Resonance dispersion interaction of alkali metal atoms in Rydberg states

NASA Astrophysics Data System (ADS)

Kamenski, A. A.; Mokhnenko, S. N.; Ovsyannikov, V. D.

2017-06-01

With the use of second-order perturbation theory in the long-range interatomic interaction for the degenerate states of two Rydberg atoms we have obtained a general formula for the dependence of atomic interaction energy on the interatomic distance R in the presence of the Förster resonance. Inside of the ‘Förster sphere’ (R < RF) this dependence transforms to the formula for electric dipole interaction energy ΔEd - d = C3/R3 and for R > RF it transforms to the formula for the van der Waals interaction energy ΔEVdW = -C6/R6. The van der Waals constant C6 is represented as an expansion in terms of irreducible components which define the dependence on the interatomic axis orientation relative to the quantisation axis of projections M of the total angular momentum J. The numerical values of the irreducible components of tensor C6 were calculated for rubidium atoms in the same Rydberg states |nlJM> with large quantum numbers n. We present the calculated resonance interaction energy of two rubidium atoms in the states |43D5/2M>, whose total energy exceeds by only 8 MHz the total energy of one of the atoms in the state |45P3/2M> and of the other in the state |41F7/2M>.

Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

PubMed

Czyznikowska, Z; Góra, R W; Zaleśny, R; Lipkowski, P; Jarzembska, K N; Dominiak, P M; Leszczynski, J

2010-07-29

A set of nearly 100 crystallographic structures was analyzed using ab initio methods in order to verify the effect of the conformational variability of Watson-Crick guanine-cytosine and adenine-thymine base pairs on the intermolecular interaction energy and its components. Furthermore, for the representative structures, a potential energy scan of the structural parameters describing mutual orientation of the base pairs was carried out. The results were obtained using the hybrid variational-perturbational interaction energy decomposition scheme. The electron correlation effects were estimated by means of the second-order Møller-Plesset perturbation theory and coupled clusters with singles and doubles method adopting AUG-cc-pVDZ basis set. Moreover, the characteristics of hydrogen bonds in complexes, mimicking those appearing in B-DNA, were evaluated using topological analysis of the electron density. Although the first-order electrostatic energy is usually the largest stabilizing component, it is canceled out by the associated exchange repulsion in majority of the studied crystallographic structures. Therefore, the analyzed complexes of the nucleic acid bases appeared to be stabilized mainly by the delocalization component of the intermolecular interaction energy which, in terms of symmetry adapted perturbation theory, encompasses the second- and higher-order induction and exchange-induction terms. Furthermore, it was found that the dispersion contribution, albeit much smaller in terms of magnitude, is also a vital stabilizing factor. It was also revealed that the intermolecular interaction energy and its components are strongly influenced by four (out of six) structural parameters describing mutual orientation of bases in Watson-Crick pairs, namely shear, stagger, stretch, and opening. Finally, as a part of a model study, much of the effort was devoted to an extensive testing of the UBDB databank. It was shown that the databank quite successfully reproduces the electrostatic energy determined with the aid of ab initio methods.

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction.

PubMed

Lombardi, Andrea; Pirani, Fernando; Laganà, Antonio; Bartolomei, Massimiliano

2016-06-15

In this work, we exploit a new formulation of the potential energy and of the related computational procedures, which embodies the coupling between the intra and intermolecular components, to characterize possible propensities of the collision dynamics in energy transfer processes of interest for simulation and control of phenomena occurring in a variety of equilibrium and nonequilibrium environments. The investigation reported in the paper focuses on the prototype CO2 -N2 system, whose intramolecular component of the interaction is modeled in terms of a many body expansion while the intermolecular component is modeled in terms of a recently developed bonds-as-interacting-molecular-centers' approach. The main advantage of this formulation of the potential energy surface is that of being (a) truly full dimensional (i.e., all the variations of the coordinates associated with the molecular vibrations and rotations on the geometrical and electronic structure of the monomers, are explicitly taken into account without freezing any bonds or angles), (b) more flexible than other usual formulations of the interaction and (c) well suited for fitting procedures better adhering to accurate ab initio data and sensitive to experimental arrangement dependent information. Specific attention has been given to the fact that a variation of vibrational and rotational energy has a higher (both qualitative and quantitative) impact on the energy transfer when a more accurate formulation of the intermolecular interaction (with respect to that obtained when using rigid monomers) is adopted. This makes the potential energy surface better suited for the kinetic modeling of gaseous mixtures in plasma, combustion and atmospheric chemistry computational applications. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

PubMed

Langner, Karol M; Kedzierski, Pawel; Sokalski, W Andrzej; Leszczynski, Jerzy

2006-05-18

On the basis of the crystallographic structures of three nucleic acid intercalation complexes involving ethidium and proflavine, we have analyzed the interaction energies between intercalator chromophores and their four nearest bases, using a hybrid variation-perturbation method at the second-order Møller-Plesset theory level (MP2) with a 6-31G(d,p) basis set. A total MP2 interaction energy minimum precisely reproduces the crystallographic position of the ethidium chromophore in the intercalation plane between UA/AU bases. The electrostatic component constitutes the same fraction of the total energy for all three studied structures. The multipole electrostatic interaction energy, calculated from cumulative atomic multipole moments (CAMMs), was found to converge only after including components above the fifth order. CAMM interaction surfaces, calculated on grids in the intercalation planes of these structures, reasonably reproduce the alignment of intercalators in crystal structures; they exhibit additional minima in the direction of the DNA grooves, however, which also need to be examined at higher theory levels if no crystallographic data are given.

Test of interaction models up to 40 PeV by studying hadronic cores of EAS

NASA Astrophysics Data System (ADS)

KASCADE Collaboration; Apel, W. D.; Badea, A. F.; Bekk, K.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Daumiller, K.; Doll, P.; Engel, R.; Engler, J.; Gils, H. J.; Glasstetter, R.; Haungs, A.; Heck, D.; Hörandel, J. R.; Kampert, K.-H.; Klages, H. O.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Oehlschläger, J.; Ostapchenko, S.; Petcu, M.; Pierog, T.; Rebel, H.; Risse, A.; Risse, M.; Roth, M.; Schatz, G.; Schieler, H.; Ulrich, H.; van Buren, J.; Weindl, A.; Wochele, J.; Zabierowski, J.

2007-12-01

The interpretation of extensive air shower measurements often requires a comparison with shower simulations in the atmosphere. These calculations rely on hadronic interaction models which have to extrapolate into kinematical and energy regions not explored by present-day collider experiments. The KASCADE experiment with its large hadron calorimeter and the detector array for the electromagnetic and muonic components provides experimental data to check such interaction models. For the simulations the program CORSIKA is used, which has several hadronic event generators embedded. For high-energy interactions (E_{\\rm{lab}}\\gtrsim100 \\ {\\rm{GeV}}) the models DPMJET, \\{\\sc NEX{\\sc US}} , QGSJET and SIBYLL have been used. Low-energy interactions have been treated by GHEISHA and FLUKA. Different hadronic observables are investigated as well as their correlations with the electromagnetic and muonic shower components up to primary energies of about 40 PeV. Although the predictions of the more recent models are to a large extent compatible with the measured data within the range given by proton and iron primary particles, there are still significant differences between the individual models.

Interaction in the dark sector

NASA Astrophysics Data System (ADS)

del Campo, Sergio; Herrera, Ramón; Pavón, Diego

2015-06-01

It may well happen that the two main components of the dark sector of the Universe, dark matter and dark energy, do not evolve separately but interact nongravitationally with one another. However, given our current lack of knowledge of the microscopic nature of these two components, there is no clear theoretical path to determine their interaction. Yet, over the years, phenomenological interaction terms have been proposed on mathematical simplicity and heuristic arguments. In this paper, based on the likely evolution of the ratio between the energy densities of these dark components, we lay down reasonable criteria to obtain phenomenological, useful, expressions of the said term independent of any gravity theory. We illustrate this with different proposals which seem compatible with the known evolution of the Universe at the background level. Likewise, we show that two possible degeneracies with noninteracting models are only apparent as they can be readily broken at the background level. Further, we analyze some interaction terms that appear in the literature.

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.

PubMed

Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

2017-04-11

First-principles quantum mechanical calculations with methods such as density functional theory (DFT) allow the accurate calculation of interaction energies between molecules. These interaction energies can be dissected into chemically relevant components such as electrostatics, polarization, and charge transfer using energy decomposition analysis (EDA) approaches. Typically EDA has been used to study interactions between small molecules; however, it has great potential to be applied to large biomolecular assemblies such as protein-protein and protein-ligand interactions. We present an application of EDA calculations to the study of ligands that bind to the thrombin protein, using the ONETEP program for linear-scaling DFT calculations. Our approach goes beyond simply providing the components of the interaction energy; we are also able to provide visual representations of the changes in density that happen as a result of polarization and charge transfer, thus pinpointing the functional groups between the ligand and protein that participate in each kind of interaction. We also demonstrate with this approach that we can focus on studying parts (fragments) of ligands. The method is relatively insensitive to the protocol that is used to prepare the structures, and the results obtained are therefore robust. This is an application to a real protein drug target of a whole new capability where accurate DFT calculations can produce both energetic and visual descriptors of interactions. These descriptors can be used to provide insights for tailoring interactions, as needed for example in drug design.

[Energetics of complex formation of the DNA hairpin structure d(GCGAAGC) with aromatic ligands].

PubMed

Kostiukov, V V

2011-01-01

The energy contributions of various physical interactions to the total Gibbs energy of complex formation of the biologically important DNA hairpin d(GCGAAGC) with aromatic antitumor antibiotics daunomycin and novantron and the mutagens ethidium and proflavine have been calculated. It has been shown that the relatively small value of the total energy of binding of the ligands to the hairpin is the sum of components great in absolute value and different in sign. The contributions of van der Waals interactions and both intra- and intermolecular hydrogen bonds and bonds with aqueous environment have been studied. According to the calculations, the hydrophobic and van der Waals components are energetically favorable in complex formation of the ligands with the DNA pairpin d(GCGAAGC), whereas the electrostatic (with consideration of hydrogen bonds) and entropic components are unfavorable.

Effective fragment potential study of the interaction of DNA bases.

PubMed

Smith, Quentin A; Gordon, Mark S; Slipchenko, Lyudmila V

2011-10-20

Hydrogen-bonded and stacked structures of adenine-thymine and guanine-cytosine nucleotide base pairs, along with their methylated analogues, are examined with the ab inito based general effective fragment potential (EFP2) method. A comparison of coupled cluster with single, double, and perturbative triple (CCSD(T)) energies is presented, along with an EFP2 energy decomposition to illustrate the components of the interaction energy.

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.

PubMed

Zgarbová, Marie; Otyepka, Michal; Sponer, Jirí; Hobza, Pavel; Jurecka, Petr

2010-09-21

The intermolecular interaction energy components for several molecular complexes were calculated using force fields available in the AMBER suite of programs and compared with Density Functional Theory-Symmetry Adapted Perturbation Theory (DFT-SAPT) values. The extent to which such comparison is meaningful is discussed. The comparability is shown to depend strongly on the intermolecular distance, which means that comparisons made at one distance only are of limited value. At large distances the coulombic and van der Waals 1/r(6) empirical terms correspond fairly well with the DFT-SAPT electrostatics and dispersion terms, respectively. At the onset of electronic overlap the empirical values deviate from the reference values considerably. However, the errors in the force fields tend to cancel out in a systematic manner at equilibrium distances. Thus, the overall performance of the force fields displays errors an order of magnitude smaller than those of the individual interaction energy components. The repulsive 1/r(12) component of the van der Waals expression seems to be responsible for a significant part of the deviation of the force field results from the reference values. We suggest that further improvement of the force fields for intermolecular interactions would require replacement of the nonphysical 1/r(12) term by an exponential function. Dispersion anisotropy and its effects are discussed. Our analysis is intended to show that although comparing the empirical and non-empirical interaction energy components is in general problematic, it might bring insights useful for the construction of new force fields. Our results are relevant to often performed force-field-based interaction energy decompositions.

Energy Efficient Engine Low Pressure Subsystem Flow Analysis

NASA Technical Reports Server (NTRS)

Hall, Edward J.; Lynn, Sean R.; Heidegger, Nathan J.; Delaney, Robert A.

1998-01-01

The objective of this project is to provide the capability to analyze the aerodynamic performance of the complete low pressure subsystem (LPS) of the Energy Efficient Engine (EEE). The analyses were performed using three-dimensional Navier-Stokes numerical models employing advanced clustered processor computing platforms. The analysis evaluates the impact of steady aerodynamic interaction effects between the components of the LPS at design and off-design operating conditions. Mechanical coupling is provided by adjusting the rotational speed of common shaft-mounted components until a power balance is achieved. The Navier-Stokes modeling of the complete low pressure subsystem provides critical knowledge of component aero/mechanical interactions that previously were unknown to the designer until after hardware testing.

Energy Efficient Engine Low Pressure Subsystem Aerodynamic Analysis

NASA Technical Reports Server (NTRS)

Hall, Edward J.; Delaney, Robert A.; Lynn, Sean R.; Veres, Joseph P.

1998-01-01

The objective of this study was to demonstrate the capability to analyze the aerodynamic performance of the complete low pressure subsystem (LPS) of the Energy Efficient Engine (EEE). Detailed analyses were performed using three- dimensional Navier-Stokes numerical models employing advanced clustered processor computing platforms. The analysis evaluates the impact of steady aerodynamic interaction effects between the components of the LPS at design and off- design operating conditions. Mechanical coupling is provided by adjusting the rotational speed of common shaft-mounted components until a power balance is achieved. The Navier-Stokes modeling of the complete low pressure subsystem provides critical knowledge of component acro/mechanical interactions that previously were unknown to the designer until after hardware testing.

Roles of NN-interaction components in shell-structure evolution

NASA Astrophysics Data System (ADS)

Umeya, Atsushi; Muto, Kazuo

2016-11-01

Since the importance of the monopole interaction was first emphasized in 1960s, roles of monopole strengths of two-body nucleon-nucleon interaction in shell structure have been discussed. Through the monopole strengths, we study the roles in shell-structure evolution, starting from explicit forms of the interaction. For the tensor component of the interaction, we show the derivation of the relation, (2j> + 1)Vjj> + (2j< + 1)Vjj< = 0, with a detailed manipulation. We show that one-body spin-orbit term appears in the multipole expansion of two-body spin-orbit interaction. Only the spin-orbit components can affect the spin-orbit energy splitting between spin-orbit partners, when the spin-orbit partner orbits are fully occupied.

Condensates of p-wave pairs are exact solutions for rotating two-component Bose gases.

PubMed

Papenbrock, T; Reimann, S M; Kavoulakis, G M

2012-02-17

We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.

Evaluation of drug-carrier interactions in quaternary powder mixtures containing perindopril tert-butylamine and indapamide.

PubMed

Voelkel, Adam; Milczewska, Kasylda; Teżyk, Michał; Milanowski, Bartłomiej; Lulek, Janina

2016-04-30

Interactions occurring between components in the quaternary powder mixtures consisting of perindopril tert-butylamine, indapamide (active pharmaceutical ingredients), carrier substance and hydrophobic colloidal silica were examined. Two grades of lactose monohydrate: Spherolac(®) 100 and Granulac(®) 200 and two types of microcrystalline cellulose: M101D+ and Vivapur(®) 102 were used as carriers. We determined the size distribution (laser diffraction method), morphology (scanning electron microscopy) and a specific surface area of the powder particles (by nitrogen adsorption-desorption). For the determination of the surface energy of powder mixtures the method of inverse gas chromatography was applied. Investigated mixtures were characterized by surface parameters (dispersive component of surface energy, specific interactions parameters, specific surface area), work of adhesion and cohesion as well as Flory-Huggins parameter χ23('). Results obtained for all quaternary powder mixtures indicate existence of interactions between components. The strongest interactions occur for both blends with different types of microcrystalline cellulose (PM-1 and PM-4) while much weaker ones for powder mixtures with various types of lactose (PM-2 and PM-3). Published by Elsevier B.V.

Astronomical bounds on a cosmological model allowing a general interaction in the dark sector

NASA Astrophysics Data System (ADS)

Pan, Supriya; Mukherjee, Ankan; Banerjee, Narayan

2018-06-01

Non-gravitational interaction between two barotropic dark fluids, namely the pressureless dust and the dark energy in a spatially flat Friedmann-Lemaître-Robertson-Walker model, has been discussed. It is shown that for the interactions that are linear in terms the energy densities of the dark components and their first order derivatives, the net energy density is governed by a second-order differential equation with constant coefficients. Taking a generalized interaction, which includes a number of already known interactions as special cases, the dynamics of the universe is described for three types of the dark energy equation of state, namely that of interacting quintessence, interacting vacuum energy density, and interacting phantom. The models have been constrained using the standard cosmological probes, Supernovae Type Ia data from joint light curve analysis and the observational Hubble parameter data. Two geometric tests, the cosmographic studies, and the Om diagnostic have been invoked so as to ascertain the behaviour of the present model vis-a-vis the Λ-cold dark matter model. We further discussed the interacting scenarios taking into account the thermodynamic considerations.

Particle and surfactant interactions effected polar and dispersive components of interfacial energy in nanocolloids

NASA Astrophysics Data System (ADS)

Harikrishnan, A. R.; Das, Sarit K.; Agnihotri, Prabhat K.; Dhar, Purbarun

2017-08-01

We segregate and report experimentally for the first time the polar and dispersive interfacial energy components of complex nanocolloidal dispersions. In the present study, we introduce a novel inverse protocol for the classical Owens Wendt method to determine the constitutive polar and dispersive elements of surface tension in such multicomponent fluidic systems. The effect of nanoparticles alone and aqueous surfactants alone are studied independently to understand the role of the concentration of the dispersed phase in modulating the constitutive elements of surface energy in fluids. Surfactants are capable of altering the polar component, and the combined particle and surfactant nanodispersions are shown to be effective in modulating the polar and dispersive components of surface tension depending on the relative particle and surfactant concentrations as well as the morphological and electrostatic nature of the dispersed phases. We observe that the combined surfactant and particle colloid exhibits a similar behavior to that of the particle only case; however, the amount of modulation of the polar and dispersive constituents is found to be different from the particle alone case which brings to the forefront the mechanisms through which surfactants modulate interfacial energies in complex fluids. Accordingly, we are able to show that the observations can be merged into a form of quasi-universal trend in the trends of polar and dispersive components in spite of the non-universal character in the wetting behavior of the fluids. We analyze the different factors affecting the polar and dispersive interactions in such complex colloids, and the physics behind such complex interactions has been explained by appealing to the classical dispersion theories by London, Debye, and Keesom as well as by Derjaguin-Landau-Verwey-Overbeek theory. The findings shed light on the nature of wetting behavior of such complex fluids and help in predicting the wettability and the degree of interfacial interaction with a substrate in such multicomponent nanocolloidal systems.

Characteristic electron variations across simple high-speed solar wind streams

NASA Technical Reports Server (NTRS)

Feldman, W. C.; Asbridge, J. R.; Bame, S. J.; Gosling, J. T.; Lemons, D. S.

1978-01-01

The paper deals with electron variations across simple high-speed streams. Comprehensive scans of the shapes of electron distributions measured at the highest bulk speeds confirm the results of Rosenbauer et al. (1976, 1977) and show that the electron velocity distributions can be broken down into a low-energy or core component and a high-energy strongly beamed component. The low-energy component displays many characteristics expected from a fluid: the internal particle coupling necessary to maintain this state must result from both binary Coulomb collisions and wave-particle interactions. The high-energy or halo component displays many characteristics expected to develop in the absence of collisions beyond a certain base radius. These electrons appear to evolve under the primary influence of static interplanetary magnetic and electric fields and, therefore, develop very anisotropic velocity distributions.

Origin of the High-energy Neutrino Flux at IceCube

NASA Astrophysics Data System (ADS)

Carceller, J. M.; Illana, J. I.; Masip, M.; Meloni, D.

2018-01-01

We discuss the spectrum of the different components in the astrophysical neutrino flux reaching the Earth, and the possible contribution of each component to the high-energy IceCube data. We show that the diffuse flux from cosmic ray (CR) interactions with gas in our galaxy implies just two events among the 54-event sample. We argue that the neutrino flux from CR interactions in the intergalactic (intracluster) space depends critically on the transport parameter δ describing the energy dependence in the diffusion coefficient of galactic CRs. Our analysis motivates a {E}-2.1 neutrino spectrum with a drop at PeV energies that fits the data well, including the non-observation of the Glashow resonance at 6.3 PeV. We also show that a CR flux described by an unbroken power law may produce a neutrino flux with interesting spectral features (bumps and breaks) related to changes in the CR composition.

Budget of Turbulent Kinetic Energy in a Shock Wave Boundary-Layer Interaction

NASA Technical Reports Server (NTRS)

Vyas, Manan; Waindim, Mbu; Gaitonde, Datta

2016-01-01

Implicit large-eddy simulation (ILES) of a shock wave boundary-layer interaction (SBLI) was performed. Quantities present in the exact equation of the turbulent kinetic energy (TKE) transport were accumulated. These quantities will be used to calculate the components of TKE-like production, dissipation, transport, and dilatation. Correlations of these terms will be presented to study the growth and interaction between various terms. A comparison with its RANS (Reynolds-Averaged Navier-Stokes) counterpart will also be presented.

A gamma-ray burst with a high-energy spectral component inconsistent with the synchrotron shock model.

PubMed

González, M M; Dingus, B L; Kaneko, Y; Preece, R D; Dermer, C D; Briggs, M S

2003-08-14

Gamma-ray bursts are among the most powerful events in nature. These events release most of their energy as photons with energies in the range from 30 keV to a few MeV, with a smaller fraction of the energy radiated in radio, optical, and soft X-ray afterglows. The data are in general agreement with a relativistic shock model, where the prompt and afterglow emissions correspond to synchrotron radiation from shock-accelerated electrons. Here we report an observation of a high-energy (multi-MeV) spectral component in the burst of 17 October 1994 that is distinct from the previously observed lower-energy gamma-ray component. The flux of the high-energy component decays more slowly and its fluence is greater than the lower-energy component; it is described by a power law of differential photon number index approximately -1 up to about 200 MeV. This observation is difficult to explain with the standard synchrotron shock model, suggesting the presence of new phenomena such as a different non-thermal electron process, or the interaction of relativistic protons with photons at the source.

Primary Cosmic-Ray Spectra in the Knee Region

NASA Astrophysics Data System (ADS)

Ter-Antonyan, Samvel V.; Biermann, P. L.

2003-07-01

Using EAS inverse approach and KASCADE EAS data the primary energy spectra for different primary nuclei at energies 1015 - 1017 eV are obtained in the framework of multi-comp onent model of primary cosmic ray origin and QGSJET and SIBYLL interaction models. The rigidity-dep endent behavior of spectra is the same for two interaction models. The extrap olation of the obtained primary spectra in a 1017 - 1018 eV energy range displays a presence of the extragalactic component of primary cosmic rays.

