.

Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory

NASA Astrophysics Data System (ADS)

Kunkel, Christian; Viñes, Francesc; Lourenço, Mirtha A. O.; Ferreira, Paula; Gomes, José R. B.; Illas, Francesc

2017-03-01

Efficient separation of CO2/CH4 is critical in biogas upgrading, requiring highly selective adsorbents. Based on the adsorption energies of -0.30 and -0.14 eV, previously calculated by dispersion corrected density functional theory for adsorption/desorption of CO2 and CH4 on the functionalized periodic mesoporous phenylene-silica material APTMS@Ph-PMO, respectively, transition state theory rates were derived and used to simulate the adsorption/desorption rates of these two gases on APTMS@Ph-PMO. The latter yielded an estimation of initial CO2/CH4 selectivity at various temperatures. At T = 298 K, selectivity of 32.2 agrees to an experimental value of 26.1, which validates the method used for evaluating CO2/CH4 adsorption selectivities.

Adsorption of DNA/RNA nucleobases onto single-layer MoS2 and Li-Doped MoS2: A dispersion-corrected DFT study

NASA Astrophysics Data System (ADS)

Sadeghi, Meisam; Jahanshahi, Mohsen; Ghorbanzadeh, Morteza; Najafpour, Ghasem

2018-03-01

The kind of sensing platform in nano biosensor plays an important role in nucleic acid sequence detection. It has been demonstrated that graphene does not have an intrinsic band gap; therefore, transition metal dichalcogenides (TMDs) are desirable materials for electronic base detection. In the present work, a comparative study of the adsorption of the DNA/RNA nucleobases [Adenine (A), Cytosine (C) Guanine (G), Thymine (T) and Uracil (U)] onto the single-layer molybdenum disulfide (MoS2) and Li-doped MoS2 (Li-MoS2) as a sensing surfaces was investigated by using Dispersion-corrected Density Functional Theory (D-DFT) calculations and different measure of equilibrium distances, charge transfers and binding energies for the various nucleobases were calculated. The results revealed that the interactions between the nucleobases and the MoS2 can be strongly enhanced by introducing metal atom, due to significant charge transfer from the Li atom to the MoS2 when Lithium is placed on top of the MoS2. Furthermore, the binding energies of the five nucleobases were in the range of -0.734 to -0.816 eV for MoS2 and -1.47 to -1.80 eV for the Li-MoS2. Also, nucleobases were adsorbed onto MoS2 sheets via the van der Waals (vdW) force. This high affinity and the renewable properties of the biosensing platform demonstrated that Li-MoS2 nanosheet is biocompatible and suitable for nucleic acid analysis.

Correcting Velocity Dispersion Measurements for Inclination and Implications for the M-Sigma Relation

NASA Astrophysics Data System (ADS)

Bellovary, Jillian M.; Holley-Bockelmann, Kelly; Gultekin, Kayhan; Christensen, Charlotte; Governato, Fabio

2015-01-01

The relation between central black hole mass and stellar spheroid velocity dispersion (the M-Sigma relation) is one of the best-known correlations linking black holes and their host galaxies. However, there is a large amount of scatter at the low-mass end, indicating that the processes that relate black holes to lower-mass hosts are not straightforward. Some of this scatter can be explained by inclination effects; contamination from disk stars along the line of sight can artificially boost velocity dispersion measurements by 30%. Using state of the art simulations, we have developed a correction factor for inclination effects based on purely observational quantities. We present the results of applying these factors to observed samples of galaxies and discuss the effects on the M-Sigma relation.

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, Barry L.

1998-01-01

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver>4kW/cm2 of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources.

A strong conditional mutualism limits and enhances seed dispersal and germination of a tropical palm

USGS Publications Warehouse

Klinger, R.; Rejmanek, M.

2010-01-01

Seed predation and seed dispersal can have strong effects on early life history stages of plants. These processes have often been studied as individual effects, but the degree to which their relative importance co-varies with seed predator abundance and how this influences seed germination rates is poorly understood. Therefore, we used a combination of observations and field experiments to determine the degree to which germination rates of the palm Astrocaryum mexicanum varied with abundance of a small mammal seed predator/disperser, Heteromysdesmarestianus, in a lowland tropical forest. Patterns of abundance of the two species were strongly related; density of H. desmarestianus was low in sites with low density of A. mexicanum and vice versa. Rates of predation and dispersal of A. mexicanum seeds depended on abundance of H. desmarestianus; sites with high densities of H. desmarestianus had the highest rates of seed predation and lowest rates of seed germination, but a greater total number of seeds were dispersed and there was greater density of seedlings, saplings, and adults of A. mexicanum in these sites. When abundance of H. desmarestianus was experimentally reduced, rates of seed predation decreased, but so did dispersal of A. mexicanum seeds. Critically, rates of germination of dispersed seeds were 5 times greater than undispersed seeds. The results suggest that the relationship between A. mexicanum and H. desmarestianus is a conditional mutualism that results in a strong local effect on the abundance of each species. However, the magnitude and direction of these effects are determined by the relative strength of opposing, but related, mechanisms. A. mexicanum nuts provide H. desmarestianus with a critical food resource, and while seed predation on A. mexicanum nuts by H. desmarestianus is very intense, A. mexicanum ultimately benefits because of the relatively high germination rates of its seeds that are dispersed by H. desmarestianus. ?? The Author(s) 2010.

Transition to independence by subadult beavers (Castor canadensis) in an unexploited, exponentially growing population

USGS Publications Warehouse

DeStefano, S.; Koenen, Kiana K. G.; Henner, C.M.; Strules, J.

2006-01-01

We conducted a 4-year study of beavers Castor canadensis to compare the movements, survival and habitat of adults established in existing colonies to juveniles dispersing to new sites in a region with high beaver densities along a suburban-rural gradient. Estimates of annual survival were high for adult and juvenile beavers. Of nine known mortalities, seven (78%) were juveniles. Mortalities occurred during spring-summer, and none during fall-winter. There was a trend toward higher-to-lower survival along the suburban-rural gradient, respectively. Human-induced mortality (e.g. trapping and shooting) was higher in rural areas, whereas nonhuman-induced mortality (e.g. disease, accidents) was higher in suburban areas. Fifteen (14 subadults and one adult) beavers moved from natal colonies to other areas. The average dispersal distance for subadults was 4.5 km (SE = 1.0) along streams or rivers, or 3.5 km (SE = 0.7) straight-line point-to-point. Most dispersal movements were made in spring (April-June). In two cases, individual subadults made return movements from their dispersal sites back to their natal colonies. Dispersal sites tended to be in smaller, shallower wetlands or streams and in areas with higher overstorey canopy closure compared with natal colonies. Woody vegetation usually preferred by beavers for food tended to be less common at dispersal sites than at natal colonies. In regions with high densities of beaver, dispersing juveniles are likely to attempt to colonize lower quality sites. High densities of beavers also lead to more human-beaver conflicts and, in Massachusetts, the pest control management options in place during the past decade have been ineffectual at controlling population levels. Alternately, in regions with no beavers or very low densities and where reintroductions are being attempted, the landscape matrix surrounding release sites should include suitable sites for dispersing young to establish colonies.

A large scale laboratory cage trial of Aedes densonucleosis virus (AeDNV).

PubMed

Wise de Valdez, Megan R; Suchman, Erica L; Carlson, Jonathan O; Black, William C

2010-05-01

Aedes aegypti (L.) (Diptera: Culicidae) the primary vector of dengue viruses (DENV1-4), oviposit in and around human dwellings, including sites difficult to locate, making control of this mosquito challenging. We explored the efficacy and sustainability of Aedes Densonucleosis Virus (AeDNV) as a biocontrol agent for Ae. aegypti in and among oviposition sites in large laboratory cages (> 92 m3) as a prelude to field trials. Select cages were seeded with AeDNV in a single oviposition site (OPS) with unseeded OPSs established at varied distances. Quantitative real-time polymerase chain reaction was used to track dispersal and accumulation of AeDNV among OPSs. All eggs were collected weekly from each cage and counted. We asked: (1) Is AeDNV dispersed over varying distances and can it accumulate and persist in novel OPSs? (2) Are egg densities reduced in AeDNV treated populations? AeDNV was dispersed to and sustained in novel OPSs. Virus accumulation in OPSs was positively correlated with egg densities and proximity to the initial infection source affected the timing of dispersal and maintenance of viral titers. AeDNV did not significantly reduce Ae. aegypti egg densities. The current study documents that adult female Ae. aegypti oviposition behavior leads to successful viral dispersal from treated to novel containers in large-scale cages; however, the AeDNV titers reached were not sufficient to reduce egg densities.

How Constant Momentum Acceleration Decouples Energy and Space Focusing in Distance-of-Flight and Time-of-Flight Mass Spectrometries

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

Dennis, Elise; Gundlach-Graham, Alexander W.; Enke, Chris

2013-05-01

Time-of-flight (TOF) and distance-of-flight (DOF) mass spectrometers require means for focusing ions at the detector(s) because of initial dispersions of position and energy at the time of their acceleration. Time-of-flight mass spectrometers ordinarily employ constant energy acceleration (CEA), which creates a space-focus plane at which the initial spatial dispersion is corrected. In contrast, constant-momentum acceleration (CMA), in conjunction with an ion mirror, provides focus of the initial energy dispersion at the energy focus time for ions of all m/z at their respective positions along the flight path. With CEA, the initial energy dispersion is not simultaneously correctable as its effectmore » on ion velocity is convoluted with that of the spatial dispersion. The initial spatial dispersion with CMA remains unchanged throughout the field-free region of the flight path, so spatial dispersion can be reduced before acceleration. Improved focus is possible when each dispersion can be addressed independently. With minor modification, a TOF mass spectrometer can be operated in CMA mode by treating the TOF detector as though it were a single element in the array of detectors that would be used in a DOF mass spectrometer. Significant improvement in mass resolution is thereby achieved, albeit over a narrow range of m/z values. In this paper, experimental and theoretical results are presented that illustrate the energy-focusing capabilities of both DOF and TOF mass spectrometry.« less

On the validity of the dispersion model of hepatic drug elimination when intravascular transit time densities are long-tailed.

PubMed

Weiss, M; Stedtler, C; Roberts, M S

1997-09-01

The dispersion model with mixed boundary conditions uses a single parameter, the dispersion number, to describe the hepatic elimination of xenobiotics and endogenous substances. An implicit a priori assumption of the model is that the transit time density of intravascular indicators is approximately by an inverse Gaussian distribution. This approximation is limited in that the model poorly describes the tail part of the hepatic outflow curves of vascular indicators. A sum of two inverse Gaussian functions is proposed as an alternative, more flexible empirical model for transit time densities of vascular references. This model suggests that a more accurate description of the tail portion of vascular reference curves yields an elimination rate constant (or intrinsic clearance) which is 40% less than predicted by the dispersion model with mixed boundary conditions. The results emphasize the need to accurately describe outflow curves in using them as a basis for determining pharmacokinetic parameters using hepatic elimination models.

Seed dispersal into wetlands: Techniques and results for a restored tidal freshwater marsh

USGS Publications Warehouse

Neff, K.P.; Baldwin, A.H.

2005-01-01

Although seed dispersal is assumed to be a major factor determining plant community development in restored wetlands, little research exists on density and species richness of seed available through dispersal in these systems. We measured composition and seed dispersal rates at a restored tidal freshwater marsh in Washington, DC, USA by collecting seed dispersing through water and wind. Seed dispersal by water was measured using two methods of seed collection: (1) stationary traps composed of coconut fiber mat along an elevation gradient bracketing the tidal range and (2) a floating surface trawl net attached to a boat. To estimate wind dispersal rates, we collected seed from stationary traps composed of coconut fiber mat positioned above marsh vegetation. We also collected a small number of samples of debris deposited along high tide lines (drift lines) and feces of Canada Goose to explore their seed content. We used the seedling emergence method to determine seed density in all samples, which involved placing the fiber mats or sample material on top of potting soil in a greenhouse misting room and enumerating emerging seedlings. Seedlings from a total of 125 plant species emerged during this study (including 82 in river trawls, 89 in stationary water traps, 21 in drift lines, 39 in wind traps, and 10 in goose feces). The most abundant taxa included Bidens frondosa, Boehmeria cylindrica, Cyperus spp., Eclipta prostrata, and Ludwigia palustris. Total seedling density was significantly greater for the stationary water traps (212 + 30.6 seeds/m2/month) than the equal-sized stationary wind traps (18 + 6.0 seeds/m(2)/month). Lower-bound estimates of total species richness based on the non-parametric Chao 2 asymptotic estimators were greater for seeds in water (106 + 1.4 for stationary water traps and 104 + 5.5 for trawl samples) than for wind (54 + 6.4). Our results indicate that water is the primary source of seeds dispersing to the site and that a species-rich pool of dispersing propagules is present, an interesting result given the urbanized nature of the surrounding landscape. However, species composition of dispersing seeds differed from vegetation of restored and natural tidal freshwater marshes, indicating that planting is necessary for certain species. At other restoration sites, information on densities of dispersing seeds can support decisions on which species to plant.

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2014 CFR

2014-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2011 CFR

2011-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2012 CFR

2012-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2013 CFR

2013-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

Evaluation of Density Corrections to Methane Fluxes Measured by Open-Path Eddy Covariance over Contrasting Landscapes

NASA Astrophysics Data System (ADS)

Chamberlain, Samuel D.; Verfaillie, Joseph; Eichelmann, Elke; Hemes, Kyle S.; Baldocchi, Dennis D.

2017-11-01

Corrections accounting for air density fluctuations due to heat and water vapour fluxes must be applied to the measurement of eddy-covariance fluxes when using open-path sensors. Experimental tests and ecosystem observations have demonstrated the important role density corrections play in accurately quantifying carbon dioxide (CO2) fluxes, but less attention has been paid to evaluating these corrections for methane (CH4) fluxes. We measured CH4 fluxes with open-path sensors over a suite of sites with contrasting CH4 emissions and energy partitioning, including a pavement airfield, two negligible-flux ecosystems (drained alfalfa and pasture), and two high-flux ecosystems (flooded wetland and rice). We found that density corrections successfully re-zeroed fluxes in negligible-flux sites; however, slight overcorrection was observed above pavement. The primary impact of density corrections varied over negligible- and high-flux ecosystems. For negligible-flux sites, corrections led to greater than 100% adjustment in daily budgets, while these adjustments were only 3-10% in high-flux ecosystems. The primary impact to high-flux ecosystems was a change in flux diel patterns, which may affect the evaluation of relationships between biophysical drivers and fluxes if correction bias exists. Additionally, accounting for density effects to high-frequency CH4 fluctuations led to large differences in observed CH4 flux cospectra above negligible-flux sites, demonstrating that similar adjustments should be made before interpreting CH4 cospectra for comparable ecosystems. These results give us confidence in CH4 fluxes measured by open-path sensors, and demonstrate that density corrections play an important role in adjusting flux budgets and diel patterns across a range of ecosystems.

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, B.L.

1998-10-27

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver > 4kW/cm{sup 2} of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources. 13 figs.

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

Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es; Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva

We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition,more » we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases, the width of the tangential microscopic component of the pressure tensor profile increases, and the surface tension increases as the cutoff distance is larger. We have also checked the effect of the impulsive contribution to the pressure due to the discontinuity of the intermolecular interaction potential when it is cut. If this contribution is not accounted for in the calculation of the microscopic components of the pressure tensor, incorrect values of both components as well as a wrong structure along the vapour-liquid interface are obtained.« less

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

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

Wang, Weina; Thevuthasan, S.; Wang, Wenliang

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

DOE PAGES

Wang, Weina; Thevuthasan, S.; Wang, Wenliang; ...

2016-01-11

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Phonon dispersions, band structures, and dielectric functions of BeO and BeS polymorphs

NASA Astrophysics Data System (ADS)

Wang, Ke-Long; Gao, Shang-Peng

2018-07-01

Structures, phonon dispersions, electronic structures, and dielectric functions of beryllium oxide (BeO) and beryllium sulfide (BeS) polymorphs are investigated by density functional theory and many-body perturbation theory. Phonon calculations indicate that both wurtzite (w-) and zincblende (zb-) structures are dynamically stable for BeO and BeS, whereas rocksalt (rs-) structures for both BeO and BeS have imaginary phonon frequencies and thus are dynamically unstable at zero pressure. Band structures for the 4 dynamically stable phases show that only w-BeO has a direct band gap. Both the one-shot G0W0 and quasiparticle self-consistent GW methods are used to correct band energies at high symmetry k-points. Bethe-Salpeter equation (BSE), which considers Coulomb correlated electron-hole pairs, is employed to deal with the computation of macroscopic dielectric functions. It is shown that BSE calculation, employing scissors operator derived by self-consistent GW method, can give dielectric functions agreeing very well with experimental measurement of w-BeO. Weak anisotropic characters can be observed for w-BeO and w-BeS. Both zb-BeS and w-BeS show high optical transition probabilities within a narrow ultraviolet energy range.

The rotating movement of three immiscible fluids - A benchmark problem

USGS Publications Warehouse

Bakker, M.; Oude, Essink G.H.P.; Langevin, C.D.

2004-01-01

A benchmark problem involving the rotating movement of three immiscible fluids is proposed for verifying the density-dependent flow component of groundwater flow codes. The problem consists of a two-dimensional strip in the vertical plane filled with three fluids of different densities separated by interfaces. Initially, the interfaces between the fluids make a 45??angle with the horizontal. Over time, the fluids rotate to the stable position whereby the interfaces are horizontal; all flow is caused by density differences. Two cases of the problem are presented, one resulting in a symmetric flow field and one resulting in an asymmetric flow field. An exact analytical solution for the initial flow field is presented by application of the vortex theory and complex variables. Numerical results are obtained using three variable-density groundwater flow codes (SWI, MOCDENS3D, and SEAWAT). Initial horizontal velocities of the interfaces, as simulated by the three codes, compare well with the exact solution. The three codes are used to simulate the positions of the interfaces at two times; the three codes produce nearly identical results. The agreement between the results is evidence that the specific rotational behavior predicted by the models is correct. It also shows that the proposed problem may be used to benchmark variable-density codes. It is concluded that the three models can be used to model accurately the movement of interfaces between immiscible fluids, and have little or no numerical dispersion. ?? 2003 Elsevier B.V. All rights reserved.

Predicting vapor liquid equilibria using density functional theory: A case study of argon

NASA Astrophysics Data System (ADS)

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

2018-06-01

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

Advanced structural multimodal imaging of a patient with subcortical band heterotopia.

PubMed

Kini, Lohith G; Nasrallah, Ilya M; Coto, Carlos; Ferraro, Lindsay C; Davis, Kathryn A

2016-12-01

Subcortical band heterotopia (SBH) is a disorder of neuronal migration most commonly due to mutations of the Doublecortin (DCX) gene. A range of phenotypes is seen, with most patients having some degree of epilepsy and intellectual disability. Advanced diffusion and structural magnetic resonance imaging (MRI) sequences may be useful in identifying heterotopias and dysplasias of different sizes in drug-resistant epilepsy. We describe a patient with SBH and drug-resistant epilepsy and investigate neurite density, neurite dispersion, and diffusion parameters as compared to a healthy control through the use of multiple advanced MRI modalities. Neurite density and dispersion in heterotopia was found to be more similar to white matter than gray matter. Neurite density and dispersion maps obtained using diffusion imaging may be able to better characterize different subtypes of heterotopia.

Seed-predator satiation and Janzen-Connell effects vary with spatial scales for seed-feeding insects.

PubMed

Xiao, Zhishu; Mi, Xiangcheng; Holyoak, Marcel; Xie, Wenhua; Cao, Ke; Yang, Xifu; Huang, Xiaoqun; Krebs, Charles J

2017-01-01

The Janzen-Connell model predicts that common species suffer high seed predation from specialized natural enemies as a function of distance from parent trees, and consequently as a function of conspecific density, whereas the predator satiation hypothesis predicts that seed attack is reduced due to predator satiation at high seed densities. Pre-dispersal predation by insects was studied while seeds are still on parent trees, which represents a frequently overlooked stage in which seed predation occurs. Reproductive tree density and seed production were investigated from ten Quercus serrata populations located in south-west China, quantifying density-dependent pre-dispersal seed predation over two years by three insect groups. Acorn infestation was nearly twice as high in the low-seed year as that in the high-seed year, with considerable spatio-temporal variation in the direction and magnitude of density-dependent pre-dispersal seed predation evident. Across whole populations of trees, a high density of reproductive trees caused predator satiation and reduced insect attack in the high-seed year. Within individual trees, and consistent with the Janzen-Connell model, overall insect seed predation was positively correlated with seed production in the low-seed year. In addition, there was variation among insect taxa, with positive density-dependent seed predation by Curculio weevils in the high-seed year and moths in the low-seed year, but apparent density independence by Cyllorhynchites weevils in both years. The overall trend of negative density-dependent, pre-dispersal seed predation suggests that predator satiation limited the occurrence of Janzen-Connell effects across Q. serrata populations. Such effects may have large impacts on plant population dynamics and tree diversity, depending on the extent to which they are reduced by counteracting positive density-dependent predation for seeds on individual trees and other factors affecting successful recruitment. © The Author 2016. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study.

PubMed

Mahata, Arup; Rai, Rohit K; Choudhuri, Indrani; Singh, Sanjay K; Pathak, Biswarup

2014-12-21

Density functional theory (DFT) calculations are performed to understand and address the previous experimental results that showed the reduction of nitrobenzene to aniline prefers direct over indirect reaction pathways irrespective of the catalyst surface. Nitrobenzene to aniline conversion occurs via the hydroxyl amine intermediate (direct pathway) or via the azoxybenzene intermediate (indirect pathway). Through our computational study we calculated the spin polarized and dispersion corrected reaction energies and activation barriers corresponding to various reaction pathways for the reduction of nitrobenzene to aniline over a Ni catalyst surface. The adsorption behaviour of the substrate, nitrobenzene, on the catalyst surface was also considered and the energetically most preferable structural orientation was elucidated. Our study indicates that the parallel adsorption behaviour of the molecules over a catalyst surface is preferable over vertical adsorption behaviour. Based on the reaction energies and activation barrier of the various elementary steps involved in direct or indirect reaction pathways, we find that the direct reduction pathway of nitrobenzene over the Ni(111) catalyst surface is more favourable than the indirect reaction pathway.

Effect of higher implant density on curve correction in dystrophic thoracic scoliosis secondary to neurofibromatosis Type 1.

PubMed

Li, Yang; Yuan, Xinxin; Sha, Shifu; Liu, Zhen; Zhu, Weiguo; Qiu, Yong; Wang, Bin; Yu, Yang; Zhu, Zezhang

2017-10-01

OBJECTIVE The aim of this study was to investigate how implant density affects radiographic results and clinical outcomes in patients with dystrophic scoliosis secondary to neurofibromatosis Type 1 (NF1). METHODS A total of 41 patients with dystrophic scoliosis secondary to NF1 who underwent 1-stage posterior correction between June 2011 and December 2013 were included. General information about patients was recorded, as were preoperative and postoperative scores from Scoliosis Research Society (SRS)-22 questionnaires. Pearson correlation analysis was used to analyze the associations among implant density, coronal Cobb angle correction rate and correction loss at last follow-up, change of sagittal curve, and apical vertebral translation. Patients were then divided into 2 groups: those with low-density and those with high-density implants. Independent-sample t-tests were used to compare demographic data, radiographic findings, and clinical outcomes before surgery and at last follow-up between the groups. RESULTS Significant correlations were found between the implant density and the coronal correction rate of the main curve (r = 0.505, p < 0.01) and the coronal correction loss at final follow-up (r = -0.379, p = 0.015). There was no significant correlation between implant density and change of sagittal profile (p = 0.662) or apical vertebral translation (p = 0.062). The SRS-22 scores improved in the appearance, activity, and mental health domains within both groups, but there was no difference between the groups in any of the SRS-22 domains at final follow-up (p > 0.05 for all). CONCLUSIONS Although no significant differences between the high- and low-density groups were found in any of the SRS-22 domains at final follow-up, higher implant density was correlated with superior coronal correction and less postoperative correction loss in patients with dystrophic NF1-associated scoliosis.

A drift correction optimization technique for the reduction of the inter-measurement dispersion of isotope ratios measured using a multi-collector plasma mass spectrometer

NASA Astrophysics Data System (ADS)

Doherty, W.; Lightfoot, P. C.; Ames, D. E.

2014-08-01

The effects of polynomial interpolation and internal standardization drift corrections on the inter-measurement dispersion (statistical) of isotope ratios measured with a multi-collector plasma mass spectrometer were investigated using the (analyte, internal standard) isotope systems of (Ni, Cu), (Cu, Ni), (Zn, Cu), (Zn, Ga), (Sm, Eu), (Hf, Re) and (Pb, Tl). The performance of five different correction factors was compared using a (statistical) range based merit function ωm which measures the accuracy and inter-measurement range of the instrument calibration. The frequency distribution of optimal correction factors over two hundred data sets uniformly favored three particular correction factors while the remaining two correction factors accounted for a small but still significant contribution to the reduction of the inter-measurement dispersion. Application of the merit function is demonstrated using the detection of Cu and Ni isotopic fractionation in laboratory and geologic-scale chemical reactor systems. Solvent extraction (diphenylthiocarbazone (Cu, Pb) and dimethylglyoxime (Ni) was used to either isotopically fractionate the metal during extraction using the method of competition or to isolate the Cu and Ni from the sample (sulfides and associated silicates). In the best case, differences in isotopic composition of ± 3 in the fifth significant figure could be routinely and reliably detected for Cu65/63 and Ni61/62. One of the internal standardization drift correction factors uses a least squares estimator to obtain a linear functional relationship between the measured analyte and internal standard isotope ratios. Graphical analysis demonstrates that the points on these graphs are defined by highly non-linear parametric curves and not two linearly correlated quantities which is the usual interpretation of these graphs. The success of this particular internal standardization correction factor was found in some cases to be due to a fortuitous, scale dependent, parametric curve effect.

Horizontal pre-asymptotic solute transport in a plane fracture with significant density contrasts.

PubMed

Bouquain, J; Meheust, Y; Davy, P

2011-03-01

We investigate the dispersion of a finite amount of solute after it has been injected into the laminar flow occurring in a horizontal smooth fracture of constant aperture. When solute buoyancy is negligible, the dispersion process eventually leads to the well-known asymptotic Taylor-Aris dispersion regime, in which the solute progresses along the fracture at the average fluid velocity, according to a one-dimensional longitudinal advection-dispersion process. This paper addresses more realistic configurations for which the solute-induced density contrasts within the fluid play an important role on solute transport, in particular at small and moderate times. Flow and transport are coupled, since the solute distribution impacts the variations in time of the advecting velocity field. Transport is simulated using (i) a mathematical description based on the Boussinesq approximation and (ii) a numerical scheme based on a finite element analysis. This enables complete characterization of the process, in particular at moderate times for which existing analytical models are not valid. At very short times as well as very long times, the overall downward advective solute mass flow is observed to scale as the square of the injected concentration. The asymptotic Taylor-Aris effective dispersion coefficient is reached eventually, but vertical density currents, which are significant at short and moderate times, are responsible for a systematic retardation of the asymptotic mean solute position with respect to the frame moving at the mean fluid velocity, as well as for a time shift in the establishment of the asymptotic dispersion regime. These delays are characterized as functions of the Péclet number and another non-dimensional number which we call advective Archimedes number, and which quantifies the ratio of buoyancy to viscous forces. Depending on the Péclet number, the asymptotic dispersion is measured to be either larger or smaller than what it would be in the absence of buoyancy effects. Breakthrough curves measured at distances larger than the typical distance needed to reach the asymptotic dispersion regime are impacted accordingly. These findings suggest that, under certain conditions, density/buoyancy effects may have to be taken into consideration when interpreting field measurement of solute transport in fractured media. They also allow an estimate of the conditions under which density effects related to fracture wall roughness are likely to be significant. Copyright © 2010 Elsevier B.V. All rights reserved.