Examining the neural correlates of depressive and motor symptoms in Parkinson's disease using Frequency Component Analysis (FCA)

NASA Astrophysics Data System (ADS)

Song, Xiaopeng; Hu, Xiao; Zhou, Shuqin; Liu, Weiguo; Liu, Yijun; Zhu, Huaiqiu; Gao, Jia-Hong

2016-03-01

Depression is prevalent among patients with Parkinson's disease (PD); however the pathophysiology of depression in PD is not well understood. In order to investigate how depression and motor impairments differentially and interactively affect specific brain regions in Parkinson's disease, we introduced a new data driven approach, namely Frequency Component Analysis (FCA), to decompose the resting-state functional magnetic resonance imaging data of 59 subjects with Parkinson's disease into different frequency bands. We then evaluated the main effects of motor severity and depression, and their interactive effects on the BOLD-fMRI signal oscillation energy in these specific frequency components. Our results show that the severity of motor symptoms is more negatively correlated with energy in the frequency band of 0.10-0.25Hz in the bilateral thalamus (THA), but more positively correlated with energy in the frequency band of 0.01-0.027Hz in the bilateral postcentral gyrus (PoCG). In contrast, the severity of depressive symptoms is more associated with the higher energy of the high frequency oscillations (>0.1Hz) but lower energy of 0.01-0.027Hz in the bilateral subgenual gyrus (SGC). Importantly, the interaction between motor and depressive symptoms is negatively correlated with the energy of high frequency oscillations (>0.1Hz) in the substantia nigra/ventral tegmental area (SN/VTA), left hippocampus (HIPP), left inferior orbital frontal cortex (OFC), and left temporoparietal junction (TPJ), but positively correlated with the energy of 0.02-0.05Hz in the left inferior OFC, left TPJ, left inferior temporal gyrus (ITG), and bilateral cerebellum. These results demonstrated that FCA was a promising method in interrogating the neurophysiological implications of different brain rhythms. Our findings further revealed the neural bases underlying the interactions as well the dissociations between motor and depressive symptoms in Parkinson's disease.

Self-assembly kinetics of microscale components: A parametric evaluation

NASA Astrophysics Data System (ADS)

Carballo, Jose M.

The goal of the present work is to develop, and evaluate a parametric model of a basic microscale Self-Assembly (SA) interaction that provides scaling predictions of process rates as a function of key process variables. At the microscale, assembly by "grasp and release" is generally challenging. Recent research efforts have proposed adapting nanoscale self-assembly (SA) processes to the microscale. SA offers the potential for reduced equipment cost and increased throughput by harnessing attractive forces (most commonly, capillary) to spontaneously assemble components. However, there are challenges for implementing microscale SA as a commercial process. The existing lack of design tools prevents simple process optimization. Previous efforts have characterized a specific aspect of the SA process. However, the existing microscale SA models do not characterize the inter-component interactions. All existing models have simplified the outcome of SA interactions as an experimentally-derived value specific to a particular configuration, instead of evaluating it outcome as a function of component level parameters (such as speed, geometry, bonding energy and direction). The present study parameterizes the outcome of interactions, and evaluates the effect of key parameters. The present work closes the gap between existing microscale SA models to add a key piece towards a complete design tool for general microscale SA process modeling. First, this work proposes a simple model for defining the probability of assembly of basic SA interactions. A basic SA interaction is defined as the event where a single part arrives on an assembly site. The model describes the probability of assembly as a function of kinetic energy, binding energy, orientation and incidence angle for the component and the assembly site. Secondly, an experimental SA system was designed, and implemented to create individual SA interactions while controlling process parameters independently. SA experiments measured the outcome of SA interactions, while studying the independent effects of each parameter. As a first step towards a complete scaling model, experiments were performed to evaluate the effects of part geometry and part travel direction under low kinetic energy conditions. Experimental results show minimal dependence of assembly yield on the incidence angle of the parts, and significant effects induced by changes in part geometry. The results from this work indicate that SA could be modeled as an energy-based process due to the small path dependence effects. Assembly probability is linearly related to the orientation probability. The proportionality constant is based on the area fraction of the sites with an amplification factor. This amplification factor accounts for the ability of capillary forces to align parts with only very small areas of contact when they have a low kinetic energy. Results provide unprecedented insight about SA interactions. The present study is a key step towards completing a basic model of a general SA process. Moreover, the outcome from this work can complement existing SA process models, in order to create a complete design tool for microscale SA systems. In addition to SA experiments, Monte Carlo simulations of experimental part-site interactions were conducted. This study confirmed that a major contributor to experimental variation is the stochastic nature of experimental SA interactions and the limited sample size of the experiments. Furthermore, the simulations serve as a tool for defining an optimum sampling strategy to minimize the uncertainty in future SA experiments.

Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids

NASA Astrophysics Data System (ADS)

Seeger, Zoe L.; Kobayashi, Rika; Izgorodina, Ekaterina I.

2018-05-01

The prediction of physicochemical properties of ionic liquids such as conductivity and melting point would substantially aid the targeted design of ionic liquids for specific applications ranging from solvents for extraction of valuable chemicals to biowaste to electrolytes in alternative energy devices. The previously published study connecting the interaction energies of single ion pairs (1 IP) of ionic liquids to their thermodynamic and transport properties has been extended to larger systems consisting of two ion pairs (2 IPs), in which many-body and same-ion interactions are included. Routinely used cations, of the imidazolium and pyrrolidinium families, were selected in the study coupled with chloride, tetrafluoroborate, and dicyanamide. Their two ion pair clusters were subjected to extensive configuration screening to establish most stable structures. Interaction energies of these clusters were calculated at the spin-ratio scaled MP2 (SRS-MP2) level for the correlation interaction energy, and a newly developed scaled Hartree-Fock method for the rest of energetic contributions to interaction energy. A full geometry screening for each cation-anion combination resulted in 192 unique structures, whose stability was assessed using two criteria—widely used interaction energy and total electronic energy. Furthermore, the ratio of interaction energy to its dispersion component was correlated with experimentally observed melting points in 64 energetically favourable structures. These systems were also used to test the correlation of the dispersion contribution to interaction energy with measured conductivity.

More on the holographic Ricci dark energy model: smoothing Rips through interaction effects?

PubMed

Bouhmadi-López, Mariam; Errahmani, Ahmed; Ouali, Taoufik; Tavakoli, Yaser

2018-01-01

The background cosmological dynamics of the late Universe is analysed on the framework of a dark energy model described by an holographic Ricci dark energy component. Several kind of interactions between the dark energy and the dark matter components are considered herein. We solve the background cosmological dynamics for the different choices of interactions with the aim to analyse not only the current evolution of the universe but also its asymptotic behaviour and, in particular, possible future singularities removal. We show that in most of the cases, the Big Rip singularity, a finger print of this model in absence of an interaction between the dark sectors, is substituted by a de Sitter or a Minkowski state. Most importantly, we found two new future bouncing solutions leading to two possible asymptotic behaviours, we named Little Bang and Little Sibling of the Big Bang. At a Little Bang, as the size of the universe shrinks to zero in an infinite cosmic time, the Hubble rate and its cosmic time derivative blow up. In addition, at a Little sibling of the Big Bang, as the size of the universe shrinks to zero in an infinite cosmic time, the Hubble rate blows up but its cosmic time derivative is finite. These two abrupt events can happen as well in the past.

More on the holographic Ricci dark energy model: smoothing Rips through interaction effects?

NASA Astrophysics Data System (ADS)

Bouhmadi-López, Mariam; Errahmani, Ahmed; Ouali, Taoufik; Tavakoli, Yaser

2018-04-01

The background cosmological dynamics of the late Universe is analysed on the framework of a dark energy model described by an holographic Ricci dark energy component. Several kind of interactions between the dark energy and the dark matter components are considered herein. We solve the background cosmological dynamics for the different choices of interactions with the aim to analyse not only the current evolution of the universe but also its asymptotic behaviour and, in particular, possible future singularities removal. We show that in most of the cases, the Big Rip singularity, a finger print of this model in absence of an interaction between the dark sectors, is substituted by a de Sitter or a Minkowski state. Most importantly, we found two new future bouncing solutions leading to two possible asymptotic behaviours, we named Little Bang and Little Sibling of the Big Bang. At a Little Bang, as the size of the universe shrinks to zero in an infinite cosmic time, the Hubble rate and its cosmic time derivative blow up. In addition, at a Little sibling of the Big Bang, as the size of the universe shrinks to zero in an infinite cosmic time, the Hubble rate blows up but its cosmic time derivative is finite. These two abrupt events can happen as well in the past.

Improving the distinguishable cluster results: spin-component scaling

NASA Astrophysics Data System (ADS)

Kats, Daniel

2018-06-01

The spin-component scaling is employed in the energy evaluation to improve the distinguishable cluster approach. SCS-DCSD reaction energies reproduce reference values with a root-mean-squared deviation well below 1 kcal/mol, the interaction energies are three to five times more accurate than DCSD, and molecular systems with a large amount of static electron correlation are still described reasonably well. SCS-DCSD represents a pragmatic approach to achieve chemical accuracy with a simple method without triples, which can also be applied to multi-configurational molecular systems.

BRIEF COMMUNICATIONS: Experimental study of the energy balance in the interaction of a pulsed CO2 laser with metal and insulating targets in air

NASA Astrophysics Data System (ADS)

Babaeva, N. A.; Vas'kovskiĭ, Yu M.; Rovinskiĭ, R. E.; Ryabinkina, V. A.

1991-09-01

Measurements were made of components of the energy balance in the interaction of pulsed CO2 laser radiation with Dural, glass, quartz, ebonite, and Plexiglas in air at atmospheric pressure. At laser energy densities between 1 and 20 J/cm2 and in the spectral range 0.2-7 μm, the re-emission of radiation by the laser plasma was found to be less than 1 %. At energy densities exceeding 10 J/cm2, up to 90% of the laser energy failed to reach the irradiated surface.

Transport of Solar Wind Fluctuations: A Two-Component Model

NASA Technical Reports Server (NTRS)

Oughton, S.; Matthaeus, W. H.; Smith, C. W.; Breech, B.; Isenberg, P. A.

2011-01-01

We present a new model for the transport of solar wind fluctuations which treats them as two interacting incompressible components: quasi-two-dimensional turbulence and a wave-like piece. Quantities solved for include the energy, cross helicity, and characteristic transverse length scale of each component, plus the proton temperature. The development of the model is outlined and numerical solutions are compared with spacecraft observations. Compared to previous single-component models, this new model incorporates a more physically realistic treatment of fluctuations induced by pickup ions and yields improved agreement with observed values of the correlation length, while maintaining good observational accord with the energy, cross helicity, and temperature.

Growth of equilibrium structures built from a large number of distinct component types.

PubMed

Hedges, Lester O; Mannige, Ranjan V; Whitelam, Stephen

2014-09-14

We use simple analytic arguments and lattice-based computer simulations to study the growth of structures made from a large number of distinct component types. Components possess 'designed' interactions, chosen to stabilize an equilibrium target structure in which each component type has a defined spatial position, as well as 'undesigned' interactions that allow components to bind in a compositionally-disordered way. We find that high-fidelity growth of the equilibrium target structure can happen in the presence of substantial attractive undesigned interactions, as long as the energy scale of the set of designed interactions is chosen appropriately. This observation may help explain why equilibrium DNA 'brick' structures self-assemble even if undesigned interactions are not suppressed [Ke et al. Science, 338, 1177, (2012)]. We also find that high-fidelity growth of the target structure is most probable when designed interactions are drawn from a distribution that is as narrow as possible. We use this result to suggest how to choose complementary DNA sequences in order to maximize the fidelity of multicomponent self-assembly mediated by DNA. We also comment on the prospect of growing macroscopic structures in this manner.

Scaling cosmology with variable dark-energy equation of state

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

Castro, David R.; Velten, Hermano; Zimdahl, Winfried, E-mail: drodriguez-ufes@hotmail.com, E-mail: velten@physik.uni-bielefeld.de, E-mail: winfried.zimdahl@pq.cnpq.br

2012-06-01

Interactions between dark matter and dark energy which result in a power-law behavior (with respect to the cosmic scale factor) of the ratio between the energy densities of the dark components (thus generalizing the ΛCDM model) have been considered as an attempt to alleviate the cosmic coincidence problem phenomenologically. We generalize this approach by allowing for a variable equation of state for the dark energy within the CPL-parametrization. Based on analytic solutions for the Hubble rate and using the Constitution and Union2 SNIa sets, we present a statistical analysis and classify different interacting and non-interacting models according to the Akaikemore » (AIC) and the Bayesian (BIC) information criteria. We do not find noticeable evidence for an alleviation of the coincidence problem with the mentioned type of interaction.« less

Surface Energy of C60 and the Interfacial Interactions in Aqueous Systems

EPA Science Inventory

The surface free energy components of C60 powder in the form of compressed pellets were determined by sessile drop contact angle measurements. Based on van Oss-Chaudhury-Good model to Young-Dupre equation, the surface energy of C60 and the contributions of the apolar (Lifshitz-v...

Thermodynamic analysis of membrane fouling in a submerged membrane bioreactor and its implications.

PubMed

Hong, Huachang; Peng, Wei; Zhang, Meijia; Chen, Jianrong; He, Yiming; Wang, Fangyuan; Weng, Xuexiang; Yu, Haiying; Lin, Hongjun

2013-10-01

The thermodynamic interactions between membrane and sludge flocs in a submerged membrane bioreactor (MBR) were investigated. It was found that Lewis acid-base (AB) interaction predominated in the total interactions. The interaction energy composition of membrane-sludge flocs combination was quite similar to that of membrane-bovine serum albumin (BSA) combination, indicating the critical role of proteins in adhesion process. Detailed analysis revealed the existence of a repulsive energy barrier in membrane-foulants interaction. Calculation results demonstrated that small flocs possessed higher attractive interaction energy per unit mass, and therefore adhered to membrane surface more easily as compared to large flocs. Meanwhile, initial sludge adhesion would facilitate the following adhesion due to the reduced repulsive energy barrier. Membrane with high electron donor surface tension component was a favor option for membrane fouling abatement. These findings offered new insights into membrane fouling, and also provided significant implications for fouling control in MBRs. Copyright © 2013 Elsevier Ltd. All rights reserved.

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.

Interactions in the Dark Sector of Cosmology

NASA Astrophysics Data System (ADS)

Bean, Rachel

The success of modern cosmology hinges on two dramatic augmentations beyond the minimalist assumption of baryonic matter interacting gravitationally through general relativity. The first assumption is that there must exist either new gravitational dynamics or a new component of the cosmic energy budget - dark matter - that allows structure to form and accounts for weak lensing and galactic rotation curves. The second assumption is that a further dynamical modification or energy component - dark energy - exists, driving late-time cosmic acceleration. The need for these is now firmly established through a host of observations, which have raised crucial questions, and present a deep challenge to fundamental physics. The central theme of this proposal is the detailed understanding of the nature of the dark sector through the inevitable interactions between its individual components and with the visible universe. Such interactions can be crucial to a given model's viability, affecting its capability to reproduce the cosmic expansion history; the detailed predictions or structure formation; the gravitational dynamics on astrophysical and solar system scales; the stability of the microphysical model, and its ultimate consistency. While many models are consistent with cosmology on the coarsest scales, as is often the case, the devil may lie in the details. In this proposal we plan a comprehensive analysis of these details, focusing on the interactions within the dark sector and between it and visible matter, and on how these interactions affect the observational and theoretical consistency of models. Since it is unlikely that there will be a silver bullet allowing us to isolate the cause of cosmic acceleration, it is critical to develop a coherent view of the landscape of proposed models, extract clear predictions, and determine what combination of experiments and observations might allow us to test these predictions.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

PubMed

Mao, Yuezhi; Shao, Yihan; Dziedzic, Jacek; Skylaris, Chris-Kriton; Head-Gordon, Teresa; Head-Gordon, Martin

2017-05-09

The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH 3 , NH 4 + , CN - ) surrounded by increasing numbers of water molecules (up to 100). In order to analyze the resulting interaction energies, we also utilize an energy decomposition analysis (EDA) scheme which identifies contributions from permanent electrostatics, polarization, and van der Waals (vdW) interaction for the interaction between the QM solute and the solvent molecules described by AMOEBA. This facilitates a component-wise comparison against full QM calculations where the corresponding energy components are obtained via a modified version of the absolutely localized molecular orbitals (ALMO)-EDA. The results show that the present QM/AMOEBA model can yield reasonable solute-solvent interaction energies for neutral and cationic species, while further scrutiny reveals that this accuracy highly relies on the delicate balance between insufficiently favorable permanent electrostatics and softened vdW interaction. For anionic solutes where the charge penetration effect becomes more pronounced, the QM/MM interface turns out to be unbalanced. These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The implications of these results for further refinement of this model are also discussed.

Signatures of dark radiation in neutrino and dark matter detectors

NASA Astrophysics Data System (ADS)

Cui, Yanou; Pospelov, Maxim; Pradler, Josef

2018-05-01

We consider the generic possibility that the Universe's energy budget includes some form of relativistic or semi-relativistic dark radiation (DR) with nongravitational interactions with standard model (SM) particles. Such dark radiation may consist of SM singlets or a nonthermal, energetic component of neutrinos. If such DR is created at a relatively recent epoch, it can carry sufficient energy to leave a detectable imprint in experiments designed to search for very weakly interacting particles: dark matter and underground neutrino experiments. We analyze this possibility in some generality, assuming that the interactive dark radiation is sourced by late decays of an unstable particle, potentially a component of dark matter, and considering a variety of possible interactions between the dark radiation and SM particles. Concentrating on the sub-GeV energy region, we derive constraints on different forms of DR using the results of the most sensitive neutrino and dark matter direct detection experiments. In particular, for interacting dark radiation carrying a typical momentum of ˜30 MeV /c , both types of experiments provide competitive constraints. This study also demonstrates that non-standard sources of neutrino emission (e.g., via dark matter decay) are capable of creating a "neutrino floor" for dark matter direct detection that is closer to current bounds than is expected from standard neutrino sources.

Influence of grain boundaries on the distribution of components in binary alloys

NASA Astrophysics Data System (ADS)

L'vov, P. E.; Svetukhin, V. V.

2017-12-01

Based on the free-energy density functional method (the Cahn-Hilliard equation), a phenomenological model that describes the influence of grain boundaries on the distribution of components in binary alloys has been developed. The model is built on the assumption of the difference between the interaction parameters of solid solution components in the bulk and at the grain boundary. The difference scheme based on the spectral method is proposed to solve the Cahn-Hilliard equation with interaction parameters depending on coordinates. Depending on the ratio between the interaction parameters in the bulk and at the grain boundary, temperature, and alloy composition, the model can give rise to different types of distribution of a dissolved component, namely, either depletion or enrichment of the grain-boundary area, preferential grainboundary precipitation, competitive precipitation in the bulk and at the grain boundary, etc.

Search for a Scalar Component in the Weak Interaction

NASA Astrophysics Data System (ADS)

Zakoucky, Dalibor; Baczyk, Pavel; Ban, Gilles; Beck, Marcus; Breitenfeldt, Martin; Couratin, Claire; Fabian, Xavier; Finlay, Paul; Flechard, Xavier; Friedag, Peter; Glück, Ferenc; Herlert, Alexander; Knecht, Andreas; Kozlov, Valentin; Lienard, Etienne; Porobic, Tomica; Soti, Gergelj; Tandecki, Michael; Vangorp, Simon; Weinheimer, Christian; Wursten, Elise; Severijns, Nathal

Weak interactions are described by the Standard Model which uses the basic assumption of a pure "V(ector)-A(xial vector)" character for the interaction. However, after more than half a century of model development and experimental testing of its fundamental ingredients, experimental limits for possible admixtures of scalar and/or tensor interactions are still as high as 7%. The WITCH project (Weak Interaction Trap for CHarged particles) at the isotope separator ISOLDE at CERN is trying to probe the structure of the weak interaction in specific low energy β-decays in order to look for possible scalar or tensor components or at least significantly improve the current experimental limits. This worldwide unique experimental setup consisting of a combination of two Penning ion traps and a retardation spectrometer allows to catch, trap and cool the radioactive nuclei provided by the ISOLDE separator, form a cooled and scattering-free radioactive source of β-decaying nuclei and let these nuclei decay at rest. The precise measurement of the shape of the energy spectrum of the recoiling nuclei, the shape of which is very sensitive to the character of the weak interaction, enables searching for a possible admixture of a scalar/tensor component in the dominant vector/axial vector mode. First online measurements with the isotope 35Ar were performed in 2011 and 2012. The current status of the experiment, the data analysis and results as well as extensive simulations will be presented and discussed.

Significance of aerosol radiative effect in energy balance control on global precipitation change

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

Suzuki, Kentaroh; Stephens, Graeme L.; Golaz, Jean-Christophe

Historical changes of global precipitation in the 20th century simulated by a climate model are investigated. The results simulated with alternate configurations of cloud microphysics are analyzed in the context of energy balance controls on global precipitation, where the latent heat changes associated with the precipitation change is nearly balanced with changes to atmospheric radiative cooling. The atmospheric radiative cooling is dominated by its clear-sky component, which is found to correlate with changes to both column water vapor and aerosol optical depth (AOD). The water vapor-dependent component of the clear-sky radiative cooling is then found to scale with global temperaturemore » change through the Clausius–Clapeyron relationship. This component results in a tendency of global precipitation increase with increasing temperature at a rate of approximately 2%K -1. Another component of the clear-sky radiative cooling, which is well correlated with changes to AOD, is also found to vary in magnitude among different scenarios with alternate configurations of cloud microphysics that controls the precipitation efficiency, a major factor influencing the aerosol scavenging process that can lead to different aerosol loadings. These results propose how different characteristics of cloud microphysics can cause different aerosol loadings that in turn perturb global energy balance to significantly change global precipitation. This implies a possible coupling of aerosol–cloud interaction with aerosol–radiation interaction in the context of global energy balance.« less

Significance of aerosol radiative effect in energy balance control on global precipitation change

DOE PAGES

Suzuki, Kentaroh; Stephens, Graeme L.; Golaz, Jean-Christophe

2017-10-17

Historical changes of global precipitation in the 20th century simulated by a climate model are investigated. The results simulated with alternate configurations of cloud microphysics are analyzed in the context of energy balance controls on global precipitation, where the latent heat changes associated with the precipitation change is nearly balanced with changes to atmospheric radiative cooling. The atmospheric radiative cooling is dominated by its clear-sky component, which is found to correlate with changes to both column water vapor and aerosol optical depth (AOD). The water vapor-dependent component of the clear-sky radiative cooling is then found to scale with global temperaturemore » change through the Clausius–Clapeyron relationship. This component results in a tendency of global precipitation increase with increasing temperature at a rate of approximately 2%K -1. Another component of the clear-sky radiative cooling, which is well correlated with changes to AOD, is also found to vary in magnitude among different scenarios with alternate configurations of cloud microphysics that controls the precipitation efficiency, a major factor influencing the aerosol scavenging process that can lead to different aerosol loadings. These results propose how different characteristics of cloud microphysics can cause different aerosol loadings that in turn perturb global energy balance to significantly change global precipitation. This implies a possible coupling of aerosol–cloud interaction with aerosol–radiation interaction in the context of global energy balance.« less

General multicomponent Yajima-Oikawa system: Painlevé analysis, soliton solutions, and energy-sharing collisions.

PubMed

Kanna, T; Sakkaravarthi, K; Tamilselvan, K

2013-12-01

We consider the multicomponent Yajima-Oikawa (YO) system and show that the two-component YO system can be derived in a physical setting of a three-coupled nonlinear Schrödinger (3-CNLS) type system by the asymptotic reduction method. The derivation is further generalized to the multicomponent case. This set of equations describes the dynamics of nonlinear resonant interaction between a one-dimensional long wave and multiple short waves. The Painlevé analysis of the general multicomponent YO system shows that the underlying set of evolution equations is integrable for arbitrary nonlinearity coefficients which will result in three different sets of equations corresponding to positive, negative, and mixed nonlinearity coefficients. We obtain the general bright N-soliton solution of the multicomponent YO system in the Gram determinant form by using Hirota's bilinearization method and explicitly analyze the one- and two-soliton solutions of the multicomponent YO system for the above mentioned three choices of nonlinearity coefficients. We also point out that the 3-CNLS system admits special asymptotic solitons of bright, dark, anti-dark, and gray types, when the long-wave-short-wave resonance takes place. The short-wave component solitons undergo two types of energy-sharing collisions. Specifically, in the two-component YO system, we demonstrate that two types of energy-sharing collisions-(i) energy switching with opposite nature for a particular soliton in two components and (ii) similar kind of energy switching for a given soliton in both components-result for two different choices of nonlinearity coefficients. The solitons appearing in the long-wave component always exhibit elastic collision whereas those of short-wave components exhibit standard elastic collisions only for a specific choice of parameters. We have also investigated the collision dynamics of asymptotic solitons in the original 3-CNLS system. For completeness, we explore the three-soliton interaction and demonstrate the pairwise nature of collisions and unravel the fascinating state restoration property.