Correlational correction to plasmon dispersion

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

Kalman, G.; Golden, K.I.

The authors question the suggestion that plasmon dispersion increases for small values of the coupling over its random-phase-approximation value, and conclude that, contrary to what has been stated in the literature, it does not: high-frequency-moment sum-rule and Kramers-Kronig arguments, when properly treated, do not entail such a consequence.

Using Mechanistic Studies to Model Riparian Tree Establishment Under Environmental Flow Scenarios on Regulated Rivers

NASA Astrophysics Data System (ADS)

Stella, J. C.; Battles, J. J.; McBride, J. R.; Orr, B. K.

2007-12-01

In the Central Valley of California, pioneer cottonwood and willow species dominate the near-river forests. Historically, seedling recruitment for these disturbance-adapted species coincided with spring floods. Changes in flow timing and magnitude due to river regulation have decreased the success of seedling cohorts and contributed to the decline of these riparian tree populations. In order to address gaps in our understanding of these species and potential restoration strategies, we field-calibrated a conceptual model of seedling recruitment for the dominant pioneer woody species, Populus fremontii, Salix gooddingii, and S. exigua. We conducted experiments to identify seedling desiccation thresholds and seed longevity, used field studies to measure seedling competition and seasonal seed release patterns, and modeled interannual differences in dispersal timing using a degree-day model. These studies were integrated into a recruitment model that generates annual estimates of seedling density and bank elevation based on inputs of seasonal river discharge, seed dispersal timing, and seedling mortality from desiccation. The model predictions successfully captured interannual and species-level patterns in recruitment observed independently throughout a 20-km reach of the lower Tuolumne River from 2002-04. The model correctly predicted that seedling densities were highest in 2004 and lowest in 2003, and that S. exigua recruitment would be less extensive than for the two tree species. This work shows promise as both a quantitative approach linking hydrology, climate and plant community dynamics, and as a process-based framework for guiding flow releases and other management actions to restore riparian tree population along Central Valley rivers.

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional.

PubMed

Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

2013-08-13

We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

PubMed

Yedukondalu, N; Ghule, Vikas D; Vaitheeswaran, G

2013-05-07

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P2(1)/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Adsorption and dissociation mechanism of SO2 and H2S on Pt decorated graphene: a DFT-D3 study

NASA Astrophysics Data System (ADS)

Chen, Dachang; Zhang, Xiaoxing; Tang, Ju; Fang, Jiani; Li, Yi; Liu, Huijun

2018-06-01

This study explores the diffusion behavior of one Pt atom on graphene as well as the interaction mechanism between two types of gas molecule (SO2 and H2S) and Pt-graphene based on density functional theory (DFT) considering a dispersion correction about van der Walls force. Results suggest that one Pt atom shows high mobility with low activation energy and Pt doped graphene exhibits relatively stronger interaction with H2S than SO2 according to adsorption energy. SO2 accepts electrons from Pt-graphene while H2S losses electrons. Both two molecules introduce obvious hybridization with Pt-graphene in density of states. The charge density difference and Electron Localization Function (ELF) configurations indicate evident changes in the distribution of electrons about Pt-graphene and gas molecule before and after gas adsorption. H2S is easy to dissociate on Pt-graphene due to the much lower energy barrier compared to SO2. The work provides quantum chemistry methods to investigate the chemical interaction between Pt decorated graphene and two typical gases to shed light on practical application of Pt-graphene in adsorbing and detecting these two kinds of gases or other types of gases.

Effects of structural complexity enhancement on eastern red-backed salamander (Plethodon cinereus) populations in northern hardwood forests

USGS Publications Warehouse

McKenny, H.C.; Keeton, W.S.; Donovan, T.M.

2006-01-01

Managing for stand structural complexity in northern hardwood forests has been proposed as a method for promoting microhabitat characteristics important to eastern red-backed salamanders (Plethodon cinereus). We evaluated the effects of alternate, structure-based silvicultural systems on red-backed salamander populations at two research sites in northwestern Vermont. Treatments included two uneven-aged approaches (single-tree selection and group-selection) and one unconventional approach, termed "structural complexity enhancement" (SCE), that promotes development of late-successional structure, including elevated levels of coarse woody debris (CWD). Treatments were applied to 2 ha units and were replicated two to four times depending on treatment. We surveyed red-backed salamanders with a natural cover search method of transects nested within vegetation plots 1 year after logging. Abundance estimates corrected for detection probability were calculated from survey data with a binomial mixture model. Abundance estimates differed between study areas and were influenced by forest structural characteristics. Model selection was conducted using Akaike Information Criteria, corrected for over-dispersed data and small sample size (QAICc). We found no difference in abundance as a response to treatment as a whole, suggesting that all of the uneven-aged silvicultural systems evaluated can maintain salamander populations after harvest. However, abundance was tied to specific structural habitat attributes associated with study plots within treatments. The most parsimonious model of habitat covariates included site, relative density of overstory trees, and density of more-decayed and less-decayed downed CWD. Abundance responded positively to the density of downed, well-decayed CWD and negatively to the density of poorly decayed CWD and to overstory relative density. CWD volume was not a strong predictor of salamander abundance. We conclude that structural complexity enhancement and the two uneven-aged approaches maintained important microhabitat characteristics for red-backed salamander populations in the short term. Over the long-term, given decay processes as a determinant of biological availability, forestry practices such as SCE that enhance CWD availability and recruitment may result in associated population responses. ?? 2006 Elsevier B.V. All rights reserved.

Time-domain simulation of constitutive relations for nonlinear acoustics including relaxation for frequency power law attenuation media modeling

NASA Astrophysics Data System (ADS)

Jiménez, Noé; Camarena, Francisco; Redondo, Javier; Sánchez-Morcillo, Víctor; Konofagou, Elisa E.

2015-10-01

We report a numerical method for solving the constitutive relations of nonlinear acoustics, where multiple relaxation processes are included in a generalized formulation that allows the time-domain numerical solution by an explicit finite differences scheme. Thus, the proposed physical model overcomes the limitations of the one-way Khokhlov-Zabolotskaya-Kuznetsov (KZK) type models and, due to the Lagrangian density is implicitly included in the calculation, the proposed method also overcomes the limitations of Westervelt equation in complex configurations for medical ultrasound. In order to model frequency power law attenuation and dispersion, such as observed in biological media, the relaxation parameters are fitted to both exact frequency power law attenuation/dispersion media and also empirically measured attenuation of a variety of tissues that does not fit an exact power law. Finally, a computational technique based on artificial relaxation is included to correct the non-negligible numerical dispersion of the finite difference scheme, and, on the other hand, improve stability trough artificial attenuation when shock waves are present. This technique avoids the use of high-order finite-differences schemes leading to fast calculations. The present algorithm is especially suited for practical configuration where spatial discontinuities are present in the domain (e.g. axisymmetric domains or zero normal velocity boundary conditions in general). The accuracy of the method is discussed by comparing the proposed simulation solutions to one dimensional analytical and k-space numerical solutions.

Weakly-Correlated Nature of Ferromagnetism in Nonsymmorphic CrO2 Revealed by Bulk-Sensitive Soft-X-Ray ARPES

NASA Astrophysics Data System (ADS)

Bisti, F.; Rogalev, V. A.; Karolak, M.; Paul, S.; Gupta, A.; Schmitt, T.; Güntherodt, G.; Eyert, V.; Sangiovanni, G.; Profeta, G.; Strocov, V. N.

2017-10-01

Chromium dioxide CrO2 belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is that they act as a metal in one spin orientation and as a semiconductor or insulator in the opposite one. Despite numerous experimental and theoretical studies motivated by technologically important applications of this material in spintronics, its fundamental properties such as momentum-resolved electron dispersions and the Fermi surface have so far remained experimentally inaccessible because of metastability of its surface, which instantly reduces to amorphous Cr2O3 . In this work, we demonstrate that direct access to the native electronic structure of CrO2 can be achieved with soft-x-ray angle-resolved photoemission spectroscopy whose large probing depth penetrates through the Cr2O3 layer. For the first time, the electronic dispersions and Fermi surface of CrO2 are measured, which are fundamental prerequisites to solve the long debate on the nature of electronic correlations in this material. Since density functional theory augmented by a relatively weak local Coulomb repulsion gives an exhaustive description of our spectroscopic data, we rule out strong-coupling theories of CrO2 . Crucial for the correct interpretation of our experimental data in terms of the valence-band dispersions is the understanding of a nontrivial spectral response of CrO2 caused by interference effects in the photoemission process originating from the nonsymmorphic space group of the rutile crystal structure of CrO2 .

Numerical modeling for dilute and dense sprays

NASA Technical Reports Server (NTRS)

Chen, C. P.; Kim, Y. M.; Shang, H. M.; Ziebarth, J. P.; Wang, T. S.

1992-01-01

We have successfully implemented a numerical model for spray-combustion calculations. In this model, the governing gas-phase equations in Eulerian coordinate are solved by a time-marching multiple pressure correction procedure based on the operator-splitting technique. The droplet-phase equations in Lagrangian coordinate are solved by a stochastic discrete particle technique. In order to simplify the calculation procedure for the circulating droplets, the effective conductivity model is utilized. The k-epsilon models are utilized to characterize the time and length scales of the gas phase in conjunction with turbulent modulation by droplets and droplet dispersion by turbulence. This method entails random sampling of instantaneous gas flow properties and the stochastic process requires a large number of computational parcels to produce the satisfactory dispersion distributions even for rather dilute sprays. Two major improvements in spray combustion modelings were made. Firstly, we have developed a probability density function approach in multidimensional space to represent a specific computational particle. Secondly, we incorporate the Taylor Analogy Breakup (TAB) model for handling the dense spray effects. This breakup model is based on the reasonable assumption that atomization and drop breakup are indistinguishable processes within a dense spray near the nozzle exit. Accordingly, atomization is prescribed by injecting drops which have a characteristic size equal to the nozzle exit diameter. Example problems include the nearly homogeneous and inhomogeneous turbulent particle dispersion, and the non-evaporating, evaporating, and burning dense sprays. Comparison with experimental data will be discussed in detail.

Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules

NASA Astrophysics Data System (ADS)

Andriichenko, N. N.; Ermilov, A. Yu.

2013-08-01

The optimum version of the DFT-D class of methods (BHHLYP-D2, 6-31G*) is chosen to describe binding in a Xe-phenol system with the aim of subsequent KM/MM calculations for complex Xe-containing protein systems. It is shown that the stability of the Xe-phenol system is due to weak dispersion interactions not described in conventional approaches using the density functional. The MP2 approach using the (aug)-cc-pVTZ basis and Stuttgart pseudopotential, which yield the best reproduction of the characteristics of a Xe2 xenon dimer, is chosen as the reference standard. It is noted that the 2010 DFT-D3 methods underestimate the binding energy by a factor of nearly three, while DFT methods without dispersion corrections do not reproduce the stability of Xe2 and Xe-phenol systems. It is found that in the best version of calculations, BHHLYP-D2, the binding energy in Xe-phenol complex is estimated to be 2.7 kcal/mol versus the 3.1 kcal/mol found using the comparative approach. It is concluded that BHHLYP-D2 adequately reproduces the difference between the two conformers of the Xe-phenol complex and trend toward an increase in binding energy in the series of aromatic amino acids (phenylalanine, tyrosine, and tryptophan). DFT-D can also indicate the existence of excess conformers that are missing in systems according to more precise descriptions (MP2/(aug)-cc-pVTZ).

Quantifying the pattern of microbial cell dispersion, density and clustering on surfaces of differing chemistries and topographies using multifractal analysis.

PubMed

Wickens, David; Lynch, Stephen; West, Glen; Kelly, Peter; Verran, Joanna; Whitehead, Kathryn A

2014-09-01

The effects of surface topography on bacterial distribution across a surface are of extreme importance when designing novel, hygienic or antimicrobial surface coatings. The majority of methods that are deployed to describe the pattern of cell dispersion, density and clustering across surfaces are currently qualitative. This paper presents a novel application of multifractal analysis to quantitatively measure these factors using medically relevant microorganisms (Staphylococcus aureus or Staphylococcus epidermidis). Surfaces (medical grade 316 stainless steel) and coatings (Ti-ZrN, Ti-ZrN/6.0%Ag, Ti-ZrN/15.6%Ag, TiZrN/24.7%Ag) were used in microbiological retention assays. Results demonstrated that S. aureus displayed a more heterogeneous cell dispersion (∆αAS<1) whilst the dispersion of S. epidermidis was more symmetric and homogeneous (∆αAS≥1). Further, although the surface topography and chemistry had an effect on cell dispersion, density and clustering, the type of bonding that occurred at the surface interface was also important. Both types of cells were influenced by both surface topographical and chemical effects; however, S. aureus was influenced marginally more by surface chemistry whilst S. epidermidis cells was influenced marginally more by surface topography. Thus, this effect was bacterially species specific. The results demonstrate that multifractal analysis is a method that can be used to quantitatively analyse the cell dispersion, density and clustering of retained microorganisms on surfaces. Using quantitative descriptors has the potential to aid the understanding the effect of surface properties on the production of hygienic and antimicrobial coatings. Copyright © 2014 Elsevier B.V. All rights reserved.

High density dispersion fuel

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

Hofman, G.L.

1996-09-01

A fuel development campaign that results in an aluminum plate-type fuel of unlimited LEU burnup capability with an uranium loading of 9 grams per cm{sup 3} of meat should be considered an unqualified success. The current worldwide approved and accepted highest loading is 4.8 g cm{sup {minus}3} with U{sub 3}Si{sub 2} as fuel. High-density uranium compounds offer no real density advantage over U{sub 3}Si{sub 2} and have less desirable fabrication and performance characteristics as well. Of the higher-density compounds, U{sub 3}Si has approximately a 30% higher uranium density but the density of the U{sub 6}X compounds would yield the factormore » 1.5 needed to achieve 9 g cm{sup {minus}3} uranium loading. Unfortunately, irradiation tests proved these peritectic compounds have poor swelling behavior. It is for this reason that the authors are turning to uranium alloys. The reason pure uranium was not seriously considered as a dispersion fuel is mainly due to its high rate of growth and swelling at low temperatures. This problem was solved at least for relatively low burnup application in non-dispersion fuel elements with small additions of Si, Fe, and Al. This so called adjusted uranium has nearly the same density as pure {alpha}-uranium and it seems prudent to reconsider this alloy as a dispersant. Further modifications of uranium metal to achieve higher burnup swelling stability involve stabilization of the cubic {gamma} phase at low temperatures where normally {alpha} phase exists. Several low neutron capture cross section elements such as Zr, Nb, Ti and Mo accomplish this in various degrees. The challenge is to produce a suitable form of fuel powder and develop a plate fabrication procedure, as well as obtain high burnup capability through irradiation testing.« less

Deficits in Neurite Density Underlie White Matter Structure Abnormalities in First-Episode Psychosis.

PubMed

Rae, Charlotte L; Davies, Geoff; Garfinkel, Sarah N; Gabel, Matt C; Dowell, Nicholas G; Cercignani, Mara; Seth, Anil K; Greenwood, Kathryn E; Medford, Nick; Critchley, Hugo D

2017-11-15

Structural abnormalities across multiple white matter tracts are recognized in people with early psychosis, consistent with dysconnectivity as a neuropathological account of symptom expression. We applied advanced neuroimaging techniques to characterize microstructural white matter abnormalities for a deeper understanding of the developmental etiology of psychosis. Thirty-five first-episode psychosis patients, and 19 healthy controls, participated in a quantitative neuroimaging study using neurite orientation dispersion and density imaging, a multishell diffusion-weighted magnetic resonance imaging technique that distinguishes white matter fiber arrangement and geometry from changes in neurite density. Fractional anisotropy (FA) and mean diffusivity images were also derived. Tract-based spatial statistics compared white matter structure between patients and control subjects and tested associations with age, symptom severity, and medication. Patients with first-episode psychosis had lower regional FA in multiple commissural, corticospinal, and association tracts. These abnormalities predominantly colocalized with regions of reduced neurite density, rather than aberrant fiber bundle arrangement (orientation dispersion index). There was no direct relationship with active symptoms. FA decreased and orientation dispersion index increased with age in patients, but not control subjects, suggesting accelerated effects of white matter geometry change. Deficits in neurite density appear fundamental to abnormalities in white matter integrity in early psychosis. In the first application of neurite orientation dispersion and density imaging in psychosis, we found that processes compromising axonal fiber number, density, and myelination, rather than processes leading to spatial disruption of fiber organization, are implicated in the etiology of psychosis. This accords with a neurodevelopmental origin of aberrant brain-wide structural connectivity predisposing individuals to psychosis. Copyright © 2017 Society of Biological Psychiatry. All rights reserved.

CORRECTING FOR INTERSTELLAR SCATTERING DELAY IN HIGH-PRECISION PULSAR TIMING: SIMULATION RESULTS

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

Palliyaguru, Nipuni; McLaughlin, Maura; Stinebring, Daniel

2015-12-20

Light travel time changes due to gravitational waves (GWs) may be detected within the next decade through precision timing of millisecond pulsars. Removal of frequency-dependent interstellar medium (ISM) delays due to dispersion and scattering is a key issue in the detection process. Current timing algorithms routinely correct pulse times of arrival (TOAs) for time-variable delays due to cold plasma dispersion. However, none of the major pulsar timing groups correct for delays due to scattering from multi-path propagation in the ISM. Scattering introduces a frequency-dependent phase change in the signal that results in pulse broadening and arrival time delays. Any methodmore » to correct the TOA for interstellar propagation effects must be based on multi-frequency measurements that can effectively separate dispersion and scattering delay terms from frequency-independent perturbations such as those due to a GW. Cyclic spectroscopy, first described in an astronomical context by Demorest (2011), is a potentially powerful tool to assist in this multi-frequency decomposition. As a step toward a more comprehensive ISM propagation delay correction, we demonstrate through a simulation that we can accurately recover impulse response functions (IRFs), such as those that would be introduced by multi-path scattering, with a realistic signal-to-noise ratio (S/N). We demonstrate that timing precision is improved when scatter-corrected TOAs are used, under the assumptions of a high S/N and highly scattered signal. We also show that the effect of pulse-to-pulse “jitter” is not a serious problem for IRF reconstruction, at least for jitter levels comparable to those observed in several bright pulsars.« less

Phenology and density-dependent dispersal predict patterns of mountain pine beetle (Dendroctonus ponderosae) impact

Treesearch

James A. Powell; Barbara J. Bentz

2014-01-01

For species with irruptive population behavior, dispersal is an important component of outbreak dynamics. We developed and parameterized a mechanistic model describing mountain pine beetle (Dendroctonus ponderosae Hopkins) population demographics and dispersal across a landscape. Model components include temperature-dependent phenology, host tree colonization...

Stages and Spatial Scales of Recruitment Limitation in Southern Appalachain Forests

Treesearch

James S. Clark; Eric Macklin; Leslie Wood

1998-01-01

Recruitment limitation of tree population dynamics is poorly understood, because fecundity and dispersal are difficult to characterize in closed stands. We present an approach that estimates seed production and dispersal under closed canopies and four limitations on recruitment: tree density and location, fecundity, seed dispersal, and establishment. Consistent...

Distribution of western juniper seeds across an ecotone and implications for seed dispersal processes

USDA-ARS?s Scientific Manuscript database

Western juniper forests have been the focus of extensive research and management due to range expansion and infilling that began over a century ago. Understanding juniper seed dispersal is vital to identifying processes behind increases in density and range. Dispersal of Juniperus seeds has generall...

Density Waves in Saturn's Rings from Cassini Radio Occultations

NASA Astrophysics Data System (ADS)

French, R. G.; Rappaport, N. J.; Marouf, E. A.; McGhee, C. A.

2005-12-01

The Cassini Radio Science Team conducted a set of optimized diametric occultations by Saturn and its rings from May to September 2005, providing 11 separate probes of Saturn's ionosphere and atmosphere, and 12 optical depth profiles of the complete ring system. Each event was observed by the stations of the Deep Space Net (DSN) at three radio frequencies (S, X, Ka bands, with corresponding wavelengths of ? = 13, 3.6, and 0.9 cm). Very accurate pointing by the spacecraft and ground antennas resulted in stable baseline signal levels, and the relatively large ring opening angle (B=19-25°) permitted us to probe even quite dense ring regions with excellent SNR. The RSS occultation technique enables us to recover very fine detailed radial structure by correcting for diffraction effects. Multiple occultation chords, covering a variety of ring longitudes and ring opening angles, reveal the structure of the rings in remarkable detail, including density and bending waves, satellite wakes, and subtle variations at the 100-m radius scale. Janus and Epimetheus are responsible for a particularly rich set of density waves, and their coorbital interactions result in a complex interplay of time-variable ring structure over the 8-year libration period of the two satellites. We compare the first-order 2:1, 4:3, 5:4, and 6:5 coorbital density waves from multiple occultation chords to linear density wave models based on a dynamical model of the orbital exchange between the moons. From the observed dispersion relation of the wave crests, we infer the surface mass density and eccentricity gradient of particle streamlines, and match the detailed shapes of the wave crests using a non-linear analysis. Second-order coorbital features are also evident, and there are even hints of third-order density waves in the high SNR radio occultation data.

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

Jee, I.; Komatsu, E.; Suyu, S.H., E-mail: ijee@mpa-garching.mpg.de, E-mail: komatsu@mpa-garching.mpg.de, E-mail: suyu@asiaa.sinica.edu.tw

The distance-redshift relation plays a fundamental role in constraining cosmological models. In this paper, we show that measurements of positions and time delays of strongly lensed images of a background galaxy, as well as those of the velocity dispersion and mass profile of a lens galaxy, can be combined to extract the angular diameter distance of the lens galaxy. Physically, as the velocity dispersion and the time delay give a gravitational potential (GM/r) and a mass (GM) of the lens, respectively, dividing them gives a physical size (r) of the lens. Comparing the physical size with the image positions ofmore » a lensed galaxy gives the angular diameter distance to the lens. A mismatch between the exact locations at which these measurements are made can be corrected by measuring a local slope of the mass profile. We expand on the original idea put forward by Paraficz and Hjorth, who analyzed singular isothermal lenses, by allowing for an arbitrary slope of a power-law spherical mass density profile, an external convergence, and an anisotropic velocity dispersion. We find that the effect of external convergence cancels out when dividing the time delays and velocity dispersion measurements. We derive a formula for the uncertainty in the angular diameter distance in terms of the uncertainties in the observables. As an application, we use two existing strong lens systems, B1608+656 (z{sub L}=0.6304) and RXJ1131−1231 (z{sub L}=0.295), to show that the uncertainty in the inferred angular diameter distances is dominated by that in the velocity dispersion, σ{sup 2}, and its anisotropy. We find that the current data on these systems should yield about 16% uncertainty in D{sub A} per object. This improves to 13% when we measure σ{sup 2} at the so-called sweet-spot radius. Achieving 7% is possible if we can determine σ{sup 2} with 5% precision.« less

System level electrochemical principles

NASA Technical Reports Server (NTRS)

Thaller, L. H.

1985-01-01

The traditional electrochemical storage concepts are difficult to translate into high power, high voltage multikilowatt storage systems. The increased use of electronics, and the use of electrochemical couples that minimize the difficulties associated with the corrective measures to reduce the cell to cell capacity dispersion were adopted by battery technology. Actively cooled bipolar concepts are described which represent some attractive alternative system concepts. They are projected to have higher energy densities lower volumes than current concepts. They should be easier to scale from one capacity to another and have a closer cell to cell capacity balance. These newer storage system concepts are easier to manage since they are designed to be a fully integrated battery. These ideas are referred to as system level electrochemistry. The hydrogen-oxygen regenerative fuel cells (RFC) is probably the best example of the integrated use of these principles.

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

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

Kawanishi, Sakiko, E-mail: s-kawa@tagen.tohoku.ac.jp; Mizoguchi, Teruyasu

2016-05-07

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

Lattice Boltzmann model for three-phase viscoelastic fluid flow

NASA Astrophysics Data System (ADS)

Xie, Chiyu; Lei, Wenhai; Wang, Moran

2018-02-01

A lattice Boltzmann (LB) framework is developed for simulation of three-phase viscoelastic fluid flows in complex geometries. This model is based on a Rothman-Keller type model for immiscible multiphase flows which ensures mass conservation of each component in porous media even for a high density ratio. To account for the viscoelastic effects, the Maxwell constitutive relation is correctly introduced into the momentum equation, which leads to a modified lattice Boltzmann evolution equation for Maxwell fluids by removing the normal but excess viscous term. Our simulation tests indicate that this excess viscous term may induce significant errors. After three benchmark cases, the displacement processes of oil by dispersed polymer are studied as a typical example of three-phase viscoelastic fluid flow. The results show that increasing either the polymer intrinsic viscosity or the elastic modulus will enhance the oil recovery.

Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione

NASA Astrophysics Data System (ADS)

Avdović, Edina H.; Milenković, Dejan; Dimitrić Marković, Jasmina M.; Đorović, Jelena; Vuković, Nenad; Vukić, Milena D.; Jevtić, Verica V.; Trifunović, Srećko R.; Potočňák, Ivan; Marković, Zoran

2018-04-01

The experimental and theoretical investigations of structure of the 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione were performed. X-ray structure analysis and spectroscopic methods (FTIR and FT-Raman, 1H and 13C NMR), along with the density functional theory calculations (B3LYP functional with empirical dispersion corrections D3BJ in combination with the 6-311 + G(d,p) basis set), were used in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out to identify the potency of inhibition of the title molecule against human's Ubiquinol-Cytochrome C Reductase Binding Protein (UQCRB) and Methylenetetrahydrofolate reductase (MTHFR). The inhibition activity was obtained for ten conformations of ligand inside the proteins.

DFT STUDY OF CO AND NO ADSORPTION ON BORON NITRIDE (BN)n = 3 - 5 NANOCLUSTERS

NASA Astrophysics Data System (ADS)

Zahedi, Ehsan; Pangh, Abdolhakim; Ghorbanpour, Hamed

2015-11-01

Interaction of CO and NO molecules by different orientations on (BN)n=3-5 clusters have been studied at the B3LYP/6-311+G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new sigma bond between the gas and (BN)3 cluster, atom in molecules (AIM) results, density of states spectrums (DOS), molecular electrostatic potential (MEP) surfaces, and visualization of wave function of molecular orbitals in the nearest bonding regions to the Fermi level have confirmed that adsorption of CO by carbon end atom, and NO by nitrogen end atom is covalent in nature, so that the charge transfer is occurred from gas molecule to the cluster.

MEASUREMENT OF MOTION CORRECTED WIND VELOCITY USING AN AEROSTAT LOFTED SONIC ANEMOMETER

EPA Science Inventory

An aerostat-lofted, sonic anemometer was used to determine instantaneous 3 dimensional wind velocities at altitudes relevant to fire plume dispersion modeling. An integrated GPS, inertial measurement unit, and attitude heading and reference system corrected the wind data for th...

Absolute distance measurement with correction of air refractive index by using two-color dispersive interferometry.

PubMed

Wu, Hanzhong; Zhang, Fumin; Liu, Tingyang; Li, Jianshuang; Qu, Xinghua

2016-10-17

Two-color interferometry is powerful for the correction of the air refractive index especially in the turbulent air over long distance, since the empirical equations could introduce considerable measurement uncertainty if the environmental parameters cannot be measured with sufficient precision. In this paper, we demonstrate a method for absolute distance measurement with high-accuracy correction of air refractive index using two-color dispersive interferometry. The distances corresponding to the two wavelengths can be measured via the spectrograms captured by a CCD camera pair in real time. In the long-term experiment of the correction of air refractive index, the experimental results show a standard deviation of 3.3 × 10^-8 for 12-h continuous measurement without the precise knowledge of the environmental conditions, while the variation of the air refractive index is about 2 × 10^-6. In the case of absolute distance measurement, the comparison with the fringe counting interferometer shows an agreement within 2.5 μm in 12 m range.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Conservation value of clustered housing developments.

PubMed

Lenth, Buffy A; Knight, Richard L; Gilgert, Wendell C

2006-10-01

Traditionally, exurban lands in Colorado have been subdivided into a grid of parcels ranging from 2 to 16 ha. From an ecological perspective, this dispersed pattern of development effectively maximizes the individual influence of each home on the land. Clustered housing developments, designed to maximize open space, are assumed to benefit plant and wildlife communities of conservation interest. They have become a popular alternative for rural development despite the lack of empirical evidence demonstrating their conservation benefits. To better inform rural land-use planning, we evaluated clustered housing developments by comparing their spatial pattern with that of dispersed housing developments and by comparing their conservation value with that of both dispersed housing developments and undeveloped areas in Boulder County, Colorado. We used four indicators to assess conservation value: (1) densities of songbirds, (2) nest density and survival of ground-nesting birds, (3) presence of mammals, and (4) percent cover and proportion of native and non-native plant species. Clustered and dispersed housing developments did not differ on the majority of variables we examined. Both types of housing development had significantly higher densities of non-native and human-commensal species and significantly lower densities of native and human-sensitive species than undeveloped areas. More rigorous ecological guidelines and planning on a regional scale may help create clustered developments with higher conservation value.

Seed dispersal of the Australian cycad Macrozamia miquelii (Zamiaceae): are cycads megafauna-dispersed "grove forming" plants?

PubMed

Hall, John A; Walter, Gimme H

2013-06-01

Plants that invest in large, heavy seeds and colorful, fleshy fruits or analogous structures seem adapted for dispersal by large vertebrates. Some such plants, like Australian cycads in the genus Macrozamia, do not disperse well, which could be explained by seed-dispersal relationships with megafauna that are rare or extinct in contemporary ecosystems. Such plants provide an opportunity to investigate the ecological consequences of low seed-dispersal distances. • We investigated seed dispersal of Macrozamia miquelii in Central Queensland by tracking the fate of marked seeds, identifying the dispersal fauna and quantifying population demography and spatial structure. • We found that 70-100% of marked seeds remained within 1 m of maternal females (cycads are dioecious). Of the 812 seeds recovered (from 840 originally marked) only 24 dispersed >1 m from maternal females, the greatest observed dispersal being 5 m. We found an average of 2.2 seedlings and 0.7 juveniles within 1.5 m of mature females, which suggests that most seeds that remain in the vicinity of maternal females perish. Within-stand densities ranged between 1000 and 5000 plants/ha. The brushtail possum Trichosurus vulpecula was the only animal observed to move the seeds. • Macrozamia are adapted for dispersal by megafauna that are rare or absent in contemporary ecosystems. We argue that Macrozamia are "grove forming" plants that derive ecological benefit from existing as high-density, spatially discrete populations, the function of megafaunal dispersal adaptations being the infrequent dispersal of seeds en masse to establish new such groves in the landscape.

Membrane adaptive optics

NASA Astrophysics Data System (ADS)

Marker, Dan K.; Wilkes, James M.; Ruggiero, Eric J.; Inman, Daniel J.

2005-08-01

An innovative adaptive optic is discussed that provides a range of capabilities unavailable with either existing, or newly reported, research devices. It is believed that this device will be inexpensive and uncomplicated to construct and operate, with a large correction range that should dramatically relax the static and dynamic structural tolerances of a telescope. As the areal density of a telescope primary is reduced, the optimal optical figure and the structural stiffness are inherently compromised and this phenomenon will require a responsive, range-enhanced wavefront corrector. In addition to correcting for the aberrations in such innovative primary mirrors, sufficient throw remains to provide non-mechanical steering to dramatically improve the Field of regard. Time dependent changes such as thermal disturbances can also be accommodated. The proposed adaptive optic will overcome some of the issues facing conventional deformable mirrors, as well as current and proposed MEMS-based deformable mirrors and liquid crystal based adaptive optics. Such a device is scalable to meter diameter apertures, eliminates high actuation voltages with minimal power consumption, provides long throw optical path correction, provides polychromatic dispersion free operation, dramatically reduces the effects of adjacent actuator influence, and provides a nearly 100% useful aperture. This article will reveal top-level details of the proposed construction and include portions of a static, dynamic, and residual aberration analysis. This device will enable certain designs previously conceived by visionaries in the optical community.

Precision laser surveying instrument using atmospheric turbulence compensation by determining the absolute displacement between two laser beam components

DOEpatents

Veligdan, James T.

1993-01-01

Atmospheric effects on sighting measurements are compensated for by adjusting any sighting measurements using a correction factor that does not depend on atmospheric state conditions such as temperature, pressure, density or turbulence. The correction factor is accurately determined using a precisely measured physical separation between two color components of a light beam (or beams) that has been generated using either a two-color laser or two lasers that project different colored beams. The physical separation is precisely measured by fixing the position of a short beam pulse and measuring the physical separation between the two fixed-in-position components of the beam. This precisely measured physical separation is then used in a relationship that includes the indexes of refraction for each of the two colors of the laser beam in the atmosphere through which the beam is projected, thereby to determine the absolute displacement of one wavelength component of the laser beam from a straight line of sight for that projected component of the beam. This absolute displacement is useful to correct optical measurements, such as those developed in surveying measurements that are made in a test area that includes the same dispersion effects of the atmosphere on the optical measurements. The means and method of the invention are suitable for use with either single-ended systems or a double-ended systems.

Non-Axisymmetric Line Driven Disc Winds II - Full Velocity Gradient

NASA Astrophysics Data System (ADS)

Dyda, Sergei; Proga, Daniel

2018-05-01

We study non-axisymetric features of 3D line driven winds in the Sobolev approximation, where the optical depth is calculated using the full velocity gradient. We find that non-axisymmetric density features, so called clumps, form primarily at the base of the wind on super-Sobolev length scales. The density of clumps differs by a factor of ˜3 from the azimuthal average, the magnitude of their velocity dispersion is comparable to the flow velocity and they produce ˜20% variations in the column density. Clumps may be observable because differences in density produce enhancements in emission and absorption profiles or through their velocity dispersion which enhances line broadening.

Importance of network density of nanotube: Effect on nitrogen dioxide gas sensing by solid state resistive sensor

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

Mishra, Prabhash; Grachyova, D. V.; Moskalenko, A. S.

2016-04-13

Dispersion of single-walled carbon nanotubes (SWCNTs) is an established fact, however, its effect on toxic gas sensing for the development of solid state resistive sensor was not well reported. In this report, the dispersion quality of SWCNTs has been investigated and improved, and this well-dispersed SWCNTs network was used for sensor fabrication to monitor nitrogen dioxide gas. Ultraviolet (UV)-visible spectroscopic studies shows the strength of SWNTs dispersion and scanning electron microscopy (SEM) imaging provides the morphological properties of the sensor device. In this gas sensor device, two sets of resistive type sensors were fabricated that consisting of a pair ofmore » interdigitated electrodes (IDEs) using dielectrophoresis technique with different SWCNTs network density. With low-density SWCNTs networks, this fabricated sensor exhibits a high response for nitrogen dioxide sensing. The sensing of nitrogen dioxide is mainly due to charge transfer from absorbed molecules to sidewalls of nanotube and tube-tube screening acting a major role for the transport properties of charge carriers.« less

Cure characteristics, crosslink density and degree of filler dispersion of kaolin-filled natural rubber compounds in the presence of alkanolamide

NASA Astrophysics Data System (ADS)

Surya, I.; Hayeemasae, N.; Ginting, M.

2018-03-01

The effects of alkanolamide (ALK) addition on cure characteristics, crosslink density and degree of filler dispersion of kaolin-filled natural rubber (NR) compounds were investigated. The kaolin filler was incorporated into NR compounds with a fixed loading, 30.0 phr. The ALK was prepared from Refined Bleached Deodorized Palm Stearin (RBDPS), a waste product of cooking oil production, and diethanolamine. The ALK is an oily material and added into the filled NR compounds as a rubber additive at different loadings, 0.0, 3.0, 5.0 and 7.0. The kaolin-filled NR compounds with and without ALK were vulcanized using a semi-efficient vulcanization system. It was found that ALK decreased the scorch and cure times and improved filler dispersion of the kaolin-filled NR compounds. The higher the ALK loading, the shorter were the scorch and cure times. It was also found that ALK increased the crosslink density of kaolin-filled NR compound up to 5.0 phr of loading. Due to its oily properties, The ALK acted as an internal plasticizer which decreased the minimum torque and improved the degree of kaolin dispersion in NR phases. The higher the ALK loading; the lower the minimum torque and better the filler dispersion.

Compact energy dispersive X-ray microdiffractometer for diagnosis of neoplastic tissues

NASA Astrophysics Data System (ADS)

Sosa, C.; Malezan, A.; Poletti, M. E.; Perez, R. D.

2017-08-01

An energy dispersive X-ray microdiffractometer with capillary optics has been developed for characterizing breast cancer. The employment of low divergence capillary optics helps to reduce the setup size to a few centimeters, while providing a lateral spatial resolution of 100 μm. The system angular calibration and momentum transfer resolution were assessed by a detailed study of a polycrystalline reference material. The performance of the system was tested by means of the analysis of tissue-equivalent samples previously characterized by conventional X-ray diffraction. In addition, a simplified correction model for an appropriate comparison of the diffraction spectra was developed and validated. Finally, the system was employed to evaluate normal and neoplastic human breast samples, in order to determine their X-ray scatter signatures. The initial results indicate that the use of this compact energy dispersive X-ray microdiffractometer combined with a simplified correction procedure is able to provide additional information to breast cancer diagnosis.

Temperature dependent structural and vibrational properties of liquid indium

NASA Astrophysics Data System (ADS)

Patel, A. B.; Bhatt, N. K.

2018-05-01

The influence of the temperature effect on both the structure factor and the phonon dispersion relation of liquid indium have been investigated by means of pseudopotential theory. The Percus-Yevick Hard Sphere reference system is applied to describe the structural calculation. The effective electron-ion interaction is explained by using modified empty core potential due to Hasegawa et al. along with a local field correction function due to Ichimaru-Utsumi (IU). The temperature dependence of pair potential needed at higher temperatures was achieved by multiplying the damping factor exp(- π/kBT2k F r ) in the pair potential. Very close agreement of static structure factor, particularly, at elevated temperatures confirms the validity of the local potential. A positive dispersion is found in low-q region and the correct trend of phonon dispersion branches like the experimental; shows all broad features of collective excitations in liquid metals.

Corrective Action Decision Document/Closure Report for Corrective Action Unit 571: Area 9 Yucca Flat Plutonium Dispersion Sites, Nevada National Security Site, Nevada, Revision 0

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

Matthews, Patrick

2014-08-01

The purpose of this CADD/CR is to provide documentation and justification that no further corrective action is needed for the closure of CAU 571 based on the implementation of corrective actions. This includes a description of investigation activities, an evaluation of the data, and a description of corrective actions that were performed. The CAIP provides information relating to the scope and planning of the investigation. Therefore, that information will not be repeated in this document.

Are CO Observations of Interstellar Clouds Tracing the H2?

NASA Astrophysics Data System (ADS)

Federrath, Christoph; Glover, S. C. O.; Klessen, R. S.; Mac Low, M.

2010-01-01

Interstellar clouds are commonly observed through the emission of rotational transitions from carbon monoxide (CO). However, the abundance ratio of CO to molecular hydrogen (H2), which is the most abundant molecule in molecular clouds is only about 10-4. This raises the important question of whether the observed CO emission is actually tracing the bulk of the gas in these clouds, and whether it can be used to derive quantities like the total mass of the cloud, the gas density distribution function, the fractal dimension, and the velocity dispersion--size relation. To evaluate the usability and accuracy of CO as a tracer for H2 gas, we generate synthetic observations of hydrodynamical models that include a detailed chemical network to follow the formation and photo-dissociation of H2 and CO. These three-dimensional models of turbulent interstellar cloud formation self-consistently follow the coupled thermal, dynamical and chemical evolution of 32 species, with a particular focus on H2 and CO (Glover et al. 2009). We find that CO primarily traces the dense gas in the clouds, however, with a significant scatter due to turbulent mixing and self-shielding of H2 and CO. The H2 probability distribution function (PDF) is well-described by a log-normal distribution. In contrast, the CO column density PDF has a strongly non-Gaussian low-density wing, not at all consistent with a log-normal distribution. Centroid velocity statistics show that CO is more intermittent than H2, leading to an overestimate of the velocity scaling exponent in the velocity dispersion--size relation. With our systematic comparison of H2 and CO data from the numerical models, we hope to provide a statistical formula to correct for the bias of CO observations. CF acknowledges financial support from a Kade Fellowship of the American Museum of Natural History.

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

NASA Astrophysics Data System (ADS)

Kohanoff, Jorge; Pinilla, Carlos; Youngs, Tristan G. A.; Artacho, Emilio; Soler, José M.

2011-10-01

The role of dispersion or van de Waals (VDW) interactions in imidazolium-based room-temperature ionic liquids is studied within the framework of density functional theory, using a recently developed non-empirical functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401], as efficiently implemented in the SIESTA code [G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102]. We present results for the equilibrium structure and lattice parameters of several crystalline phases, finding a general improvement with respect to both the local density (LDA) and the generalized gradient approximations (GGA). Similar to other systems characterized by VDW bonding, such as rare gas and benzene dimers as well as solid argon, equilibrium distances and volumes are consistently overestimated by ≈7%, compared to -11% within LDA and 11% within GGA. The intramolecular geometries are retained, while the intermolecular distances and orientations are significantly improved relative to LDA and GGA. The quality is superior to that achieved with tailor-made empirical VDW corrections ad hoc [M. G. Del Pópolo, C. Pinilla, and P. Ballone, J. Chem. Phys. 126, 144705 (2007), 10.1063/1.2715571]. We also analyse the performance of an optimized version of this non-empirical functional, where the screening properties of the exchange have been tuned to reproduce high-level quantum chemical calculations [J. Klimes, D. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 074203 (2010), 10.1088/0953-8984/22/7/074203]. The results for solids are even better with volumes and geometries reproduced within 2% of experimental data. We provide some insight into the issue of polymorphism of [bmim][Cl] crystals, and we present results for the geometry and energetics of [bmim][Tf] and [mmim][Cl] neutral and charged clusters, which validate the use of empirical force fields.

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Fernández-Perea, Ricardo; Madzharova, Fani

2016-06-28

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet thismore » challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.« less

Energy hyperspace for stacking interaction in AU/AU dinucleotide step: Dispersion-corrected density functional theory study.

PubMed

Mukherjee, Sanchita; Kailasam, Senthilkumar; Bansal, Manju; Bhattacharyya, Dhananjay

2014-01-01

Double helical structures of DNA and RNA are mostly determined by base pair stacking interactions, which give them the base sequence-directed features, such as small roll values for the purine-pyrimidine steps. Earlier attempts to characterize stacking interactions were mostly restricted to calculations on fiber diffraction geometries or optimized structure using ab initio calculations lacking variation in geometry to comment on rather unusual large roll values observed in AU/AU base pair step in crystal structures of RNA double helices. We have generated stacking energy hyperspace by modeling geometries with variations along the important degrees of freedom, roll, and slide, which were chosen via statistical analysis as maximally sequence dependent. Corresponding energy contours were constructed by several quantum chemical methods including dispersion corrections. This analysis established the most suitable methods for stacked base pair systems despite the limitation imparted by number of atom in a base pair step to employ very high level of theory. All the methods predict negative roll value and near-zero slide to be most favorable for the purine-pyrimidine steps, in agreement with Calladine's steric clash based rule. Successive base pairs in RNA are always linked by sugar-phosphate backbone with C3'-endo sugars and this demands C1'-C1' distance of about 5.4 Å along the chains. Consideration of an energy penalty term for deviation of C1'-C1' distance from the mean value, to the recent DFT-D functionals, specifically ωB97X-D appears to predict reliable energy contour for AU/AU step. Such distance-based penalty improves energy contours for the other purine-pyrimidine sequences also. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 107-120, 2014. Copyright © 2013 Wiley Periodicals, Inc.

B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

PubMed Central

Barone, Giampaolo; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

2013-01-01

We have computationally investigated the structure and stability of all 16 combinations of two out of the four natural DNA bases A, T, G and C in a di-2′-deoxyribonucleoside-monophosphate model DNA strand as well as in 10 double-strand model complexes thereof, using dispersion-corrected density functional theory (DFT-D). Optimized geometries with B-DNA conformation were obtained through the inclusion of implicit water solvent and, in the DNA models, of sodium counterions, to neutralize the negative charge of the phosphate groups. The results obtained allowed us to compare the relative stability of isomeric single and double strands. Moreover, the energy of the Watson–Crick pairing of complementary single strands to form double-helical structures was calculated. The latter furnished the following increasing stability trend of the double-helix formation energy: d(TpA)2

Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations.

PubMed

Fischer, Michael

2015-10-14

The chabazite-type silicoaluminophosphate SAPO-34 is a promising adsorbent for applications in thermal energy storage using water adsorption-desorption cycles. In order to develop a microscopic understanding of the impact of local heterogeneities and defects on the water adsorption properties, the interaction of different models of SAPO-34 with water was studied using dispersion-corrected density-functional theory (DFT-D) calculations. In addition to SAPO-34 with isolated silicon atoms, the calculations considered models incorporating two types of heterogeneities (silicon islands, aluminosilicate domains), and two defect-containing (partially and fully desilicated) systems. DFT-D optimisations were performed for systems with small amounts of adsorbed water, in which all H2O molecules can interact with framework protons, and systems with large amounts of adsorbed water (30 H2O molecules per unit cell). At low loadings, the host-guest interaction energy calculated for SAPO-34 with isolated Si atoms amounts to approximately -90 kJ mol(-1). While the presence of local heterogeneities leads to the creation of some adsorption sites that are energetically slightly more favourable, the interaction strength is drastically reduced in systems with defects. At high water loadings, energies in the range of -70 kJ mol(-1) are obtained for all models. The DFT-D interaction energies are in good agreement with experimentally measured heats of water adsorption. A detailed analysis of the equilibrium structures was used to gain insights into the binding modes at low coverages, and to assess the extent of framework deprotonation and changes in the coordination environment of aluminium atoms at high water loadings.

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

NASA Astrophysics Data System (ADS)

de Lara-Castells, María Pilar; Fernández-Perea, Ricardo; Madzharova, Fani; Voloshina, Elena

2016-06-01

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.

Molecular dynamics simulation study of the structure of poly(ethylene oxide) brushes on nonpolar surfaces in aqueous solution.

PubMed

Bedrov, Dmitry; Smith, Grant D

2006-07-04

The structure of poly(ethylene oxide) (PEO, M(w) = 526) brushes of various grafting density (sigma) on nonpolar graphite and hydrophobic (oily) surfaces in aqueous solution has been studied using atomistic molecular dynamics simulations. Additionally, the influence of PEO-surface interactions on the brush structure was investigated by systematically reducing the strength of the (dispersion) attraction between PEO and the surfaces. PEO chains were found to adsorb strongly to the graphite surface due primarily to the relative strength of dispersion interactions between PEO and the atomically dense graphite compared to those between water and graphite. For the oily surface, PEO-surface and water-surface dispersion interactions are much weaker, greatly reducing the energetic driving force for PEO adsorption. This reduction is mediated to some extent by a hydrophobic driving force for PEO adsorption on the oily surface. Reduction in the strength of PEO-surface attraction results in reduced adsorption of PEO for both surfaces, with the effect being much greater for the graphite surface where the strong PEO-surface dispersion interactions dominate. At high grafting density (sigma approximately 1/R(g)(2)), the PEO density profiles exhibited classical brush behavior and were largely independent of the strength of the PEO-surface interaction. With decreasing grafting density (sigma < 1/R(g)(2)), coverage of the surface by PEO requires an increasingly large fraction of PEO segments resulting in a strong dependence of the PEO density profile on the nature of the PEO-surface interaction.

High-Performance Li-Ion Capacitor Based on an Activated Carbon Cathode and Well-Dispersed Ultrafine TiO2 Nanoparticles Embedded in Mesoporous Carbon Nanofibers Anode.

PubMed

Yang, Cheng; Lan, Jin-Le; Liu, Wen-Xiao; Liu, Yuan; Yu, Yun-Hua; Yang, Xiao-Ping

2017-06-07

A novel Li-ion capacitor based on an activated carbon cathode and a well-dispersed ultrafine TiO 2 nanoparticles embedded in mesoporous carbon nanofibers (TiO 2 @PCNFs) anode was reported. A series of TiO 2 @PCNFs anode materials were prepared via a scalable electrospinning method followed by carbonization and a postetching method. The size of TiO 2 nanoparticles and the mesoporous structure of the TiO 2 @PCNFs were tuned by varying amounts of tetraethyl orthosilicate (TEOS) to increase the energy density and power density of the LIC significantly. Such a subtle designed LIC displayed a high energy density of 67.4 Wh kg -1 at a power density of 75 W kg -1 . Meanwhile, even when the power density was increased to 5 kW kg -1 , the energy density can still maintain 27.5 Wh kg -1 . Moreover, the LIC displayed a high capacitance retention of 80.5% after 10000 cycles at 10 A g -1 . The outstanding electrochemical performance can be contributed to the synergistic effect of the well-dispersed ultrafine TiO 2 nanoparticles, the abundant mesoporous structure, and the conductive carbon networks.

Closure Report for Corrective Action Unit 412: Clean Slate I Plutonium Dispersion (TTR) Tonopah Test Range, Nevada, Revision 0

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

Matthews, Patrick

This Closure Report (CR) presents information supporting the clean closure of Corrective Action Unit (CAU) 412: Clean Slate I Plutonium Dispersion (TTR), located on the Tonopah Test Range, Nevada. CAU 412 consists of a release of radionuclides to the surrounding soil from a storage–transportation test conducted on May 25, 1963. Corrective action investigation (CAI) activities were performed in April and May 2015, as set forth in the Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 412: Clean Slate I Plutonium Dispersion (TTR), Tonopah Test Range, Nevada; and in accordance with the Soils Activity Quality Assurance Plan. Themore » purpose of the CAI was to fulfill data needs as defined during the data quality objectives process. The CAU 412 dataset of investigation results was evaluated based on a data quality assessment. This assessment demonstrated the dataset is complete and acceptable for use in fulfilling the data needs identified by the data quality objectives process. This CR provides documentation and justification for the clean closure of CAU 412 under the FFACO without further corrective action. This justification is based on historical knowledge of the site, previous site investigations, implementation of the 1997 interim corrective action, and the results of the CAI. The corrective action of clean closure was confirmed as appropriate for closure of CAU 412 based on achievement of the following closure objectives: Radiological contamination at the site is less than the final action level using the ground troops exposure scenario (i.e., the radiological dose is less than the final action level): Removable alpha contamination is less than the high contamination area criterion: No potential source material is present at the site, and any impacted soil associated with potential source material has been removed so that remaining soil contains contaminants at concentrations less than the final action levels: and There is sufficient information to characterize investigation and remediation waste for disposal.« less

Non-Fickian dispersion of groundwater age

PubMed Central

Engdahl, Nicholas B.; Ginn, Timothy R.; Fogg, Graham E.

2014-01-01

We expand the governing equation of groundwater age to account for non-Fickian dispersive fluxes using continuous random walks. Groundwater age is included as an additional (fifth) dimension on which the volumetric mass density of water is distributed and we follow the classical random walk derivation now in five dimensions. The general solution of the random walk recovers the previous conventional model of age when the low order moments of the transition density functions remain finite at their limits and describes non-Fickian age distributions when the transition densities diverge. Previously published transition densities are then used to show how the added dimension in age affects the governing differential equations. Depending on which transition densities diverge, the resulting models may be nonlocal in time, space, or age and can describe asymptotic or pre-asymptotic dispersion. A joint distribution function of time and age transitions is developed as a conditional probability and a natural result of this is that time and age must always have identical transition rate functions. This implies that a transition density defined for age can substitute for a density in time and this has implications for transport model parameter estimation. We present examples of simulated age distributions from a geologically based, heterogeneous domain that exhibit non-Fickian behavior and show that the non-Fickian model provides better descriptions of the distributions than the Fickian model. PMID:24976651

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

DOE PAGES

Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J.; ...

2017-06-27

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper–CO 2 interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate) 2 and dicopper Cu 2(formate) 4. We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO 2, even including corrections for the dispersion forces. In contrast, a multireferencemore » wave function followed by perturbation theory to second order using the CASPT2 method correctly describes this interaction. The restricted open-shell Møller–Plesset 2 method (ROS-MP2, equivalent to (2,2) CASPT2) was also found to be adequate in describing the system and used to develop a novel force field. Our parametrization is able to predict the experimental CO 2 adsorption isotherms in HKUST-1, and it is shown to be transferable to other copper paddle-wheel systems.« less

RETRACTED — PMD mitigation through interleaving LDPC codes with polarization scramblers

NASA Astrophysics Data System (ADS)

Han, Dahai; Chen, Haoran; Xi, Lixia

2012-11-01

The combination of forward error correction (FEC) and distributed fast polarization scramblers (D-FPSs) is approved as an effective method to mitigate polarization mode dispersion (PMD) in high-speed optical fiber communication system. The low-density parity-check (LDPC) codes are newly introduced into the PMD mitigation scheme with D-FPSs in this paper as one of the promising FEC codes to achieve better performance. The scrambling speed of FPS for LDPC (2040, 1903) codes system is discussed, and the reasonable speed 10 MHz is obtained from the simulation results. For easy application in practical large scale integrated (LSI) circuit, the number of iterations in decoding LDPC codes is also investigated. The PMD tolerance and cut-off optical signal-to-noise ratio (OSNR) of LDPC codes are compared with Reed-Solomon (RS) codes in different conditions. In the simulation, the interleaving LDPC codes brings incremental performance of error correction, and the PMD tolerance is 10 ps at OSNR=11.4 dB. The results show that the meaning of the work is that LDPC codes are a substitute for traditional RS codes with D-FPSs and all of the executable code files are open for researchers who have practical LSI platform for PMD mitigation.