Characteristics of persistent spin current components in a quasi-periodic Fibonacci ring with spin–orbit interactions: Prediction of spin–orbit coupling and on-site energy

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

Patra, Moumita; Maiti, Santanu K., E-mail: santanu.maiti@isical.ac.in

In the present work we investigate the behavior of all three components of persistent spin current in a quasi-periodic Fibonacci ring subjected to Rashba and Dresselhaus spin–orbit interactions. Analogous to persistent charge current in a conducting ring where electrons gain a Berry phase in presence of magnetic flux, spin Berry phase is associated during the motion of electrons in presence of a spin–orbit field which is responsible for the generation of spin current. The interplay between two spin–orbit fields along with quasi-periodic Fibonacci sequence on persistent spin current is described elaborately, and from our analysis, we can estimate the strengthmore » of any one of two spin–orbit couplings together with on-site energy, provided the other is known. - Highlights: • Determination of Rashba and Dresselhaus spin–orbit fields is discussed. • Characteristics of all three components of spin current are explored. • Possibility of estimating on-site energy is given. • Results can be generalized to any lattice models.« less

Extension of lattice cluster theory to strongly interacting, self-assembling polymeric systems.

PubMed

Freed, Karl F

2009-02-14

A new extension of the lattice cluster theory is developed to describe the influence of monomer structure and local correlations on the free energy of strongly interacting and self-assembling polymer systems. This extension combines a systematic high dimension (1/d) and high temperature expansion (that is appropriate for weakly interacting systems) with a direct treatment of strong interactions. The general theory is illustrated for a binary polymer blend whose two components contain "sticky" donor and acceptor groups, respectively. The free energy is determined as an explicit function of the donor-acceptor contact probabilities that depend, in turn, on the local structure and both the strong and weak interactions.

Nonpolar Solvation Free Energy from Proximal Distribution Functions

PubMed Central

Ou, Shu-Ching; Drake, Justin A.; Pettitt, B. Montgomery

2017-01-01

Using precomputed near neighbor or proximal distribution functions (pDFs) that approximate solvent density about atoms in a chemically bonded context one can estimate the solvation structures around complex solutes and the corresponding solute–solvent energetics. In this contribution, we extend this technique to calculate the solvation free energies (ΔG) of a variety of solutes. In particular we use pDFs computed for small peptide molecules to estimate ΔG for larger peptide systems. We separately compute the non polar (ΔGvdW) and electrostatic (ΔGelec) components of the underlying potential model. Here we show how the former can be estimated by thermodynamic integration using pDF-reconstructed solute–solvent interaction energy. The electrostatic component can be approximated with Linear Response theory as half of the electrostatic solute–solvent interaction energy. We test the method by calculating the solvation free energies of butane, propanol, polyalanine, and polyglycine and by comparing with traditional free energy simulations. Results indicate that the pDF-reconstruction algorithm approximately reproduces ΔGvdW calculated by benchmark free energy simulations to within ~ kcal/mol accuracy. The use of transferable pDFs for each solute atom allows for a rapid estimation of ΔG for arbitrary molecular systems. PMID:27992228

Constraining the interaction between dark sectors with future HI intensity mapping observations

NASA Astrophysics Data System (ADS)

Xu, Xiaodong; Ma, Yin-Zhe; Weltman, Amanda

2018-04-01

We study a model of interacting dark matter and dark energy, in which the two components are coupled. We calculate the predictions for the 21-cm intensity mapping power spectra, and forecast the detectability with future single-dish intensity mapping surveys (BINGO, FAST and SKA-I). Since dark energy is turned on at z ˜1 , which falls into the sensitivity range of these radio surveys, the HI intensity mapping technique is an efficient tool to constrain the interaction. By comparing with current constraints on dark sector interactions, we find that future radio surveys will produce tight and reliable constraints on the coupling parameters.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, J.R.; Otagawa, T.

1991-09-10

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level. 5 figures.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, Joseph R.; Otagawa, Takaaki

1991-01-01

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level.

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components.

PubMed

Makarewicz, Jan; Shirkov, Leonid

2016-05-28

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy De of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, De for PAr becomes slightly lower than De for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Assessing the performance of dispersionless and dispersion-accounting methods: helium interaction with cluster models of the TiO2(110) surface.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Mitrushchenkov, Alexander O

2014-08-21

As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

Structure-affinity relationships for the binding of actinomycin D to DNA

NASA Astrophysics Data System (ADS)

Gallego, José; Ortiz, Angel R.; de Pascual-Teresa, Beatriz; Gago, Federico

1997-03-01

Molecular models of the complexes between actinomycin D and 14 different DNA hexamers were built based on the X-ray crystal structure of the actinomycin-d(GAAGCTTC)2 complex. The DNA sequences included the canonical GpC binding step flanked by different base pairs, nonclassical binding sites such as GpG and GpT, and sites containing 2,6-diamino- purine. A good correlation was found between the intermolecular interaction energies calculated for the refined complexes and the relative preferences of actinomycin binding to standard and modified DNA. A detailed energy decomposition into van der Waals and electrostatic components for the interactions between the DNA base pairs and either the chromophore or the peptidic part of the antibiotic was performed for each complex. The resulting energy matrix was then subjected to principal component analysis, which showed that actinomycin D discriminates among different DNA sequences by an interplay of hydrogen bonding and stacking interactions. The structure-affinity relationships for this important antitumor drug are thus rationalized and may be used to advantage in the design of novel sequence-specific DNA-binding agents.

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

Rameau, J. D.; Freutel, S.; Kemper, A. F.

We report that in complex materials various interactions have important roles in determining electronic properties. Angle-resolved photoelectron spectroscopy (ARPES) is used to study these processes by resolving the complex single-particle self-energy and quantifying how quantum interactions modify bare electronic states. However, ambiguities in the measurement of the real part of the self-energy and an intrinsic inability to disentangle various contributions to the imaginary part of the self-energy can leave the implications of such measurements open to debate. Here we employ a combined theoretical and experimental treatment of femtosecond time-resolved ARPES (tr-ARPES) show how population dynamics measured using tr-ARPES can bemore » used to separate electron–boson interactions from electron–electron interactions. In conclusion, we demonstrate a quantitative analysis of a well-defined electron–boson interaction in the unoccupied spectrum of the cuprate Bi 2Sr 2CaCu 2O 8+x characterized by an excited population decay time that maps directly to a discrete component of the equilibrium self-energy not readily isolated by static ARPES experiments.« less

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

NASA Astrophysics Data System (ADS)

Ge, Qinghui; Mao, Yuezhi; Head-Gordon, Martin

2018-02-01

An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F-, Cl-)-water clusters that involve charge-transfer-to-solvent excitations.

Energy dissipation from a correlated system driven out of equilibrium

DOE PAGES

Rameau, J. D.; Freutel, S.; Kemper, A. F.; ...

2016-12-20

We report that in complex materials various interactions have important roles in determining electronic properties. Angle-resolved photoelectron spectroscopy (ARPES) is used to study these processes by resolving the complex single-particle self-energy and quantifying how quantum interactions modify bare electronic states. However, ambiguities in the measurement of the real part of the self-energy and an intrinsic inability to disentangle various contributions to the imaginary part of the self-energy can leave the implications of such measurements open to debate. Here we employ a combined theoretical and experimental treatment of femtosecond time-resolved ARPES (tr-ARPES) show how population dynamics measured using tr-ARPES can bemore » used to separate electron–boson interactions from electron–electron interactions. In conclusion, we demonstrate a quantitative analysis of a well-defined electron–boson interaction in the unoccupied spectrum of the cuprate Bi 2Sr 2CaCu 2O 8+x characterized by an excited population decay time that maps directly to a discrete component of the equilibrium self-energy not readily isolated by static ARPES experiments.« less

Interacting dark energy: Dynamical system analysis

NASA Astrophysics Data System (ADS)

Golchin, Hanif; Jamali, Sara; Ebrahimi, Esmaeil

We investigate the impacts of interaction between dark matter (DM) and dark energy (DE) in the context of two DE models, holographic (HDE) and ghost dark energy (GDE). In fact, using the dynamical system analysis, we obtain the cosmological consequence of several interactions, considering all relevant component of universe, i.e. matter (dark and luminous), radiation and DE. Studying the phase space for all interactions in detail, we show the existence of unstable matter-dominated and stable DE-dominated phases. We also show that linear interactions suffer from the absence of standard radiation-dominated epoch. Interestingly, this failure resolved by adding the nonlinear interactions to the models. We find an upper bound for the value of the coupling constant of the interaction between DM and DE as b < 0.57in the case of holographic model, and b < 0.61 in the case of GDE model, to result in a cosmological viable matter-dominated epoch. More specifically, this bound is vital to satisfy instability and deceleration of matter-dominated epoch.

The effect of anisotropy on the thermodynamics of the interacting holographic dark energy model

NASA Astrophysics Data System (ADS)

Hossienkhani, H.; Jafari, A.; Fayaz, V.; Ramezani, A. H.

2018-02-01

By considering a holographic model for the dark energy in an anisotropic universe, the thermodynamics of a scheme of dark matter and dark energy interaction has been investigated. The results suggest that when holographic dark energy and dark matter evolve separately, each of them remains in thermodynamic equilibrium, therefore the interaction between them may be viewed as a stable thermal fluctuation that brings a logarithmic correction to the equilibrium entropy. Also the relation between the interaction term of the dark components and this thermal fluctuation has been obtained. Additionally, for a cosmological interaction as a free function, the anisotropy effects on the generalized second law of thermodynamics have been studied. By using the latest observational data on the holographic dark energy models as the unification of dark matter and dark energy, the observational constraints have been probed. To do this, we focus on observational determinations of the Hubble expansion rate H( z). Finally, we evaluate the anisotropy effects (although low) on various topics, such as the evolution of the statefinder diagnostic, the distance modulus and the spherical collapse from the holographic dark energy model and compare them with the results of the holographic dark energy of the Friedmann-Robertson-Walker and Λ CDM models.

Graph-theoretic quantum system modelling for neuronal microtubules as hierarchical clustered quantum Hopfield networks

NASA Astrophysics Data System (ADS)

Srivastava, D. P.; Sahni, V.; Satsangi, P. S.

2014-08-01

Graph-theoretic quantum system modelling (GTQSM) is facilitated by considering the fundamental unit of quantum computation and information, viz. a quantum bit or qubit as a basic building block. Unit directional vectors "ket 0" and "ket 1" constitute two distinct fundamental quantum across variable orthonormal basis vectors, for the Hilbert space, specifying the direction of propagation of information, or computation data, while complementary fundamental quantum through, or flow rate, variables specify probability parameters, or amplitudes, as surrogates for scalar quantum information measure (von Neumann entropy). This paper applies GTQSM in continuum of protein heterodimer tubulin molecules of self-assembling polymers, viz. microtubules in the brain as a holistic system of interacting components representing hierarchical clustered quantum Hopfield network, hQHN, of networks. The quantum input/output ports of the constituent elemental interaction components, or processes, of tunnelling interactions and Coulombic bidirectional interactions are in cascade and parallel interconnections with each other, while the classical output ports of all elemental components are interconnected in parallel to accumulate micro-energy functions generated in the system as Hamiltonian, or Lyapunov, energy function. The paper presents an insight, otherwise difficult to gain, for the complex system of systems represented by clustered quantum Hopfield network, hQHN, through the application of GTQSM construct.

Results from KASCADE-Grande

NASA Astrophysics Data System (ADS)

Bertaina, M.; Apel, W. D.; Arteaga-Velázquez, J. C.; Bekk, K.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Buchholz, P.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; Di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuhrmann, D.; Ghia, P. L.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huber, D.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Klages, H. O.; Link, K.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Milke, J.; Mitrica, B.; Morello, C.; Navarra, G.; Oehlschläger, J.; Ostapchenko, S.; Over, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

2012-11-01

The KASCADE-Grande experiment, located at Karlsruhe Institute of Technology (Germany) is a multi-component extensive air-shower experiment devoted to the study of cosmic rays and their interactions at primary energies 1014-1018 eV. Main goals of the experiment are the measurement of the all-particle energy spectrum and mass composition in the 1016-1018 eV range by sampling charged (Nch) and muon (Nμ) components of the air shower. The method to derive the energy spectrum and its uncertainties, as well as the implications of the obtained result, is discussed. An overview of the analyses performed by KASCADE-Grande to derive the mass composition of the measured high-energy comic rays is presented as well.

Wave interference: mechanics of the standing wave component and the illusion of "which way" information

NASA Astrophysics Data System (ADS)

Hudgins, W. R.; Meulenberg, A.; Penland, R. F.

2015-09-01

Two adjacent coherent light beams, 180° out of phase and traveling on adjacent, parallel paths, remain visibly separated by the null (dark) zone from their mutual interference pattern as they merge. Each half of the pattern can be traced to one of the beams. Does such an experiment provide both "which way" and momentum knowledge? To answer this question, we demonstrate, by examining behavior of wave momentum and energy in a medium, that interfering waves interact. Central to the mechanism of interference is a standing wave component resulting from the combination of coherent waves. We show the mathematics for the formation of the standing wave component and for wave momentum involved in the waves' interaction. In water and in open coaxial cable, we observe that standing waves form cells bounded "reflection zones" where wave momentum from adjacent cells is reversed, confining oscillating energy to each cell. Applying principles observed in standing waves in media to the standing wave component of interfering light beams, we identify dark (null) regions to be the reflection zones. Each part of the interference pattern is affected by interactions between other parts, obscuring "which-way" information. We demonstrated physical interaction experimentally using two beams interfering slightly with one dark zone between them. Blocking one beam "downstream" from the interference region removed the null zone and allowed the remaining beam to evolve to a footprint of a single beam.

Reduction of reabsorption effects in scintillators by employing solutes with large Stokes shifts

DOEpatents

Harrah, Larry A.; Renschler, Clifford L.

1986-01-01

In a radiation or high energy particle responsive system useful as a scintillator, and comprising, a first component which interacts with said radiation or high energy particle to emit photons in a certain first wavelength range; and at least one additional solute component which absorbs the photons in said first wavelength range and thereupon emits photons in another wavelength range higher than said first range; an improvement is provided wherein at least one of said components absorbs substantially no photons in said wavelength range in which it emits photons, due to a large Stokes shift caused by an excited state intramolecular rearrangement.

Reduction of reabsorption effects in scintillators by employing solutes with large Stokes shifts

DOEpatents

Harrah, L.A.; Renschler, C.L.

1984-08-01

A radiation or high energy particle responsive system useful as a scintillator comprises, a first component which interacts with radiation or high energy particles to emit photons in a certain first wavelength range, and at least one additional solute component which absorbs the photons in said first wavelength range and thereupon emits photons in another wavelength range higher than said first range. An improvement is provided wherein at least one of said components absorbs substantially no photons in the wavelength range in which it emits photons, due to a large Stokes shift caused by an excited state intramolecular rearrangement.

Solid-state radiation-emitting compositions and devices

DOEpatents

Ashley, Carol S.; Brinker, C. Jeffrey; Reed, Scott; Walko, Robert J.

1992-01-01

The invention relates to a composition for the volumetric generation of radiation, wherein a first substance functions as a source of exciting radiation, and a second substance interacts with the exciting radiation to provide a second radiation. The compositions comprise a porous substrate which is loaded with: a source of exciting radiation, a component capable of emitting radiation upon interaction with the exciting radiation, or both. Preferably, the composition is an aerogel substrate loaded with both a source of exciting radiation, such as tritium, and a component capable of interacting with the exciting radiation, e.g., a phosphor, to produce radiation of a second energy.

Solid-state radiation-emitting compositions and devices

DOEpatents

Ashley, C.S.; Brinker, C.J.; Reed, S.; Walko, R.J.

1992-08-11

The invention relates to a composition for the volumetric generation of radiation, wherein a first substance functions as a source of exciting radiation, and a second substance interacts with the exciting radiation to provide a second radiation. The compositions comprise a porous substrate which is loaded with: a source of exciting radiation, a component capable of emitting radiation upon interaction with the exciting radiation, or both. Preferably, the composition is an aerogel substrate loaded with both a source of exciting radiation, such as tritium, and a component capable of interacting with the exciting radiation, e.g., a phosphor, to produce radiation of a second energy. 4 figs.

Cosmology with interaction in the dark sector

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

Costa, F. E. M.; Barboza, E. M. Jr.; Alcaniz, J. S.

2009-06-15

Unless some unknown symmetry in nature prevents or suppresses a nonminimal coupling in the dark sector, the dark energy field may interact with the pressureless component of dark matter. In this paper, we investigate some cosmological consequences of a general model of interacting dark matter-dark energy characterized by a dimensionless parameter {epsilon}. We derive a coupled scalar field version for this general class of scenarios and carry out a joint statistical analysis involving type Ia supernovae data (Legacy and Constitution sets), measurements of baryon acoustic oscillation peaks at z=0.20 (2dFGRS) and z=0.35 (SDSS), and measurements of the Hubble evolution H(z).more » For the specific case of vacuum decay (w=-1), we find that, although physically forbidden, a transfer of energy from dark matter to dark energy is favored by the data.« less

Chaotic universe model.

PubMed

Aydiner, Ekrem

2018-01-15

In this study, we consider nonlinear interactions between components such as dark energy, dark matter, matter and radiation in the framework of the Friedman-Robertson-Walker space-time and propose a simple interaction model based on the time evolution of the densities of these components. By using this model we show that these interactions can be given by Lotka-Volterra type equations. We numerically solve these coupling equations and show that interaction dynamics between dark energy-dark matter-matter or dark energy-dark matter-matter-radiation has a strange attractor for 0 > w de  >-1, w dm  ≥ 0, w m  ≥ 0 and w r  ≥ 0 values. These strange attractors with the positive Lyapunov exponent clearly show that chaotic dynamics appears in the time evolution of the densities. These results provide that the time evolution of the universe is chaotic. The present model may have potential to solve some of the cosmological problems such as the singularity, cosmic coincidence, big crunch, big rip, horizon, oscillation, the emergence of the galaxies, matter distribution and large-scale organization of the universe. The model also connects between dynamics of the competing species in biological systems and dynamics of the time evolution of the universe and offers a new perspective and a new different scenario for the universe evolution.

Recent directions taken in water, energy, and biogeochemical budgets research

USGS Publications Warehouse

Lins, Harry F.

1994-01-01

Understanding and predicting global change is a major scientific focus of the late 20th century. Although atmospheric scientists have made substantial progress in developing models that account for many components of the climate system, significant progress is needed in understanding processes associated with the exchange of water, energy, and carbon between terrestrial systems and the atmosphere.To strengthen terrestrial process research, especially research associated with the interactions of water, energy, gases, nutrients, and vegetation, the U.S. Geological Survey initiated an intensive study of Water, Energy, and Biogeochemical Budgets (WEBB). WEBB is aimed at improving understanding of processes controlling terrestrial water, energy, and biogeochemical fluxes, their interactions, and their relations to climatic variables; and the ability to predict continental water, energy, and biogeochemical budgets over a range of spatial and temporal scales.

Novel use of UV broad-band excitation and stretched exponential function in the analysis of fluorescent dissolved organic matter: study of interaction between protein and humic-like components

NASA Astrophysics Data System (ADS)

Panigrahi, Suraj Kumar; Mishra, Ashok Kumar

2017-09-01

A combination of broad-band UV radiation (UV A and UV B; 250-400 nm) and a stretched exponential function (StrEF) has been utilised in efforts towards convenient and sensitive detection of fluorescent dissolved organic matter (FDOM). This approach enables accessing the gross fluorescence spectral signature of both protein-like and humic-like components in a single measurement. Commercial FDOM components are excited with the broad-band UV excitation; the variation of spectral profile as a function of varying component ratio is analysed. The underlying fluorescence dynamics and non-linear quenching of amino acid moieties are studied with the StrEF (exp(-V[Q] β )). The complex quenching pattern reflects the inner filter effect (IFE) as well as inter-component interactions. The inter-component interactions are essentially captured through the ‘sphere of action’ and ‘dark complex’ models. The broad-band UV excitation ascertains increased excitation energy, resulting in increased population density in the excited state and thereby resulting in enhanced sensitivity.

Effect of complex configurations on the description of properties of {sup 132}Sn beta decay

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

Severyukhin, A. P., E-mail: sever@theor.jinr.ru; Sushenok, E. O.

2015-07-15

Gamow–Teller transitions in the beta decay of the {sup 132}Sn neutron-rich nucleus was described microscopically. The coupling of one- and two-phonon components of the wave functions was taken into account on the basis of Skyrme interactions featuring various contributions of the tensor component. A separable approximation of the particle—hole interaction made it possible tohole interaction perform calculations in a large configuration space. It was shown that an increase in the strength of the neutron—proton tensor interaction led to an increase in the energy of Gamow—Teller transitions. In addition, a decrease in the {sup 132}Sn half-life with respect to beta decaymore » was obtained.« less

Dark degeneracy and interacting cosmic components

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

Aviles, Alejandro; Cervantes-Cota, Jorge L.

2011-10-15

We study some properties of the dark degeneracy, which is the fact that what we measure in gravitational experiments is the energy-momentum tensor of the total dark sector, and any split into components (as in dark matter and dark energy) is arbitrary. In fact, just one dark fluid is necessary to obtain exactly the same cosmological and astrophysical phenomenology as the {Lambda}CDM model. We work explicitly the first-order perturbation theory and show that beyond the linear order the dark degeneracy is preserved under some general assumptions. Then we construct the dark fluid from a collection of interacting fluids. Finally, wemore » try to break the degeneracy with a general class of couplings to baryonic matter. Nonetheless, we show that these interactions can also be understood in the context of the {Lambda}CDM model as between dark matter and baryons. For this last investigation we choose two independent parametrizations for the interactions, one inspired by electromagnetism and the other by chameleon theories. Then, we constrain them with a joint analysis of CMB and supernovae observational data.« less

Free energy change of a dislocation due to a Cottrell atmosphere

DOE PAGES

Sills, R. B.; Cai, W.

2018-03-07

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

Free energy change of a dislocation due to a Cottrell atmosphere

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

Sills, R. B.; Cai, W.

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

Free energy change of a dislocation due to a Cottrell atmosphere

NASA Astrophysics Data System (ADS)

Sills, R. B.; Cai, W.

2018-06-01

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. We show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel-hydrogen system, predicting hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Finally, the influence of the free energy change on a dislocation's line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank-Read source using discrete dislocation dynamics.

The role of energy composition of diet affects muscle programming and fiber recruitment, body composition, and growth trajectory in rainbow trout

USDA-ARS?s Scientific Manuscript database

Increasing production feed efficiency in aquaculture requires not only knowing the available energy for certain dietary components but understanding how they are interactively processed. For most aquaculture production muscle growth is of high priority. Nutrigenomics is a promising discipline to aug...

Pre-compound emission in low-energy heavy-ion interactions

NASA Astrophysics Data System (ADS)

Sharma, Manoj Kumar; Shuaib, Mohd.; Sharma, Vijay R.; Yadav, Abhishek; Singh, Pushpendra P.; Singh, Devendra P.; Unnati; Singh, B. P.; Prasad, R.

2017-11-01

Recent experimental studies have shown the presence of pre-compound emission component in heavy ion reactions at low projectile energy ranging from 4 to 7 MeV/nucleons. In earlier measurements strength of the pre-compound component has been estimated from the difference in forward-backward distributions of emitted particles. Present measurement is a part of an ongoing program on the study of reaction dynamics of heavy ion interactions at low energies aimed at investigating the effect of momentum transfer in compound, precompound, complete and incomplete fusion processes in heavy ion reactions. In the present work on the basis of momentum transfer the measurement of the recoil range distributions of heavy residues has been used to decipher the components of compound and pre-compound emission processes in the fusion of 16O projectile with 159Tb and 169Tm targets. The analysis of recoil range distribution measurements show two distinct linear momentum transfer components corresponding to pre-compound and compound nucleus processes are involved. In order to obtain the mean input angular momentum associated with compound and pre-compound emission processes, an online measurement of the spin distributions of the residues has been performed. The analysis of spin distribution indicate that the mean input angular momentum associated with pre-compound products is found to be relatively lower than that associated with compound nucleus process. The pre-compound components obtained from the present analysis are consistent with those obtained from the analysis of excitation functions.

Wide-range light-harvesting donor-acceptor assemblies through specific intergelator interactions via self-assembly.

PubMed

Samanta, Suman K; Bhattacharya, Santanu

2012-12-03

We have synthesized two new low-molecular-mass organogelators based on tri-p-phenylene vinylene derivatives, one of which could be designated as the donor whereas the other one is an acceptor. These were prepared specifically to show the intergelator interactions at the molecular level by using donor-acceptor self-assembly to achieve appropriate control over their macroscopic properties. Intermolecular hydrogen-bonding, π-stacking, and van der Waals interactions operate for both the individual components and the mixtures, leading to the formation of gels in the chosen organic solvents. Evidence for intergelator interactions was acquired from various spectroscopic, microscopic, thermal, and mechanical investigations. Due to the photochromic nature of these molecules, interesting photophysical properties, such as solvatochromism and J-type aggregation, were clearly observed. An efficient energy transfer was exhibited by the mixture of donor-acceptor assemblies. An array of four chromophores was built up by inclusion of two known dyes (anthracene and rhodamine 6G) for the energy-transfer studies. Interestingly, an energy-transfer cascade was observed in the assembly of four chromophores in a particular order (anthracene-donor-acceptor-rhodamine 6G), and if one of the components was removed from the assembly the energy transfer process was discontinued. This allowed the build up of a light-harvesting process with a wide range. Excitation at one end produces an emission at the other end of the assembly. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.

PubMed

Petković, Milena; Nakarada, Đura; Etinski, Mihajlo

2018-05-25

Interacting Quantum Atoms methodology is used for a detailed analysis of hydrogen abstraction reaction from hydroquinone by methoxy radical. Two pathways are analyzed, which differ in the orientation of the reactants at the corresponding transition states. Although the discrepancy between the two barriers amounts to only 2 kJ/mol, which implies that the two pathways are of comparable probability, the extent of intra-atomic and inter-atomic energy changes differs considerably. We thus demonstrated that Interacting Quantum Atoms procedure can be applied to unravel distinct energy transfer routes in seemingly similar mechanisms. Identification of energy components with the greatest contribution to the variation of the overall energy (intra-atomic and inter-atomic terms that involve hydroquinone's oxygen and the carbon atom covalently bound to it, the transferring hydrogen and methoxy radical's oxygen), is performed using the Relative energy gradient method. Additionally, the Interacting Quantum Fragments approach shed light on the nature of dominant interactions among selected fragments: both Coulomb and exchange-correlation contributions are of comparable importance when considering interactions of the transferring hydrogen atom with all other atoms, whereas the exchange-correlation term dominates interaction between methoxy radical's methyl group and hydroquinone's aromatic ring. This study represents one of the first applications of Interacting Quantum Fragments approach on first order saddle points. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Probabilistic analysis for identifying the driving force of protein folding

NASA Astrophysics Data System (ADS)

Tokunaga, Yoshihiko; Yamamori, Yu; Matubayasi, Nobuyuki

2018-03-01

Toward identifying the driving force of protein folding, energetics was analyzed in water for Trp-cage (20 residues), protein G (56 residues), and ubiquitin (76 residues) at their native (folded) and heat-denatured (unfolded) states. All-atom molecular dynamics simulation was conducted, and the hydration effect was quantified by the solvation free energy. The free-energy calculation was done by employing the solution theory in the energy representation, and it was seen that the sum of the protein intramolecular (structural) energy and the solvation free energy is more favorable for a folded structure than for an unfolded one generated by heat. Probabilistic arguments were then developed to determine which of the electrostatic, van der Waals, and excluded-volume components of the interactions in the protein-water system governs the relative stabilities between the folded and unfolded structures. It was found that the electrostatic interaction does not correspond to the preference order of the two structures. The van der Waals and excluded-volume components were shown, on the other hand, to provide the right order of preference at probabilities of almost unity, and it is argued that a useful modeling of protein folding is possible on the basis of the excluded-volume effect.

Co-pyrolysis characteristics and kinetic analysis of organic food waste and plastic.

PubMed

Tang, Yijing; Huang, Qunxing; Sun, Kai; Chi, Yong; Yan, Jianhua

2018-02-01

In this work, typical organic food waste (soybean protein (SP)) and typical chlorine enriched plastic waste (polyvinyl chloride (PVC)) were chosen as principal MSW components and their interaction during co-pyrolysis was investigated. Results indicate that the interaction accelerated the reaction during co-pyrolysis. The activation energies needed were 2-13% lower for the decomposition of mixture compared with linear calculation while the maximum reaction rates were 12-16% higher than calculation. In the fixed-bed experiments, interaction was observed to reduce the yield of tar by 2-69% and promote the yield of char by 13-39% compared with linear calculation. In addition, 2-6 times more heavy components and 61-93% less nitrogen-containing components were formed for tar derived from mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

Thermal Casimir and Casimir–Polder interactions in N parallel 2D Dirac materials

NASA Astrophysics Data System (ADS)

Khusnutdinov, Nail; Kashapov, Rashid; Woods, Lilia M.

2018-07-01

The Casimir and Casimir–Polder interactions are investigated in a stack of equally spaced graphene layers. The optical response of the individual graphene is taken into account using gauge invariant components of the polarization tensor extended to the whole complex frequency plane. The planar symmetry for the electromagnetic boundary conditions is further used to obtain explicit forms for the Casimir energy stored in the stack and the Casimir–Polder energy between an atom above the stack. Our calculations show that these fluctuation induced interactions experience strong thermal effects due to the graphene Dirac-like energy spectrum. The spatial dispersion and temperature dependence in the optical response are also found to be important for enhancing the interactions especially at smaller separations. Analytical expressions for low and high temperature limits and their comparison with corresponding expressions for an infinitely conducting planar stack are further used to expand our understanding of Casimir and Casimir–Polder energies in Dirac materials. Our results may be useful to experimentalists as new ways to probe thermal effects at the nanoscale in such universal interactions.

Two-component gravitating systems and the red giant-like structure

NASA Technical Reports Server (NTRS)

Fujimoto, Masayuki Y.; Tomisaka, Kohji

1992-01-01

The present study investigates the equilibria and evolution of gravitating systems composed of two components by approximating their equations of states to polytropes. The structures are explored in hydrostatic equilibrium systematically under the condition that two components interact with each other only through gravity. The systems are found to be characterized by four parameters, the ratio of central densities and the ratio of central thermal energies per unit mass, and the polytropic indices of two components. If the central density is much higher, the structure is little affected by the presence of the other component. If the difference in the central thermal energies is smaller than specified by beta-cri, the system adopts an equilibrium configuration for any mass ratio. Two-component systems necessarily evolve to have the red giantlike structure if one component suffers cooling faster than the other. It is concluded that the red giant structure is a general characteristic of gravitating systems for which there is an appropriate mechanism to decouple the constituent into the hotter and cooler components.

Echo of interactions in the dark sector

NASA Astrophysics Data System (ADS)

Kumar, Suresh; Nunes, Rafael C.

2017-11-01

We investigate the observational constraints on an interacting vacuum energy scenario with two different neutrino schemes (with and without a sterile neutrino) using the most recent data from cosmic microwave background (CMB) temperature and polarization anisotropy, baryon acoustic oscillations (BAO), type Ia supernovae from JLA sample and structure growth inferred from cluster counts. We find that inclusion of the galaxy clusters data with the minimal data combination CMB +BAO +JLA suggests an interaction in the dark sector, implying the decay of dark matter particles into dark energy, since the constraints obtained by including the galaxy clusters data yield a non-null and negative coupling parameter between the dark components at 99% confidence level. We deduce that the current tensions on the parameters H0 and σ8 can be alleviated within the framework of the interacting as well as noninteracting vacuum energy models with sterile neutrinos.

Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

PubMed

Duan, Lili; Liu, Xiao; Zhang, John Z H

2016-05-04

Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

Fusion pumped light source

DOEpatents

Pappas, Daniel S.

1989-01-01

Apparatus is provided for generating energy in the form of light radiation. A fusion reactor is provided for generating a long, or continuous, pulse of high-energy neutrons. The neutron flux is coupled directly with the lasing medium. The lasing medium includes a first component selected from Group O of the periodic table of the elements and having a high inelastic scattering cross section. Gamma radiation from the inelastic scattering reactions interacts with the first component to excite the first component, which decays by photon emission at a first output wavelength. The first output wavelength may be shifted to a second output wavelength using a second liquid component responsive to the first output wavelength. The light outputs may be converted to a coherent laser output by incorporating conventional optics adjacent the laser medium.

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation.

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

Neutrino diagnostics of ultrahigh energy cosmic ray protons

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

Ahlers, Markus; Sarkar, Subir; Anchordoqui, Luis A.

2009-04-15

The energy at which cosmic rays from extra-galactic sources begin to dominate over those from galactic sources is an important open question in astroparticle physics. A natural candidate is the energy at the 'ankle' in the approximately power-law energy spectrum which is indicative of a crossover from a falling galactic component to a flatter extra-galactic component. The transition can occur without such flattening but this requires some degree of conspiracy of the spectral shapes and normalizations of the two components. Nevertheless, it has been argued that extra-galactic sources of cosmic ray protons that undergo interactions on the CMB can reproducemore » the energy spectrum below the ankle if the crossover energy is as low as the 'second knee' in the spectrum. This low crossover model is constrained by direct measurements by the Pierre Auger Observatory, which indicate a heavier composition at these energies. We demonstrate that upper limits on the cosmic diffuse neutrino flux provide a complementary constraint on the proton fraction in ultra-high energy extra-galactic cosmic rays and forthcoming data from IceCube will provide a definitive test of this model.« less

Instrumental background in balloon-borne gamma-ray spectrometers and techniques for its reduction

NASA Technical Reports Server (NTRS)

Gehrels, N.

1985-01-01

Instrumental background in balloon-borne gamma-ray spectrometers is presented. The calculations are based on newly available interaction cross sections and new analytic techniques, and are the most detailed and accurate published to date. Results compare well with measurements made in the 20 keV to 10 MeV energy range by the Goddard Low Energy Gamma-ray Spectrometer (LEGS). The principal components of the continuum background in spectrometers with GE detectors and thick active shields are: (1) elastic neutron scattering of atmospheric neutrons on the Ge nuclei; (2) aperture flux of atmospheric and cosmic gamma rays; (3) beta decays of unstable nuclides produced by nuclear interactions of atmospheric protons and neutrons with Ge nuclei; and (4) shield leakage of atmospheric gamma rays. The improved understanding of these components leads to several recommended techniques for reducing the background.

Analytical model of the contact interaction between the components of a special percussive mechanism for planetary exploration

NASA Astrophysics Data System (ADS)

Vila, Luis J.; Malla, Ramesh B.

2016-01-01

Special percussive mechanisms, e.g. Auto Gopher and UltraSonic/Sonic Driller/Corer (USDC) have been developed by NASA Jet Propulsion Laboratory and Honeybee Robotics Spacecraft Mechanisms, Corp. to address some of the limitations of current drilling techniques for planetary exploration. The percussive mechanism consists of an ultrasonic horn, a free mass (hammer) and the drill rod. This paper presents the analysis of the interaction between these three components. The impact between the components (i.e. ultrasonic horn and free mass, and free mass and drill rod) is analyzed using solid body collision analysis applying the principle of conservation of momentum. The drill rod is modeled for both undamped and damped cases with equivalent generalized single degree of freedom system. Various values are used for the coefficient of restitution to account for energy loss during impact. The energy transferred to the drill rod by the free mass is obtained determining the change in kinetic energy due to impact. It is observed that the free mass converts the high frequency of oscillation of the ultrasonic horn into lower frequency impacts on the drill rod. A decrease in the coefficient of restitution results in a decrease in the number of impacts, impulse imparted to the drill rod and energy transferred to the drill rod by the impact of the free mass.

The direct detection of boosted dark matter at high energies and PeV events at IceCube

DOE PAGES

Bhattacharya, A.; Gandhi, R.; Gupta, A.

2015-03-13

We study the possibility of detecting dark matter directly via a small but energetic component that is allowed within present-day constraints. Drawing closely upon the fact that neutral current neutrino nucleon interactions are indistinguishable from DM-nucleon interactions at low energies, we extend this feature to high energies for a small, non-thermal but highly energetic population of DM particle χ, created via the decay of a significantly more massive and long-lived non-thermal relic Φ, which forms the bulk of DM. If χ interacts with nucleons, its cross-section, like the neutrino-nucleus coherent cross-section, can rise sharply with energy leading to deep inelasticmore » scattering, similar to neutral current neutrino-nucleon interactions at high energies. Thus, its direct detection may be possible via cascades in very large neutrino detectors. As a specific example, we apply this notion to the recently reported three ultra-high energy PeV cascade events clustered around 1 – 2 PeV at IceCube (IC). We discuss the features which may help discriminate this scenario from one in which only astrophysical neutrinos constitute the event sample in detectors like IC.« less

Phase Diagram of Fractional Quantum Hall Effect of Composite Fermions in Multi-Component Systems

NASA Astrophysics Data System (ADS)

Coimbatore Balram, Ajit; Töke, Csaba; Wójs, Arkadiusz; Jain, Jainendra

2015-03-01

The fractional quantum Hall effect (FQHE) of composite fermions (CFs) produces delicate states arising from a weak residual interaction between CFs. We study the spin phase diagram of these states, motivated by the recent experimental observation by Liu et al. of several spin-polarization transitions at 4/5, 5/7, 6/5, 9/7, 7/9, 8/11 and 10/13 in GaAs systems. We show that the FQHE of CFs is much more prevalent in multicomponent systems, and consider the feasibility of such states for systems with N components for an SU(N) symmetric interaction. Our results apply to GaAs quantum wells, wherein electrons have two components, to AlAs quantum wells and graphene, wherein electrons have four components (two spins and two valleys), and to an H-terminated Si(111) surface, which can have six components. We provide a fairly comprehensive list of possible incompressible FQH states of CFs, their SU(N) spin content, their energies, and their phase diagram as a function of the generalized ``Zeeman'' energy. The results are in good agreement with available experiments. DOE Grant No. DE-SC0005042, Hungarian Scientific Research Funds No. K105149 (CT), the Polish NCN grant 2011/01/B/ST3/04504 and the EU Marie Curie Grant PCIG09-GA-2011-294186.

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Filatov, Michael; Zou, Wenli; Cremer, Dieter

2013-07-01

A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

Lateral distribution of high energy hadrons and gamma ray in air shower cores observed with emulsion chambers

NASA Technical Reports Server (NTRS)

Matano, T.; Machida, M.; Kawasumi, N.; Tsushima, I.; Honda, K.; Hashimoto, K.; Navia, C. E.; Matinic, N.; Aquirre, C.

1985-01-01

A high energy event of a bundle of electrons, gamma rays and hadronic gamma rays in an air shower core were observed. The bundles were detected with an emulsion chamber with thickness of 15 cm lead. This air shower is estimated to be initiated with a proton with energy around 10 to the 17th power to 10 to the 18th power eV at an altitude of around 100 gmc/2. Lateral distributions of the electromagnetic component with energy above 2 TeV and also the hadronic component of energy above 6 TeV of this air shower core were determined. Particles in the bundle are produced with process of the development of the nuclear cascade, the primary energy of each interaction in the cascade which produces these particles is unknown. To know the primary energy dependence of transverse momentum, the average products of energy and distance for various average energies of secondary particles are studied.

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

The technology necessary to build net zero energy buildings (NZEBs) is ready and available today, however, building to net zero energy performance levels can be challenging. Energy efficiency measures, onsite energy generation resources, load matching and grid interaction, climatic factors, and local policies vary from location to location and require unique methods of constructing NZEBs. It is recommended that Components start looking into how to construct and operate NZEBs now as there is a learning curve to net zero construction and FY 2020 is just around the corner.

Modeling energy/economy interactions for conservation and renewable energy-policy analysis

NASA Astrophysics Data System (ADS)

Groncki, P. J.

Energy policy and the implications for policy analysis and the methodological tools are discussed. The evolution of one methodological approach and the combined modeling system of the component models, their evolution in response to changing analytic needs, and the development of the integrated framework are reported. The analyses performed over the past several years are summarized. The current philosophy behind energy policy is discussed and compared to recent history. Implications for current policy analysis and methodological approaches are drawn.

Ab initio calculation of atomic interactions on Al(110): implications for epitaxial growth

NASA Astrophysics Data System (ADS)

Fichthorn, Kristen; Tiwary, Yogesh

2007-03-01

Using first-principles calculations based on density-functional theory, we resolved atomic interactions between adsorbed Al atoms on Al(110). Relevant pair and trio interactions were quantified. We find that pair interactions extend to the third in-channel and second cross-channel neighbor on the anisotropic (110) surface. Beyond these distances, pair interactions are negligible. The nearest-neighbor interaction in the in-channel direction is attractive, but nearest-neighbor cross-channel interaction is repulsive. While nearest-neighbor, cross-channel repulsion does not support the experimental observation of 3D hut formation in Al/Al(110) homoepitaxial growth [1], we find that trio interactions can be significant and attractive and they support cross-channel bonding. The pair and trio interactions have direct and indirect components. We have quantified the electronic and elastic components of the indirect, substrate-mediated interactions. We also probe the influence of these interactions on the energy barriers for adatom hopping. [1] F. Buatier de Mongeot, W. Zhu, A. Molle, R. Buzio, C. Boragno, U. Valbusa, E. Wang, and Z. Zhang, Phys. Rev. Lett. 91, 016102 (2003).

The cosmic ray energy spectrum in the range 1016-1018 eV measured by KASCADE-Grande

NASA Astrophysics Data System (ADS)

Bertaina, M.; Apel, W. D.; Arteaga-Velázquez, J. C.; Bekk, K.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Buchholz, P.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuhrmann, D.; Ghia, P. L.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Kickelbick, D.; Klages, H. O.; Link, K.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Milke, J.; Mitrica, B.; Morello, C.; Navarra, G.; Nehls, S.; Oehlschläger, J.; Ostapchenko, S.; Over, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schröder, F.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

2011-06-01

The KASCADE-Grande experiment, located at Campus North of the Karlsruhe Institute of Technology (Germany) is a multi-component extensive air-shower experiment devoted to the study of cosmic rays and their interactions at primary energies 1014-1018 eV. One of the main goals of the experiment is the measurement of the all particle energy spectrum in the 1016-1018 eV range, i.e. extending the range accessible by KASCADE alone. The Grande detector samples the charged component (Nch) of the air shower while the original KASCADE array provides in addition a measurement of the muon component (Nμ). The combined information of Nch and Nμ is used to estimate the energy on an event-by-event basis and to derive the all-particle energy spectrum. Since the calibration of the observables in terms of the primary energy depends on Monte Carlo simulations, three different methods with partially different sources of uncertainties, have been considered and compared to each other to derive the systematics on the energy spectrum. The different methods employed to derive the spectrum and their uncertainties, as well as the implications of the obtained result, are discussed in detail.

Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

NASA Technical Reports Server (NTRS)

Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Sherrill, C. David

2014-07-01

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

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

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu

2014-07-28

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work throughmore » the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.« less

Flexible configuration-interaction shell-model many-body solver

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

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

BIGSTICK Is a flexible configuration-Interaction open-source shell-model code for the many-fermion problem In a shell model (occupation representation) framework. BIGSTICK can generate energy spectra, static and transition one-body densities, and expectation values of scalar operators. Using the built-in Lanczos algorithm one can compute transition probabflity distributions and decompose wave functions into components defined by group theory.

On the energy spectrum of cosmogenic neutrons

NASA Astrophysics Data System (ADS)

Malgin, A. S.

2017-11-01

The processes of the generation of cosmogenic neutrons (cg-neutrons) underground are considered. The neutrons produced by cosmic-ray muons in their interactions with matter are called cosmogenic. Deep-inelastic π A-collisions of pions in muon-induced hadronic showers are mainly their source at energies above 30 MeV. The characteristics of the energy spectrum for the generation of cg-neutrons have been determined by invoking the additive quark model of deep-inelastic soft processes and the mechanism for the interactions of high-energy nucleons in a nucleus. The three-component shape of the spectrum is explained, and the energy of the "knee" in the spectrum has been found to depend on the mass number A. The peculiarities of deep-inelastic π A-scattering lead to the conclusion that the spectrum of cg-neutrons steepens sharply at energies above 1 GeV. The calculated quantitative characteristics of the spectrum are compared with those obtained in measurements.

Quantum Tunneling Contribution for the Activation Energy in Microwave-Induced Reactions.

PubMed

Kuhnen, Carlos A; Dall'Oglio, Evandro L; de Sousa, Paulo T

2017-08-03

In this study, a quantum approach is presented to explain microwave-enhanced reaction rates by considering the tunneling effects in chemical reactions. In the Arrhenius equation, the part of the Hamiltonian relative to the interaction energy during tunneling, between the particle that tunnels and the electrical field defined in the medium, whose spatial component is specified by its rms value, is taken into account. An approximate evaluation of the interaction energy leads to a linear dependence of the effective activation energy on the applied field. The evaluation of the rms value of the field for pure liquids and reaction mixtures, through their known dielectric properties, leads to an appreciable reduction in the activation energies for the proton transfer process in these liquids. The results indicate the need to move toward the use of more refined methods of modern quantum chemistry to calculate more accurately field-induced reaction rates and effective activation energies.

Measurement of the inclusive energy spectrum in the very forward direction in proton-proton collisions at $$ \\sqrt{s}=13 $$ TeV

DOE PAGES

Sirunyan, A. M.; Tumasyan, A.; Adam, W.; ...

2017-08-11

The differential cross section for inclusive particle production as a function of energy in proton-proton collisions at a center-of-mass energy of 13 TeV is measured in the very forward region of the CMS detector. The measurement is based on data collected with the CMS apparatus at the LHC, and corresponds to an integrated luminosity of 0.34 μb –1. The energy is measured in the CASTOR calorimeter, which covers the pseudorapidity region -6.6 < η < -5.2. The results are given as a function of the total energy deposited in CASTOR, as well as of its electromagnetic and hadronic components. Furthermore,more » the spectra are sensitive to the modeling of multiparton interactions in pp collisions, and provide new constraints for hadronic interaction models used in collider and in high energy cosmic ray physics.« less

Light-Nuclei Spectra from Chiral Dynamics

NASA Astrophysics Data System (ADS)

Piarulli, M.; Baroni, A.; Girlanda, L.; Kievsky, A.; Lovato, A.; Lusk, Ewing; Marcucci, L. E.; Pieper, Steven C.; Schiavilla, R.; Viviani, M.; Wiringa, R. B.