PMD mitigation through interleaving LDPC codes with polarization scramblers

NASA Astrophysics Data System (ADS)

Han, Dahai; Chen, Haoran; Xi, Lixia

2013-09-01

The combination of forward error correction (FEC) and distributed fast polarization scramblers (D-FPSs) is approved an effective method to mitigate polarization mode dispersion (PMD) in high-speed optical fiber communication system. The low-density parity-check (LDPC) codes are newly introduced into the PMD mitigation scheme with D-FPSs in this article as one of the promising FEC codes to achieve better performance. The scrambling speed of FPS for LDPC (2040, 1903) codes system is discussed, and the reasonable speed 10MHz is obtained from the simulation results. For easy application in practical large scale integrated (LSI) circuit, the number of iterations in decoding LDPC codes is also investigated. The PMD tolerance and cut-off optical signal-to-noise ratio (OSNR) of LDPC codes are compared with Reed-Solomon (RS) codes in different conditions. In the simulation, the interleaving LDPC codes bring incremental performance of error correction, and the PMD tolerance is 10ps at OSNR=11.4dB. The results show the meaning of the work is that LDPC codes are a substitute for traditional RS codes with D-FPSs and all of the executable code files are open for researchers who have practical LSI platform for PMD mitigation.

Quantitative analysis of a brass alloy using CF-LIBS and a laser ablation time-of-flight mass spectrometer

NASA Astrophysics Data System (ADS)

Ahmed, Nasar; Abdullah, M.; Ahmed, Rizwan; Piracha, N. K.; Aslam Baig, M.

2018-01-01

We present a quantitative analysis of a brass alloy using laser induced breakdown spectroscopy, energy dispersive x-ray spectroscopy (EDX) and laser ablation time-of-flight mass spectrometry (LA-TOF-MS). The emission lines of copper (Cu I) and zinc (Zn I), and the constituent elements of the brass alloy were used to calculate the plasma parameters. The plasma temperature was calculated from the Boltzmann plot as (10 000  ±  1000) K and the electron number density was determined as (2.0  ±  0.5)  ×  1017 cm-3 from the Stark-broadened Cu I line as well as using the Saha-Boltzmann equation. The elemental composition was deduced using these techniques: the Boltzmann plot method (70% Cu and 30% Zn), internal reference self-absorption correction (63.36% Cu and 36.64% Zn), EDX (61.75% Cu and 38.25% Zn), and LA-TOF (62% Cu and 38% Zn), whereas, the certified composition is (62% Cu and 38% Zn). It was observed that the internal reference self-absorption correction method yields analytical results comparable to that of EDX and LA-TOF-MS.

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.

PubMed

Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J; Gagliardi, Laura; Smit, Berend

2017-07-20

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper-CO 2 interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate) 2 and dicopper Cu 2 (formate) 4 . We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO 2 , even including corrections for the dispersion forces. In contrast, a multireference wave function followed by perturbation theory to second order using the CASPT2 method correctly describes this interaction. The restricted open-shell Møller-Plesset 2 method (ROS-MP2, equivalent to (2,2) CASPT2) was also found to be adequate in describing the system and used to develop a novel force field. Our parametrization is able to predict the experimental CO 2 adsorption isotherms in HKUST-1, and it is shown to be transferable to other copper paddle-wheel systems.

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

PubMed Central

2017-01-01

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper–CO2 interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate)2 and dicopper Cu2(formate)4. We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO2, even including corrections for the dispersion forces. In contrast, a multireference wave function followed by perturbation theory to second order using the CASPT2 method correctly describes this interaction. The restricted open-shell Møller–Plesset 2 method (ROS-MP2, equivalent to (2,2) CASPT2) was also found to be adequate in describing the system and used to develop a novel force field. Our parametrization is able to predict the experimental CO2 adsorption isotherms in HKUST-1, and it is shown to be transferable to other copper paddle-wheel systems. PMID:28751926

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

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

Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J.

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper–CO 2 interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate) 2 and dicopper Cu 2(formate) 4. We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO 2, even including corrections for the dispersion forces. In contrast, a multireferencemore » wave function followed by perturbation theory to second order using the CASPT2 method correctly describes this interaction. The restricted open-shell Møller–Plesset 2 method (ROS-MP2, equivalent to (2,2) CASPT2) was also found to be adequate in describing the system and used to develop a novel force field. Our parametrization is able to predict the experimental CO 2 adsorption isotherms in HKUST-1, and it is shown to be transferable to other copper paddle-wheel systems.« less

Peripheral transverse densities of the baryon octet from chiral effective field theory and dispersion analysis

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

Alarcón, J. M.; Hiller Blin, A. N.; Vicente Vacas, M. J.

2017-05-08

The baryon electromagnetic form factors are expressed in terms of two-dimensional densities describing the distribution of charge and magnetization in transverse space at fixed light-front time. In this paper, we calculate the transverse densities of the spin-1/2 flavor-octet baryons at peripheral distances b=O(Mmore » $$-1\\atop{π}$$) using methods of relativistic chiral effective field theory (χ EFT) and dispersion analysis. The densities are represented as dispersive integrals over the imaginary parts of the form factors in the timelike region (spectral functions). The isovector spectral functions on the two-pion cut t > 4 M$$2\\atop{π}$$ are calculated using relativistic χEFT including octet and decuplet baryons. The χEFT calculations are extended into the ρ meson mass region using an N/D method that incorporates the pion electromagnetic form factor data. The isoscalar spectral functions are modeled by vector meson poles. We compute the peripheral charge and magnetization densities in the octet baryon states, estimate the uncertainties, and determine the quark flavor decomposition. Finally, the approach can be extended to baryon form factors of other operators and the moments of generalized parton distributions.« less

Effectiveness of primate seed dispersers for an "oversized" fruit, Garcinia benthamii.

PubMed

McConkey, Kim R; Brockelman, Warren Y; Saralamba, Chanpen; Nathalang, Anuttara

2015-10-01

The largest fruits found in tropical forests may depend on complementary seed dispersal strategies. These fruits are dispersed most effectively by megafauna, but populations can persist where megafauna are absent or erratic visitors. Smaller animals often consume these large fruits, but their capacity to disperse these seeds effectively has rarely been assessed. We evaluated the contributions of gibbons (Hylobates lar) and other frugivores in the seed dispersal of the megafaunal fruit Garcinia benthamii, using the SDE (seed dispersal effectiveness) landscape. Gibbons preferentially consumed G. benthamii fruits and were the main seed disperser that we observed. However, gibbons became satiated when availability was high, with 57% of fruits falling to the ground unhandled. Recruitment of seedlings from gibbon-dispersed seeds was also very low. Elephants consumed G. benthamii fruit, but occurred at low density and were rare visitors to the trees. We suggest that gibbons might complement the seed dispersal role of elephants for G. benthamii, allowing limited recruitment in areas (such as the study site) where elephants occur at low density. Fruit availability varied between years; when availability was low, gibbons reliably consumed most of the crop and dispersed some seeds that established seedlings, albeit at low numbers (2.5 seedlings per crop). When fruit availability was high, the fruit supply overwhelmed the gibbons and other arboreal frugivores, ensuring a large abundance of fruit available to terrestrial seed dispersers. Although gibbons effectively dispersed more seeds at these times (20.7 seedlings per crop), there was the potential for elephants to move many more seeds. Complementary seed dispersal strategies may be important for megafaunal fruit, because they ensure that very large fruits are able to benefit from megafaunal dispersal but also persist where this dispersal becomes erratic. However, our data suggest that smaller seed dispersers might not be capable of replacing large dispersers, leading to potential changes in landscape-scale dispersal patterns where megafauna are absent.

Differential influences of local subpopulations on regional diversity and differentiation for greater sage-grouse (Centrocercus urophasianus)

USGS Publications Warehouse

Row, Jeffery R.; Oyler-McCance, Sara J.; Fedy, Brad C.

2016-01-01

The distribution of spatial genetic variation across a region can shape evolutionary dynamics and impact population persistence. Local population dynamics and among-population dispersal rates are strong drivers of this spatial genetic variation, yet for many species we lack a clear understanding of how these population processes interact in space to shape within-species genetic variation. Here, we used extensive genetic and demographic data from 10 subpopulations of greater sage-grouse to parameterize a simulated approximate Bayesian computation (ABC) model and (i) test for regional differences in population density and dispersal rates for greater sage-grouse subpopulations in Wyoming, and (ii) quantify how these differences impact subpopulation regional influence on genetic variation. We found a close match between observed and simulated data under our parameterized model and strong variation in density and dispersal rates across Wyoming. Sensitivity analyses suggested that changes in dispersal (via landscape resistance) had a greater influence on regional differentiation, whereas changes in density had a greater influence on mean diversity across all subpopulations. Local subpopulations, however, varied in their regional influence on genetic variation. Decreases in the size and dispersal rates of central populations with low overall and net immigration (i.e. population sources) had the greatest negative impact on genetic variation. Overall, our results provide insight into the interactions among demography, dispersal and genetic variation and highlight the potential of ABC to disentangle the complexity of regional population dynamics and project the genetic impact of changing conditions.

BPM CALIBRATION INDEPENDENT LHC OPTICS CORRECTION

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

CALAGA,R.; TOMAS, R.; GIOVANNOZZI, M.

2007-06-25

The tight mechanical aperture for the LHC imposes severe constraints on both the beta and dispersion beating. Robust techniques to compensate these errors are critical for operation of high intensity beams in the LHC. We present simulations using realistic errors from magnet measurements and alignment tolerances in the presence of BPM noise. Correction reveals that the use of BPM calibration and model independent observables are key ingredients to accomplish optics correction. Experiments at RHIC to verify the algorithms for optics correction are also presented.

SU-E-T-129: Dosimetric Evaluation of the Impact of Density Correction On Dose Calculation of Breast Cancer Treatment: A Study Based On RTOG 1005 Cases

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

Li, J; Yu, Y

Purpose: RTOG 1005 requires density correction in the dose calculation of breast cancer radiation treatment. The aim of the study was to evaluate the impact of density correction on the dose calculation. Methods: Eight cases were studied, which were planned on an XiO treatment planning system with pixel-by-pixel density correction using a superposition algorithm, following RTOG 1005 protocol requirements. Four were protocol Arm 1 (standard whole breast irradiation with sequential boost) cases and four were Arm 2 (hypofractionated whole breast irradiation with concurrent boost) cases. The plans were recalculated with the same monitor units without density correction. Dose calculations withmore » and without density correction were compared. Results: Results of Arm 1 and Arm 2 cases showed similar trends in the comparison. The average differences between the calculations with and without density correction (difference = Without - With) among all the cases were: -0.82 Gy (range: -2.65∼−0.18 Gy) in breast PTV Eval D95, −0.75 Gy (range: −1.23∼0.26 Gy) in breast PTV Eval D90, −1.00 Gy (range: −2.46∼−0.29 Gy) in lumpectomy PTV Eval D95, −0.78 Gy (range: −1.30∼0.11 Gy) in lumpectomy PTV Eval D90, −0.43% (range: −0.95∼−0.14%) in ipsilateral lung V20, −0.81% (range: −1.62∼−0.26%) in V16, −1.95% (range: −4.13∼−0.84%) in V10, −2.64% (−5.55∼−1.04%) in V8, −4.19% (range: −6.92∼−1.81%) in V5, and −4.95% (range: −7.49∼−2.01%) in V4, respectively. The differences in other normal tissues were minimal. Conclusion: The effect of density correction was observed in breast target doses (an average increase of ∼1 Gy in D95 and D90, compared to the calculation without density correction) and exposed ipsilateral lung volumes in low dose region (average increases of ∼4% and ∼5% in V5 and V4, respectively)« less

STATISTICALLY DETERMINED DISPERSION RELATIONS OF MAGNETIC FIELD FLUCTUATIONS IN THE TERRESTRIAL FORESHOCK

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

Hnat, B.; O’Connell, D.; Nakariakov, V. M.

2016-08-20

We obtain dispersion relations of magnetic field fluctuations for two crossings of the terrestrial foreshock by Cluster spacecraft. These crossings cover plasma conditions that differ significantly in their plasma β and in the density of the reflected ion beam, but not in the properties of the encountered ion population, both showing shell-like distribution function. Dispersion relations are reconstructed using two-point instantaneous wave number estimations from pairs of Cluster spacecraft. The accessible range of wave vectors, limited by the available spacecraft separations, extends to ≈2 × 10{sup 4} km. Results show multiple branches of dispersion relations, associated with different powers ofmore » magnetic field fluctuations. We find that sunward propagating fast magnetosonic waves and beam resonant modes are dominant for the high plasma β interval with a dense beam, while the dispersions of the interval with low beam density include Alfvén and fast magnetosonic modes propagating sunward and anti-sunward.« less

Frugivorous birds influence the spatial organization of tropical forests through the generation of seedling recruitment foci under zoochoric trees

NASA Astrophysics Data System (ADS)

Trolliet, Franck; Forget, Pierre-Michel; Doucet, Jean-Louis; Gillet, Jean-François; Hambuckers, Alain

2017-11-01

Animal-mediated seed dispersal is recognized to influence the spatial organization of plant communities but little is known about how frugivores cause such patterns. Here, we explored the role of hornbills and primates in generating recruitment foci under two zoochoric trees, namely Staudtia kamerunensis (Myristicaceae) and Dialium spp. (Fabaceae - Caesalpiniodea) in a forest-savanna mosaic landscape in D.R. Congo. We also examined the influence of the availability of fruits in the neighborhood and the amount of forest cover in the landscape on such clumping patterns. The density and species richness of hornbill-dispersed and the density of primate-dispersed seedlings were significantly higher under Staudtia kamerunensis trees than at control locations. However, we did not find such patterns under Dialium spp. trees compared to control locations except for the density of hornbill-dispersed seedlings which was lower at control locations. Also, we found that an increasing amount of forest cover in the landscape was associated with an increase in the density of hornbill-dispersed seedlings, although the tendency was weak (R2 = 0.065). We concluded that S. kamerunensis acts as a recruitment foci and plays a structuring role in Afrotropical forests. Hornbills were probably the main frugivore taxon responsible for the clumping under that tree and appear as a key ecological component in fragmented and disturbed landscapes where the diversity of large frugivores such as primates is reduced. Our findings improve our understanding of the causal mechanisms responsible for the spatial organization of tropical forests.

Dual effect of cell-cell contact disruption on cytosolic calcium and insulin secretion.

PubMed

Jaques, Fabienne; Jousset, Hélène; Tomas, Alejandra; Prost, Anne-Lise; Wollheim, Claes B; Irminger, Jean-Claude; Demaurex, Nicolas; Halban, Philippe A

2008-05-01

Cell-to-cell interactions play an important role in insulin secretion. Compared with intact islets, dispersed pancreatic beta-cells show increased basal and decreased glucose-stimulated insulin secretion. In this study, we used mouse MIN6B1 cells to investigate the mechanisms that control insulin secretion when cells are in contact with each other or not. RNAi-mediated silencing of the adhesion molecule E-cadherin in confluent cells reduced glucose-stimulated secretion to the levels observed in isolated cells but had no impact on basal secretion. Dispersed cells presented high cytosolic Ca(2+) activity, depolymerized cytoskeleton and ERK1/2 activation in low glucose conditions. Both the increased basal secretion and the spontaneous Ca(2+) activity were corrected by transient removal of Ca(2+) or prolonged incubation of cells in low glucose, a procedure that restored the ability of dispersed cells to respond to glucose (11-fold stimulation). In conclusion, we show that dispersed pancreatic beta-cells can respond robustly to glucose once their elevated basal secretion has been corrected. The increased basal insulin secretion of dispersed cells is due to spontaneous Ca(2+) transients that activate downstream Ca(2+) effectors, whereas engagement of cell adhesion molecules including E-cadherin contributes to the greater secretory response to glucose seen in cells with normal intercellular contacts.

Effect of the lithospheric thermal state on the Moho interface: A case study in South America

NASA Astrophysics Data System (ADS)

Bagherbandi, Mohammad; Bai, Yongliang; Sjöberg, Lars E.; Tenzer, Robert; Abrehdary, Majid; Miranda, Silvia; Alcacer Sanchez, Juan M.

2017-07-01

Gravimetric methods applied for Moho recovery in areas with sparse and irregular distribution of seismic data often assume only a constant crustal density. Results of latest studies, however, indicate that corrections for crustal density heterogeneities could improve the gravimetric result, especially in regions with a complex geologic/tectonic structure. Moreover, the isostatic mass balance reflects also the density structure within the lithosphere. The gravimetric methods should therefore incorporate an additional correction for the lithospheric mantle as well as deeper mantle density heterogeneities. Following this principle, we solve the Vening Meinesz-Moritz (VMM) inverse problem of isostasy constrained by seismic data to determine the Moho depth of the South American tectonic plate including surrounding oceans, while taking into consideration the crustal and mantle density heterogeneities. Our numerical result confirms that contribution of sediments significantly modifies the estimation of the Moho geometry especially along the continental margins with large sediment deposits. To account for the mantle density heterogeneities we develop and apply a method in order to correct the Moho geometry for the contribution of the lithospheric thermal state (i.e., the lithospheric thermal-pressure correction). In addition, the misfit between the isostatic and seismic Moho models, attributed mainly to deep mantle density heterogeneities and other geophysical phenomena, is corrected for by applying the non-isostatic correction. The results reveal that the application of the lithospheric thermal-pressure correction improves the RMS fit of the VMM gravimetric Moho solution to the CRUST1.0 (improves ∼ 1.9 km) and GEMMA (∼1.1 km) models and the point-wise seismic data (∼0.7 km) in South America.

Energy density in the Maxwell-Chern-Simons theory

NASA Astrophysics Data System (ADS)

Wesolowski, Denne; Hosotani, Yutaka; Chakravarty, Sumantra

1994-12-01

A two-dimensional nonrelativistic fermion system coupled to both electromagnetic gauge fields and Chern-Simons gauge fields is analyzed. Polarization tensors relevant in the quantum Hall effect and anyon superconductivity are obtained as simple closed integrals and are evaluated numerically for all momenta and frequencies. The correction to the energy density is evaluated in the random phase approximation (RPA) by summing an infinite series of ring diagrams. It is found that the correction has significant dependence on the particle number density. In the context of anyon superconductivity, the energy density relative to the mean field value is minimized at a hole concentration per lattice plaquette (0.05-0.06)(pca/ħ)2 where pc and a are the momentum cutoff and lattice constant, respectively. At the minimum the correction is about -5% to -25%, depending on the ratio 2mwc/p2c where wc is the frequency cutoff. In the Jain-Fradkin-Lopez picture of the fractional quantum Hall effect the RPA correction to the energy density is very large. It diverges logarithmically as the cutoff is removed, implying that corrections beyond RPA become important at large momentum and frequency.

Ultraviolet observations of cool stars. V - The local density of interstellar matter

NASA Technical Reports Server (NTRS)

Mcclintock, W.; Henry, R. C.; Moos, H. W.; Linsky, J. L.

1976-01-01

A high-resolution Copernicus observation of the chromospheric Ly-alpha emission line of the nearby (3.3 pc) K dwarf epsilon Eri sets limits on the velocity, the velocity dispersion, and the density of atomic hydrogen in the local interstellar medium. Analysis shows that the interstellar Ly-alpha absorption is on the flat portion of the curve of growth. An upper limit of 0.12 per cu cm is derived for the atomic-hydrogen density. The value of this density is 0.08 (plus or minus 0.04 per cu cm if the velocity-dispersion parameter is 9 km/s, corresponding to a temperature of 5000 K. Also, the interstellar deuterium Ly-alpha line may be present in the spectrum.

Relationships between population density, fine-scale genetic structure, mating system and pollen dispersal in a timber tree from African rainforests.

PubMed

Duminil, J; Daïnou, K; Kaviriri, D K; Gillet, P; Loo, J; Doucet, J-L; Hardy, O J

2016-03-01

Owing to the reduction of population density and/or the environmental changes it induces, selective logging could affect the demography, reproductive biology and evolutionary potential of forest trees. This is particularly relevant in tropical forests where natural population densities can be low and isolated trees may be subject to outcross pollen limitation and/or produce low-quality selfed seeds that exhibit inbreeding depression. Comparing reproductive biology processes and genetic diversity of populations at different densities can provide indirect evidence of the potential impacts of logging. Here, we analysed patterns of genetic diversity, mating system and gene flow in three Central African populations of the self-compatible legume timber species Erythrophleum suaveolens with contrasting densities (0.11, 0.68 and 1.72 adults per ha). The comparison of inbreeding levels among cohorts suggests that selfing is detrimental as inbred individuals are eliminated between seedling and adult stages. Levels of genetic diversity, selfing rates (∼16%) and patterns of spatial genetic structure (Sp ∼0.006) were similar in all three populations. However, the extent of gene dispersal differed markedly among populations: the average distance of pollen dispersal increased with decreasing density (from 200 m in the high-density population to 1000 m in the low-density one). Overall, our results suggest that the reproductive biology and genetic diversity of the species are not affected by current logging practices. However, further investigations need to be conducted in low-density populations to evaluate (1) whether pollen limitation may reduce seed production and (2) the regeneration potential of the species.

Environmentally Dependent Density-Distance Relationship of Dispersing Culex tarsalis in a Southern California Desert Region.

PubMed

Antonić, Oleg; Sudarić-Bogojević, Mirta; Lothrop, Hugh; Merdić, Enrih

2014-09-01

The direct inclusion of environmental factors into the empirical model that describes a density-distance relationship (DDR) is demonstrated on dispersal data obtained in a capture-mark-release-recapture experiment (CMRR) with Culex tarsalis conducted around the community of Mecca, CA. Empirical parameters of standard (environmentally independent) DDR were expressed as linear functions of environmental variables: relative orientation (azimuthal deviation of north) of release point (relative to recapture point) and proportions of habitat types surrounding each recapture point. The yielded regression model (R(2)  =  0.5373, after optimization on the best subset of linear terms) suggests that spatial density of recaptured individuals after 12 days of a CMRR experiment significantly depended on 1) distance from release point, 2) orientation of recapture points in relation to release point (preferring dispersal toward the south, probably due to wind drift and position of periodically flooded habitats suitable for species egg clutches), and 3) habitat spectrum in surroundings of recapture points (increasing and decreasing population density in desert and urban environment, respectively).

All-solid-state flexible supercapacitors based on highly dispersed polypyrrole nanowire and reduced graphene oxide composites.

PubMed

Yu, Chenfei; Ma, Peipei; Zhou, Xi; Wang, Anqi; Qian, Tao; Wu, Shishan; Chen, Qiang

2014-10-22

Highly dispersed polypyrrole nanowires are decorated on reduced graphene oxide sheets using a facile in situ synthesis route. The prepared composites exhibit high dispersibility, large effective surface area, and high electric conductivity. All-solid-state flexible supercapacitors are assembled based on the prepared composites, which show excellent electrochemical performances with a specific capacitance of 434.7 F g(-1) at a current density of 1 A g(-1). The as-fabricated supercapacitor also exhibits excellent cycling stability (88.1% capacitance retention after 5000 cycles) and exceptional mechanical flexibility. In addition, outstanding power and energy densities were obtained, demonstrating the significant potential of prepared material for flexible and portable energy storage devices.

Assessing the dispersive and electrostatic components of the cohesive energy of ionic liquids using molecular dynamics simulations and molar refraction data.

PubMed

Shimizu, Karina; Tariq, Mohammad; Costa Gomes, Margarida F; Rebelo, Luís P N; Canongia Lopes, José N

2010-05-06

Molecular dynamics simulations were used to calculate the density and the cohesive molar internal energy of seventeen different ionic liquids in the liquid phase. The results were correlated with previously reported experimental density and molar refraction data. The link between the dispersive component of the total cohesive energy of the fluid and the corresponding molar refraction was established in an unequivocal way. The results have shown that the two components of the total cohesive energy (dispersive and electrostatic) exhibit strikingly different trends and ratios along different families of ionic liquids, a notion that may help explain their diverse behavior toward different molecular solutes and solvents.

Phonon dispersion and local density of states in NiPd alloy using modified embedded atom method potential

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

Joshi, Subodh, E-mail: subodhssgk@gmail.com; Chand, Manesh, E-mail: maneshchand@gmail.com; Dabral, Krishna, E-mail: kmkrishna.dabral@gmail.com

2016-05-06

A modified embedded atom method (MEAM) potential model up to second neighbours has been used to calculate the phonon dispersions for Ni{sub 0.55}Pd{sub 0.45} alloy in which Pd is introduced as substitutional impurity. Using the force-constants obtained from MEAM potential, the local vibrational density of states in host Ni and substitutional Pd atoms using Green’s function method has been calculated. The calculation of phonon dispersions of NiPd alloy shows a good agreement with the experimental results. Condition of resonance mode has also been investigated and resonance mode in the frequency spectrum of impurity atom at low frequency is observed.

General relativistic corrections in density-shear correlations

NASA Astrophysics Data System (ADS)

Ghosh, Basundhara; Durrer, Ruth; Sellentin, Elena

2018-06-01

We investigate the corrections which relativistic light-cone computations induce on the correlation of the tangential shear with galaxy number counts, also known as galaxy-galaxy lensing. The standard-approach to galaxy-galaxy lensing treats the number density of sources in a foreground bin as observable, whereas it is in reality unobservable due to the presence of relativistic corrections. We find that already in the redshift range covered by the DES first year data, these currently neglected relativistic terms lead to a systematic correction of up to 50% in the density-shear correlation function for the highest redshift bins. This correction is dominated by the fact that a redshift bin of number counts does not only lens sources in a background bin, but is itself again lensed by all masses between the observer and the counted source population. Relativistic corrections are currently ignored in the standard galaxy-galaxy analyses, and the additional lensing of a counted source populations is only included in the error budget (via the covariance matrix). At increasingly higher redshifts and larger scales, these relativistic and lensing corrections become however increasingly more important, and we here argue that it is then more efficient, and also cleaner, to account for these corrections in the density-shear correlations.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Harmonic generation in magnetized quantum plasma

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

Kumar, Punit; Singh, Abhisek Kumar; Singh, Shiv

2016-05-06

A study of second harmonic generation by propagation of a linearly polarized electromagnetic wave through homogeneous high density quantum plasma in the presence of transverse magnetic field. The nonlinear current density and dispersion relations for the fundamental and second harmonic frequencies have been obtained using the recently developed quantum hydrodynamic (QHD) model. The effect of quantum Bohm potential, Fermi pressure and the electron spin have been taken into account. The second harmonic is found to be less dispersed than the first.

Contact angle of sessile drops in Lennard-Jones systems.

PubMed

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

Corrective Action Decision Document for Corrective Action Unit 568. Area 3 Plutonium Dispersion Sites, Nevada National Security Site, Nevada Revision 0

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

Matthews, Patrick

The purpose of this Corrective Action Decision Document is to identify and provide the rationale for the recommendation of corrective action alternatives (CAAs) for the 14 CASs within CAU 568. Corrective action investigation (CAI) activities were performed from April 2014 through May 2015, as set forth in the Corrective Action Investigation Plan for Corrective Action Unit 568: Area 3 Plutonium Dispersion Sites, Nevada National Security Site, Nevada; and in accordance with the Soils Activity Quality Assurance Plan, which establishes requirements, technical planning, and general quality practices. The purpose of the CAI was to fulfill data needs as defined during themore » DQO process. The CAU 568 dataset of investigation results was evaluated based on a data quality assessment. This assessment demonstrated that the dataset is complete and acceptable for use in fulfilling the DQO data needs. Based on the evaluation of analytical data from the CAI, review of future and current operations at the 14 CASs, and the detailed and comparative analysis of the potential CAAs, the following corrective actions are recommended for CAU 568: • No further action is the preferred corrective action for CASs 03-23-17, 03-23-22, 03-23-26. • Closure in place is the preferred corrective action for CAS 03-23-19; 03-45-01; the SE DCBs at CASs 03-23-20, 03-23-23, 03-23-31, 03-23-32, 03-23-33, and 03-23-34; and the Pascal-BHCA at CAS 03-23-31. • Clean closure is the preferred corrective action for CASs 03-08-04, 03-23-30, and 03-26-04; and the four well head covers at CASs 03-23-20, 03-23-23, 03-23-31, and 03-23-33.« less

A spatially explicit model for an Allee effect: why wolves recolonize so slowly in Greater Yellowstone.

PubMed

Hurford, Amy; Hebblewhite, Mark; Lewis, Mark A

2006-11-01

A reduced probability of finding mates at low densities is a frequently hypothesized mechanism for a component Allee effect. At low densities dispersers are less likely to find mates and establish new breeding units. However, many mathematical models for an Allee effect do not make a distinction between breeding group establishment and subsequent population growth. Our objective is to derive a spatially explicit mathematical model, where dispersers have a reduced probability of finding mates at low densities, and parameterize the model for wolf recolonization in the Greater Yellowstone Ecosystem (GYE). In this model, only the probability of establishing new breeding units is influenced by the reduced probability of finding mates at low densities. We analytically and numerically solve the model to determine the effect of a decreased probability in finding mates at low densities on population spread rate and density. Our results suggest that a reduced probability of finding mates at low densities may slow recolonization rate.

Electrochemical CO 2 Reduction with Atomic Iron-Dispersed on Nitrogen-Doped Graphene

DOE PAGES

Zhang, Chenhao; Yang, Shize; Wu, Jingjie; ...

2018-03-25

Electrochemical reduction of CO 2 provides an opportunity to reach a carbon-neutral energy recycling regime, in which CO 2 emissions from fuel use are collected and converted back to fuels. The reduction of CO 2 to CO is the first step toward the synthesis of more complex carbon-based fuels and chemicals. Therefore, understanding this step is crucial for the development of high-performance electrocatalyst for CO 2 conversion to higher order products such as hydrocarbons. In this paper, atomic iron dispersed on nitrogen-doped graphene (Fe/NG) is synthesized as an efficient electrocatalyst for CO 2 reduction to CO. Fe/NG has a lowmore » reduction overpotential with high Faradic efficiency up to 80%. The existence of nitrogen-confined atomic Fe moieties on the nitrogen-doped graphene layer is confirmed by aberration-corrected high-angle annular dark-field scanning transmission electron microscopy and X-ray absorption fine structure analysis. The Fe/NG catalysts provide an ideal platform for comparative studies of the effect of the catalytic center on the electrocatalytic performance. Finally, the CO 2 reduction reaction mechanism on atomic Fe surrounded by four N atoms (Fe–N 4) embedded in nitrogen-doped graphene is further investigated through density functional theory calculations, revealing a possible promotional effect of nitrogen doping on graphene.« less

Electrochemical CO 2 Reduction with Atomic Iron-Dispersed on Nitrogen-Doped Graphene

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

Zhang, Chenhao; Yang, Shize; Wu, Jingjie

Electrochemical reduction of CO 2 provides an opportunity to reach a carbon-neutral energy recycling regime, in which CO 2 emissions from fuel use are collected and converted back to fuels. The reduction of CO 2 to CO is the first step toward the synthesis of more complex carbon-based fuels and chemicals. Therefore, understanding this step is crucial for the development of high-performance electrocatalyst for CO 2 conversion to higher order products such as hydrocarbons. In this paper, atomic iron dispersed on nitrogen-doped graphene (Fe/NG) is synthesized as an efficient electrocatalyst for CO 2 reduction to CO. Fe/NG has a lowmore » reduction overpotential with high Faradic efficiency up to 80%. The existence of nitrogen-confined atomic Fe moieties on the nitrogen-doped graphene layer is confirmed by aberration-corrected high-angle annular dark-field scanning transmission electron microscopy and X-ray absorption fine structure analysis. The Fe/NG catalysts provide an ideal platform for comparative studies of the effect of the catalytic center on the electrocatalytic performance. Finally, the CO 2 reduction reaction mechanism on atomic Fe surrounded by four N atoms (Fe–N 4) embedded in nitrogen-doped graphene is further investigated through density functional theory calculations, revealing a possible promotional effect of nitrogen doping on graphene.« less

Effect of correlations on the polarizability of the one component plasma

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

Carini, P.R.

Correlational effects on the dynamical polarizability ..cap alpha..(k,..omega..) of the one component plasma (OCP) are investigated in both the weak (..gamma.. < 1) and strong (..gamma.. < 1) coupling regions (..gamma.. is the plasma parameter, ..gamma.. = k/sup 3//4..pi..n where k/sup -1/ is the Debye length and n is the number density. In the weak coupling region a numerical solution is presented over a wide range of frequencies of the complete first order (in ..gamma..) correction to the dynamical polarizability which fully accounts for dynamical screening effects and is exact in the long wavelength and weak coupling limits (k ..-->..more » 0, ..gamma.. ..-->.. 0). This complete result is compared with a similar numerical solution for the dynamical polarizability obtained from the Golden-Kalman (GK) dynamical theory for strongly coupled plasmas. Contrary to previous results reported in the literature it was found that both theories predict the change in the dispersion of the long wavelength plasmons due to finite ..gamma.. effects to be that the slope of the plasmon dispersion curve decreases from its Bohm-Gross value as the plasma parameter increases from 0. In the strong coupling region two hydrodynamical model solutions of the GK dynamical theory for the polarizability are presented.« less

Modeling ultrasonic transient scattering from biological tissues including their dispersive properties directly in the time domain.

PubMed

Norton, G V; Novarini, J C

2007-06-01

Ultrasonic imaging in medical applications involves propagation and scattering of acoustic waves within and by biological tissues that are intrinsically dispersive. Analytical approaches for modeling propagation and scattering in inhomogeneous media are difficult and often require extremely simplifying approximations in order to achieve a solution. To avoid such approximations, the direct numerical solution of the wave equation via the method of finite differences offers the most direct tool, which takes into account diffraction and refraction. It also allows for detailed modeling of the real anatomic structure and combination/layering of tissues. In all cases the correct inclusion of the dispersive properties of the tissues can make the difference in the interpretation of the results. However, the inclusion of dispersion directly in the time domain proved until recently to be an elusive problem. In order to model the transient signal a convolution operator that takes into account the dispersive characteristics of the medium is introduced to the linear wave equation. To test the ability of this operator to handle scattering from localized scatterers, in this work, two-dimensional numerical modeling of scattering from an infinite cylinder with physical properties associated with biological tissue is calculated. The numerical solutions are compared with the exact solution synthesized from the frequency domain for a variety of tissues having distinct dispersive properties. It is shown that in all cases, the use of the convolutional propagation operator leads to the correct solution for the scattered field.

Bonding between graphene and MoS 2 monolayers without and with Li intercalation

DOE PAGES

Ahmed, Towfiq; Modine, N. A.; Zhu, Jian-Xin

2015-07-27

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS 2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS 2 monolayer. For the combined graphene/MoS 2 bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showingmore » both the gap like features of the MoS 2 layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS 2. We also find that intercalating Li ions in between the layers of the graphene/MoS2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS 2 monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS 2 heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS 2 heterostructure.« less

A computational study of Na behavior on graphene

NASA Astrophysics Data System (ADS)

Malyi, Oleksandr I.; Sopiha, Kostiantyn; Kulish, Vadym V.; Tan, Teck L.; Manzhos, Sergei; Persson, Clas

2015-04-01

We present the first ab initio and molecular dynamics study of Na adsorption and diffusion on ideal graphene that considers Na-Na interaction and dispersion forces. From density functional theory (DFT) calculations using the generalized gradient approximation (GGA), the binding energy (vs. the vacuum reference state) of -0.75 eV is higher than the cohesive energy of Na metal (E

Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Civalleri, Bartolomeo; Causà, Mauro; Voloshina, Elena; Mitrushchenkov, Alexander O; Pi, Martí

2014-10-21

In this work we propose a general strategy to calculate accurate He-surface interaction potentials. It extends the dispersionless density functional approach recently developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] to adsorbate-surface interactions by including periodic boundary conditions. We also introduce a scheme to parametrize the dispersion interaction by calculating two- and three-body dispersion terms at coupled cluster singles and doubles and perturbative triples (CCSD(T)) level via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. The performance of the composite approach is tested on (4)He/graphene by determining the energies of the low-lying selective adsorption states, finding an excellent agreement with the best available theoretical data. Second, the capability of the approach to describe dispersionless correlation effects realistically is used to extract dispersion effects in time-dependent density functional simulations on the collision of (4)He droplets with a single graphene sheet. It is found that dispersion effects play a key role in the fast spreading of the (4)He nanodroplet, the evaporation-like process of helium atoms, and the formation of solid-like helium structures. These characteristics are expected to be quite general and highly relevant to explain experimental measurements with the newly developed helium droplet mediated deposition technique.

On the exchange-hole model of London dispersion forces

NASA Astrophysics Data System (ADS)

Ángyán, János G.

2007-07-01

First-principles derivation is given for the heuristic exchange-hole model of London dispersion forces by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005)]. A one-term approximation is used for the dynamic charge density response function, and it is shown that a central nonempirical ingredient of the approximate nonexpanded dispersion energy is the charge density autocorrelation function, a two-particle property, related to the exchange-correlation hole. In the framework of a dipolar approximation of the Coulomb interaction around the molecular origin, one obtains the so-called Salem-Tang-Karplus approximation to the C6 dispersion coefficient. Alternatively, by expanding the Coulomb interaction around the center of charge (centroid) of the exchange-correlation hole associated with each point in the molecular volume, a multicenter expansion is obtained around the centroids of electron localization domains, always in terms of the exchange-correlation hole. In order to get a formula analogous to that of Becke and Johnson, which involves the exchange-hole only, further assumptions are needed, related to the difficulties of obtaining the expectation value of a two-electron operator from a single determinant. Thus a connection could be established between the conventional fluctuating charge density model of London dispersion forces and the notion of the "exchange-hole dipole moment" shedding some light on the true nature of the approximations implicit in the Becke-Johnson model.

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

PubMed

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Experimental test of dense wavelength-division multiplexing using novel, periodic-group-delay-complemented dispersion compensation and dispersion-managed solitons

NASA Astrophysics Data System (ADS)

Mollenauer, Linn F.; Grant, Andrew; Liu, Xiang; Wei, Xing; Xie, Chongjin; Kang, Inuk

2003-11-01

In an all-Raman amplified, recirculating loop containing 100-km spans, we have tested dense wavelength-division multiplexing at 10 Gbits/s per channel, using dispersion-managed solitons and a novel, periodic-group-delay-complemented dispersion-compensation scheme that greatly reduces the timing jitter from interchannel collisions. The achieved working distances are ~9000 and ~20,000 km for uncorrected bit error rates of <10-8 and <10-3, respectively, the latter corresponding to the use of ``enhanced'' forward error correction; significantly, these distances are very close to those achievable in single-channel transmission in the same system.

Calculation of phonon dispersion relation using new correlation functional

NASA Astrophysics Data System (ADS)

Jitropas, Ukrit; Hsu, Chung-Hao

2017-06-01

To extend the use of Local Density Approximation (LDA), a new analytical correlation functional is introduced. Correlation energy is an essential ingredient within density functional theory and used to determine ground state energy and other properties including phonon dispersion relation. Except for high and low density limit, the general expression of correlation energy is unknown. The approximation approach is therefore required. The accuracy of the modelling system depends on the quality of correlation energy approximation. Typical correlation functionals used in LDA such as Vosko-Wilk-Nusair (VWN) and Perdew-Wang (PW) were obtained from parameterizing the near-exact quantum Monte Carlo data of Ceperley and Alder. These functionals are presented in complex form and inconvenient to implement. Alternatively, the latest published formula of Chachiyo correlation functional provides a comparable result for those much more complicated functionals. In addition, it provides more predictive power based on the first principle approach, not fitting functionals. Nevertheless, the performance of Chachiyo formula for calculating phonon dispersion relation (a key to the thermal properties of materials) has not been tested yet. Here, the implementation of new correlation functional to calculate phonon dispersion relation is initiated. The accuracy and its validity will be explored.

Cryo-image Analysis of Tumor Cell Migration, Invasion, and Dispersal in a Mouse Xenograft Model of Human Glioblastoma Multiforme

PubMed Central

Qutaish, Mohammed Q.; Sullivant, Kristin E.; Burden-Gulley, Susan M.; Lu, Hong; Roy, Debashish; Wang, Jing; Basilion, James P.; Brady-Kalnay, Susann M.; Wilson, David L.

2012-01-01

Purpose The goals of this study were to create cryo-imaging methods to quantify characteristics (size, dispersal, and blood vessel density) of mouse orthotopic models of glioblastoma multiforme (GBM) and to enable studies of tumor biology, targeted imaging agents, and theranostic nanoparticles. Procedures Green fluorescent protein-labeled, human glioma LN-229 cells were implanted into mouse brain. At 20–38 days, cryo-imaging gave whole brain, 4-GB, 3D microscopic images of bright field anatomy, including vasculature, and fluorescent tumor. Image analysis/visualization methods were developed. Results Vessel visualization and segmentation methods successfully enabled analyses. The main tumor mass volume, the number of dispersed clusters, the number of cells/cluster, and the percent dispersed volume all increase with age of the tumor. Histograms of dispersal distance give a mean and median of 63 and 56 μm, respectively, averaged over all brains. Dispersal distance tends to increase with age of the tumors. Dispersal tends to occur along blood vessels. Blood vessel density did not appear to increase in and around the tumor with this cell line. Conclusion Cryo-imaging and software allow, for the first time, 3D, whole brain, microscopic characterization of a tumor from a particular cell line. LN-229 exhibits considerable dispersal along blood vessels, a characteristic of human tumors that limits treatment success. PMID:22125093

Mosquito population dynamics from cellular automata-based simulation

NASA Astrophysics Data System (ADS)

Syafarina, Inna; Sadikin, Rifki; Nuraini, Nuning

2016-02-01

In this paper we present an innovative model for simulating mosquito-vector population dynamics. The simulation consist of two stages: demography and dispersal dynamics. For demography simulation, we follow the existing model for modeling a mosquito life cycles. Moreover, we use cellular automata-based model for simulating dispersal of the vector. In simulation, each individual vector is able to move to other grid based on a random walk. Our model is also capable to represent immunity factor for each grid. We simulate the model to evaluate its correctness. Based on the simulations, we can conclude that our model is correct. However, our model need to be improved to find a realistic parameters to match real data.

Determination of plutonium in nitric acid solutions using energy dispersive L X-ray fluorescence with a low power X-ray generator

NASA Astrophysics Data System (ADS)

Py, J.; Groetz, J.-E.; Hubinois, J.-C.; Cardona, D.

2015-04-01

This work presents the development of an in-line energy dispersive L X-ray fluorescence spectrometer set-up, with a low power X-ray generator and a secondary target, for the determination of plutonium concentration in nitric acid solutions. The intensity of the L X-rays from the internal conversion and gamma rays emitted by the daughter nuclei from plutonium is minimized and corrected, in order to eliminate the interferences with the L X-ray fluorescence spectrum. The matrix effects are then corrected by the Compton peak method. A calibration plot for plutonium solutions within the range 0.1-20 g L-1 is given.

Classical density functional theory and Monte Carlo simulation study of electric double layer in the vicinity of a cylindrical electrode

NASA Astrophysics Data System (ADS)

Zhou, Shiqi; Lamperski, Stanisław; Sokołowska, Marta

2017-07-01

We have performed extensive Monte-Carlo simulations and classical density functional theory (DFT) calculations of the electrical double layer (EDL) near a cylindrical electrode in a primitive model (PM) modified by incorporating interionic dispersion interactions. It is concluded that (i) in general, an unsophisticated use of the mean field (MF) approximation for the interionic dispersion interactions does not distinctly worsen the classical DFT performance, even if the salt ions considered are highly asymmetrical in size (3:1) and charge (5:1), the bulk molar concentration considered is high up to a total bulk ion packing fraction of 0.314, and the surface charge density of up to 0.5 C m-2. (ii) More specifically, considering the possible noises in the simulation, the local volume charge density profiles are the most accurately predicted by the classical DFT in all situations, and the co- and counter-ion singlet distributions are also rather accurately predicted; whereas the mean electrostatic potential profile is relatively less accurately predicted due to an integral amplification of minor inaccuracy of the singlet distributions. (iii) It is found that the layered structure of the co-ion distribution is abnormally possible only if the surface charge density is high enough (for example 0.5 C m-2) moreover, the co-ion valence abnormally influences the peak height of the first counter-ion layer, which decreases with the former. (iv) Even if both the simulation and DFT indicate an insignificant contribution of the interionic dispersion interaction to the above three ‘local’ quantities, it is clearly shown by the classical DFT that the interionic dispersion interaction does significantly influence a ‘global’ quantity like the cylinder surface-aqueous electrolyte interfacial tension, and this may imply the role of the interionic dispersion interaction in explaining the specific Hofmeister effects. We elucidate all of the above observations based on the arguments from the liquid state theory and at the molecular scale.

Insight into organic reactions from the direct random phase approximation and its corrections

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

Ruzsinszky, Adrienn; Zhang, Igor Ying; Scheffler, Matthias

2015-10-14

The performance of the random phase approximation (RPA) and beyond-RPA approximations for the treatment of electron correlation is benchmarked on three different molecular test sets. The test sets are chosen to represent three typical sources of error which can contribute to the failure of most density functional approximations in chemical reactions. The first test set (atomization and n-homodesmotic reactions) offers a gradually increasing balance of error from the chemical environment. The second test set (Diels-Alder reaction cycloaddition = DARC) reflects more the effect of weak dispersion interactions in chemical reactions. Finally, the third test set (self-interaction error 11 = SIE11)more » represents reactions which are exposed to noticeable self-interaction errors. This work seeks to answer whether any one of the many-body approximations considered here successfully addresses all these challenges.« less

High-pressure/high-temperature polymorphs of energetic materials by first-principles simulations

NASA Astrophysics Data System (ADS)

Le, Nam; Schweigert, Igor

2017-06-01

Energetic molecular crystals exhibit complex phase diagrams that include solid-solid phase transitions, melting, and decomposition. Sorescu and Rice have recently demonstrated that first-principles molecular dynamics (MD) simulations based on dispersion-corrected density functional theory (DFT) can capture the α to γ phase transition in hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) on time scales of several picoseconds. Motivated by their work, we are using DFT-based MD to model the relative stability of solid phases in several molecular crystals. In this presentation, we report simulations of pentaerythritol tetranitrate (PETN) and 2,4,6-trinitrotoluene (TNT) under high pressures and temperatures and compare them with experimentally observed polymorphs. This work was supported by the U.S. Naval Research Laboratory via the National Research Council and by the Office of Naval Research through the U.S. Naval Research Laboratory.

Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione.

PubMed

Avdović, Edina H; Milenković, Dejan; Dimitrić Marković, Jasmina M; Đorović, Jelena; Vuković, Nenad; Vukić, Milena D; Jevtić, Verica V; Trifunović, Srećko R; Potočňák, Ivan; Marković, Zoran

2018-04-15

The experimental and theoretical investigations of structure of the 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione were performed. X-ray structure analysis and spectroscopic methods (FTIR and FT-Raman, 1 H and 13 C NMR), along with the density functional theory calculations (B3LYP functional with empirical dispersion corrections D3BJ in combination with the 6-311 + G(d,p) basis set), were used in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out to identify the potency of inhibition of the title molecule against human's Ubiquinol-Cytochrome C Reductase Binding Protein (UQCRB) and Methylenetetrahydrofolate reductase (MTHFR). The inhibition activity was obtained for ten conformations of ligand inside the proteins. Copyright © 2018 Elsevier B.V. All rights reserved.

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

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

Witman, Matthew; Ling, Sanliang; Anderson, Samantha

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology frommore » which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).« less

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

DOE PAGES

Witman, Matthew; Ling, Sanliang; Anderson, Samantha; ...

2016-06-21

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology frommore » which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).« less

Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Mousavian, Parisasadat

2018-05-01

Using the dispersion-corrected density functional theory calculations, the catalytic performance of P-doped graphene with divacancy (P-GDV) is examined for the oxidation of CO by O2 molecule. According to our results, the first step of CO oxidation (CO + O2 → CO2 + O∗) proceeds via Langmuir-Hinshelwood mechanism with a small activation energy (0.28 eV). The remaining O atom (O∗) is then eliminated by another incoming CO molecule with an energy barrier of 0.59 eV. It is found that the orbital hybridization between the O2-2π and CO-2π∗ states in the coadsorbed structure plays an important role for the first step of the CO oxidation. Our result indicates that the low-cost P-GDV can be regarded as an active metal-free catalyst for CO oxidation at room temperature.

Measuring the mechanical properties of molecular conformers

NASA Astrophysics Data System (ADS)

Jarvis, S. P.; Taylor, S.; Baran, J. D.; Champness, N. R.; Larsson, J. A.; Moriarty, P.

2015-09-01

Scanning probe-actuated single molecule manipulation has proven to be an exceptionally powerful tool for the systematic atomic-scale interrogation of molecular adsorbates. To date, however, the extent to which molecular conformation affects the force required to push or pull a single molecule has not been explored. Here we probe the mechanochemical response of two tetra(4-bromophenyl)porphyrin conformers using non-contact atomic force microscopy where we find a large difference between the lateral forces required for manipulation. Remarkably, despite sharing very similar adsorption characteristics, variations in the potential energy surface are capable of prohibiting probe-induced positioning of one conformer, while simultaneously permitting manipulation of the alternative conformational form. Our results are interpreted in the context of dispersion-corrected density functional theory calculations which reveal significant differences in the diffusion barriers for each conformer. These results demonstrate that conformational variation significantly modifies the mechanical response of even simple porpyhrins, potentially affecting many other flexible molecules.

Progress Towards Spectroscopic Diagnostics of Plasma Parameters and Neutral Dynamics in Helicon Plasmas

NASA Astrophysics Data System (ADS)

Green, Jonathan; Schmitz, Oliver; Severn, Greg; van Ruremonde, Lars; Winters, Victoria

2017-10-01

The MARIA device at the UW-Madison is used primarily to investigate the dynamics and fueling of neutral particles in helicon discharges. A new systematic method is in development to measure key plasma and neutral particle parameters by spectroscopic methods. The setup relies on spectroscopic line ratios for investigating basic plasma parameters and extrapolation to other states using a collisional radiative model. Active pumping using a Nd:YAG pumped dye laser is used to benchmark and correct the underlying atomic data for the collisional radiative model. First results show a matching linear dependence between electron density and laser induced fluorescence on the magnetic field above 500G. This linear dependence agrees with the helicon dispersion relation and implies MARIA can reliably support the helicon mode and support future measurements. This work was funded by the NSF CAREER award PHY-1455210.

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design

NASA Astrophysics Data System (ADS)

Winkler, Christian; Harivyasi, Shashank S.; Zojer, Egbert

2018-07-01

Van der Waals heterostructures based on the heteroassembly of 2D materials represent a recently developed class of materials with promising properties especially for optoelectronic applications. The alignment of electronic energy bands between consecutive layers of these heterostructures crucially determines their functionality. In the present paper, relying on dispersion-corrected density-functional theory calculations, we present electrostatic design as a promising tool for manipulating this band alignment. The latter is achieved by inserting a layer of aligned polar molecules between consecutive transition-metal dichalcogenide (TMD) sheets. As a consequence, collective electrostatic effects induce a shift of as much as 0.3 eV in the band edges of successive TMD layers. Building on that, the proposed approach can be used to design electronically more complex systems, like quantum cascades or quantum wells, or to change the type of band lineup between type II and type I.

Experimental and computational study of electronic, electrochemical and thermal properties of quinoline phosphate

NASA Astrophysics Data System (ADS)

Ben Issa, Takoua; Ben Ali Hassine, Chedia; Ghalla, Houcine; Barhoumi, Houcine; Benhamada, Latifa

2018-06-01

In this work, the electronic behavior, charge transfer, non linear optical (NLO) properties, and thermal stability of the quinoline phosphate (QP) have been investigated. The experimental UV-Vis spectrum has been recorded in the range of 200-800 nm. Additionally, the absorption spectrum was reproduced by time-dependent density functional theory (TD-DFT) method with B3LYP functional and with empirical dispersion corrections D3BJ in combination with the 6-311+G(d,p) basis set. The electronic properties such as HOMO-LUMO energy gap and chemical reactivity have been calculated. The electrochemical characterization of the title compound is investigated using cyclic voltammetry and impedance spectroscopy methods. Finally, the thermal stability of the QP is discussed in term of differential scanning calorimetry (DSC) measurement, which showed that QP compound is thermally stable up to 150 °C.

Dual frequency optical carrier technique for transmission of reference frequencies in dispersive media

NASA Technical Reports Server (NTRS)

Maleki, Lutfollah (Inventor)

1993-01-01

Two different carrier frequencies modulated by a reference frequency are transmitted to each receiver to be synchronized therewith. Each receiver responds to local phase differences between the two received signals to correct the phase of one of them so as to maintain the corrected signal as a reliable synchronization reference.

Rain Splash Dispersal of Gibberella zeae Within Wheat Canopies in Ohio.