2018-02-01

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. In this Letter, we present Green's function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levels and level ordering of nuclei in the mass range A =4 - 12 , accurate to ≤2 % of the binding energy, in very satisfactory agreement with experimental data.

Energy efficient engine high-pressure turbine component rig performance test report

NASA Technical Reports Server (NTRS)

Leach, K. P.

1983-01-01

A rig test of the cooled high-pressure turbine component for the Energy Efficient Engine was successfully completed. The principal objective of this test was to substantiate the turbine design point performance as well as determine off-design performance with the interaction of the secondary flow system. The measured efficiency of the cooled turbine component was 88.5 percent, which surpassed the rig design goal of 86.5 percent. The secondary flow system in the turbine performed according to the design intent. Characterization studies showed that secondary flow system performance is insensitive to flow and pressure variations. Overall, this test has demonstrated that a highly-loaded, transonic, single-stage turbine can achieve a high level of operating efficiency.

The Effects of Natural Locomotion on Maneuvering Task Performance in Virtual and Real Environments

DTIC Science & Technology

2001-09-01

respect to its intrinsic properties (constraints on movements, caloric energy expenditure , and so on). • The components of the control action...Motion attributes: direction, extend, timing - Effort and caloric energy expenditure 2. Interaction...halls, stairs , and concealed in furniture • Do not attempt to deactivate them; mark for later disarming by trained engineers • Use previous ly

Renormalization of effective interactions in a negative charge transfer insulator

NASA Astrophysics Data System (ADS)

Seth, Priyanka; Peil, Oleg E.; Pourovskii, Leonid; Betzinger, Markus; Friedrich, Christoph; Parcollet, Olivier; Biermann, Silke; Aryasetiawan, Ferdi; Georges, Antoine

2017-11-01

We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO3 involving the partially occupied eg states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-p and nickel-t2 g states. The long-range component of the effective low-energy interaction is also found to be sizable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials that were proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions, we find that in agreement with experiments, LuNiO3 is a metal without disproportionation of the eg occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator.

Raman Scattering Study of Supercritical Bi-Component Mixtures Injected into a Subcritical Environment

DTIC Science & Technology

2007-09-01

Technology (NIST) [7]. SUPERTRAPP is an interactive computer database designed to predict the thermodynamic and transport properties of fluid mixtures...of liquid sprays. However, the potential core computation is done for all the Raman scattering injection conditions to compare the condensed phase...spaced from the Rayleigh component suggesting that they contain the same information about the vibrational quantum energy. The intensity

Physicochemical basis for water-actuated movement and stress generation in nonliving plant tissues.

PubMed

Bertinetti, L; Fischer, F D; Fratzl, P

2013-12-06

Generating stresses and strains through water uptake from atmospheric humidity is a common process in nature, e.g., in seed dispersal. Actuation depends on a balance between chemical interactions and the elastic energy required to accomplish the volume change. In order to study the poorly understood chemical interactions, we combine mechanosorption experiments with theoretical calculations of the swelling behavior to estimate the mechanical energy and extract the contribution of the chemical energy per absorbed water molecule. The latter is highest in the completely dry state and stays almost constant at about 1.2 kT for higher hydrations. This suggests that water bound to the macromolecular components of the wood tissues acquires one additional hydrogen bond per eight water molecules, thus providing energy for actuation.

Tests of the SIBYLL 2.3 high-energy hadronic interaction model using the KASCADE-Grande muon data

NASA Astrophysics Data System (ADS)

Arteaga-Velázquez, J. C.; Rivera-Rangel, D.; Apel, W. D.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; Souza, V. de; Pierro, F. Di; Doll, P.; Engel, R.; Fuhrmann, D.; Gherghel-Lascu, A.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huege, T.; Kampert, K. H.; Kang, D.; Klages, H. O.; Link, K.; Łuczak, P.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Mitrica, B.; Morello, C.; Oehlschläger, J.; Ostapchenko, S.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schoo, S.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Zabierowski, J.

2018-01-01

The KASCADE-Grande observatory was a ground-based air shower array dedicated to study the energy and composition of cosmic rays in the energy interval E = 1 PeV -1 EeV. The experiment consisted of different detector systems which allowed the simultaneous measurement of distinct components of air showers (EAS), such as the muon content. In this contribution, we study the total muon number and the lateral density distribution of muons in EAS detected by KASCADE-Grande as a function of the zenith angle and the total number of charged particles. The attenuation length of the muon content of EAS is also measured. The results are compared with the predictions of the SIBYLL 2.3 high-energy hadronic interaction model.

Appetite control and energy balance: impact of exercise.

PubMed

Blundell, J E; Gibbons, C; Caudwell, P; Finlayson, G; Hopkins, M

2015-02-01

Exercise is widely regarded as one of the most valuable components of behaviour that can influence body weight and therefore help in the prevention and management of obesity. Indeed, long-term controlled trials show a clear dose-related effect of exercise on body weight. However, there is a suspicion, particularly fuelled by media reports, that exercise serves to increase hunger and drive up food intake thereby nullifying the energy expended through activity. Not everyone performing regular exercise will lose weight and several investigations have demonstrated a huge individual variability in the response to exercise regimes. What accounts for this heterogeneous response? First, exercise (or physical activity) through the expenditure of energy will influence the energy balance equation with the potential to generate an energy deficit. However, energy expenditure also influences the control of appetite (i.e. the physiological and psychological regulatory processes underpinning feeding) and energy intake. This dynamic interaction means that the prediction of a resultant shift in energy balance, and therefore weight change, will be complicated. In changing energy intake, exercise will impact on the biological mechanisms controlling appetite. It is becoming recognized that the major influences on the expression of appetite arise from fat-free mass and fat mass, resting metabolic rate, gastric adjustment to ingested food, changes in episodic peptides including insulin, ghrelin, cholecystokinin, glucagon-like peptide-1 and tyrosine-tyrosine, as well as tonic peptides such as leptin. Moreover, there is evidence that exercise will influence all of these components that, in turn, will influence the drive to eat through the modulation of hunger (a conscious sensation reflecting a mental urge to eat) and adjustments in postprandial satiety via an interaction with food composition. The specific actions of exercise on each physiological component will vary in strength from person to person (according to individual physiological characteristics) and with the intensity and duration of exercise. Therefore, individual responses to exercise will be highly variable and difficult to predict. © 2015 World Obesity.

Solving Component Structural Dynamic Failures Due to Extremely High Frequency Structural Response on the Space Shuttle Program

NASA Technical Reports Server (NTRS)

Frady, Greg; Nesman, Thomas; Zoladz, Thomas; Szabo, Roland

2010-01-01

For many years, the capabilities to determine the root-cause failure of component failures have been limited to the analytical tools and the state of the art data acquisition systems. With this limited capability, many anomalies have been resolved by adding material to the design to increase robustness without the ability to determine if the design solution was satisfactory until after a series of expensive test programs were complete. The risk of failure and multiple design, test, and redesign cycles were high. During the Space Shuttle Program, many crack investigations in high energy density turbomachines, like the SSME turbopumps and high energy flows in the main propulsion system, have led to the discovery of numerous root-cause failures and anomalies due to the coexistences of acoustic forcing functions, structural natural modes, and a high energy excitation, such as an edge tone or shedding flow, leading the technical community to understand many of the primary contributors to extremely high frequency high cycle fatique fluid-structure interaction anomalies. These contributors have been identified using advanced analysis tools and verified using component and system tests during component ground tests, systems tests, and flight. The structural dynamics and fluid dynamics communities have developed a special sensitivity to the fluid-structure interaction problems and have been able to adjust and solve these problems in a time effective manner to meet budget and schedule deadlines of operational vehicle programs, such as the Space Shuttle Program over the years.

Physical interactions of charged particles for radiotherapy and space applications.

PubMed

Zeitlin, Cary

2012-11-01

In this paper, the basic physics by which energetic charged particles deposit energy in matter is reviewed. Energetic charged particles are used for radiotherapy and are encountered in spaceflight, where they pose a health risk to astronauts. They interact with matter through nuclear and electromagnetic forces. Deposition of energy occurs mostly along the trajectory of the incoming particle, but depending on the type of incident particle and its energy, there is some nonzero probability for energy deposition relatively far from the nominal trajectory, either due to long-ranged knock-on electrons (sometimes called delta rays) or from the products of nuclear fragmentation, including neutrons. In the therapy setting, dose localization is of paramount importance, and the deposition of energy outside nominal treatment volumes complicates planning and increases the risk of secondary cancers as well as noncancer effects in normal tissue. Statistical effects are also important and will be discussed. In contrast to radiation therapy patients, astronauts in space receive comparatively small whole-body radiation doses from energetic charged particles and associated secondary radiation. A unique aspect of space radiation exposures is the high-energy heavy-ion component of the dose. This is not present in terrestrial exposures except in carbon-ion radiotherapy. Designers of space missions must limit exposures to keep risk within acceptable limits. These limits are, at present, defined for low-Earth orbit, but not for deep-space missions outside the geomagnetosphere. Most of the uncertainty in risk assessment for such missions comes from the lack of understanding of the biological effectiveness of the heavy-ion component, with a smaller component due to uncertainties in transport physics and dosimetry. These same uncertainties are also critical in the therapy setting.

Polymeric Materials With Additives for Durability and Radiation Shielding in Space

NASA Technical Reports Server (NTRS)

Kiefer, Richard

2011-01-01

Polymeric materials are attractive for use in space structures because of their light weight and high strength In addition, polymers are made of elements with low atomic numbers (Z), primarily carbon (C), hydrogen (H), oxygen (0), and nitrogen (N) which provide the best shielding from galactic cosmic rays (GCR) (ref. 1). Galactic cosmic rays are composed primarily of nuclei (i.e., fully ionized atoms) plus a contribution of about 2% from electrons and positrons. There is a small but significant component of GCR particles with high charge (Z > 10) and high energy (E >100 GeV) (ref. 2). These so-called HZE particles comprise only 1 to 2% of the cosmic ray fluence but they interact with very high specific ionization and contribute 50% of the long- term dose to humans. The best shield for this radiation would be liquid hydrogen, which is not feasible. For this reason, hydrogen-containing polymers make the most effective practical shields. Moreover, neutrons are formed in the interactions of GCR particles with materials. Neutrons can only lose energy by collisions or reactions with a nucleus since they are uncharged. This is a process that is much less probable than the Coulombic interactions of charged particles. Thus, neutrons migrate far from the site of the reaction in which they were formed. This increases the probability of neutrons reaching humans or electronic equipment. Fast neutrons (> 1 MeV) can interact with silicon chips in electronic equipment resulting in the production of recoil ions which can cause single event upsets (SEU) in sensitive components (ref. 3). Neutrons lose energy most effectively by elastic collisions with light atoms, particularly hydrogen atoms. Therefore, hydrogen-containing polymers are not only effective in interacting with GCR particles; they are also effective in reducing the energy of the neutrons formed in the interactions.

Water Energy Simulation Toolset

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

Nguyen, Thuy; Jeffers, Robert

The Water-Energy Simulation Toolset (WEST) is an interactive simulation model that helps visualize impacts of different stakeholders on water quantity and quality of a watershed. The case study is applied for the Snake River Basin with the fictional name Cutthroat River Basin. There are four groups of stakeholders of interest: hydropower, agriculture, flood control, and environmental protection. Currently, the quality component depicts nitrogen-nitrate contaminant. Users can easily interact with the model by changing certain inputs (climate change, fertilizer inputs, etc.) to observe the change over the entire system. Users can also change certain parameters to test their management policy.

Towards a Web-Enabled Geovisualization and Analytics Platform for the Energy and Water Nexus

NASA Astrophysics Data System (ADS)

Sanyal, J.; Chandola, V.; Sorokine, A.; Allen, M.; Berres, A.; Pang, H.; Karthik, R.; Nugent, P.; McManamay, R.; Stewart, R.; Bhaduri, B. L.

2017-12-01

Interactive data analytics are playing an increasingly vital role in the generation of new, critical insights regarding the complex dynamics of the energy/water nexus (EWN) and its interactions with climate variability and change. Integration of impacts, adaptation, and vulnerability (IAV) science with emerging, and increasingly critical, data science capabilities offers a promising potential to meet the needs of the EWN community. To enable the exploration of pertinent research questions, a web-based geospatial visualization platform is being built that integrates a data analysis toolbox with advanced data fusion and data visualization capabilities to create a knowledge discovery framework for the EWN. The system, when fully built out, will offer several geospatial visualization capabilities including statistical visual analytics, clustering, principal-component analysis, dynamic time warping, support uncertainty visualization and the exploration of data provenance, as well as support machine learning discoveries to render diverse types of geospatial data and facilitate interactive analysis. Key components in the system architecture includes NASA's WebWorldWind, the Globus toolkit, postgresql, as well as other custom built software modules.

A combined spectroscopic, molecular docking and molecular dynamic simulation study on the interaction of quercetin with β-casein nanoparticles.

PubMed

Mehranfar, Fahimeh; Bordbar, Abdol-Khalegh; Parastar, Hadi

2013-10-05

The interaction of quercetin with β-casein nanoparticle micelle was studied at various temperatures in order to do a complete thermodynamic and molecular analysis on the binding process. The results of fluorescence studies showed the possibility of fluorescence energy transfer between excited tryptophan and quercetin. The determined values of critical transfers distance and the mean distance of ligand from Trp-143 residues in β-casein micelle represents a non-radiative energy transfer mechanism for quenching and the existence of a significant interaction between this flavonoid and β-casein nanoparticle. The equilibrium binding of quercetin with β-casein micelle at different temperatures was studied by using UV-Vis absorption spectroscopy. The chemometric analysis (principal component analysis (PCA) and multivariate curve resolution-alternating least squares (MCR-ALS) methods) on spectrophotometric data revealed the existence of two components in solution (quercetin and β-casein-quercetin complex) and resolved their pure concentration and spectral profiles. This information let us to calculate the equilibrium binding constant at various temperatures and the relevant thermodynamic parameters of interaction (enthalpy, entropy and Gibbs free energy) with low uncertainty. The negative values of entropy and enthalpy changes represent the predominate role of hydrogen binding and van der Waals interactions in the binding process. Docking calculations showed the probable binding site of quercetin is located in the hydrophobic core of β-casein where the quercetin molecule is lined by hydrophobic residues and make five hydrogen bonds and several van der Waals contacts with them. Moreover, molecular dynamic (MD) simulation results suggested that this flavonoid can interact with β-casein, without affecting the secondary structure of β-casein. Simulations, molecular docking and experimental data reciprocally supported each other. Copyright © 2013 Elsevier B.V. All rights reserved.

A 6.1 s isomer and rotational bands in $sup 192$Os

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

Pakkanen, A.; Heikkinen, D.W.

A 6.1 plus or minus 0.2 s activity has been observed when natural Os targets were bombarded with 14.5 MeV neutrons. The activity is assigned to the decay of a high-spin isomer in /sup 192/Os at 2015.4 keV, which is depopulated by M2 and E3 transitions. Singles and coincidence gamma -ray spectra have allowed the identification of seven new states in /sup 192/Os. Several of these levels have been placed in either the ground- state or gamma -vibrational bands, which are strongly mixed. Excitation energies, B(E2) ratios for these bands are compared with different theoretical models. (auth) It is shownmore » that, if one uses single-particle energies from experiment and a delta residual interaction, it is not possible to obtain the energy of the giant dipole and spurious states of /sup 208/Pb, and at the same time obtain reasonable results for the low-lying two- particle spectra of /sup 210/Pb or /sup 210/Po. Related to the above problem, the isobaric analog state of /sup 208/Pb (in /sup 208/Bi) comes much too low in calculations using realistic interactions. It is noted that the above difficulties can be overcome, phenomenologically at least, by adding to the effective interaction some longrange repulsive components. The Bansal- French and the Schiffer interactions are examples of these; however, the dipole--dipole component of the Schiffer interaction gives much too large a splitting between the dipole state and spurious state. (auth)« less

A 20-Year High-Resolution Wave Resource Assessment of Japan with Wave-Current Interactions

NASA Astrophysics Data System (ADS)

Webb, A.; Waseda, T.; Kiyomatsu, K.

2016-02-01

Energy harvested from surface ocean waves and tidal currents has the potential to be a significant source of green energy, particularly for countries with extensive coastlines such as Japan. As part of a larger marine renewable energy project*, The University of Tokyo (in cooperation with JAMSTEC) has conducted a state-of-the-art wave resource assessment (with uncertainty estimates) to assist with wave generator site identification and construction in Japan. This assessment will be publicly available and is based on a large-scale NOAA WAVEWATCH III (version 4.18) simulation using NCEP and JAMSTEC forcings. It includes several key components to improve model skill: a 20-year simulation to reduce aleatory uncertainty, a four-nested-layer approach to resolve a 1 km shoreline, and finite-depth and current effects included in all wave power density calculations. This latter component is particularly important for regions near strong currents such as the Kuroshio. Here, we will analyze the different wave power density equations, discuss the model setup, and present results from the 20-year assessment (with a focus on the role of wave-current interactions). Time permitting, a comparison will also be made with simulations using JMA MSM 5 km winds. *New Energy and Industrial Technology Development Organization (NEDO): "Research on the Framework and Infrastructure of Marine Renewable Energy; an Energy Potential Assessment"

Numerical Study of Rotating Turbulence with External Forcing

NASA Technical Reports Server (NTRS)

Yeung, P. K.; Zhou, Ye

1998-01-01

Direct numerical simulation at 256(exp 3) resolution have been carried out to study the response of isotropic turbulence to the concurrent effects of solid-body rotation and numerical forcing at the large scales. Because energy transfer to the smaller scales is weakened by rotation, energy input from forcing gradually builds up at the large scales, causing the overall kinetic energy to increase. At intermediate wavenumbers the energy spectrum undergoes a transition from a limited k(exp -5/3) inertial range to k(exp -2) scaling recently predicted in the literature. Although the Reynolds stress tensor remains approximately isotropic and three-components, evidence for anisotropy and quasi- two-dimensionality in length scales and spectra in different velocity components and directions is strong. The small scales are found to deviate from local isotropy, primarily as a result of anisotropic transfer to the high wavenumbers. To understand the spectral dynamics of this flow we study the detailed behavior of nonlinear triadic interactions in wavenumber space. Spectral transfer in the velocity component parallel to the axis of rotation is qualitatively similar to that in non-rotating turbulence; however the perpendicular component is characterized by a greatly suppressed energy cascade at high wavenumber and a local reverse transfer at the largest scales. The broader implications of this work are briefly addressed.

SPECTRAL INTENSITIES OF ANTIPROTONS AND THE NESTED LEAKY-BOX MODEL FOR COSMIC RAYS IN THE GALAXY

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

Cowsik, R.; Madziwa-Nussinov, T., E-mail: cowsik@physics.wustl.edu

2016-08-20

In this paper we note that the spectral intensities of antiprotons observed in Galactic cosmic rays in the energy range ∼1–300 GeV by BESS, PAMELA, and AMS instruments display nearly the same spectral shape as that generated by primary cosmic rays through their interaction with matter in the interstellar medium, without any significant modifications. More importantly, a constant residence time of ∼2.3 ± 0.7 million years in the Galactic volume, independent of the energy of cosmic rays, matches the observed intensities. A small additional component of secondary antiprotons in the energy range below 10 GeV, generated in cocoon-like regions surroundingmore » the cosmic-ray sources, seems to be present. We discuss this result in the context of observations of other secondary components such as positrons and boron, and the bounds on anisotropy of cosmic rays. In the nested leaky-box model the spectral intensities of antiprotons and positrons can be interpreted as secondary products of cosmic-ray interactions.« less

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.

Geometry Survey of the Time-of-Flight Neutron-Elastic Scattering (Antonella) Experiment

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

Oshinowo, Babatunde O.; Izraelevitch, Federico

The Antonella experiment is a measurement of the ionization efficiency of nuclear recoils in silicon at low energies [1]. It is a neutron elastic scattering experiment motivated by the search for dark matter particles. In this experiment, a proton beam hits a lithium target and neutrons are produced. The neutron shower passes through a collimator that produces a neutron beam. The beam illuminates a silicon detector. With a certain probability, a neutron interacts with a silicon nucleus of the detector producing elastic scattering. After the interaction, a fraction of the neutron energy is transferred to the silicon nucleus which acquiresmore » kinetic energy and recoils. This kinetic energy is then dissipated in the detector producing ionization and thermal energy. The ionization produced is measured with the silicon detector electronics. On the other hand, the neutron is scattered out of the beam. A neutron-detector array (made of scintillator bars) registers the neutron arrival time and the scattering angle to reconstruct the kinematics of the neutron-nucleus interaction with the time-of-flight technique [2]. In the reconstruction equations, the energy of the nuclear recoil is a function of the scattering angle with respect to the beam direction, the time-of-flight of the neutron and the geometric distances between components of the setup (neutron-production target, silicon detector, scintillator bars). This paper summarizes the survey of the different components of the experiment that made possible the off-line analysis of the collected data. Measurements were made with the API Radian Laser Tracker and I-360 Probe Wireless. The survey was completed at the University of Notre Dame, Indiana, USA in February 2015.« less

Easy methods to study the smart energetic TNT/CL-20 co-crystal.

PubMed

Li, Huarong; Shu, Yuanjie; Gao, Shijie; Chen, Ling; Ma, Qing; Ju, Xuehai

2013-11-01

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a high-energy nitramine explosive with high mechanical sensitivity. 2,4,6-trinitrotoluene (TNT) is insensitive but by no means a high performance explosive. To reveal the significant importance and smart-material functionality of the energetic-energetic co-crystals, the stability, mechanical and explosive properties TNT/CL-20 co-crystal, TNT crystal and CL-20 crystal were studied. Non-hydrogen bonded non-covalent interactions govern the structures of energetic-energetic co-crystals. However, it is very difficult to accurately calculate the non-covalent intermolecular interaction energies. In this paper, the local conformation and the intricate non-covalent interactions were effectively mapped and analyzed from the electron density (ρ) and its derivatives. The results show that the two components TNT and CL-20 are connected mainly by nitro-aromatic interactions, and nitro-nitro interactions. The steric interactions in TNT/CL-20 could not be confronted with the attractive interactions. Moreover, the scatter graph of TNT crystal reveals the reason why TNT is brittle. The detailed electrostatic potential analysis predicted that the detonation velocities (D) and impact sensitivity for the compounds both increase in the sequence of CL-20 > TNT/CL-20 co-crystal > TNT. Additionally, TNT/CL-20 co-crystal has better malleability than its pure components. This demonstrates the capacity and the feasibility of realizing explosive smart materials by co-crystallization, even if strong hydrogen bonding schemes are generally lacking in energetic materials.

Multi-Satellite Attitude Prediction program/Orbiting Solar Observatory-8 (MSAP/OSO-8) operating guide

NASA Technical Reports Server (NTRS)

Tate, V. H.; Wyckoff, D. C.; Decicco, J. M.

1976-01-01

The sun's lower corona and chromosphere and their interaction in the X-ray and ultraviolet (UV) spectral regions were investigated to better understand the transport of energy from the photosphere to the corona. The interaction between the solar electromagnetic and particle radiation and the earth's environment was studied and the background component of cosmic X-rays was discussed.