PubMed

Paul, P A; El-Allaf, S M; Lipps, P E; Madden, L V

2004-12-01

ABSTRACT Rain splash dispersal of Gibberella zeae, causal agent of Fusarium head blight of wheat, was investigated in field studies in Ohio between 2001 and 2003. Samplers placed at 0, 30, and 100 cm above the soil surface were used to collect rain splash in wheat fields with maize residue on the surface and fields with G. zeae-infested maize kernels. Rain splash was collected during separate rain episodes throughout the wheat-growing seasons. Aliquots of splashed rain were transferred to petri dishes containing Komada's selective medium, and G. zeae was identified based on colony and spore morphology. Dispersed spores were measured in CFU/ml. Intensity of splashed rain was highest at 100 cm and ranged from 0.2 to 10.2 mm h(-1), depending on incident rain intensity and sampler height. Spores were recovered from splash samples at all heights in both locations for all sampled rain events. Both macroconidia and ascospores were found based on microscopic examination of random samples of splashed rain. Spore density and spore flux density per rain episode ranged from 0.4 to 40.9 CFU cm(-2) and 0.4 to 84.8 CFU cm(-2) h(-1), respectively. Spore flux density was higher in fields with G. zeae-infested maize kernels than in fields with maize debris, and generally was higher at 0 and 30 cm than at 100 cm at both locations. However, on average, spore flux density was only 30% lower at 100 cm (height of wheat spikes) than at the other heights. The log of spore flux density was linearly related to the log of splashed rain intensity and the log of incident rain intensity. The regression slopes were not significantly affected by year, location, height, and their interactions, but the intercepts were significantly affected by both sampler height and location. Thus, our results show that spores of G. zeae were consistently splash dispersed to spike heights within wheat canopies, and splashed rain intensity and spore flux density could be predicted based on incident rain intensity in order to estimate inoculum dispersal within the wheat canopy.

Utilizing whey protein isolate and polysaccharide complexes to stabilize aerated dairy gels.

PubMed

O'Chiu, Emily; Vardhanabhuti, Bongkosh

2017-05-01

Heated soluble complexes of whey protein isolate (WPI) with polysaccharides may be used to modify the properties of aerated dairy gels, which could be formulated into novel-textured high-protein desserts. The objective of this study was to determine the effect of polysaccharide charge density and concentration within a WPI-polysaccharide complex on the physical properties of aerated gels. Three polysaccharides having different degrees of charge density were chosen: low-methoxyl pectin, high-methoxyl type D pectin, and guar gum. Heated complexes were prepared by heating the mixed dispersions (8% protein, 0 to 1% polysaccharide) at pH 7. To form aerated gels, 2% glucono-δ-lactone was added to the dispersions of skim milk powder and heated complex and foam was generated by whipping with a handheld frother. The foam set into a gel as the glucono-δ-lactone acidified to a final pH of 4.5. The aerated gels were evaluated for overrun, drainage, gel strength, and viscoelastic properties. Without heated complexes, stable aerated gels could not be formed. Overrun of aerated gel decreased (up to 73%) as polysaccharide concentration increased from 0.105 to 0.315% due to increased viscosity, which limited air incorporation. A negative relationship was found between percent drainage and dispersion viscosity. However, plotting of drainage against dispersion viscosity separated by polysaccharide type revealed that drainage decreased most in samples with high-charge-density, low-methoxyl pectin followed by those with low-charge-density, high-methoxyl type D pectin. Aerated gels with guar gum (no charge) did not show improvement to stability. Rheological results showed no significant difference in gelation time among samples; therefore, stronger interactions between WPI and high-charge-density polysaccharide were likely responsible for increased stability. Stable dairy aerated gels can be created from WPI-polysaccharide complexes. High-charge-density polysaccharides, at concentrations that provide adequate viscosity, are needed to achieve stability while also maintaining dispersion overrun capabilities. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

A DFT-D Study on Structural, Electronic, Thermodynamic, and Mechanical Properties of HMX/MPNO Cocrystal under High Pressure

NASA Astrophysics Data System (ADS)

Lin, He; Chen, Jian-Fu; Cui, Yu-Ming; Zhang, Zhen-Jiang; Yang, Dong-Dong; Zhu, Shun-Guan; Li, Hong-Zhen

2017-04-01

An investigation on the structural, electronic, thermodynamic, and mechanical properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/2-methylpyridine-N-oxide (MPNO) cocrystal was carried out from 0 to 100 GPa by using a dispersion-corrected density functional theory (DFT-D) method. Our calculated crystal structure is in excellent agreement with experimental results at ambient pressure. Based on the analysis of lattice parameters, lattice angles, bond lengths, bond angles, and dihedral angles under high pressure, we observe that HMX molecules in the cocrystal bulk are seriously distorted but MPNO molecules remain relatively unchanged. Hydrogen bond lengths are greatly shortened under high pressure. In addition, with the increase in pressure, the bandgap decreases gradually. However, it increases suddenly at 70 GPa. Some important hydrogen bonds between HMX and MPNO are also observed in the density of states spectrum. According to the thermodynamic analysis, this cocrystal is more easily prepared under low pressure. Finally, we characterized its mechanical properties and the results show that this cocrystal is malleable in nature. We expect that this research can provide a fundamental basis for further HMX cocrystal design and preparation.

Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: a DFT-D study.

PubMed

Liu, Zhichao; Wu, Qiong; Zhu, Weihua; Xiao, Heming

2015-04-28

Density functional theory with dispersion-correction (DFT-D) was employed to study the effects of vacancy and pressure on the structure and initial decomposition of crystalline 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (β-NTO), a high-energy insensitive explosive. A comparative analysis of the chemical behaviors of NTO in the ideal bulk crystal and vacancy-containing crystals under applied hydrostatic compression was considered. Our calculated formation energy, vacancy interaction energy, electron density difference, and frontier orbitals reveal that the stability of NTO can be effectively manipulated by changing the molecular environment. Bimolecular hydrogen transfer is suggested to be a potential initial chemical reaction in the vacancy-containing NTO solid at 50 GPa, which is prior to the C-NO2 bond dissociation as its initiation decomposition in the gas phase. The vacancy defects introduced into the ideal bulk NTO crystal can produce a localized site, where the initiation decomposition is preferentially accelerated and then promotes further decompositions. Our results may shed some light on the influence of the molecular environments on the initial pathways in molecular explosives.

Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

PubMed

Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

2015-09-15

Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.

A mean-density model of ionic surfactants for the dispersion of carbon nanotubes in aqueous solutions

NASA Astrophysics Data System (ADS)

Joung, Young Soo

2018-05-01

We propose a new analytical model of ionic surfactants used for the dispersion of carbon nanotubes (CNTs) in aqueous solutions. Although ionic surfactants are commonly used to facilitate the dispersion of CNTs in aqueous solutions, understanding the dispersion process is challenging and time-consuming owing to its complexity and nonlinearity. In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants. Using this model, we can evaluate various interaction forces between the CNTs and ionic surfactants under different conditions. The dispersion mechanism is investigated by estimating the potential of mean force (PMF) as a function of van der Waals forces, electrostatic forces, interfacial tension, and osmotic pressure. To verify the proposed model, we compare the PMFs derived using our method with those derived from molecular dynamics simulations using comparable CNTs and ionic surfactants. Notably, for stable dispersions, the osmotic pressure and interfacial energy are important for long-range and short-range interactions, respectively, in comparison with the effect of electrostatic forces. Our model effectively prescribes specific surfactants and their concentrations to achieve stable aqueous suspensions of CNTs.

Documentation of the seawater intrusion (SWI2) package for MODFLOW

USGS Publications Warehouse

Bakker, Mark; Schaars, Frans; Hughes, Joseph D.; Langevin, Christian D.; Dausman, Alyssa M.

2013-01-01

The SWI2 Package is the latest release of the Seawater Intrusion (SWI) Package for MODFLOW. The SWI2 Package allows three-dimensional vertically integrated variable-density groundwater flow and seawater intrusion in coastal multiaquifer systems to be simulated using MODFLOW-2005. Vertically integrated variable-density groundwater flow is based on the Dupuit approximation in which an aquifer is vertically discretized into zones of differing densities, separated from each other by defined surfaces representing interfaces or density isosurfaces. The numerical approach used in the SWI2 Package does not account for diffusion and dispersion and should not be used where these processes are important. The resulting differential equations are equivalent in form to the groundwater flow equation for uniform-density flow. The approach implemented in the SWI2 Package allows density effects to be incorporated into MODFLOW-2005 through the addition of pseudo-source terms to the groundwater flow equation without the need to solve a separate advective-dispersive transport equation. Vertical and horizontal movement of defined density surfaces is calculated separately using a combination of fluxes calculated through solution of the groundwater flow equation and a simple tip and toe tracking algorithm. Use of the SWI2 Package in MODFLOW-2005 only requires the addition of a single additional input file and modification of boundary heads to freshwater heads referenced to the top of the aquifer. Fluid density within model layers can be represented using zones of constant density (stratified flow) or continuously varying density (piecewise linear in the vertical direction) in the SWI2 Package. The main advantage of using the SWI2 Package instead of variable-density groundwater flow and dispersive solute transport codes, such as SEAWAT and SUTRA, is that fewer model cells are required for simulations using the SWI2 Package because every aquifer can be represented by a single layer of cells. This reduction in number of required model cells and the elimination of the need to solve the advective-dispersive transport equation results in substantial model run-time savings, which can be large for regional aquifers. The accuracy and use of the SWI2 Package is demonstrated through comparison with existing exact solutions and numerical solutions with SEAWAT. Results for an unconfined aquifer are also presented to demonstrate application of the SWI2 Package to a large-scale regional problem.

An improved probabilistic approach for linking progenitor and descendant galaxy populations using comoving number density

NASA Astrophysics Data System (ADS)

Wellons, Sarah; Torrey, Paul

2017-06-01

Galaxy populations at different cosmic epochs are often linked by cumulative comoving number density in observational studies. Many theoretical works, however, have shown that the cumulative number densities of tracked galaxy populations not only evolve in bulk, but also spread out over time. We present a method for linking progenitor and descendant galaxy populations which takes both of these effects into account. We define probability distribution functions that capture the evolution and dispersion of galaxy populations in number density space, and use these functions to assign galaxies at redshift zf probabilities of being progenitors/descendants of a galaxy population at another redshift z0. These probabilities are used as weights for calculating distributions of physical progenitor/descendant properties such as stellar mass, star formation rate or velocity dispersion. We demonstrate that this probabilistic method provides more accurate predictions for the evolution of physical properties than the assumption of either a constant number density or an evolving number density in a bin of fixed width by comparing predictions against galaxy populations directly tracked through a cosmological simulation. We find that the constant number density method performs least well at recovering galaxy properties, the evolving method density slightly better and the probabilistic method best of all. The improvement is present for predictions of stellar mass as well as inferred quantities such as star formation rate and velocity dispersion. We demonstrate that this method can also be applied robustly and easily to observational data, and provide a code package for doing so.

Feasibility Study to Evaluate Candidate Materials of Nanofilled Block Copolymers for Use in Ultra High Density Pulsed Power Capacitors

DTIC Science & Technology

2015-10-26

grafting block copolymer (BCP) to nanoparticles (BCP-g-NPs) to chemically match the corona of NPs with BCP matrix has resulted in a highly dispersed BCP...strategy of grafting BCP to nanoparticles in order to chemically match the corona of nanoparticles with BCP matrix has resulted in a highly dispersed...fast energy storage and discharge capabilities. However, the energy storage density of these capacitors is limited by the dielectric properties of

Effects of local biotic neighbors and habitat heterogeneity on tree and shrub seedling survival in an old-growth temperate forest.

PubMed

Bai, Xuejiao; Queenborough, Simon A; Wang, Xugao; Zhang, Jian; Li, Buhang; Yuan, Zuoqiang; Xing, Dingliang; Lin, Fei; Ye, Ji; Hao, Zhanqing

2012-11-01

Seedling dynamics play a crucial role in determining species distributions and coexistence. Exploring causes of variation in seedling dynamics can therefore provide key insights into the factors affecting these phenomena. We examined the relative importance of biotic neighborhood processes and habitat heterogeneity using survival data for 5,827 seedlings in 39 tree and shrub species over 2 years from an old-growth temperate forest in northeastern China. We found significant negative density-dependence effects on survival of tree seedlings, and limited effects of habitat heterogeneity (edaphic and topographic variables) on survival of shrub seedlings. The importance of negative density dependence on young tree seedling survival was replaced by habitat in tree seedlings ≥ 4 years old. As expected, negative density dependence was more apparent in gravity-dispersed species compared to wind-dispersed and animal-dispersed species. Moreover, we found that a community compensatory trend existed for trees. Therefore, although negative density dependence was not as pervasive as in other forest communities, it is an important mechanism for the maintenance of community diversity in this temperate forest. We conclude that both negative density dependence and habitat heterogeneity drive seedling survival, but their relative importance varies with seedling age classes and species traits.

Evolution of density-dependent movement during experimental range expansions.

PubMed

Fronhofer, E A; Gut, S; Altermatt, F

2017-12-01

Range expansions and biological invasions are prime examples of transient processes that are likely impacted by rapid evolutionary changes. As a spatial process, range expansions are driven by dispersal and movement behaviour. Although it is widely accepted that dispersal and movement may be context-dependent, for instance density-dependent, and best represented by reaction norms, the evolution of density-dependent movement during range expansions has received little experimental attention. We therefore tested current theory predicting the evolution of increased movement at low densities at range margins using highly replicated and controlled range expansion experiments across multiple genotypes of the protist model system Tetrahymena thermophila. Although rare, we found evolutionary changes during range expansions even in the absence of initial standing genetic variation. Range expansions led to the evolution of negatively density-dependent movement at range margins. In addition, we report the evolution of increased intrastrain competitive ability and concurrently decreased population growth rates in range cores. Our findings highlight the importance of understanding movement and dispersal as evolving reaction norms and plastic life-history traits of central relevance for range expansions, biological invasions and the dynamics of spatially structured systems in general. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.

Air density correction in ionization dosimetry.

PubMed

Christ, G; Dohm, O S; Schüle, E; Gaupp, S; Martin, M

2004-05-21

Air density must be taken into account when ionization dosimetry is performed with unsealed ionization chambers. The German dosimetry protocol DIN 6800-2 states an air density correction factor for which current barometric pressure and temperature and their reference values must be known. It also states that differences between air density and the attendant reference value, as well as changes in ionization chamber sensitivity, can be determined using a radioactive check source. Both methods have advantages and drawbacks which the paper discusses in detail. Barometric pressure at a given height above sea level can be determined by using a suitable barometer, or data downloaded from airport or weather service internet sites. The main focus of the paper is to show how barometric data from measurement or from the internet are correctly processed. Therefore the paper also provides all the requisite equations and terminological explanations. Computed and measured barometric pressure readings are compared, and long-term experience with air density correction factors obtained using both methods is described.

Black hole radiation with modified dispersion relation in tunneling paradigm: Static frame

NASA Astrophysics Data System (ADS)

Tao, Jun; Wang, Peng; Yang, Haitang

2017-09-01

To study possible deviations from the Hawking's prediction, we assume that the dispersion relations of matter fields are modified at high energies and use the Hamilton-Jacobi method to investigate the corresponding effects on the Hawking radiation in this paper. The preferred frame is the static frame of the black hole. The dispersion relation adopted agrees with the relativistic one at low energies but is modified near the Planck mass mp. We calculate the corrections to the Hawking temperature for massive and charged particles to O (mp-2) and massless and neutral particles to all orders. Our results suggest that the thermal spectrum of radiations near horizon is robust, e.g. corrections to the Hawking temperature are suppressed by mp. After the spectrum of radiations near the horizon is obtained, we use the brick wall model to compute the thermal entropy of a massless scalar field near the horizon of a 4D spherically symmetric black hole. We find that the subleading logarithmic term of the entropy does not depend on how the dispersion relations of matter fields are modified. Finally, the luminosities of black holes are computed by using the geometric optics approximation.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

PubMed

Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

2017-09-30

Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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

Miller, Daniel P.; Tymińska, Nina; Zurek, Eva, E-mail: ezurek@buffalo.edu

Dispersion corrected Density Functional Theory calculations were employed to study the adsorption of benzenes derivatized with functional groups encompassing a large region of the activated/deactivated spectrum to the Ag(111) surface. Benzenes substituted with weak activating or deactivating groups, such as methyl and fluoro, do not have a strong preference for adsorbing to a particular site on the substrate, with the corrugations in the potential energy surface being similar to those of benzene. Strong activating (N(CH{sub 3}){sub 2}) and deactivating (NO{sub 2}) groups, on the other hand, possess a distinct site preference. The nitrogen in the former prefers to lie abovemore » a silver atom (top site), but in the latter a hollow hexagonal-closed-packed (H{sub hcp}) site of the Ag(111) surface is favored instead. Benzenes derivatized with classic activating groups donate electron density from their highest occupied molecular orbital to the surface, and those functionalized with deactivating groups withdraw electron density from the surface into orbitals that are unoccupied in the gas phase. For benzenes functionalized with two substituents, the groups that are strongly activating or deactivating control the site preference and the other groups assume sites that are, to a large degree, dictated by their positions on the benzene ring. The relative stabilities of the ortho, meta, and para positional isomers of disubstituted benzenes can, in some cases, be modified by adsorption to the surface.« less

Galaxy And Mass Assembly: evolution of the Hα luminosity function and star formation rate density up to z < 0.35

NASA Astrophysics Data System (ADS)

Gunawardhana, M. L. P.; Hopkins, A. M.; Bland-Hawthorn, J.; Brough, S.; Sharp, R.; Loveday, J.; Taylor, E.; Jones, D. H.; Lara-López, M. A.; Bauer, A. E.; Colless, M.; Owers, M.; Baldry, I. K.; López-Sánchez, A. R.; Foster, C.; Bamford, S.; Brown, M. J. I.; Driver, S. P.; Drinkwater, M. J.; Liske, J.; Meyer, M.; Norberg, P.; Robotham, A. S. G.; Ching, J. H. Y.; Cluver, M. E.; Croom, S.; Kelvin, L.; Prescott, M.; Steele, O.; Thomas, D.; Wang, L.

2013-08-01

Measurements of the low-z Hα luminosity function, Φ, have a large dispersion in the local number density of sources (˜0.5-1 Mpc-3 dex-1), and correspondingly in the star formation rate density (SFRD). The possible causes for these discrepancies include limited volume sampling, biases arising from survey sample selection, different methods of correcting for dust obscuration and active galactic nucleus contamination. The Galaxy And Mass Assembly (GAMA) survey and Sloan Digital Sky Survey (SDSS) provide deep spectroscopic observations over a wide sky area enabling detection of a large sample of star-forming galaxies spanning 0.001 < SFRHα (M⊙ yr- 1) < 100 with which to robustly measure the evolution of the SFRD in the low-z Universe. The large number of high-SFR galaxies present in our sample allow an improved measurement of the bright end of the luminosity function, indicating that the decrease in Φ at bright luminosities is best described by a Saunders functional form rather than the traditional Schechter function. This result is consistent with other published luminosity functions in the far-infrared and radio. For GAMA and SDSS, we find the r-band apparent magnitude limit, combined with the subsequent requirement for Hα detection leads to an incompleteness due to missing bright Hα sources with faint r-band magnitudes.

Impact of saturation on the polariton renormalization in III-nitride based planar microcavities

NASA Astrophysics Data System (ADS)

Rossbach, Georg; Levrat, Jacques; Feltin, Eric; Carlin, Jean-François; Butté, Raphaël; Grandjean, Nicolas

2013-10-01

It has been widely observed that an increasing carrier density in a strongly coupled semiconductor microcavity (MC) alters the dispersion of cavity polaritons, below and above the condensation threshold. The interacting nature of cavity polaritons stems from their excitonic fraction being intrinsically subject to Coulomb interactions and the Pauli-blocking principle at high carrier densities. By means of injection-dependent photoluminescence studies performed nonresonantly on a GaN-based MC at various temperatures, it is shown that already below the condensation threshold saturation effects generally dominate over any energy variation in the excitonic resonance. This observation is in sharp contrast to the usually assumed picture in strongly coupled semiconductor MCs, where the impact of saturation is widely neglected. These experimental findings are confirmed by tracking the exciton emission properties of the bare MC active medium and those of a high-quality single GaN quantum well up to the Mott density. The systematic investigation of renormalization up to the polariton condensation threshold as a function of lattice temperature and exciton-cavity photon detuning is strongly hampered by photonic disorder. However, when overcoming the latter by averaging over a larger spot size, a behavior in agreement with a saturation-dominated polariton renormalization is revealed. Finally, a comparison with other inorganic material systems suggests that for correctly reproducing polariton renormalization, exciton saturation effects should be taken into account systematically.

Effect of van der Waals interactions on the structural and binding properties of GaSe

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

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

Chemical composition of scales generated from oil industry and correlation to radionuclide contents and gamma-ray measurements of (210)Pb.

PubMed

Al Attar, Lina; Safia, Bassam; Abdul Ghani, Basem

2016-03-01

Scale generated from the maintenance of equipment contaminated by naturally occurring radioactive materials may contain also chemical components that cause hazardous pollution to human health and the environment. This study spotlights the characterisation of chemical pollutants in scales in relation to home-made comparison samples as no reference material for such waste exists. Analysis by energy dispersive x-ray fluorescence, with accuracy and precision better than 90%, revealed that barium was the most abundant element in scale samples, ranging from 1.4 to 38.2%. The concentrations of the toxic elements such as lead and chromium were as high as 2.5 and 1.2% respectively. Statistically, high correlation was observed between the concentration of Ba and Sr, sample density, radionuclide contents ((210)Pb and (226)Ra) and self-attenuation factor used for the radio-measurements. However, iron showed a reverse correlation. Interpretation of data with regards to the mineralogical components indicated that (226)Ra and (210)Pb co-precipitated with the insoluble salt Ba0.75Sr0.25SO4. Since both Ba and Sr have high Z, samples of high density (ρ) were accompanied with high values of self-attenuation correction factors (Cf) for the emitted radiation; correlation matrix of Pearson reached 0.935 between ρ and Cf. An attempt to eliminate the effect of the elemental composition and improve gamma measurements of (210)Pb activity concentration in scale samples was made, which showed no correction for self-attenuation was needed when sample densities were in the range 1.0-1.4 g cm(-3). For denser samples, a mathematical model was developed. Accurate determinations of radionuclide and chemical contents of scale would facilitate future Environmental Impact Assessment for the petroleum industry. Copyright © 2015 Elsevier Ltd. All rights reserved.

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

DOE PAGES

Han, Dan; Zhang, Tao; Huang, Menglin; ...

2018-05-24

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

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

Han, Dan; Zhang, Tao; Huang, Menglin

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Supercapacitors based on highly dispersed polypyrrole-reduced graphene oxide composite with a folded surface

NASA Astrophysics Data System (ADS)

Wang, Anqi; Zhou, Xi; Qian, Tao; Yu, Chenfei; Wu, Shishan; Shen, Jian

2015-08-01

Highly dispersed polypyrrole particles were decorated on reduced graphene oxide sheets using a facile in situ synthesis route. The prepared composite, which obtained a folded surface, shows remarkable performance as the electrode material of supercapacitors. The specific capacitance reaches 564.1 F g-1 at a current density of 1 A g-1 and maintains 86.4 % after 1000 charging-discharging cycles at a current density of 20 A g-1, which indicates a good cycling stability. Furthermore, the prepared supercapacitor demonstrates an ultrahigh energy density of 50.13 Wh kg-1 at power density of 0.40 kW kg-1, and remains of 45.33 Wh kg-1 even at high power density of 8.00 kW kg-1, which demonstrate that the hybrid supercapacitor can be a promising energy storage system for fast and efficient energy storage in the future.

High-resolution gamma ray attenuation density measurements on mining exploration drill cores, including cut cores

NASA Astrophysics Data System (ADS)

Ross, P.-S.; Bourke, A.

2017-01-01

Physical property measurements are increasingly important in mining exploration. For density determinations on rocks, one method applicable on exploration drill cores relies on gamma ray attenuation. This non-destructive method is ideal because each measurement takes only 10 s, making it suitable for high-resolution logging. However calibration has been problematic. In this paper we present new empirical, site-specific correction equations for whole NQ and BQ cores. The corrections force back the gamma densities to the "true" values established by the immersion method. For the NQ core caliber, the density range extends to high values (massive pyrite, 5 g/cm3) and the correction is thought to be very robust. We also present additional empirical correction factors for cut cores which take into account the missing material. These "cut core correction factors", which are not site-specific, were established by making gamma density measurements on truncated aluminum cylinders of various residual thicknesses. Finally we show two examples of application for the Abitibi Greenstone Belt in Canada. The gamma ray attenuation measurement system is part of a multi-sensor core logger which also determines magnetic susceptibility, geochemistry and mineralogy on rock cores, and performs line-scan imaging.

Critical patch size generated by Allee effect in gypsy moth, Lymantria dispar (L.)

Treesearch

E. Vercken; A.M. Kramer; P.C. Tobin; J.M. Drake

2011-01-01

Allee effects are important dynamical mechanisms in small-density populations in which per capita population growth rate increases with density. When positive density dependence is sufficiently severe (a 'strong' Allee effect), a critical density arises below which populations do not persist. For spatially distributed populations subject to dispersal, theory...

Relationships between population density, fine-scale genetic structure, mating system and pollen dispersal in a timber tree from African rainforests

PubMed Central

Duminil, J; Daïnou, K; Kaviriri, D K; Gillet, P; Loo, J; Doucet, J-L; Hardy, O J

2016-01-01

Owing to the reduction of population density and/or the environmental changes it induces, selective logging could affect the demography, reproductive biology and evolutionary potential of forest trees. This is particularly relevant in tropical forests where natural population densities can be low and isolated trees may be subject to outcross pollen limitation and/or produce low-quality selfed seeds that exhibit inbreeding depression. Comparing reproductive biology processes and genetic diversity of populations at different densities can provide indirect evidence of the potential impacts of logging. Here, we analysed patterns of genetic diversity, mating system and gene flow in three Central African populations of the self-compatible legume timber species Erythrophleum suaveolens with contrasting densities (0.11, 0.68 and 1.72 adults per ha). The comparison of inbreeding levels among cohorts suggests that selfing is detrimental as inbred individuals are eliminated between seedling and adult stages. Levels of genetic diversity, selfing rates (∼16%) and patterns of spatial genetic structure (Sp ∼0.006) were similar in all three populations. However, the extent of gene dispersal differed markedly among populations: the average distance of pollen dispersal increased with decreasing density (from 200 m in the high-density population to 1000 m in the low-density one). Overall, our results suggest that the reproductive biology and genetic diversity of the species are not affected by current logging practices. However, further investigations need to be conducted in low-density populations to evaluate (1) whether pollen limitation may reduce seed production and (2) the regeneration potential of the species. PMID:26696137

Correlation of P-wave dispersion with insulin sensitivity in obese adolescents.

PubMed

Sert, Ahmet; Aslan, Eyup; Buyukınan, Muammer; Pirgon, Ozgur

2017-03-01

P-wave dispersion is a new and simple electrocardiographic marker that has been reported to be associated with inhomogeneous and discontinuous propagation of sinus impulses. In the present study, we evaluated P-wave dispersion in obese adolescents and investigated the relationship between P-wave dispersion, cardiovascular risk factors, and echocardiographic parameters. We carried out a case-control study comparing 150 obese adolescents and 50 healthy controls. Maximum and minimum P-wave durations were measured using a 12-lead surface electrocardiogram, and P-wave dispersion was calculated as the difference between these two measures. Echocardiographic examination was also performed for each subject. Multivariate linear regression analysis with stepwise variable selection was used to evaluate parameters associated with increased P-wave dispersion in obese subjects. Maximum P-wave duration and P-wave dispersion were significantly higher in obese adolescents than control subjects (143±19 ms versus 117±20 ms and 49±15 ms versus 29±9 ms, p<0.0001 for both). P-wave dispersion was positively correlated with body mass index, waist and hip circumferences, systolic and diastolic blood pressures, total cholesterol, serum levels of low-density lipoprotein cholesterol, triglycerides, glucose, and insulin, homoeostasis model assessment for insulin resistance score, left ventricular mass, and left atrial dimension. P-wave dispersion was negatively correlated with high-density lipoprotein cholesterol levels. By multiple stepwise regression analysis, left atrial dimension (β: 0.252, p=0.008) and homoeostasis model assessment for insulin resistance (β: 0.205; p=0.009) were independently associated with increased P-wave dispersion in obese adolescents. Insulin resistance is a significant, independent predictor of P-wave dispersion in obese adolescents.

Taylor dispersion of colloidal particles in narrow channels

NASA Astrophysics Data System (ADS)

Sané, Jimaan; Padding, Johan T.; Louis, Ard A.

2015-09-01

We use a mesoscopic particle-based simulation technique to study the classic convection-diffusion problem of Taylor dispersion for colloidal discs in confined flow. When the disc diameter becomes non-negligible compared to the diameter of the pipe, there are important corrections to the original Taylor picture. For example, the colloids can flow more rapidly than the underlying fluid, and their Taylor dispersion coefficient is decreased. For narrow pipes, there are also further hydrodynamic wall effects. The long-time tails in the velocity autocorrelation functions are altered by the Poiseuille flow.

Sodium Laser Guide Star Technique, Spectroscopy and Imaging with Adaptive Optics

NASA Astrophysics Data System (ADS)

Ge, Jian

A sodium laser guide star (LGS) adaptive optics (AO) system developed at Stewart Observatory is to be used at the 6.5m MMT. Annual measurements at Kitt Peak show that the mean mesospheric sodium column density varies from ~2×109cm-2 (summer) to ~5×109cm-2 (winter). The sodium column density also varies by a factor of two during a one hour period. The first simultaneous measurements of sodium LGS brightness, sodium column density and laser power were obtained. The absolute sodium return for a continuous wave circularly polarized beam is 1.2([/pm]0.3)× 106 photons s-1m-2W-1 for the sodium column density of 3.7×109cm-2. Theoretical studies demonstrate that the 6.5m MMT LGS AO can provide Strehl ratios better than 0.15 and about 50% flux concentration within 0.2'' aperture for 1-5.5μm under median seeing. This correction will be available for the full sky. Better Strehl and higher flux concentration can be achieved with natural guide stars, but limited sky coverage. The AO corrected field-of-view is about 60''. The Arizona IR Imager and Echelle Spectrograph (ARIES) was designed to match the 6.5m MMT AO. Detection limits of more than 2 magnitude fainter can be reached with the AO over without the AO. A pre-ARIES wide field near-IR camera was designed, built and tested. The camera provides 1'' images in the near-IR over an 8.5 × 8.5arcmin2 field. The 10-σ detection limit with one minute exposures is 17.9 mag. in the K band. A prototype very high resolution cross-dispersed optical echelle spectrograph was designed and built to match the Starfire Optical Range 1.5m AO images. Interstellar KI 7698A absorption lines have been detected in the spectra of αCyg and ζPer. The spectral resolution is 250.000. About 300A wavelengths were covered in a single exposure. Total detection efficiency of 1% has been achieved. For the first time, a near-single-mode fiber with 10μm core size was applied to transmit the Mt. Wilson 100inch AO corrected beams to a spectrograph. The coupling efficiency of the fiber reached up to 70%. Spectra of αOri were recorded. The spectral resolution is 200,000. The total wavelength coverage is about 650A per exposure.

Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study.

PubMed

Esrafili, Mehdi D; Mousavian, Parisasadat; Arjomandi Rad, Farzad

2018-06-01

Using the dispersion-corrected DFT calculations, different adsorption modes of formamide molecule are studied over the pristine and Al-doped boron nitride nanosheets (BNNS). It is found that the interaction between the Al atom and its neighboring N atoms in the Al-doped BNNS is very strong, which would hinder the dispersion and clustering of the Al atoms over the BNNS surface. Unlike the pristine nanosheet, the electronic properties of Al-doped BNNS are very sensitive to the formamide adsorption. The adsorption energies of formamide over the Al-doped sheet are in the range of -0.93 to -1.85 eV, which indicates the quite strong interaction of this molecule with the surface. Moreover, the dehydrogenation of formamide over the Al-doped BNNS is examined. According to our results, the N-H bond scission of formamide is more energetically favorable than the C-H one. Copyright © 2018 Elsevier Inc. All rights reserved.

New S control chart using skewness correction method for monitoring process dispersion of skewed distributions

NASA Astrophysics Data System (ADS)

Atta, Abdu; Yahaya, Sharipah; Zain, Zakiyah; Ahmed, Zalikha

2017-11-01

Control chart is established as one of the most powerful tools in Statistical Process Control (SPC) and is widely used in industries. The conventional control charts rely on normality assumption, which is not always the case for industrial data. This paper proposes a new S control chart for monitoring process dispersion using skewness correction method for skewed distributions, named as SC-S control chart. Its performance in terms of false alarm rate is compared with various existing control charts for monitoring process dispersion, such as scaled weighted variance S chart (SWV-S); skewness correction R chart (SC-R); weighted variance R chart (WV-R); weighted variance S chart (WV-S); and standard S chart (STD-S). Comparison with exact S control chart with regards to the probability of out-of-control detections is also accomplished. The Weibull and gamma distributions adopted in this study are assessed along with the normal distribution. Simulation study shows that the proposed SC-S control chart provides good performance of in-control probabilities (Type I error) in almost all the skewness levels and sample sizes, n. In the case of probability of detection shift the proposed SC-S chart is closer to the exact S control chart than the existing charts for skewed distributions, except for the SC-R control chart. In general, the performance of the proposed SC-S control chart is better than all the existing control charts for monitoring process dispersion in the cases of Type I error and probability of detection shift.

Effect of intravenous amiodarone on QT and T peak-T end dispersions in patients with nonischemic heart failure treated with cardiac resynchronization-defibrillator therapy and electrical storm.

PubMed

Ogiso, Masataka; Suzuki, Atsushi; Shiga, Tsuyoshi; Nakai, Kenji; Shoda, Morio; Hagiwara, Nobuhisa

2015-02-01

The effect of intravenous amiodarone on spatial and transmural dispersion of ventricular repolarization in patients receiving cardiac resynchronization therapy (CRT) remains unclear. We studied 14 patients with nonischemic heart failure who received CRT with a defibrillator, experienced electrical storm and were treated with intravenous amiodarone. Each patient underwent 12-lead electrocardiography (ECG) and 187-channel repolarization interval-difference mapping electrocardiography (187-ch RIDM-ECG) before and during the intravenous administration of amiodarone infusion. A recurrence of ventricular tachyarrhythmia was observed in 2 patients during the early period of intravenous amiodarone therapy. Intravenous amiodarone increased the corrected QT interval (from 470±52 ms to 508±55 ms, P=0.003), but it significantly decreased the QT dispersion (from 107±35 ms to 49±27 ms, P=0.001), T peak-T end (Tp-e) dispersion (from 86±17 ms to 28±28 ms, P=0.001), and maximum inter-lead difference between corrected Tp-e intervals as measured by using the 187-ch RIDM-ECG (from 83±13 ms to 50±19 ms, P=0.001). Intravenous amiodarone suppressed the electrical storm and decreased the QT and Tp-e dispersions in patients treated by using CRT with a defibrillator.

Localized overlap algorithm for unexpanded dispersion energies

NASA Astrophysics Data System (ADS)

Rob, Fazle; Misquitta, Alston J.; Podeszwa, Rafał; Szalewicz, Krzysztof

2014-03-01

First-principles-based, linearly scaling algorithm has been developed for calculations of dispersion energies from frequency-dependent density susceptibility (FDDS) functions with account of charge-overlap effects. The transition densities in FDDSs are fitted by a set of auxiliary atom-centered functions. The terms in the dispersion energy expression involving products of such functions are computed using either the unexpanded (exact) formula or from inexpensive asymptotic expansions, depending on the location of these functions relative to the dimer configuration. This approach leads to significant savings of computational resources. In particular, for a dimer consisting of two elongated monomers with 81 atoms each in a head-to-head configuration, the most favorable case for our algorithm, a 43-fold speedup has been achieved while the approximate dispersion energy differs by less than 1% from that computed using the standard unexpanded approach. In contrast, the dispersion energy computed from the distributed asymptotic expansion differs by dozens of percent in the van der Waals minimum region. A further increase of the size of each monomer would result in only small increased costs since all the additional terms would be computed from the asymptotic expansion.

White dwarf stars exceeding the Chandrasekhar mass limit

NASA Astrophysics Data System (ADS)

Tomaschitz, Roman

2018-01-01

The effect of nonlinear ultra-relativistic electron dispersion on the mass-radius relation of high-mass white dwarfs is studied. The dispersion is described by a permeability tensor in the Dirac equation, generated by the ionized high-density stellar matter, which constitutes the neutralizing background of the nearly degenerate electron plasma. The electron dispersion results in a stable mass-radius relation for high-mass white dwarfs, in contrast to a mass limit in the case of vacuum permeabilities. In the ultra-relativistic regime, the dispersion relation is a power law whose amplitude and scaling exponent is inferred from mass and radius estimates of two high-mass white dwarfs, Sirius B and LHS 4033. Evidence for the existence of super-Chandrasekhar mass white dwarfs is provided by several Type Ia supernovae (e.g., SN 2013cv, SN 2003fg, SN 2007if and SN 2009dc), whose mass ejecta exceed the Chandrasekhar limit by up to a factor of two. The dispersive mass-radius relation is used to estimate the radii, central densities, Fermi temperatures, bulk and compression moduli and sound velocities of their white dwarf progenitors.

Generalized model screening potentials for Fermi-Dirac plasmas

NASA Astrophysics Data System (ADS)

Akbari-Moghanjoughi, M.

2016-04-01

In this paper, some properties of relativistically degenerate quantum plasmas, such as static ion screening, structure factor, and Thomson scattering cross-section, are studied in the framework of linearized quantum hydrodynamic theory with the newly proposed kinetic γ-correction to Bohm term in low frequency limit. It is found that the correction has a significant effect on the properties of quantum plasmas in all density regimes, ranging from solid-density up to that of white dwarf stars. It is also found that Shukla-Eliasson attractive force exists up to a few times the density of metals, and the ionic correlations are seemingly apparent in the radial distribution function signature. Simplified statically screened attractive and repulsive potentials are presented for zero-temperature Fermi-Dirac plasmas, valid for a wide range of quantum plasma number-density and atomic number values. Moreover, it is observed that crystallization of white dwarfs beyond a critical core number-density persists with this new kinetic correction, but it is shifted to a much higher number-density value of n0 ≃ 1.94 × 1037 cm-3 (1.77 × 1010 gr cm-3), which is nearly four orders of magnitude less than the nuclear density. It is found that the maximal Thomson scattering with the γ-corrected structure factor is a remarkable property of white dwarf stars. However, with the new γ-correction, the maximal scattering shifts to the spectrum region between hard X-ray and low-energy gamma-rays. White dwarfs composed of higher atomic-number ions are observed to maximally Thomson-scatter at slightly higher wavelengths, i.e., they maximally scatter slightly low-energy photons in the presence of correction.

Few layered MoO3 nano sheets-SWCNT composite thin film as supercapacitor electrode

NASA Astrophysics Data System (ADS)

Dutta, Shibsankar; Akther, Jasim; De, Sukanta

2017-05-01

The increasing demands for clean and renewable energy, the advantages of high power density, long lasting and high efficiency have made Supercapacitor as one of the major emerging energy storage device.The 2D layered metal oxide nanocomposite with SWCNT is the promising candidate for energy storage and conversion. In this work we exfoliate the crystalline bulk MoO3 by simple liquid phase exfoliation to give multi-layer MoO3 dispersed in a suitable solvent. As the electrical conductivity of MoO3 is very low so, the dispersion was used to make hybrid material with SWCNT dispersion by vacuum filtration. The SWCNT-MoO3 composite showed an areal capacitance value of 1290 µF/cm2 at 10 mV/s in PVA-H2 SO4 solid gel electrolyte. This composite based electrode provides an energy density of 0.092 µWh/cm2 and a power density of 9.54 µW/cm2 at 0.01 mA/cm2

Electromagnetic energy flux vector for a dispersive linear medium.

PubMed

Crenshaw, Michael E; Akozbek, Neset

2006-05-01

The electromagnetic energy flux vector in a dispersive linear medium is derived from energy conservation and microscopic quantum electrodynamics and is found to be of the Umov form as the product of an electromagnetic energy density and a velocity vector.

Convergence of Defect-Correction and Multigrid Iterations for Inviscid Flows

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2011-01-01

Convergence of multigrid and defect-correction iterations is comprehensively studied within different incompressible and compressible inviscid regimes on high-density grids. Good smoothing properties of the defect-correction relaxation have been shown using both a modified Fourier analysis and a more general idealized-coarse-grid analysis. Single-grid defect correction alone has some slowly converging iterations on grids of medium density. The convergence is especially slow for near-sonic flows and for very low compressible Mach numbers. Additionally, the fast asymptotic convergence seen on medium density grids deteriorates on high-density grids. Certain downstream-boundary modes are very slowly damped on high-density grids. Multigrid scheme accelerates convergence of the slow defect-correction iterations to the extent determined by the coarse-grid correction. The two-level asymptotic convergence rates are stable and significantly below one in most of the regions but slow convergence is noted for near-sonic and very low-Mach compressible flows. Multigrid solver has been applied to the NACA 0012 airfoil and to different flow regimes, such as near-tangency and stagnation. Certain convergence difficulties have been encountered within stagnation regions. Nonetheless, for the airfoil flow, with a sharp trailing-edge, residuals were fast converging for a subcritical flow on a sequence of grids. For supercritical flow, residuals converged slower on some intermediate grids than on the finest grid or the two coarsest grids.

Thermodynamically constrained correction to ab initio equations of state

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

French, Martin; Mattsson, Thomas R.

2014-07-07

We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence ofmore » the exchange-correlation functional used.« less

Device and material characterization and analytic modeling of amorphous silicon thin film transistors

NASA Astrophysics Data System (ADS)

Slade, Holly Claudia

Hydrogenated amorphous silicon thin film transistors (TFTs) are now well-established as switching elements for a variety of applications in the lucrative electronics market, such as active matrix liquid crystal displays, two-dimensional imagers, and position-sensitive radiation detectors. These applications necessitate the development of accurate characterization and simulation tools. The main goal of this work is the development of a semi- empirical, analytical model for the DC and AC operation of an amorphous silicon TFT for use in a manufacturing facility to improve yield and maintain process control. The model is physically-based, in order that the parameters scale with gate length and can be easily related back to the material and device properties. To accomplish this, extensive experimental data and 2D simulations are used to observe and quantify non- crystalline effects in the TFTs. In particular, due to the disorder in the amorphous network, localized energy states exist throughout the band gap and affect all regimes of TFT operation. These localized states trap most of the free charge, causing a gate-bias-dependent field effect mobility above threshold, a power-law dependence of the current on gate bias below threshold, very low leakage currents, and severe frequency dispersion of the TFT gate capacitance. Additional investigations of TFT instabilities reveal the importance of changes in the density of states and/or back channel conduction due to bias and thermal stress. In the above threshold regime, the model is similar to the crystalline MOSFET model, considering the drift component of free charge. This approach uses the field effect mobility to take into account the trap states and must utilize the correct definition of threshold voltage. In the below threshold regime, the density of deep states is taken into account. The leakage current is modeled empirically, and the parameters are temperature dependent to 150oC. The capacitance of the TFT can be modeled using a transmission line model, which is implemented using a small signal circuit with access resistors in series with the source and drain capacitances. This correctly reproduces the frequency dispersion in the TFT. Automatic parameter extraction routines are provided and are used to test the robustness of the model on a variety of devices from different research laboratories. The results demonstrate excellent agreement, showing that the model is suitable for device design, scaling, and implementation in the manufacturing process.

Spatial capture-recapture models allowing Markovian transience or dispersal

USGS Publications Warehouse

Royle, J. Andrew; Fuller, Angela K.; Sutherland, Chris

2016-01-01

Spatial capture–recapture (SCR) models are a relatively recent development in quantitative ecology, and they are becoming widely used to model density in studies of animal populations using camera traps, DNA sampling and other methods which produce spatially explicit individual encounter information. One of the core assumptions of SCR models is that individuals possess home ranges that are spatially stationary during the sampling period. For many species, this assumption is unlikely to be met and, even for species that are typically territorial, individuals may disperse or exhibit transience at some life stages. In this paper we first conduct a simulation study to evaluate the robustness of estimators of density under ordinary SCR models when dispersal or transience is present in the population. Then, using both simulated and real data, we demonstrate that such models can easily be described in the BUGS language providing a practical framework for their analysis, which allows us to evaluate movement dynamics of species using capture–recapture data. We find that while estimators of density are extremely robust, even to pathological levels of movement (e.g., complete transience), the estimator of the spatial scale parameter of the encounter probability model is confounded with the dispersal/transience scale parameter. Thus, use of ordinary SCR models to make inferences about density is feasible, but interpretation of SCR model parameters in relation to movement should be avoided. Instead, when movement dynamics are of interest, such dynamics should be parameterized explicitly in the model.

GRAVITATIONAL CONTRACTION VERSUS SUPERNOVA DRIVING AND THE ORIGIN OF THE VELOCITY DISPERSION–SIZE RELATION IN MOLECULAR CLOUDS

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

Ibáñez-Mejía, Juan C.; Mac Low, Mordecai-Mark; Klessen, Ralf S.

Molecular cloud (MC) observations show that clouds have non-thermal velocity dispersions that scale with the cloud size as σ ∝ R {sup 1/2} at a constant surface density, and for varying surface density scale with both the cloud’s size and surface density, σ {sup 2} ∝ R Σ. The energy source driving these chaotic motions remains poorly understood. We describe the velocity dispersions observed in a cloud population formed in a numerical simulation of a magnetized, stratified, supernova (SN)-driven, interstellar medium, including diffuse heating and radiative cooling, before and after we include the effects of the self-gravity of the gas.more » We compare the relationships between velocity dispersion, size, and surface density measured in the simulated cloud population to those found in observations of Galactic MCs. Our simulations prior to the onset of self-gravity suggest that external SN explosions alone do not drive turbulent motions of the observed magnitudes within dense clouds. On the other hand, self-gravity induces non-thermal motions as gravitationally bound clouds begin to collapse in our model, approaching the observed relations between velocity dispersion, size, and surface density. Energy conservation suggests that the observed behavior is consistent with the kinetic energy being proportional to the gravitational energy. However, the clouds in our model show no sign of reaching a stable equilibrium state at any time, even for strongly magnetized clouds. We conclude that gravitationally bound MCs are always in a state of gravitational contraction and their properties are a natural result of this chaotic collapse. In order to agree with observed star formation efficiencies, this process must be terminated by the early destruction of the clouds, presumably from internal stellar feedback.« less

Spatial dispersion in atom-surface quantum friction

DOE PAGES

Reiche, D.; Dalvit, D. A. R.; Busch, K.; ...

2017-04-15

We investigate the influence of spatial dispersion on atom-surface quantum friction. We show that for atom-surface separations shorter than the carrier's mean free path within the material, the frictional force can be several orders of magnitude larger than that predicted by local optics. In addition, when taking into account spatial dispersion effects, we show that the commonly used local thermal equilibrium approximation underestimates by approximately 95% the drag force, obtained by employing the recently reported nonequilibrium fluctuation-dissipation relation for quantum friction. Unlike the treatment based on local optics, spatial dispersion in conjunction with corrections to local thermal equilibrium change notmore » only the magnitude but also the distance scaling of quantum friction.« less

Phonon Dispersion in Amorphous Ni-Alloys

NASA Astrophysics Data System (ADS)

Vora, A. M.

2007-06-01

The well-known model potential is used to investigate the longitudinal and transverse phonon dispersion curves for six Ni-based binary amorphous alloys, viz. Ni31Dy69, Ni33Y67, Ni36Zr64, Ni50Zr50, Ni60 Nb40, and Ni81B19. The thermodynamic and elastic properties are also computed from the elastic limits of the phonon dispersion curves. The theoretical approach given by Hubbard-Beeby is used in the present study to compute the phonon dispersion curves. Five local field correction functions proposed by Hartree, Taylor, Ichimaru-Utsumi, Farid et al. and Sarkar et al. are employed to see the effect of exchange and correlation in the aforesaid properties.

Efficient anisotropic quasi-P wavefield extrapolation using an isotropic low-rank approximation

NASA Astrophysics Data System (ADS)

Zhang, Zhen-dong; Liu, Yike; Alkhalifah, Tariq; Wu, Zedong

2018-04-01

The computational cost of quasi-P wave extrapolation depends on the complexity of the medium, and specifically the anisotropy. Our effective-model method splits the anisotropic dispersion relation into an isotropic background and a correction factor to handle this dependency. The correction term depends on the slope (measured using the gradient) of current wavefields and the anisotropy. As a result, the computational cost is independent of the nature of anisotropy, which makes the extrapolation efficient. A dynamic implementation of this approach decomposes the original pseudo-differential operator into a Laplacian, handled using the low-rank approximation of the spectral operator, plus an angular dependent correction factor applied in the space domain to correct for anisotropy. We analyse the role played by the correction factor and propose a new spherical decomposition of the dispersion relation. The proposed method provides accurate wavefields in phase and more balanced amplitudes than a previous spherical decomposition. Also, it is free of SV-wave artefacts. Applications to a simple homogeneous transverse isotropic medium with a vertical symmetry axis (VTI) and a modified Hess VTI model demonstrate the effectiveness of the approach. The Reverse Time Migration applied to a modified BP VTI model reveals that the anisotropic migration using the proposed modelling engine performs better than an isotropic migration.

IN-SYNC. II. Virial Stars from Subvirial Cores—the Velocity Dispersion of Embedded Pre-main-sequence Stars in NGC 1333

NASA Astrophysics Data System (ADS)

Foster, Jonathan B.; Cottaar, Michiel; Covey, Kevin R.; Arce, Héctor G.; Meyer, Michael R.; Nidever, David L.; Stassun, Keivan G.; Tan, Jonathan C.; Chojnowski, S. Drew; da Rio, Nicola; Flaherty, Kevin M.; Rebull, Luisa; Frinchaboy, Peter M.; Majewski, Steven R.; Skrutskie, Michael; Wilson, John C.; Zasowski, Gail

2015-02-01

The initial velocity dispersion of newborn stars is a major unconstrained aspect of star formation theory. Using near-infrared spectra obtained with the APOGEE spectrograph, we show that the velocity dispersion of young (1-2 Myr) stars in NGC 1333 is 0.92 ± 0.12 km s-1 after correcting for measurement uncertainties and the effect of binaries. This velocity dispersion is consistent with the virial velocity of the region and the diffuse gas velocity dispersion, but significantly larger than the velocity dispersion of the dense, star-forming cores, which have a subvirial velocity dispersion of 0.5 km s-1. Since the NGC 1333 cluster is dynamically young and deeply embedded, this measurement provides a strong constraint on the initial velocity dispersion of newly formed stars. We propose that the difference in velocity dispersion between stars and dense cores may be due to the influence of a 70 μG magnetic field acting on the dense cores or be the signature of a cluster with initial substructure undergoing global collapse.

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: A postmortem study

PubMed Central

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q.; Ducote, Justin L.; Su, Min-Ying; Molloi, Sabee

2013-01-01

Purpose: Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. Methods: T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left–right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson's r, was used to evaluate the two image segmentation algorithms and the effect of bias field. Results: The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left–right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left–right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson's r increased from 0.86 to 0.92 with the bias field correction. Conclusions: The investigated CLIC method significantly increased the precision and accuracy of breast density quantification using breast MRI images by effectively correcting the bias field. It is expected that a fully automated computerized algorithm for breast density quantification may have great potential in clinical MRI applications. PMID:24320536

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: a postmortem study.

PubMed

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q; Ducote, Justin L; Su, Min-Ying; Molloi, Sabee

2013-12-01

Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left-right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson's r, was used to evaluate the two image segmentation algorithms and the effect of bias field. The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left-right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left-right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson's r increased from 0.86 to 0.92 with the bias field correction. The investigated CLIC method significantly increased the precision and accuracy of breast density quantification using breast MRI images by effectively correcting the bias field. It is expected that a fully automated computerized algorithm for breast density quantification may have great potential in clinical MRI applications.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

NASA Astrophysics Data System (ADS)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Responses of the soft coral Xenia elongata following acute exposure to a chemical dispersant.

PubMed

Studivan, Michael S; Hatch, Walter I; Mitchelmore, Carys L

2015-01-01

Limited toxicology data are available regarding oil dispersant exposure to coral species. Corexit® EC9500A (Corexit) is a commonly applied dispersant most well known for its use after the Deepwater Horizon spill in April, 2010. There is limited evidence that Corexit can cause a bleaching response in corals. The aims of the study were: (1) to determine the extent of bleaching after acute 24 h and 72 h exposures of sublethal concentrations (0-50 ppm) of Corexit to the pulsing soft coral Xenia elongata and (2) to investigate a percent symbiont loss calculation using zooxanthellae density. The percent symbiont loss calculation was compared to a traditional metric of normalizing zooxanthellae density to soluble protein content. Percent symbiont loss was an effective measure of coral stress in acute Corexit exposures, while protein normalized zooxanthellae density was more variable. The bleaching data suggest a positive relationship between dispersant concentration and percent symbiont loss, culminating in excessive tissue necrosis and coral mortality within 72 h in high concentration exposures (p < 0.001). Percent beaching ranged from 25% in 5 ppm exposures to 100% in 50 ppm exposures. Corexit also caused a significant decrease in pulse activity (p < 0.0001) and relative oxygen saturation (p < 0.001), possibly indicating a reduction in photosynthetic efficiency. This study and other similar research indicate that dispersant exposure is highly damaging to marine organisms, including ecologically important coral species.

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Atomic-Resolution X-ray Energy-Dispersive Spectroscopy Chemical Mapping of Substitutional Dy Atoms in a High-Coercivity Neodymium Magnet

NASA Astrophysics Data System (ADS)

Itakura, Masaru; Watanabe, Natsuki; Nishida, Minoru; Daio, Takeshi; Matsumura, Syo

2013-05-01

We have investigated local element distributions in a Dy-doped Nd2Fe14B hot-deformed magnet by atomic-column resolution chemical mapping using an X-ray energy-dispersive spectrometer (XEDS) attached to an aberration-corrected scanning transmission electron microscope (Cs-corrected STEM). The positions of the Nd and Dy atomic columns were visualized in the XEDS maps. The substitution of Dy was limited to a surface layer 2-3 unit cells thick in the Nd2Fe14B grains, and the Dy atoms preferentially occupied the 4f-Nd sites of Nd2Fe14B. These results provide further insights into the principal mechanism governing the coercivity enhancement due to Dy doping.