Optimization of Borehole Thermal Energy Storage System Design Using Comprehensive Coupled Simulation Models

NASA Astrophysics Data System (ADS)

Welsch, Bastian; Rühaak, Wolfram; Schulte, Daniel O.; Formhals, Julian; Bär, Kristian; Sass, Ingo

2017-04-01

Large-scale borehole thermal energy storage (BTES) is a promising technology in the development of sustainable, renewable and low-emission district heating concepts. Such systems consist of several components and assemblies like the borehole heat exchangers (BHE), other heat sources (e.g. solarthermics, combined heat and power plants, peak load boilers, heat pumps), distribution networks and heating installations. The complexity of these systems necessitates numerical simulations in the design and planning phase. Generally, the subsurface components are simulated separately from the above ground components of the district heating system. However, as fluid and heat are exchanged, the subsystems interact with each other and thereby mutually affect their performances. For a proper design of the overall system, it is therefore imperative to take into account the interdependencies of the subsystems. Based on a TCP/IP communication we have developed an interface for the coupling of a simulation package for heating installations with a finite element software for the modeling of the heat flow in the subsurface and the underground installations. This allows for a co-simulation of all system components, whereby the interaction of the different subsystems is considered. Furthermore, the concept allows for a mathematical optimization of the components and the operational parameters. Consequently, a finer adjustment of the system can be ensured and a more precise prognosis of the system's performance can be realized.

Advanced exergoenvironmental analysis of a near-zero emission power plant with chemical looping combustion.

PubMed

Petrakopoulou, Fontina; Tsatsaronis, George; Morosuk, Tatiana

2012-03-06

Carbon capture and storage (CCS) from power plants can be used to mitigate CO(2) emissions from the combustion of fossil fuels. However, CCS technologies are energy intensive, decreasing the operating efficiency of a plant and increasing its costs. Recently developed advanced exergy-based analyses can uncover the potential for improvement of complex energy conversion systems, as well as qualify and quantify plant component interactions. In this paper, an advanced exergoenvironmental analysis is used for the first time as means to evaluate an oxy-fuel power plant with CO(2) capture. The environmental impacts of each component are split into avoidable/unavoidable and endogenous/exogenous parts. In an effort to minimize the environmental impact of the plant operation, we focus on the avoidable part of the impact (which is also split into endogenous and exogenous parts) and we seek ways to decrease it. The results of the advanced exergoenvironmental analysis show that the majority of the environmental impact related to the exergy destruction of individual components is unavoidable and endogenous. Thus, the improvement potential is rather limited, and the interactions of the components are of lower importance. The environmental impact of construction of the components is found to be significantly lower than that associated with their operation; therefore, our suggestions for improvement focus on measures concerning the reduction of exergy destruction and pollutant formation.

Highlights of laser-tissue interaction mechanism

NASA Astrophysics Data System (ADS)

Gabay, Shimon

2001-10-01

The aim of this paper is to present the fundamentals of good practice when using the laser in medicine and surgery. As a 'good practice' recommendation, the laser beam wavelength and power should be determined to match the desired thermal effect. The energy losses to the surroundings of the initial absorbing volume, caused by the heat diffusion mechanism, are strongly dependent on the exposure time duration. The differences in the absorption and scattering coefficients of some tissue components are used for selectively destroying those components having the higher absorption coefficients. Selective destruction of some tissue components can be achieved even for components having the same absorption coefficient but different dimensions. The laser therapy strategy is discussed: the effective use of lasers in medicine can be achieved only if the physician has an extensive understanding of the laser-tissue interaction mechanisms; continuing education and training is a must for laser surgeons to improve their skill to get clinically optimal results.

Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes.

PubMed

Stepanian, Stepan G; Karachevtsev, Maksym V; Glamazda, Alexander Yu; Karachevtsev, Victor A; Adamowicz, L

2009-04-16

In this work, we have used Raman spectroscopy and quantum chemical methods (MP2 and DFT) to study the interactions between nucleic acid bases (NABs) and single-walled carbon nanotubes (SWCNT). We found that the appearance of the interaction between the nanotubes and the NABs is accompanied by a spectral shift of the high-frequency component of the SWCNT G band in the Raman spectrum to a lower frequency region. The value of this shift varies from 0.7 to 1.3 cm(-1) for the metallic nanotubes and from 2.1 to 3.2 cm(-1) for the semiconducting nanotubes. Calculations of the interaction energies between the NABs and a fragment of the zigzag(10,0) carbon nanotube performed at the MP2/6-31++G(d,p)[NABs atoms]|6-31G(d)[nanotube atoms] level of theory while accounting for the basis set superposition error during geometry optimization allowed us to order the NABs according to the increasing interaction energy value. The order is: guanine (-67.1 kJ mol(-1)) > adenine (-59.0 kJ mol(-1)) > cytosine (-50.3 kJ mol(-1)) approximately = thymine (-50.2 kJ mol(-1)) > uracil (-44.2 kJ mol(-1)). The MP2 equilibrium structures and the interaction energies were used as reference points in the evaluation of the ability of various functionals in the DFT method to predict those structures and energies. We showed that the M05, MPWB1K, and MPW1B95 density functionals are capable of correctly predicting the SWCNT-NAB geometries but not the interaction energies, while the M05-2X functional is capable of correctly predicting both the geometries and the interaction energies.

Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] in EMD and NEMD

NASA Astrophysics Data System (ADS)

Blanco-Díaz, Edgar G.; Vázquez-Montelongo, Erik A.; Cisneros, G. Andrés; Castrejón-González, Edgar Omar

2018-02-01

Non-covalent interactions (NCIs) play a crucial role in the behavior and properties of ionic liquids (ILs). These interactions are particularly important for non-equilibrium properties such as the change in viscosity due to shearing forces (shear viscosity). Therefore, a detailed understanding of these interactions can improve our understanding of these important classes of liquids. Here, we have employed quantum mechanical energy decomposition analysis (EDA) and NCI analysis to investigate a series of representative 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]) ion pairs extracted from classical equilibrium and non-equilibrium molecular dynamics simulations. EDA based on symmetry-adapted perturbation theory (SAPT) for the complete monomers, as well as fragment SAPT (FSAPT), for the functional fragments has been carried out. In general, the electrostatic component comprises ≈80% of the intermolecular interaction, and significant contributions from other components (induction and dispersion) are also observed, especially for interactions involving bifurcated hydrogen bonds. The FSAPT analysis suggests that caution is warranted when employing simplified assumptions for non-bonded interactions, e.g., focusing only on hydrogen bonds between functional fragments, since this view may not provide a complete picture of the complicated interactions between the ions. In non-equilibrium molecular dynamics, the total interaction energies of some fragments have a significant qualitative change as the shear rate increases. Our results indicate that the inter-fragment interactions play a fundamental role in the viscous behavior of ILs, suggesting that the exclusive use of geometric criteria to analyze inter-molecular interactions in these systems is not sufficient to investigate shear-thinning effects.

Inclusion of Structural Flexibility in Design Load Analysis for Wave Energy Converters: Preprint

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

Guo, Yi; Yu, Yi-Hsiang; van Rij, Jennifer A

2017-08-14

Hydroelastic interactions, caused by ocean wave loading on wave energy devices with deformable structures, are studied in the time domain. A midfidelity, hybrid modeling approach of rigid-body and flexible-body dynamics is developed and implemented in an open-source simulation tool for wave energy converters (WEC-Sim) to simulate the dynamic responses of wave energy converter component structural deformations under wave loading. A generalized coordinate system, including degrees of freedom associated with rigid bodies, structural modes, and constraints connecting multiple bodies, is utilized. A simplified method of calculating stress loads and sectional bending moments is implemented, with the purpose of sizing and designingmore » wave energy converters. Results calculated using the method presented are verified with those of high-fidelity fluid-structure interaction simulations, as well as low-fidelity, frequency-domain, boundary element method analysis.« less

Light element production by low energy nuclei from massive stars

NASA Technical Reports Server (NTRS)

Vangioni-Flam, E.; Casse, M.; Ramaty, R.

1997-01-01

The Orion complex is a source of gamma rays attributed to the de-excitation of fast carbon and oxygen nuclei excited through interactions with ambient hydrogen and helium. This has consequences for the production and evolution of light isotopes in the Galaxy, as massive stars appear as prolific sources of C-O rich low energy nuclei. The different stages of massive star evolution are considered in relation to the acceleration of nuclei to moderate energies. It is concluded that the low energy nuclear component originating from massive stars plays a larger role than the usual Galactic cosmic rays in shaping the evolution of Li-6, Be-9, B-10 and B-11, especially in the early Galactic evolution. The enhancement of the B-11/B-10 ratio observed in meteorites and in the interstellar medium is attributed to the interaction of low energy carbon nuclei with ambient H and to a lesser degree, to neutrino spallation.

Two-electron/24-center (2e/24c) bonding in novel diradical π-dimers.

PubMed

Gao, Feng-Wei; Zhong, Rong-Lin; Sun, Shi-Ling; Xu, Hong-Liang; Su, Zhong-Min

2016-10-26

A series of diradical π-dimers 2 with interesting pancake-shaped 2e/24c π-π bonding character were designed and investigated based on the famous phenalenyl (PLY) π-dimer with 2e/12c π-π bonding character. The position of stronger interaction between two layers of radicals was found by the Wiberg bond index (WBI) maximum component. Further, the different contributions of the interaction energy were analyzed quantitatively by energy decomposition analysis (EDA). Among these new diradical π-dimers, 2180 has the smallest layer distance and the largest interaction between two layers of radicals. The unusual PLY analogues can provide new insights into the unique features of two-electron/multicenter (2e/mc) π-π bonding.

Nuclear structure research at the Triangle Universities Nuclear Laboratory

NASA Astrophysics Data System (ADS)

Mitchell, G. E.

1992-10-01

Studies of fundamental symmetries by the TRIPLE collaboration using the unique capabilities at LAMTF have found unexpected systematics in the parity-violating amplitudes for epithermal-neutron scattering. Tests to lower the present limits on time-reversal-invariance violation in the strong interaction are being made at in experiments on the scattering of polarized fast neutrons from aligned holmium targets. Studies of few-nucleon systems have received increasing emphasis over the past year, involving a broad program for testing the low- to medium-energy internucleon interactions, from the tensor component in n-p scattering and the n-n scattering lengths, through three-nucleon systems and the alpha particle, on up to Be-8. Of particular interest are three-nucleon systems, both in elastic scattering and in three-body breakup. Beam requirements range from production of intense and highly-polarized neutron beams to tensor-polarized beams for measurements at both very low energies (25-80 keV) and at tandem energies for definitive measurements of D-state components of the triton, He-3, and He-4 obtained from transfer reactions. The program in nuclear astrophysics expanded during 1991-1992. Several facets of the nuclear many-body problem and of excitation mechanisms of the nucleus are being elucidated, including measurements and analyses to elucidate the neutron-nucleus elastic-scattering interaction over a wide range of nuclei and energies. Several projects involved developments in electronuclear physics, instrumentation, RF-transition units, and low-temperature bolometric particle detectors.

Quasiparticle Energies and Band Gaps in Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Yang, Li; Park, Cheol-Hwan; Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.

2007-11-01

We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green’s function approach within the GW approximation. Because of the quasi-one-dimensional nature of a GNR, electron-electron interaction effects due to the enhanced screened Coulomb interaction and confinement geometry greatly influence the quasiparticle band gap. Compared with previous tight-binding and density functional theory studies, our calculated quasiparticle band gaps show significant self-energy corrections for both armchair and zigzag GNRs, in the range of 0.5 3.0 eV for ribbons of width 2.4 0.4 nm. The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable.

Hilbert transform evaluation for electron-phonon self-energies

NASA Astrophysics Data System (ADS)

Bevilacqua, Giuseppe; Menichetti, Guido; Pastori Parravicini, Giuseppe

2016-01-01

The electron tunneling current through nanostructures is considered in the presence of the electron-phonon interactions. In the Keldysh nonequilibrium formalism, the lesser, greater, advanced and retarded self-energies components are expressed by means of appropriate Langreth rules. We discuss the key role played by the entailed Hilbert transforms, and provide an analytic way for their evaluation. Particular attention is given to the current-conserving lowest-order-expansion for the treament of the electron-phonon interaction; by means of an appropriate elaboration of the analytic properties and pole structure of the Green's functions and of the Fermi functions, we arrive at a surprising simple, elegant, fully analytic and easy-to-use expression of the Hilbert transforms and involved integrals in the energy domain.

Light-Nuclei Spectra from Chiral Dynamics

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

Piarulli, M.; Baroni, A.; Girlanda, L.

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. Here in this Letter, we present Green’s function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levelsmore » and level ordering of nuclei in the mass range A=4–12, accurate to ≤2% of the binding energy, in very satisfactory agreement with experimental data.« less

Light-Nuclei Spectra from Chiral Dynamics

DOE PAGES

Piarulli, M.; Baroni, A.; Girlanda, L.; ...

2018-02-01

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. Here in this Letter, we present Green’s function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levelsmore » and level ordering of nuclei in the mass range A=4–12, accurate to ≤2% of the binding energy, in very satisfactory agreement with experimental data.« less

Quantum droplet of one-dimensional bosons with a three-body attraction

NASA Astrophysics Data System (ADS)

Sekino, Yuta; Nishida, Yusuke

2018-01-01

Ultracold atoms offer valuable opportunities where interparticle interactions can be controlled at will. In particular, by extinguishing the two-body interaction, one can realize unique systems governed by the three-body interaction, which is otherwise hidden behind the two-body interaction. Here we study one-dimensional bosons with a weak three-body attraction and show that they form few-body bound states as well as a many-body droplet stabilized by the quantum mechanical effect. Their binding energies relative to that of three bosons are all universal and the ground-state energy of the dilute droplet is found to grow exponentially as EN/E3→exp(8 N2/√{3 }π ) with increasing particle number N ≫1 . The realization of our system with coupled two-component bosons in an optical lattice is also discussed.

Analysis of radiation risk from alpha particle component of solar particle events

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Townsend, L. W.; Wilson, J. W.; Golightly, M. J.; Weyland, M.

1994-01-01

The solar particle events (SPE) will contain a primary alpha particle component, representing a possible increase in the potential risk to astronauts during an SPE over the often studied proton component. We discuss the physical interactions of alpha particles important in describing the transport of these particles through spacecraft and body shielding. Models of light ion reactions are presented and their effects on energy and linear energy transfer (LET) spectra in shielding discussed. We present predictions of particle spectra, dose, and dose equivalent in organs of interest for SPE spectra typical of those occurring in recent solar cycles. The large events of solar cycle 19 are found to have substantial increase in biological risk from alpha particles, including a large increase in secondary neutron production from alpha particle breakup.

Gaseous insulators for high voltage electrical equipment

DOEpatents

Christophorou, Loucas G.; James, David R.; Pace, Marshall O.; Pai, Robert Y.

1979-01-01

Gaseous insulators comprise compounds having high attachment cross sections for electrons having energies in the 0-1.3 electron volt range. Multi-component gaseous insulators comprise compounds and mixtures having overall high electron attachment cross sections in the 0-1.3 electron volt range and moderating gases having high cross sections for inelastic interactions with electrons of energies 1-4 electron volts. Suitable electron attachment components include hexafluorobutyne, perfluorobutene-2, perfluorocyclobutane, perfluorodimethylcyclobutane, perfluorocyclohexene, perfluoromethylcyclohexane, hexafluorobutadiene, perfluoroheptene-1 and hexafluoroazomethane. Suitable moderating gases include N.sub.2, CO, CO.sub.2 and H.sub.2. The gaseous insulating mixture can also contain SF.sub.6, perfluoropropane and perfluorobenzene.

Gaseous insulators for high voltage electrical equipment

DOEpatents

Christophorou, Loucas G.; James, David R.; Pace, Marshall O.; Pai, Robert Y.

1981-01-01

Gaseous insulators comprise compounds having high attachment cross sections for electrons having energies in the 0-1.3 electron volt range. Multi-component gaseous insulators comprise compounds and mixtures having overall high electron attachment cross sections in the 0-1.3 electron volt range and moderating gases having high cross sections for inelastic interactions with electrons of energies 1-4 electron volts. Suitable electron attachment components include hexafluorobutyne, perfluorobutene-2, perfluorocyclobutane, perfluorodimethylcyclobutane, perfluorocyclohexene, perfluoromethylcyclohexane, hexafluorobutadiene, perfluoroheptene-1 and hexafluoroazomethane. Suitable moderating gases include N.sub.2, CO, CO.sub.2 and H.sub.2. The gaseous insulating mixture can also contain SF.sub.6, perfluoropropane and perfluorobenzene.

Generalized essential energy space random walks to more effectively accelerate solute sampling in aqueous environment

NASA Astrophysics Data System (ADS)

Lv, Chao; Zheng, Lianqing; Yang, Wei

2012-01-01

Molecular dynamics sampling can be enhanced via the promoting of potential energy fluctuations, for instance, based on a Hamiltonian modified with the addition of a potential-energy-dependent biasing term. To overcome the diffusion sampling issue, which reveals the fact that enlargement of event-irrelevant energy fluctuations may abolish sampling efficiency, the essential energy space random walk (EESRW) approach was proposed earlier. To more effectively accelerate the sampling of solute conformations in aqueous environment, in the current work, we generalized the EESRW method to a two-dimension-EESRW (2D-EESRW) strategy. Specifically, the essential internal energy component of a focused region and the essential interaction energy component between the focused region and the environmental region are employed to define the two-dimensional essential energy space. This proposal is motivated by the general observation that in different conformational events, the two essential energy components have distinctive interplays. Model studies on the alanine dipeptide and the aspartate-arginine peptide demonstrate sampling improvement over the original one-dimension-EESRW strategy; with the same biasing level, the present generalization allows more effective acceleration of the sampling of conformational transitions in aqueous solution. The 2D-EESRW generalization is readily extended to higher dimension schemes and employed in more advanced enhanced-sampling schemes, such as the recent orthogonal space random walk method.

Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field

PubMed Central

Yang, Pei-Kun

2013-01-01

To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD) simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes. PMID:23852018

Iron monocyanide (FeCN): Spin-orbit and vibronic interactions in low-lying electronic states

NASA Astrophysics Data System (ADS)

Jerosimić, Stanka V.; Milovanović, Milan Z.

2018-04-01

The spin-orbit eigenvalues of low-energy quartet and sextet spatially degenerate electronic states of FeCN are reported, together with the combined effect of vibronic and spin-orbit interaction in the lowest-lying 14Δ and 16Δ states of FeCN, by using perturbational and variational method. Spin-orbit constants (ASO) have been calculated in the basis of: (a) two components of each degenerate state, (b) four components of 14Δ and 14Π (16Δ and 16Π) states, and (c) ten components of 16Δ, 16Π, 16Σ+, 14Δ, 14Π, and 14Σ+ states. The present calculations predict the values of ASO= -77 cm-1 for 16Δ and ASO= -108 cm-1 for 14Δ state in the lowest-energy spin-orbit manifolds of each state. The major perturbing state for the 14Δ state is the 14Π state (16Π for the sextet 16Δ). As expected, based on extremely small splitting and shallowness of the bending potential energy curves for the lowest-lying 4,6Δ states, the present study indicate that the vibronic coupling does not create significant splitting of the bending levels, but the influence of anharmonicity in the bending mode is more pronounced. However, the spin-orbit fine structure dominantly influences the spectra of this species.

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

Generalized entropy formalism and a new holographic dark energy model

NASA Astrophysics Data System (ADS)

Sayahian Jahromi, A.; Moosavi, S. A.; Moradpour, H.; Morais Graça, J. P.; Lobo, I. P.; Salako, I. G.; Jawad, A.

2018-05-01

Recently, the Rényi and Tsallis generalized entropies have extensively been used in order to study various cosmological and gravitational setups. Here, using a special type of generalized entropy, a generalization of both the Rényi and Tsallis entropy, together with holographic principle, we build a new model for holographic dark energy. Thereinafter, considering a flat FRW universe, filled by a pressureless component and the new obtained dark energy model, the evolution of cosmos has been investigated showing satisfactory results and behavior. In our model, the Hubble horizon plays the role of IR cutoff, and there is no mutual interaction between the cosmos components. Our results indicate that the generalized entropy formalism may open a new window to become more familiar with the nature of spacetime and its properties.

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

PubMed

Sánchez-Lozano, Marta; Otero, Nicolás; Hermida-Ramón, Jose M; Estévez, Carlos M; Mandado, Marcos

2011-03-17

The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.

Energy variational analysis of ions in water and channels: Field theory for primitive models of complex ionic fluids

PubMed Central

Eisenberg, Bob; Hyon, YunKyong; Liu, Chun

2010-01-01

Ionic solutions are mixtures of interacting anions and cations. They hardly resemble dilute gases of uncharged noninteracting point particles described in elementary textbooks. Biological and electrochemical solutions have many components that interact strongly as they flow in concentrated environments near electrodes, ion channels, or active sites of enzymes. Interactions in concentrated environments help determine the characteristic properties of electrodes, enzymes, and ion channels. Flows are driven by a combination of electrical and chemical potentials that depend on the charges, concentrations, and sizes of all ions, not just the same type of ion. We use a variational method EnVarA (energy variational analysis) that combines Hamilton’s least action and Rayleigh’s dissipation principles to create a variational field theory that includes flow, friction, and complex structure with physical boundary conditions. EnVarA optimizes both the action integral functional of classical mechanics and the dissipation functional. These functionals can include entropy and dissipation as well as potential energy. The stationary point of the action is determined with respect to the trajectory of particles. The stationary point of the dissipation is determined with respect to rate functions (such as velocity). Both variations are written in one Eulerian (laboratory) framework. In variational analysis, an “extra layer” of mathematics is used to derive partial differential equations. Energies and dissipations of different components are combined in EnVarA and Euler–Lagrange equations are then derived. These partial differential equations are the unique consequence of the contributions of individual components. The form and parameters of the partial differential equations are determined by algebra without additional physical content or assumptions. The partial differential equations of mixtures automatically combine physical properties of individual (unmixed) components. If a new component is added to the energy or dissipation, the Euler–Lagrange equations change form and interaction terms appear without additional adjustable parameters. EnVarA has previously been used to compute properties of liquid crystals, polymer fluids, and electrorheological fluids containing solid balls and charged oil droplets that fission and fuse. Here we apply EnVarA to the primitive model of electrolytes in which ions are spheres in a frictional dielectric. The resulting Euler–Lagrange equations include electrostatics and diffusion and friction. They are a time dependent generalization of the Poisson–Nernst–Planck equations of semiconductors, electrochemistry, and molecular biophysics. They include the finite diameter of ions. The EnVarA treatment is applied to ions next to a charged wall, where layering is observed. Applied to an ion channel, EnVarA calculates a quick transient pile-up of electric charge, transient and steady flow through the channel, stationary “binding” in the channel, and the eventual accumulation of salts in “unstirred layers” near channels. EnVarA treats electrolytes in a unified way as complex rather than simple fluids. Ad hoc descriptions of interactions and flow have been used in many areas of science to deal with the nonideal properties of electrolytes. It seems likely that the variational treatment can simplify, unify, and perhaps derive and improve those descriptions. PMID:20849161

From Radio with Love: An Overview of the Role of Radio Observations in Understanding High-Energy Emission from Active Galaxies

NASA Technical Reports Server (NTRS)

Ojha, Roopesh

2012-01-01

The gamma-ray satellite Fermi and the ground based TeV facilities MAGIC, VERITAS and HESS have ushered in a new era in the observation of high-energy emission from active galaxies. The energy budgets of these objects have a major contribution from gamma-rays and it is simply not possible to understand their physics without high-energy observations. Though the exact mechanisms for high-energy production in galaxies remains an open question, gamma-rays typically result from interactions between high-energy particles. Via different interactions these same particles can produce radio emission. Thus the non-thermal nature of gamma-ray emission practically guarantees that high-energy emitters are also radio loud. Aside from their obvious role as a component of multiwavelength analysis, radio observations provide two crucial elements essential to understanding the source structure and physical processes of high-energy emitters: very high timing resolution and very high spatial resolution. A brief overview of the unique role played by radio observations in unraveling the mysteries of the high energy Universe as presented here.