Keesom coefficients in gases

NASA Astrophysics Data System (ADS)

Magnasco, Valerio; Battezzati, Michele; Rapallo, Arnaldo; Costa, Camilla

2006-09-01

T-dependent long-range Keesom coefficients are evaluated up to the R-10 term for small values of the dimensionless parameter |a|. For large values of |a| corrections must be introduced mostly for the dipole-dipole term, the correct values of C6 being best obtained from a recently derived asymptotic formula. The corresponding attractive energies are the isotropic electrostatic contributions to the interaction energy and are temperature-dependent. Comparison with long-range induction and dispersion energy results for some simple polar axially symmetric molecules in the gas phase shows that at R = 10 a0 and T = 293 K the electrostatic dipole-dipole component is dominant for ∣ a11∣ > 0.5. For centrosymmetric molecules the corresponding electrostatic contribution is usually negligible with respect to dispersion.

Hindrance Velocity Model for Phase Segregation in Suspensions of Poly-dispersed Randomly Oriented Spheroids

NASA Astrophysics Data System (ADS)

Faroughi, S. A.; Huber, C.

2015-12-01

Crystal settling and bubbles migration in magmas have significant effects on the physical and chemical evolution of magmas. The rate of phase segregation is controlled by the force balance that governs the migration of particles suspended in the melt. The relative velocity of a single particle or bubble in a quiescent infinite fluid (melt) is well characterized; however, the interplay between particles or bubbles in suspensions and emulsions and its effect on their settling/rising velocity remains poorly quantified. We propose a theoretical model for the hindered velocity of non-Brownian emulsions of nondeformable droplets, and suspensions of spherical solid particles in the creeping flow regime. The model is based on three sets of hydrodynamic corrections: two on the drag coefficient experienced by each particle to account for both return flow and Smoluchowski effects and a correction on the mixture rheology to account for nonlocal interactions between particles. The model is then extended for mono-disperse non-spherical solid particles that are randomly oriented. The non-spherical particles are idealized as spheroids and characterized by their aspect ratio. The poly-disperse nature of natural suspensions is then taken into consideration by introducing an effective volume fraction of particles for each class of mono-disperse particles sizes. Our model is tested against new and published experimental data over a wide range of particle volume fraction and viscosity ratios between the constituents of dispersions. We find an excellent agreement between our model and experiments. We also show two significant applications for our model: (1) We demonstrate that hindered settling can increase mineral residence time by up to an order of magnitude in convecting magma chambers. (2) We provide a model to correct for particle interactions in the conventional hydrometer test to estimate the particle size distribution in soils. Our model offers a greatly improved agreement with the results obtained with direct measurement methods such as laser diffraction.

Disentangling the role of seed bank and dispersal in plant metapopulation dynamics using patch occupancy surveys.

PubMed

Manna, F; Pradel, R; Choquet, R; Fréville, H; Cheptou, P-O

2017-10-01

In plants, the presence of a seed bank challenges the application of classical metapopulation models to aboveground presence surveys; ignoring seed bank leads to overestimated extinction and colonization rates. In this article, we explore the possibility to detect seed bank using hidden Markov models in the analysis of aboveground patch occupancy surveys of an annual plant with limited dispersal. Patch occupancy data were generated by simulation under two metapopulation sizes (N = 200 and N = 1,000 patches) and different metapopulation scenarios, each scenario being a combination of the presence/absence of a 1-yr seed bank and the presence/absence of limited dispersal in a circular 1-dimension configuration of patches. In addition, because local conditions often vary among patches in natural metapopulations, we simulated patch occupancy data with heterogeneous germination rate and patch disturbance. Seed bank is not observable from aboveground patch occupancy surveys, hence hidden Markov models were designed to account for uncertainty in patch occupancy. We explored their ability to retrieve the correct scenario. For 10 yr surveys and metapopulation sizes of N = 200 or 1,000 patches, the correct metapopulation scenario was detected at a rate close to 100%, whatever the underlying scenario considered. For smaller, more realistic, survey duration, the length for a reliable detection of the correct scenario depends on the metapopulation size: 3 yr for N = 1,000 and 6 yr for N = 200 are enough. Our method remained powerful to disentangle seed bank from dispersal in the presence of patch heterogeneity affecting either seed germination or patch extinction. Our work shows that seed bank and limited dispersal generate different signatures on aboveground patch occupancy surveys. Therefore, our method provides a powerful tool to infer metapopulation dynamics in a wide range of species with an undetectable life form. © 2017 by the Ecological Society of America.

Long-distance seed and pollen dispersal inferred from spatial genetic structure in the very low-density rainforest tree, Baillonella toxisperma Pierre, in Central Africa.

PubMed

Ndiade-Bourobou, D; Hardy, O J; Favreau, B; Moussavou, H; Nzengue, E; Mignot, A; Bouvet, J-M

2010-11-01

We analysed the spatial distribution of genetic diversity to infer gene flow for Baillonella toxisperma Pierre (Moabi), a threatened entomophilous pollinated and animal-dispersed Central African tree, with typically low density (5-7 adults trees/km(2)). Fifteen nuclear and three universal chloroplast microsatellites markers were used to type 247 individuals localized in three contiguous areas with differing past logging intensity. These three areas were within a natural forest block of approximately 2886 km(2) in Gabon. Expected heterozygosity and chloroplast diversity were He(nuc) = 0.570 and H(cp) = 0.761, respectively. F(IS) was only significant in one area (F(IS) = 0.076, P < 0.01) and could be attributed to selfing. For nuclear loci, Bayesian clustering did not detect discrete gene pools within and between the three areas and global differentiation (F(STnuc) = 0.007, P > 0.05) was not significant, suggesting that they are one population. At the level of the whole forest, both nuclear and chloroplast markers revealed a weak correlation between genetic relatedness and spatial distance between individuals: Sp(nuc) = 0.003 and Sp(cp) = 0.015, respectively. The extent of gene flow (σ) was partitioned into global gene flow (σ(g)) from 6.6 to 9.9 km, seed dispersal (σ(s)) from 4.0 to 6.3 km and pollen dispersal (σ(p)) from 9.8 to 10.8 km. These uncommonly high dispersal distances indicate that low-density canopy trees in African rainforests could be connected by extensive gene flow, although, given the current threats facing many seed disperser species in Central Africa, this may no longer be the case. © 2010 Blackwell Publishing Ltd.

The relation between pre-eruptive bubble size distribution, ash particle morphology, and their internal density: Implications to volcanic ash transport and dispersion models

NASA Astrophysics Data System (ADS)

Proussevitch, Alexander

2014-05-01

Parameterization of volcanic ash transport and dispersion (VATD) models strongly depends on particle morphology and their internal properties. Shape of ash particles affects terminal fall velocities (TFV) and, mostly, dispersion. Internal density combined with particle size has a very strong impact on TFV and ultimately on the rate of ash cloud thinning and particle sedimentation on the ground. Unlike other parameters, internal particle density cannot be measured directly because of the micron scale sizes of fine ash particles, but we demonstrate that it varies greatly depending on the particle size. Small simple type ash particles (fragments of bubble walls, 5-20 micron size) do not contain whole large magmatic bubbles inside and their internal density is almost the same as that of volcanic glass matrix. On the other side, the larger compound type ash particles (>40 microns for silicic fine ashes) always contain some bubbles or the whole spectra of bubble size distribution (BSD), i.e. bubbles of all sizes, bringing their internal density down as compared to simple ash. So, density of the larger ash particles is a function of the void fraction inside them (magmatic bubbles) which, in turn, is controlled by BSD. Volcanic ash is a product of the fragmentation of magmatic foam formed by pre-eruptive bubble population and characterized by BSD. The latter can now be measured from bubble imprints on ash particle surfaces using stereo-scanning electron microscopy (SSEM) and BubbleMaker software developed at UNH, or using traditional high-resolution X-Ray tomography. In this work we present the mathematical and statistical formulation for this problem connecting internal ash density with particle size and BSD, and demonstrate how the TFV of the ash population is affected by variation of particle density.

Dispersive charge density wave excitations in Bi 2Sr 2CaCu 2O 8+δ [Dispersive charge density wave excitations and temperature dependent commensuration in Bi 2Sr 2CaCu 2O 8+δ

DOE PAGES

Chaix, L.; Ghiringhelli, G.; Peng, Y. Y.; ...

2017-06-12

Experimental evidence on high-T c cuprates reveals ubiquitous charge density wave (CDW) modulations, which coexist with superconductivity. Although the CDW had been predicted by theory, important questions remain about the extent to which the CDW influences lattice and charge degrees of freedom and its characteristics as functions of doping and temperature. These questions are intimately connected to the origin of the CDW and its relation to the mysterious cuprate pseudogap. We use ultrahigh-resolution resonant inelastic X-ray scattering to reveal new CDW character in underdoped Bi 2.2Sr 1.8Ca 0.8Dy 0.2Cu 2O 8+δ. At low temperature, we observe dispersive excitations from anmore » incommensurate CDW that induces anomalously enhanced phonon intensity, unseen using other techniques. Furthermore, near the pseudogap temperature T*, the CDW persists, but the associated excitations significantly weaken with an indication of CDW wavevector shift. The dispersive CDW excitations, phonon anomaly, and analysis of the CDW wavevector provide a comprehensive momentum-space picture of complex CDW behaviour and point to a closer relationship with the pseudogap state.« less

Extracting transient Rayleigh wave and its application in detecting quality of highway roadbed

USGS Publications Warehouse

Liu, J.; Xia, J.; Luo, Y.; Li, X.; Xu, S.; ,

2004-01-01

This paper first explains the tau-p mapping method of extracting Rayleigh waves (LR waves) from field shot gathers. It also explains a mathematical model of physical character parameters of quality of high-grade roads. This paper then discusses an algorithm of computing dispersion curves using adjacent channels. Shear velocity and physical character parameters are obtained by inversion of dispersion curves. The algorithm using adjacent channels to calculating dispersion curves eliminates average effects that exist by using multi-channels to obtain dispersion curves so that it improves longitudinal and transverse resolution of LR waves and precision of non-invasive detection, and also broadens its application fields. By analysis of modeling results of detached computation of the ground roll and real examples of detecting density and pressure strength of a high-grade roadbed, and by comparison of shallow seismic image method with borehole cores, we concluded that: 1 the abnormal scale and configuration obtained by LR waves are mostly the same as the result of shallow seismic image method; 2 an average relative error of density obtained from LR waves inversion is 1.6% comparing with borehole coring; 3 transient LR waves in detecting density and pressure strength of a high-grade roadbed is feasible and effective.

Dispersion of the corrected QT interval in the electrocardiogram of the ex-prisoners of war.

PubMed

Corović, Naima; Duraković, Zijad; Misigoj-Duraković, Marjeta

2003-04-01

The study of electrocardiograms (ECGs) was performed in a subgroup of 181 men, ex-prisoners of war with mean age 35.8+/-11.0 years and mean duration of imprisonment 164.5+/-87.1 days, chosen at random from the total sample of released prisoners (N=1458). The control group was pair-matched. The analysis of ECGs was done according to the Minnesota code, and Bazett's formula gave the values of the corrected QT interval (QT(c)). The dispersion of the QT(c) interval is determined by the difference between the longest and the shortest measured QT(c) interval in each ECG lead. The results of descriptive statistics in the group of ex-prisoners showed the range of QT(c) dispersion of 8.0-122.0 ms (mean 52.4+/-21.6 ms), while in the control group the range was 6.0-72.0 ms (mean 30.4+/-13.8 ms) (df=360, t=11.536; P<0.001). The QT(c) interval from 422.0 to 480.0 ms had 60.2% ex-prisoners and 30.4% controls, while a QT(c) interval over 480.0 ms had 19.3% ex-prisoners and 1.10% controls (P<0.0001). In the ex-prisoners group, the QT(c) dispersion over 50 ms was present in 51.4%; of those, a dispersion of 95 ms and more was found in 3.9%, while in the controls a QT(c) dispersion over 50 ms was found in 8.3%, but a dispersion of 95 ms and more was not recorded (P<0.0001). The odds ratio estimated for the prolonged QT(c) interval was 8.467 and for enlarged QT(c) dispersion it was 11.695 in the ex-prisoners versus controls (P<0.001). In conclusion, persons exposed to long-term maltreatment in detention camps have significantly greater QT(c) dispersion, as well as a higher relative risk of prolonged QT(c) interval and greater QT(c) dispersion than a control group.

Nanocrystal dispersed amorphous alloys

NASA Technical Reports Server (NTRS)

Perepezko, John H. (Inventor); Allen, Donald R. (Inventor); Foley, James C. (Inventor)

2001-01-01

Compositions and methods for obtaining nanocrystal dispersed amorphous alloys are described. A composition includes an amorphous matrix forming element (e.g., Al or Fe); at least one transition metal element; and at least one crystallizing agent that is insoluble in the resulting amorphous matrix. During devitrification, the crystallizing agent causes the formation of a high density nanocrystal dispersion. The compositions and methods provide advantages in that materials with superior properties are provided.

Valence holes observed in nanodiamonds dispersed in water

NASA Astrophysics Data System (ADS)

Petit, Tristan; Pflüger, Mika; Tolksdorf, Daniel; Xiao, Jie; Aziz, Emad F.

2015-02-01

Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed.Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed. Electronic supplementary information (ESI) available: Experimental methods, details on XAS/XES normalization and background correction procedures. See DOI: 10.1039/c4nr06639a

Dependence with air density of the response of the PTW SourceCheck ionization chamber for low energy brachytherapy sources.

PubMed

Tornero-López, Ana M; Guirado, Damián; Perez-Calatayud, Jose; Ruiz-Arrebola, Samuel; Simancas, Fernando; Gazdic-Santic, Maja; Lallena, Antonio M

2013-12-01

Air-communicating well ionization chambers are commonly used to assess air kerma strength of sources used in brachytherapy. The signal produced is supposed to be proportional to the air density within the chamber and, therefore, a density-independent air kerma strength is obtained when the measurement is corrected to standard atmospheric conditions using the usual temperature and pressure correction factor. Nevertheless, when assessing low energy sources, the ionization chambers may not fulfill that condition and a residual density dependence still remains after correction. In this work, the authors examined the behavior of the PTW 34051 SourceCheck ionization chamber when measuring the air kerma strength of (125)I seeds. Four different SourceCheck chambers were analyzed. With each one of them, two series of measurements of the air kerma strength for (125)I selectSeed(TM) brachytherapy sources were performed inside a pressure chamber and varying the pressure in a range from 747 to 1040 hPa (560 to 780 mm Hg). The temperature and relative humidity were kept basically constant. An analogous experiment was performed by taking measurements at different altitudes above sea level. Contrary to other well-known ionization chambers, like the HDR1000 PLUS, in which the temperature-pressure correction factor overcorrects the measurements, in the SourceCheck ionization chamber they are undercorrected. At a typical atmospheric situation of 933 hPa (700 mm Hg) and 20 °C, this undercorrection turns out to be 1.5%. Corrected measurements show a residual linear dependence on the density and, as a consequence, an additional density dependent correction must be applied. The slope of this residual linear density dependence is different for each SourceCheck chamber investigated. The results obtained by taking measurements at different altitudes are compatible with those obtained with the pressure chamber. Variations of the altitude and changes in the weather conditions may produce significant density corrections, and that effect should be taken into account. This effect is chamber-dependent, indicating that a specific calibration is necessary for each particular chamber. To our knowledge, this correction has not been considered so far for SourceCheck ionization chambers, but its magnitude cannot be neglected in clinical practice. The atmospheric pressure and temperature at which the chamber was calibrated need to be taken into account, and they should be reported in the calibration certificate. In addition, each institution should analyze the particular response of its SourceCheck ionization chamber and compute the adequate correction factors. In the absence of a suitable pressure chamber, a possibility for this assessment is to take measurements at different altitudes, spanning a wide enough air density range.

Dependence with air density of the response of the PTW SourceCheck ionization chamber for low energy brachytherapy sources

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

Tornero-López, Ana M.; Guirado, Damián; Ruiz-Arrebola, Samuel

2013-12-15

Purpose: Air-communicating well ionization chambers are commonly used to assess air kerma strength of sources used in brachytherapy. The signal produced is supposed to be proportional to the air density within the chamber and, therefore, a density-independent air kerma strength is obtained when the measurement is corrected to standard atmospheric conditions using the usual temperature and pressure correction factor. Nevertheless, when assessing low energy sources, the ionization chambers may not fulfill that condition and a residual density dependence still remains after correction. In this work, the authors examined the behavior of the PTW 34051 SourceCheck ionization chamber when measuring themore » air kerma strength of {sup 125}I seeds.Methods: Four different SourceCheck chambers were analyzed. With each one of them, two series of measurements of the air kerma strength for {sup 125}I selectSeed{sup TM} brachytherapy sources were performed inside a pressure chamber and varying the pressure in a range from 747 to 1040 hPa (560 to 780 mm Hg). The temperature and relative humidity were kept basically constant. An analogous experiment was performed by taking measurements at different altitudes above sea level.Results: Contrary to other well-known ionization chambers, like the HDR1000 PLUS, in which the temperature-pressure correction factor overcorrects the measurements, in the SourceCheck ionization chamber they are undercorrected. At a typical atmospheric situation of 933 hPa (700 mm Hg) and 20 °C, this undercorrection turns out to be 1.5%. Corrected measurements show a residual linear dependence on the density and, as a consequence, an additional density dependent correction must be applied. The slope of this residual linear density dependence is different for each SourceCheck chamber investigated. The results obtained by taking measurements at different altitudes are compatible with those obtained with the pressure chamber.Conclusions: Variations of the altitude and changes in the weather conditions may produce significant density corrections, and that effect should be taken into account. This effect is chamber-dependent, indicating that a specific calibration is necessary for each particular chamber. To our knowledge, this correction has not been considered so far for SourceCheck ionization chambers, but its magnitude cannot be neglected in clinical practice. The atmospheric pressure and temperature at which the chamber was calibrated need to be taken into account, and they should be reported in the calibration certificate. In addition, each institution should analyze the particular response of its SourceCheck ionization chamber and compute the adequate correction factors. In the absence of a suitable pressure chamber, a possibility for this assessment is to take measurements at different altitudes, spanning a wide enough air density range.« less

Validation of DWI pre-processing procedures for reliable differentiation between human brain gliomas.

PubMed

Vellmer, Sebastian; Tonoyan, Aram S; Suter, Dieter; Pronin, Igor N; Maximov, Ivan I

2018-02-01

Diffusion magnetic resonance imaging (dMRI) is a powerful tool in clinical applications, in particular, in oncology screening. dMRI demonstrated its benefit and efficiency in the localisation and detection of different types of human brain tumours. Clinical dMRI data suffer from multiple artefacts such as motion and eddy-current distortions, contamination by noise, outliers etc. In order to increase the image quality of the derived diffusion scalar metrics and the accuracy of the subsequent data analysis, various pre-processing approaches are actively developed and used. In the present work we assess the effect of different pre-processing procedures such as a noise correction, different smoothing algorithms and spatial interpolation of raw diffusion data, with respect to the accuracy of brain glioma differentiation. As a set of sensitive biomarkers of the glioma malignancy grades we chose the derived scalar metrics from diffusion and kurtosis tensor imaging as well as the neurite orientation dispersion and density imaging (NODDI) biophysical model. Our results show that the application of noise correction, anisotropic diffusion filtering, and cubic-order spline interpolation resulted in the highest sensitivity and specificity for glioma malignancy grading. Thus, these pre-processing steps are recommended for the statistical analysis in brain tumour studies. Copyright © 2017. Published by Elsevier GmbH.

A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

NASA Astrophysics Data System (ADS)

Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

2013-01-01

The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

Defect and void evolution in oxide dispersion strengthened ferritic steels under 3.2 MeV Fe + ion irradiation with simultaneous helium injection

NASA Astrophysics Data System (ADS)

Kim, I.-S.; Hunn, J. D.; Hashimoto, N.; Larson^1, D. L.; Maziasz, P. J.; Miyahara, K.; Lee, E. H.

2000-08-01

In an attempt to explore the potential of oxide dispersion strengthened (ODS) ferritic steels for fission and fusion structural materials applications, a set of ODS steels with varying oxide particle dispersion were irradiated at 650°C, using 3.2 MeV Fe + and 330 keV He + ions simultaneously. The void formation mechanisms in these ODS steels were studied by juxtaposing the response of a 9Cr-2WVTa ferritic/martensitic steel and solution annealed AISI 316LN austenitic stainless steel under the same irradiation conditions. The results showed that void formation was suppressed progressively by introducing and retaining a higher dislocation density and finer precipitate particles. Theoretical analyses suggest that the delayed onset of void formation in ODS steels stems from the enhanced point defect recombination in the high density dislocation microstructure, lower dislocation bias due to oxide particle pinning, and a very fine dispersion of helium bubbles caused by trapping helium atoms at the particle-matrix interfaces.

Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

PubMed Central

Proynov, Emil; Liu, Fenglai; Gan, Zhengting; Wang, Matthew; Kong, Jing

2015-01-01

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C9 dispersion coefficients is done in a non-empirical fashion. The obtained C9 values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C9 values for a series of benzene trimers and find a good agreement with high-level ab initio values reported recently in the literature. For the question of damping of the three-body dispersion at short distances, we propose two damping schemes and optimize them based on the benzene trimers data, and the fitted analytic potentials of He3 and Ar3 trimers fitted to the results of high-level wavefunction theories available from the literature. Both damping schemes respond well to the optimization of two parameters. PMID:26328836

Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

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

Proynov, Emil; Wang, Matthew; Kong, Jing, E-mail: jing.kong@mtsu.edu

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C{sub 9} dispersion coefficients is done in a non-empirical fashion. The obtained C{sub 9} values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C{sub 9} values for a series of benzene trimers and find a good agreement with high-level ab initio values reported recently in the literature. For the question of damping of the three-body dispersion at shortmore » distances, we propose two damping schemes and optimize them based on the benzene trimers data, and the fitted analytic potentials of He{sub 3} and Ar{sub 3} trimers fitted to the results of high-level wavefunction theories available from the literature. Both damping schemes respond well to the optimization of two parameters.« less

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.

PubMed

López-Carballeira, Diego; Ruipérez, Fernando

2016-04-01

The evaluation of four high-level composite methods based on the modification of Gaussian-3 (G3) theory for radicals and 18 exchange-correlation density functionals, including modern long-range and dispersion-corrected functionals, in the modelization of singlet diradicals has been performed in this work. Structural parameters and properties such as singlet-triplet gaps, electron affinities, ionization potentials, dipole moments, enthalpies of formation, and bond dissociation energies have been calculated in a set of six well-characterized singlet diradicals, and benchmarked against experimental data and wavefunction-based CASSCF/CASPT2 calculations. The complexity of the open-shell singlet ground state is revealed in the difficulties to properly represent the diradical character reported by some DFT functionals, specially those that do not comprise a certain amount of Hartree-Fock exchange in their formulation. We find that STGs, EAs, dipole moments, and thermochemical properties are, in general, satisfactorily calculated, while for IPs larger deviations with respect to the experiments are found in all cases. The best overall performance is accounted for by hybrid functionals, including some of the long-range corrected functionals, but also pure functionals, comprising the kinetic energy density in their formulation, are found to be competent. Composite methods perform satisfactorily, especially G3(MP2)-RAD and G3X(MP2)-RAD, which calculate singlet-triplet gaps and electron affinities more accurately. On the other hand, G3-RAD and G3X-RAD provide better ionization potentials. This study emphasizes that the use of recently developed functionals, within the broken symmetry approximation, is an appropriate tool for the simulation of organic singlet diradicals, with similar accuracy compared to more expensive composite methods. Nevertheless, suitable selection of the methodology is still crucial for the accomplishment of accurate results.

A new DFT functional based on spin-states and SN2 barriers

NASA Astrophysics Data System (ADS)

Swart, M.; Solà, M.; Bickelhaupt, F. M.

2012-12-01

We recently reported a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π-π stacking energies.1 It was achieved by smoothly switching from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gradient s, with values from s=0.1 to s=10, we could determine which part of the exchange functional determines its behavior for the different interactions. Based on the thus obtained results, we created a new exchange functional that showed the good results of OPBE for reaction barriers and spin-state energies, and combined it with the good (H-bonds) and reasonable (π-stacking) results of PBE for weak interactions. In other words, it combined the best of OPBE with the best of PBE. Encouraged by these good results, we have further improved the new exchange functional and fine-tuned its parameters.2 Similar to the switched functional from ref. 1, our new SSB functional2 works well for SN2 barriers (see e.g. ref. 3), spin states and H-bonding interactions. Moreover, by including Grimme's dispersion corrections4,5 (to give our final SSB-D functional) it also works well for π-π stacking interactions.2 In summary, we have constructed a new GGA exchange functional that when combined with the sPBE correlation functional6 gives the correct spin ground-state of iron complexes, and small deviations for SN2 barriers (2.7 kcalṡmol-1), geometries (0.005 Å), Hbond distances (0.012 Å), weak interactions (S22 set, 0.5 kcalṡmol-1), and transition-metal ligand distances (0.008 Å).

Remote sensing of electron density and ion composition using nonducted whistler observations on OGO 1 and Van Allen Probes

NASA Astrophysics Data System (ADS)

Sonwalkar, V. S.; Butler, J.; Reddy, A.

2017-12-01

We present a new method to remotely measure magnetospheric electron density and ion composition using lightning generated nonducted whistlers observed on a satellite. Electron and ion densities play important roles in magnetospheric processes such as wave-particle interactions in the equatorial region and ion-neutral dynamics in the ionosphere, and are important for calculating space weather effects such as particle precipitation, GPS scintillations, and satellite drag. The nonducted whistler resulting from a single lightning appears on a spectrogram as a series of magnetospherically reflected traces with characteristic dispersion (time delay versus frequency) and upper and lower cut off frequencies. Ray tracing simulations show that these observed characteristics depend on the magnetospheric electron density and ion composition. The cut off frequencies depend on both electron density and ion composition. The dispersion depends strongly on electron density, but weakly on ion composition. Using an iterative process to fit the measured dispersion and cutoff frequencies to those obtained from ray tracing simulations, it is possible to construct the electron and ion density profiles of the magnetosphere. We demonstrate our method by applying it to nonducted whistlers observed on OGO 1 and Van Allen probe satellites. In one instance (08 Nov 1965), whistler traces observed on OGO 1 (L = 2.4, λm = -6°) displayed a few seconds of dispersion and cutoff frequencies in the 1-10 kHz range. Ray tracing analysis showed that a diffusive equilibrium density model with the following parameters can reproduce the observed characteristics of the whistler traces: 1900 el/cc at L=2.4 and the equator, 358,000 el/cc at F2 peak (hmF2 = 220 km), the relative ion concentrations αH+ = 0.2, αHe+ = 0.2, and αO+ = 0.6 at 1000 km, and temperature 1600 K. The method developed here can be applied to whistlers observed on the past, current, and future magnetospheric satellite missions carrying wave instrument (e.g. OGO, ISEE 1, DE 1, POLAR, CLUSTER, Van Allen Probes). The method can be easily extended to make tomographic measurements of magnetospheric electron and ion density by analyzing a series of whistlers observed along the satellite orbit.