Ghost Dark Energy with Sign-changeable Interaction Term

NASA Astrophysics Data System (ADS)

Zadeh, M. Abdollahi; Sheykhi, A.; Moradpour, H.

2017-11-01

Regarding the Veneziano ghost of QCD and its generalized form, we consider a Friedmann-Robertson-Walker (FRW) universe filled by a pressureless matter and a dark energy component interacting with each other through a mutual sign-changeable interaction of positive coupling constant. Our study shows that, at the late time, for the deceleration parameter we have q → -1, while the equation of state parameter of the interacting ghost dark energy (GDE) does not cross the phantom line, namely ω D ≥ -1. We also extend our study to the generalized ghost dark energy (GGDE) model and show that, at late time, the equation of state parameter of the interacting GGDE also respects the phantom line in both flat and non-flat universes. Moreover, we find out that, unlike the non-flat universe, we have q → -1 at late time for flat FRW universe. In order to make the behavior of the underlying models more clear, the deceleration parameter q as well as the equation of state parameter w D for flat and closed universes have been plotted against the redshift parameter, z. All of the studied cases admit a transition in the expansion history of universe from a deceleration phase to an accelerated one around z ≈ 0.6.

Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case

NASA Astrophysics Data System (ADS)

Ucisik, Melek N.; Dashti, Danial S.; Faver, John C.; Merz, Kenneth M.

2011-08-01

An energy expansion (binding energy decomposition into n-body interaction terms for n ≥ 2) to express the receptor-ligand binding energy for the fragmented HIV II protease-Indinavir system is described to address the role of cooperativity in ligand binding. The outcome of this energy expansion is compared to the total receptor-ligand binding energy at the Hartree-Fock, density functional theory, and semiempirical levels of theory. We find that the sum of the pairwise interaction energies approximates the total binding energy to ˜82% for HF and to >95% for both the M06-L density functional and PM6-DH2 semiempirical method. The contribution of the three-body interactions amounts to 18.7%, 3.8%, and 1.4% for HF, M06-L, and PM6-DH2, respectively. We find that the expansion can be safely truncated after n = 3. That is, the contribution of the interactions involving more than three parties to the total binding energy of Indinavir to the HIV II protease receptor is negligible. Overall, we find that the two-body terms represent a good approximation to the total binding energy of the system, which points to pairwise additivity in the present case. This basic principle of pairwise additivity is utilized in fragment-based drug design approaches and our results support its continued use. The present results can also aid in the validation of non-bonded terms contained within common force fields and in the correction of systematic errors in physics-based score functions.

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.

PubMed

Pitonák, Michal; Neogrády, Pavel; Cerný, Jirí; Grimme, Stefan; Hobza, Pavel

2009-01-12

Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third-order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS-MP2, SCSN-MP2 and SCS(MI)-MP2. In particular, a very balanced treatment of hydrogen-bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab-initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non-covalently bound systems.

The Institute for Sustained Performance, Energy, and Resilience, University of North Carolina, Final Technical Report

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

Fowler, Robert

This is the final report for the UNC component of the SciDAD Institute for Sustained Performance, Energy, and Resilience. In this report, we describe activities on the SUPER project at RENCI at the University of North Carolina at Chapel Hill. While we focus particularly on UNC, we touch on project-wide activities as well as, on interactions with, and impacts on, other projects.

Higher order Stark effect and transition probabilities on hyperfine structure components of hydrogen like atoms

NASA Astrophysics Data System (ADS)

Pal'Chikov, V. G.

2000-08-01

A quantum-electrodynamical (QED) perturbation theory is developed for hydrogen and hydrogen-like atomic systems with interaction between bound electrons and radiative field being treated as the perturbation. The dependence of the perturbed energy of levels on hyperfine structure (hfs) effects and on the higher-order Stark effect is investigated. Numerical results have been obtained for the transition probability between the hfs components of hydrogen-like bismuth.

Application of nonlinear deterministic decomposition to the prediction and energy dissipation of long-crested irregular ocean surface waves

NASA Astrophysics Data System (ADS)

Meza Conde, Eustorgio

The Hybrid Wave Model (HWM) is a deterministic nonlinear wave model developed for the computation of wave properties in the vicinity of ocean wave measurements. The HWM employs both Mode-Coupling and Phase Modulation Methods to model the wave-wave interactions in an ocean wave field. Different from other nonlinear wave models, the HWM decouples the nonlinear wave interactions from ocean wave field measurements and decomposes the wave field into a set of free-wave components. In this dissertation the HWM is applied to the prediction of wave elevation from pressure measurements and to the quantification of energy during breaking of long-crested irregular surface waves. 1.A transient wave train was formed in a two-dimensional wave flume by sequentially generating a series of waves from high to low frequencies that superposed at a downstream location. The predicted wave elevation using the HWM based on the pressure measurement of a very steep transient wave train is in excellent agreement with the corresponding elevation measurement, while that using Linear Wave Theory (LWT) has relatively large discrepancies. Furthermore, the predicted elevation using the HWM is not sensitive to the choice of the cutoff frequency, while that using LWT is very sensitive. 2.Several transient wave trains containing an isolated plunging or spilling breaker at a prescribed location were generated in a two-dimensional wave flume using the same superposition technique. Surface elevation measurements of each transient wave train were made at locations before and after breaking. Applying the HWM nonlinear deterministic decomposition to the measured elevation, the free-wave components comprising the transient wave train were derived. By comparing the free-wave spectra before and after breaking it is found that energy loss was almost exclusively from wave components at frequencies higher than the spectral peak frequency. Even though the wave components near the peak frequency are the largest, they do not significantly gain or lose energy after breaking. It was also observed that wave components of frequencies significantly below or near the peak frequency gain a small portion of energy lost by the high-frequency waves. These findings may have important implications to the ocean wave energy budget.

Induction Consolidation of Thermoplastic Composites Using Smart Susceptors

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

Matsen, Marc R

2012-06-14

This project has focused on the area of energy efficient consolidation and molding of fiber reinforced thermoplastic composite components as an energy efficient alternative to the conventional processing methods such as autoclave processing. The expanding application of composite materials in wind energy, automotive, and aerospace provides an attractive energy efficiency target for process development. The intent is to have this efficient processing along with the recyclable thermoplastic materials ready for large scale application before these high production volume levels are reached. Therefore, the process can be implemented in a timely manner to realize the maximum economic, energy, and environmental efficiencies.more » Under this project an increased understanding of the use of induction heating with smart susceptors applied to consolidation of thermoplastic has been achieved. This was done by the establishment of processing equipment and tooling and the subsequent demonstration of this fabrication technology by consolidating/molding of entry level components for each of the participating industrial segments, wind energy, aerospace, and automotive. This understanding adds to the nation's capability to affordably manufacture high quality lightweight high performance components from advanced recyclable composite materials in a lean and energy efficient manner. The use of induction heating with smart susceptors is a precisely controlled low energy method for the consolidation and molding of thermoplastic composites. The smart susceptor provides intrinsic thermal control based on the interaction with the magnetic field from the induction coil thereby producing highly repeatable processing. The low energy usage is enabled by the fact that only the smart susceptor surface of the tool is heated, not the entire tool. Therefore much less mass is heated resulting in significantly less required energy to consolidate/mold the desired composite components. This energy efficiency results in potential energy savings of {approx}75% as compared to autoclave processing in aerospace, {approx}63% as compared to compression molding in automotive, and {approx}42% energy savings as compared to convectively heated tools in wind energy. The ability to make parts in a rapid and controlled manner provides significant economic advantages for each of the industrial segments. These attributes were demonstrated during the processing of the demonstration components on this project.« less

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

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

Pastorczak, Ewa; Prlj, Antonio; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch

2015-12-14

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341–363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already delivermore » a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π − π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions.« less

Molecular microenvironments: Solvent interactions with nucleic acid bases and ions

NASA Technical Reports Server (NTRS)

Macelroy, R. D.; Pohorille, A.

1986-01-01

The possibility of reconstructing plausible sequences of events in prebiotic molecular evolution is limited by the lack of fossil remains. However, with hindsight, one goal of molecular evolution was obvious: the development of molecular systems that became constituents of living systems. By understanding the interactions among molecules that are likely to have been present in the prebiotic environment, and that could have served as components in protobiotic molecular systems, plausible evolutionary sequences can be suggested. When stable aggregations of molecules form, a net decrease in free energy is observed in the system. Such changes occur when solvent molecules interact among themselves, as well as when they interact with organic species. A significant decrease in free energy, in systems of solvent and organic molecules, is due to entropy changes in the solvent. Entropy-driven interactioins played a major role in the organization of prebiotic systems, and understanding the energetics of them is essential to understanding molecular evolution.

Landscape-Scale water balance of cotton fields

USDA-ARS?s Scientific Manuscript database

Information on the temporal and spatial distribution of the components of the water balance of a production field is necessary to manage agronomic inputs. Furthermore, factors that determine crop yield require knowledge of the energy, water, nutrient and carbon balance and their interaction. The in...

UNDERSTANDING PLANT-SOIL RELATIONSHIPS USING CONTROLLED ENVIRONMENT FACILITIES

EPA Science Inventory

Although soil is a component of terrestrial ecosystems, it is comprised of a complex web of interacting organisms, and therefore, can be considered itself as an ecosystem. Soil microflora and fauna derive energy from plants and plant residues and serve important functions in mai...

SU(N ) fermions in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Laird, E. K.; Shi, Z.-Y.; Parish, M. M.; Levinsen, J.

2017-09-01

We conduct a theoretical study of SU (N ) fermions confined by a one-dimensional harmonic potential. First, we introduce a numerical approach for solving the trapped interacting few-body problem, by which one may obtain accurate energy spectra across the full range of interaction strengths. In the strong-coupling limit, we map the SU (N ) Hamiltonian to a spin-chain model. We then show that an existing, extremely accurate ansatz—derived for a Heisenberg SU(2) spin chain—is extendable to these N -component systems. Lastly, we consider balanced SU (N ) Fermi gases that have an equal number of particles in each spin state for N =2 ,3 ,4 . In the weak- and strong-coupling regimes, we find that the ground-state energies rapidly converge to their expected values in the thermodynamic limit with increasing atom number. This suggests that the many-body energetics of N -component fermions may be accurately inferred from the corresponding few-body systems of N distinguishable particles.

Light ion components of the galactic cosmic rays: Nuclear interactions and transport theory

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Townsend, L. W.; Wilson, J. W.; Shinn, J. L.; Badhwar, G. D.; Dubey, R. R.

1996-01-01

Light nuclei are present in the primary galactic cosmic rays (GCR) and are produced in thick targets due to projectile or target fragmentation from both nucleon and heavy induced reactions. In the primary GCR, He-4 is the most abundant nucleus after H-1. However, there are also a substantial fluxes of H-2 and He-3. In this paper we describe theoretical models based on quantum multiple scattering theory for the description of light ion nuclear interactions. The energy dependence of the light ion fragmentation cross section is considered with comparisons of inclusive yields and secondary momentum distributions to experiments described. We also analyze the importance of a fast component of lights ions from proton and neutron induced target fragementation. These theoretical models have been incorporated into the cosmic ray transport code HZETRN and will be used to analyze the role of shielding materials in modulating the production and the energy spectrum of light ions.

World Energy Projection System Plus Model Documentation: Commercial Module

EIA Publications

2016-01-01

The Commercial Model of the World Energy Projection System Plus (WEPS ) is an energy demand modeling system of the world commercial end?use sector at a regional level. This report describes the version of the Commercial Model that was used to produce the commercial sector projections published in the International Energy Outlook 2016 (IEO2016). The Commercial Model is one of 13 components of the WEPS system. The WEPS is a modular system, consisting of a number of separate energy models that are communicate and work with each other through an integrated system model. The model components are each developed independently, but are designed with well?defined protocols for system communication and interactivity. The WEPS modeling system uses a shared database (the “restart” file) that allows all the models to communicate with each other when they are run in sequence over a number of iterations. The overall WEPS system uses an iterative solution technique that forces convergence of consumption and supply pressures to solve for an equilibrium price.

Energy transfer in turbulence under rotation

NASA Astrophysics Data System (ADS)

Buzzicotti, Michele; Aluie, Hussein; Biferale, Luca; Linkmann, Moritz

2018-03-01

It is known that rapidly rotating turbulent flows are characterized by the emergence of simultaneous upscale and downscale energy transfer. Indeed, both numerics and experiments show the formation of large-scale anisotropic vortices together with the development of small-scale dissipative structures. However the organization of interactions leading to this complex dynamics remains unclear. Two different mechanisms are known to be able to transfer energy upscale in a turbulent flow. The first is characterized by two-dimensional interactions among triads lying on the two-dimensional, three-component (2D3C)/slow manifold, namely on the Fourier plane perpendicular to the rotation axis. The second mechanism is three-dimensional and consists of interactions between triads with the same sign of helicity (homochiral). Here, we present a detailed numerical study of rotating flows using a suite of high-Reynolds-number direct numerical simulations (DNS) within different parameter regimes to analyze both upscale and downscale cascade ranges. We find that the upscale cascade at wave numbers close to the forcing scale is generated by increasingly dominant homochiral interactions which couple the three-dimensional bulk and the 2D3C plane. This coupling produces an accumulation of energy in the 2D3C plane, which then transfers energy to smaller wave numbers thanks to the two-dimensional mechanism. In the forward cascade range, we find that the energy transfer is dominated by heterochiral triads and is dominated primarily by interaction within the fast manifold where kz≠0 . We further analyze the energy transfer in different regions in the real-space domain. In particular, we distinguish high-strain from high-vorticity regions and we uncover that while the mean transfer is produced inside regions of strain, the rare but extreme events of energy transfer occur primarily inside the large-scale column vortices.

Ionic and Covalent Stabilization of Intermediates and Transition States in Catalysis by Solid Acids

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

Deshlahra, Prashant; Carr, Robert T.; Iglesia, Enrique

Reactivity descriptors describe catalyst properties that determine the stability of kinetically relevant transition states and adsorbed intermediates. Theoretical descriptors, such as deprotonation energies (DPE), rigorously account for Brønsted acid strength for catalytic solids with known structure. Here, mechanistic interpretations of methanol dehydration turnover rates are used to assess how charge reorganization (covalency) and electrostatic interactions determine DPE and how such interactions are recovered when intermediates and transition states interact with the conjugate anion in W and Mo polyoxometalate (POM) clusters and gaseous mineral acids. Turnover rates are lower and kinetically relevant species are less stable on Mo than W POMmore » clusters with similar acid strength, and such species are more stable on mineral acids than that predicted from W-POM DPE–reactivity trends, indicating that DPE and acid strength are essential but incomplete reactivity descriptors. Born–Haber thermochemical cycles indicate that these differences reflect more effective charge reorganization upon deprotonation of Mo than W POM clusters and the much weaker reorganization in mineral acids. Such covalency is disrupted upon deprotonation but cannot be recovered fully upon formation of ion pairs at transition states. Predictive descriptors of reactivity for general classes of acids thus require separate assessments of the covalent and ionic DPE components. Here, we describe methods to estimate electrostatic interactions, which, taken together with energies derived from density functional theory, give the covalent and ionic energy components of protons, intermediates, and transition states. In doing so, we provide a framework to predict the reactive properties of protons for chemical reactions mediated by ion-pair transition states.« less

Feedback Controlled Colloidal Assembly at Fluid Interfaces

NASA Astrophysics Data System (ADS)

Bevan, Michael

The autonomous and reversible assembly of colloidal nano- and micro- scale components into ordered configurations is often suggested as a scalable process capable of manufacturing meta-materials with exotic electromagnetic properties. As a result, there is strong interest in understanding how thermal motion, particle interactions, patterned surfaces, and external fields can be optimally coupled to robustly control the assembly of colloidal components into hierarchically structured functional meta-materials. We approach this problem by directly relating equilibrium and dynamic colloidal microstructures to kT-scale energy landscapes mediated by colloidal forces, physically and chemically patterned surfaces, multiphase fluid interfaces, and electromagnetic fields. 3D colloidal trajectories are measured in real-space and real-time with nanometer resolution using an integrated suite of evanescent wave, video, and confocal microscopy methods. Equilibrium structures are connected to energy landscapes via statistical mechanical models. The dynamic evolution of initially disordered colloidal fluid configurations into colloidal crystals in the presence of tunable interactions (electromagnetic field mediated interactions, particle-interface interactions) is modeled using a novel approach based on fitting the Fokker-Planck equation to experimental microscopy and computer simulated assembly trajectories. This approach is based on the use of reaction coordinates that capture important microstructural features of crystallization processes and quantify both statistical mechanical (free energy) and fluid mechanical (hydrodynamic) contributions. Ultimately, we demonstrate real-time control of assembly, disassembly, and repair of colloidal crystals using both open loop and closed loop control to produce perfectly ordered colloidal microstructures. This approach is demonstrated for close packed colloidal crystals of spherical particles at fluid-solid interfaces and is being extended to anisotropic particles and multiphase fluid interfaces.

Electromagnetic radiation from beam-plasma instabilities

NASA Technical Reports Server (NTRS)

Pritchett, P. L.; Dawson, J. M.

1983-01-01

A computer simulation is developed for the generation of electromagnetic radiation in an electron beam-plasma interaction. The plasma is treated as a two-dimensional finite system, and effects of a continuous nonrelativistic beam input are accounted for. Three momentum and three field components are included in the simulation, and an external magnetic field is excluded. EM radiation generation is possible through interaction among Langmuir oscillations, ion-acoustic waves, and the electromagnetic wave, producing radiation perpendicular to the beam. The radiation is located near the plasma frequency, and polarized with the E component parallel to the beam. The scattering of Langmuir waves caused by ion-acoustic fluctuations generates the radiation. Comparison with laboratory data for the three-wave interactions shows good agreement in terms of the radiation levels produced, which are small relative to the plasma thermal energy.

Metal-phthalocyanine ordered layers on Au(110): Metal-dependent adsorption energy

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

Massimi, Lorenzo, E-mail: lorenzo.massimi@uniroma1.it; Angelucci, Marco; Gargiani, Pierluigi

2014-06-28

Iron-phthalocyanine and cobalt-phthalocyanine chains, assembled along the Au(110)-(1×2) reconstructed channels, present a strong interaction with the Au metallic states, via the central metal ion. X-ray photoemission spectroscopy from the metal-2p core-levels and valence band high-resolution ultraviolet photoelectron spectroscopy bring to light signatures of the interaction of the metal-phthalocyanine single-layer with gold. The charge transfer from Au to the molecule causes the emerging of a metal-2p core level component at lower binding energy with respect to that measured in the molecular thin films, while the core-levels associated to the organic macrocycle (C and N 1s) are less influenced by the adsorption,more » and the macrocycles stabilize the interaction, inducing a strong interface dipole. Temperature Programmed Desorption experiments and photoemission as a function of temperature allow to estimate the adsorption energy for the thin-films, mainly due to the molecule-molecule van der Waals interaction, while the FePc and CoPc single-layers remain adsorbed on the Au surface up to at least 820 K.« less

Naval Reactors Prime Contractor Team (NRPCT) Experiences and Considerations With Irradiation Test Performance in an International Environment

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

MH Lane

2006-02-15

This letter forwards a compilation of knowledge gained regarding international interactions and issues associated with Project Prometheus. The following topics are discussed herein: (1) Assessment of international fast reactor capability and availability; (2) Japanese fast reactor (JOYO) contracting strategy; (3) NRPCT/Program Office international contract follow; (4) Completion of the Japan Atomic Energy Agency (JAEA)/Pacific Northwest National Laboratory (PNNL) contract for manufacture of reactor test components; (5) US/Japanese Departmental interactions and required Treaties and Agreements; and (6) Non-technical details--interactions and considerations.

Low-energy Electrons in Gamma-Ray Burst Afterglow Models

NASA Astrophysics Data System (ADS)

Jóhannesson, Guđlaugur; Björnsson, Gunnlaugur

2018-05-01

Observations of gamma-ray burst (GRB) afterglows have long provided the most detailed information about the origin of this spectacular phenomenon. The model that is most commonly used to extract physical properties of the event from the observations is the relativistic fireball model, where ejected material moving at relativistic speeds creates a shock wave when it interacts with the surrounding medium. Electrons are accelerated in the shock wave, generating the observed synchrotron emission through interactions with the magnetic field in the downstream medium. It is usually assumed that the accelerated electrons follow a simple power-law distribution in energy between specific energy boundaries, and that no electron exists outside these boundaries. This Letter explores the consequences of adding a low-energy power-law segment to the electron distribution with energy that contributes insignificantly to the total energy budget of the distribution. The low-energy electrons have a significant impact on the radio emission, providing synchrotron absorption and emission at these long wavelengths. Shorter wavelengths are affected through the normalization of the distribution. The new model is used to analyze the light curves of GRB 990510, and the resulting parameters are compared to a model without the extra electrons. The quality of the fit and the best-fit parameters are significantly affected by the additional model component. The new component is in one case found to strongly affect the X-ray light curves, showing how changes to the model at radio frequencies can affect light curves at other frequencies through changes in best-fit model parameters.

Surface properties of calcium and magnesium oxide nanopowders grafted with unsaturated carboxylic acids studied with inverse gas chromatography.

PubMed

Maciejewska, Magdalena; Krzywania-Kaliszewska, Alicja; Zaborski, Marian

2012-09-28

Inverse gas chromatography (IGC) was applied at infinite dilution to evaluate the surface properties of calcium and magnesium oxide nanoparticles and the effect of surface grafted unsaturated carboxylic acid on the nanopowder donor-acceptor characteristics. The dispersive components (γ(s)(D)) of the free energy of the nanopowders were determined by Gray's method, whereas their tendency to undergo specific interactions was estimated based on the electron donor-acceptor approach presented by Papirer. The calcium and magnesium oxide nanoparticles exhibited high surface energies (79 mJ/m² and 74 mJ/m², respectively). Modification of nanopowders with unsaturated carboxylic acids decreased their specific adsorption energy. The lowest value of γ(s)(D) was determined for nanopowders grafted with undecylenic acid, approximately 55 mJ/m². The specific interactions were characterised by the molar free energy (ΔG(A)(SP)) and molar enthalpy (ΔH(A)(SP)) of adsorption as well as the donor and acceptor interaction parameters (K(A), K(D)). Copyright © 2012 Elsevier B.V. All rights reserved.

Integration of Decentralized Thermal Storages Within District Heating (DH) Networks

NASA Astrophysics Data System (ADS)

Schuchardt, Georg K.

2016-12-01

Thermal Storages and Thermal Accumulators are an important component within District Heating (DH) systems, adding flexibility and offering additional business opportunities for these systems. Furthermore, these components have a major impact on the energy and exergy efficiency as well as the heat losses of the heat distribution system. Especially the integration of Thermal Storages within ill-conditioned parts of the overall DH system enhances the efficiency of the heat distribution. Regarding an illustrative and simplified example for a DH system, the interactions of different heat storage concepts (centralized and decentralized) and the heat losses, energy and exergy efficiencies will be examined by considering the thermal state of the heat distribution network.

Layered water Cherenkov detector for the study of ultra high energy cosmic rays

NASA Astrophysics Data System (ADS)

Letessier-Selvon, Antoine; Billoir, Pierre; Blanco, Miguel; Mariş, Ioana C.; Settimo, Mariangela

2014-12-01

We present a new design for the water Cherenkov detectors that are in use in various cosmic ray observatories. This novel design can provide a significant improvement in the independent measurement of the muonic and electromagnetic component of extensive air showers. From such multi-component data an event by event classification of the primary cosmic ray mass becomes possible. According to popular hadronic interaction models, such as EPOS-LHC or QGSJetII-04, the discriminating power between iron and hydrogen primaries reaches Fisher values of 2 or above for energies in excess of 1019 eV with a detector array layout similar to that of the Pierre Auger Observatory.

Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory

NASA Astrophysics Data System (ADS)

Cao, Xiaofang; Liu, Shaoqian; Rong, Chunying; Lu, Tian; Liu, Shubin

2017-11-01

The nature and origin of the generalized anomeric effect is investigated with energy components and information-theoretic quantities from density functional reactivity theory. Forty-five systems with the general formula of R1-X-CH2-Y-R2 were examined, where R1 and R2 are functional groups and X and Y as electronegative heteroatoms. Our results show that in most cases the effect is valid, and the dominant contribution for the validity of the effect is from the electrostatic interaction. Other contributions such as steric and hyperconjugation play minor but indispensable roles. Its relationship with the conventional anomeric effect is compared and discussed.

Hierarchical organization of eglin c native state dynamics is shaped by competing direct and water-mediated interactions.

PubMed

Materese, Christopher Kroboth; Goldmon, Christa Charisse; Papoian, Garegin A

2008-08-05

The native state dynamics of the small globular serine protease inhibitor eglin c has been studied in a long 336 ns computer simulation in explicit solvent. We have elucidated the energy landscape explored during the course of the simulation by using Principal Component Analysis. We observe several basins in the energy landscape in which the system lingers for extended periods. Through an iterative process we have generated a tree-like hierarchy of states describing the observed dynamics. We observe a range of divergent contact types including salt bridges, hydrogen bonds, hydrophilic interactions, and hydrophobic interactions, pointing to the frustration between competing interactions. Additionally, we find evidence of competing water-mediated interactions. Divergence in water-mediated interactions may be found to supplement existing direct contacts, but they are also found to be independent of such changes. Water-mediated contacts facilitate interactions between residues of like charge as observed in the simulation. Our results provide insight into the complexity of the dynamic native state of a globular protein and directly probe the residual frustration in the native state.

STATISTICAL STUDY of HARD X-RAY SPECTRAL CHARACTERISTICS OF SOLAR FLARES

NASA Astrophysics Data System (ADS)

Alaoui, M.; Krucker, S.; Saint-Hilaire, P.; Lin, R. P.

2009-12-01

We investigate the spectral characteristics of 75 solar flares at the hard X-ray peak time observed by RHESSI (Ramaty High Energy Solar Spectroscopic Imager) in the energy range 12-150keV. At energies above 40keV, the Hard X-ray emission is mostly produced by bremsstrahlung of suprathermal electrons as they interact with the ambient plasma in the chromosphere. The observed photon spectra therefore provide diagnostics of electron acceleration processes in Solar flares. We will present statistical results of spectral fitting using two models: a broken power law plus a thermal component which is a direct fit of the photon spectrum and a thick target model plus a thermal component which is a fit of the photon spectra with assumptions on the electrons emitting bremsstrahlung in the thick target approximation.

Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.

PubMed

Wang, Bo; Li, Liwei; Hurley, Thomas D; Meroueh, Samy O

2013-10-28

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal·mol(-1) highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10), but larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the nonpolar and entropy components, rather than a better representation of the electrostatics. The SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal-mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo, and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by prescoring protein-ligand complexes with a machine learning-based approach (SVMSP) resulted in a significant improvement in the MM-PBSA results (ε = 1) from ρ = 0.40 to ρ = 0.81. Finally, the nonpolar components of MM-GBSA and MM-PBSA, but not the electrostatic components, showed strong correlation to the ITC free energy; the computed entropies did not correlate with the ITC entropy.

Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

PubMed Central

Wang, Bo; Li, Liwei; Hurley, Thomas D.; Meroueh, Samy O.

2014-01-01

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal•mol−1 highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10). But larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the non-polar and entropy components, rather than a better representation of the electrostatics. SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by pre-scoring protein-ligand complexes with a machine learning-based approach (SVMSP) resulted in a significant improvement in the MM-PBSA results (ε = 1) from ρ = 0.40 to ρ = 0.81. Finally, the non-polar components of MM-GBSA and MM-PBSA, but not the electrostatic components, showed strong correlation to the ITC free energy; the computed entropies did not correlate with the ITC entropy. PMID:24032517

Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

NASA Astrophysics Data System (ADS)

Jing, Zhifeng; Qi, Rui; Liu, Chengwen; Ren, Pengyu

2017-10-01

The interactions between metal ions and proteins are ubiquitous in biology. The selective binding of metal ions has a variety of regulatory functions. Therefore, there is a need to understand the mechanism of protein-ion binding. The interactions involving metal ions are complicated in nature, where short-range charge-penetration, charge transfer, polarization, and many-body effects all contribute significantly, and a quantitative description of all these interactions is lacking. In addition, it is unclear how well current polarizable force fields can capture these energy terms and whether these polarization models are good enough to describe the many-body effects. In this work, two energy decomposition methods, absolutely localized molecular orbitals and symmetry-adapted perturbation theory, were utilized to study the interactions between Mg2+/Ca2+ and model compounds for amino acids. Comparison of individual interaction components revealed that while there are significant charge-penetration and charge-transfer effects in Ca complexes, these effects can be captured by the van der Waals (vdW) term in the AMOEBA force field. The electrostatic interaction in Mg complexes is well described by AMOEBA since the charge penetration is small, but the distance-dependent polarization energy is problematic. Many-body effects were shown to be important for protein-ion binding. In the absence of many-body effects, highly charged binding pockets will be over-stabilized, and the pockets will always favor Mg and thus lose selectivity. Therefore, many-body effects must be incorporated in the force field in order to predict the structure and energetics of metalloproteins. Also, the many-body effects of charge transfer in Ca complexes were found to be non-negligible. The absorption of charge-transfer energy into the additive vdW term was a main source of error for the AMOEBA many-body interaction energies.

Microstructure from ferroelastic transitions using strain pseudospin clock models in two and three dimensions: A local mean-field analysis

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Lookman, Turab; Shenoy, Subodh R.

2010-09-01

We show how microstructure can arise in first-order ferroelastic structural transitions, in two and three spatial dimensions, through a local mean-field approximation of their pseudospin Hamiltonians, that include anisotropic elastic interactions. Such transitions have symmetry-selected physical strains as their NOP -component order parameters, with Landau free energies that have a single zero-strain “austenite” minimum at high temperatures, and spontaneous-strain “martensite” minima of NV structural variants at low temperatures. The total free energy also has gradient terms, and power-law anisotropic effective interactions, induced by “no-dislocation” St Venant compatibility constraints. In a reduced description, the strains at Landau minima induce temperature dependent, clocklike ZNV+1 Hamiltonians, with NOP -component strain-pseudospin vectors S⃗ pointing to NV+1 discrete values (including zero). We study elastic texturing in five such first-order structural transitions through a local mean-field approximation of their pseudospin Hamiltonians, that include the power-law interactions. As a prototype, we consider the two-variant square/rectangle transition, with a one-component pseudospin taking NV+1=3 values of S=0,±1 , as in a generalized Blume-Capel model. We then consider transitions with two-component (NOP=2) pseudospins: the equilateral to centered rectangle (NV=3) ; the square to oblique polygon (NV=4) ; the triangle to oblique (NV=6) transitions; and finally the three-dimensional (3D) cubic to tetragonal transition (NV=3) . The local mean-field solutions in two-dimensional and 3D yield oriented domain-wall patterns as from continuous-variable strain dynamics, showing the discrete-variable models capture the essential ferroelastic texturings. Other related Hamiltonians illustrate that structural transitions in materials science can be the source of interesting spin models in statistical mechanics.

Binary collision rates of relativistic thermal plasmas. I Theoretical framework

NASA Technical Reports Server (NTRS)

Dermer, C. D.

1985-01-01

Binary collision rates for arbitrary scattering cross sections are derived in the case of a beam of particles interacting with a Maxwell-Boltzmann (MB) plasma, or in the case of two MB plasmas interacting at generally different temperatures. The expressions are valid for all beam energies and plasma temperatures, from the nonrelativistic to the extreme relativistic limits. The calculated quantities include the reaction rate, the energy exchange rate, and the average rate of change of the squared transverse momentum component of a monoenergetic particle beam as a result of scatterings with particles of a MB plasma. Results are specialized to elastic scattering processes, two-temperature reaction rates, or the cold plasma limit, reproducing previous work.

Evaluating the potential energy landscape over single molecules at room temperature with lateral force microscopy

NASA Astrophysics Data System (ADS)

Weymouth, Alfred J.; Riegel, Elisabeth; Matencio, Sonia; Giessibl, Franz J.

2018-04-01

One of the challenges of AFM, in contrast to STM, is that the measured signal includes both long-range and short-range components. The most accurate method for removing long-range components is to measure both on and off an adsorbate and to subtract the difference. This on-off method is challenging at room temperature due to thermal drift. By moving to a non-contact scheme in which the lateral component of the force interaction is probed, the measurement is dominated by short-range interactions. We use frequency-modulation lateral force microscopy to measure individual PTCDA molecules adsorbed on Ag/Si(111)-( √{3 }×√{3 } ). By fitting the data to a model potential, we can extract the depth and width of the potential. When the tip is closer to the sample, a repulsive feature can be observed in the data.

Ground-State Wave Function with Interactions between Different Species in M-Component Miscible Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Kohno, Wataru; Kirikoshi, Akimitsu; Kita, Takafumi

2018-03-01

We construct a variational ground-state wave function of weakly interacting M-component Bose-Einstein condensates beyond the mean-field theory by incorporating the dynamical 3/2-body processes, where one of the two colliding particles drops into the condensate and vice versa. Our numerical results with various masses and particle numbers show that the 3/2-body processes between different particles make finite contributions to lowering the ground-state energy, implying that many-body correlation effects between different particles are essential even in the weak-coupling regime of the Bose-Einstein condensates. We also consider the stability condition for 2-component miscible states using the new ground-state wave function. Through this calculation, we obtain the relation UAB2/UAAUBB < 1 + α , where Uij is the effective contact potential between particles i and j and α is the correction, which originates from the 3/2- and 2-body processes.

RACLETTE: a model for evaluating the thermal response of plasma facing components to slow high power plasma transients. Part I: Theory and description of model capabilities

NASA Astrophysics Data System (ADS)

Raffray, A. René; Federici, Gianfranco

1997-04-01

RACLETTE (Rate Analysis Code for pLasma Energy Transfer Transient Evaluation), a comprehensive but relatively simple and versatile model, was developed to help in the design analysis of plasma facing components (PFCs) under 'slow' high power transients, such as those associated with plasma vertical displacement events. The model includes all the key surface heat transfer processes such as evaporation, melting, and radiation, and their interaction with the PFC block thermal response and the coolant behaviour. This paper represents part I of two sister and complementary papers. It covers the model description, calibration and validation, and presents a number of parametric analyses shedding light on and identifying trends in the PFC armour block response to high plasma energy deposition transients. Parameters investigated include the plasma energy density and deposition time, the armour thickness and the presence of vapour shielding effects. Part II of the paper focuses on specific design analyses of ITER plasma facing components (divertor, limiter, primary first wall and baffle), including improvements in the thermal-hydraulic modeling required for better understanding the consequences of high energy deposition transients in particular for the ITER limiter case.

Energy and Timing Measurement with Time-Based Detector Readout for PET Applications: Principle and Validation with Discrete Circuit Components

PubMed Central

Sun, Xishan; Lan, Allan K.; Bircher, Chad; Deng, Zhi; Liu, Yinong; Shao, Yiping

2011-01-01

A new signal processing method for PET application has been developed, with discrete circuit components to measure energy and timing of a gamma interaction based solely on digital timing processing without using an amplitude-to-digital convertor (ADC) or a constant fraction discriminator (CFD). A single channel discrete component time-based readout (TBR) circuit was implemented in a PC board. Initial circuit functionality and performance evaluations have been conducted. Accuracy and linearity of signal amplitude measurement were excellent, as measured with test pulses. The measured timing accuracy from test pulses reached to less than 300 ps, a value limited mainly by the timing jitter of the prototype electronics circuit. Both suitable energy and coincidence timing resolutions (~18% and ~1.0 ns) have been achieved with 3 × 3 × 20 mm3 LYSO scintillator and photomultiplier tube-based detectors. With its relatively simple circuit and low cost, TBR is expected to be a suitable front-end signal readout electronics for compact PET or other radiation detectors requiring the reading of a large number of detector channels and demanding high performance for energy and timing measurement. PMID:21743761

Testing of two source energy balance model under irrigated and dryland conditions using high resolution airborne imagery

USDA-ARS?s Scientific Manuscript database

Two Source Model (TSM) calculates the heat and water exchange and interaction between soil-atmosphere and vegetation-atmosphere separately. This is achieved through decomposition of radiometric surface temperature to soil and vegetation component temperatures either from multi-angular remotely sense...

Measurement of surface energy balance components in dryland wheat/fallow and limited-irrigation corn

USDA-ARS?s Scientific Manuscript database

Water evaporation from soil and plant surfaces and plant transpiration comprise land surface/canopy evapotranspiration (ET), which is essential to estimate for land-atmosphere interaction and crop water use. There are no direct measurements of ET, and the most direct methods (e.g., weighing lysimet...

Controllability in Multi-Stage Laser Ion Acceleration

NASA Astrophysics Data System (ADS)

Kawata, S.; Kamiyama, D.; Ohtake, Y.; Barada, D.; Ma, Y. Y.; Kong, Q.; Wang, P. X.; Gu, Y. J.; Li, X. F.; Yu, Q.

2015-11-01

The present paper shows a concept for a future laser ion accelerator, which should have an ion source, ion collimators, ion beam bunchers and ion post acceleration devices. Based on the laser ion accelerator components, the ion particle energy and the ion energy spectrum are controlled, and a future compact laser ion accelerator would be designed for ion cancer therapy or for ion material treatment. In this study each component is designed to control the ion beam quality. The energy efficiency from the laser to ions is improved by using a solid target with a fine sub-wavelength structure or a near-critical density gas plasma. The ion beam collimation is performed by holes behind the solid target or a multi-layered solid target. The control of the ion energy spectrum and the ion particle energy, and the ion beam bunching are successfully realized by a multi-stage laser-target interaction. A combination of each component provides a high controllability of the ion beam quality to meet variable requirements in various purposes in the laser ion accelerator. The work was partly supported by MEXT, JSPS, ASHULA project/ ILE, Osaka University, CORE (Center for Optical Research and Education, Utsunomiya University, Japan), Fudan University and CDI (Creative Dept. for Innovation) in CCRD, Utsunomiya University.

Hadronic vs. electromagnetic pulse shape discrimination in CsI(Tl) for high energy physics experiments

NASA Astrophysics Data System (ADS)

Longo, S.; Roney, J. M.

2018-03-01

Pulse shape discrimination using CsI(Tl) scintillators to perform neutral hadron particle identification is explored with emphasis towards application at high energy electron-positron collider experiments. Through the analysis of the pulse shape differences between scintillation pulses from photon and hadronic energy deposits using neutron and proton data collected at TRIUMF, it is shown that the pulse shape variations observed for hadrons can be modelled using a third scintillation component for CsI(Tl), in addition to the standard fast and slow components. Techniques for computing the hadronic pulse amplitudes and shape variations are developed and it is shown that the intensity of the additional scintillation component can be computed from the ionization energy loss of the interacting particles. These pulse modelling and simulation methods are integrated with GEANT4 simulation libraries and the predicted pulse shape for CsI(Tl) crystals in a 5 × 5 array of 5 × 5 × 30 cm3 crystals is studied for hadronic showers from 0.5 and 1 GeV/c KL0 and neutron particles. Using a crystal level and cluster level approach for photon vs. hadron cluster separation we demonstrate proof-of-concept for neutral hadron detection using CsI(Tl) pulse shape discrimination in high energy electron-positron collider experiments.

Cases Study of Nonlinear Interaction Between Near-Inertial Waves Induced by Typhoon and Diurnal Tides Near the Xisha Islands

NASA Astrophysics Data System (ADS)

Liu, Junliang; He, Yinghui; Li, Juan; Cai, Shuqun; Wang, Dongxiao; Huang, Yandan

2018-04-01

Nonlinear interaction between near-inertial waves (NIWs) and diurnal tides (DTs) after nine typhoons near the Xisha Islands of the northwestern South China Sea (SCS) were investigated using three-year in situ mooring observation data. It was found that a harmonic wave (f + D1, hereafter referred to as fD1 wave), with a frequency equal to the sum of frequencies of NIWs and DTs (hereafter referred to as f and D1, respectively), was generated via nonlinear interaction between typhoon-induced NIWs and DTs after each typhoon. The fD1 wave mainly concentrates in the subsurface layer, and is mainly induced by the first component of the vertical nonlinear momentum term, the product of the vertical velocity of DT and vertical shear of near-inertial current (hereafter referred to as Component 1), in which the vertical shear of the near-inertial current greatly affects the strength of the fD1 current. The larger the Component 1, the stronger the fD1 currents. The background preexisting mesoscale anticyclonic eddy near the mooring site may also enhance the vertical velocity of DT and thus Component 1, which subsequently facilitates the nonlinear interaction-induced energy transfer to the fD1 wave and enhances the fD1 currents after the passage of a typhoon.

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

Kelley, R.P.; Lewis, J.M.; Murer, D.

Previous work has measured the neutron response of pressurized {sup 4}He scintillation detectors, however these studies only examine the response as a function of incident neutron energy. Since the detection mechanism in {sup 4}He detectors is elastic scattering, and the interacting neutron will only deposit a fraction of its incident kinetic energy in the detector gas, an examination of the response of the detector output to deposited energy is necessary to transform these detectors into instruments for neutron spectrometry. Using a combined time-of-flight (TOF) and coincidence scattering method, this paper further characterizes the {sup 4}He light response to fast neutronsmore » by examining the scintillation light yield as a function of deposited energy, measuring the light response up to 5 MeV. These {sup 4}He detectors are simple in design, and are manufactured by Arktis Radiation Detectors in several sizes. The specific model used in this experiment had an active volume 20 cm long with an inner diameter of 4.4 cm, giving a total active volume of 304 cm{sup 3}. The key components include the active volume, filled with 150 bar of helium-4 gas, and photomultiplier tubes (PMTs) mounted at either end of the active volume. The detector body is made of stainless steel. The detector response was experimentally measured using a two-detector coincidence arrangement with a {sup 252}Cf source. Two {sup 4}He detectors were vertically mounted, and the source was placed at a horizontal distance from the center of the bottom detector, forming a right angle. By requiring coincidence between the two detectors, it was confirmed that each neutron interacting in the second (top) detector must first have undergone a scattering interaction in the first (bottom) detector, and the time-of-flight (TOF) technique could then be used to determine the energy of the neutron as it traveled between the two detectors by the difference in time between the two detector events. More importantly, with the scattering angle known, the amount of energy deposited by the neutron in the bottom detector (ER) was also calculated using kinematic scattering equations. This deposited recoil energy was then compared to the corresponding light output for each event to form a deposited energy scintillation light response matrix. Similarly, the system's insensitivity to gammas and its ability to reject gammas by pulse shape discrimination (PSD) are often cited as an important advantage, although a detailed analysis of these capabilities has not yet been performed. This work therefore quantified these parameters in order to further characterize these detectors for future mixed radiation field measurements. Gamma sources were measured spanning a range of gamma-ray energies from 0.122 MeV to 1.332 MeV, including {sup 57}Co, {sup 137}Cs, {sup 54}Mn, and {sup 60}Co. Each source was counted by the {sup 4}He detector and the background subtracted. Taking the ratio of the number of events detected during the experimental source measurement to the number of gammas predicted by MCNPX to pass through the detector volume yields the detector's intrinsic gamma efficiency. The difference between this fraction and unity is therefore a measure of the detector's ability to ignore interfering gamma rays, defined as its inherent gamma rejection rate. The ability of post-processing PSD algorithms to further reduce the number of gammas is also investigated and quantified. Finally, it has been noted that the scintillation signal from a single neutron event can be separated in time into two components: the fast component is a sharp peak that exists on the order of nanoseconds; the slow component is a series of smaller pulses, stretched out over four microseconds. Whereas previous research has exclusively focused on the energy information contained in the slow component, this work demonstrates that the fast component is also sensitive to neutron energy, and the entire scintillation signal can therefore be used. In conclusion, the relationship of fast neutron {sup 4}He scintillation detectors to deposited neutron energy was explored, and will be combined with previous works that measured the scintillation response to incident neutron energy in order to develop a neutron spectrometer. Similarly, the ability of these {sup 4}He detectors to reject interfering gamma rays was also quantified, and so will enable this spectrometer to be deployed in mixed radiation field measurements. Finally, while previous works with these detectors have focused on an analysis of the slow scintillation component, it was demonstrated in this work that the fast component also contains significant energy information.« less

Gene–Physical Activity Interactions: Overview of Human Studies

PubMed Central

Rankinen, Tuomo; Bouchard, Claude

2009-01-01

Physical activity level is an important component of the total daily energy expenditure and as such contributes to body weight regulation. A body of data indicates that the level of physical activity plays a role in the risk of excessive weight gain, in weight loss programs, and particularly in the prevention of weight regain. Most studies dealing with potential gene–physical activity interaction effects use an exercise and fitness or performance paradigm as opposed to an obesity-driven model. From these studies, it is clear that there are considerable individual differences in the response to an exercise regimen and that there is a substantial familial aggregation component to the observed heterogeneity. Few studies have focused on the role of specific genes in accounting for the highly prevalent gene–exercise interaction effects. Results for specific genes have been inconsistent with few exceptions. Progress is likely to come when studies will be designed to truly address gene–exercise or physical activity interaction issues and with sample sizes that will provide adequate statistical power. PMID:19037212

Measurement of the Muon Content of Air Showers with IceTop

NASA Astrophysics Data System (ADS)

Gonzalez, JG; IceCube Collaboration

2016-05-01

IceTop, the surface component of the IceCube detector, has measured the energy spectrum of cosmic ray primaries in the range between 1.6 PeV and 1.3 EeV. IceTop can also be used to measure the average density of GeV muons in the shower front at large radial distances (> 300 m) from the shower axis. Wei present the measurement of the muon lateral distribution function for primary cosmic rays with energies between 1.6 PeV and about 0.1 EeV, and compare it to proton and iron simulations. We also discuss how this information can be exploited in the reconstruction of single air shower events. By combining the information on the muon component with that of the electromagnetic component of the air shower, we expect to reduce systematic uncertainties in the inferred mass composition of cosmic rays arising from theoretical uncertainties in hadronic interaction models.

Molecular dynamic simulation of weakly magnetized complex plasmas

NASA Astrophysics Data System (ADS)

Funk, Dylan; Konopka, Uwe; Thomas, Edward

2017-10-01

A complex plasma consists of the usual plasma components (electrons, ions and neutrals), as well as a heavier component made of solid, micrometer-sized particles. The particles are in general highly charged as a result of the interaction with the other plasma components. The static and dynamic properties of a complex plasma such as its crystal structure or wave properties are influenced by many forces acting on the individual particles such as the dust particle interaction (a screened Coulomb interaction), neutral (Epstein) drag, the particle inertia and various plasma drag or thermophoretic forces. To study the behavior of complex plasmas we setup an experiment accompanying molecular dynamic simulation. We will present the approach taken in our simulation and give an overview of experimental situations that we want to cover with our simulation such as the particle charge under microgravity condition as performed on the PK-4 space experiment, or to study the detailed influences of high magnetic fields. This work was supported by the US Dept. of Energy (DE-SC0016330), NSF (PHY-1613087) and JPL/NASA (JPL-RSA 1571699).

Development of a railway wagon-track interaction model: Case studies on excited tracks

NASA Astrophysics Data System (ADS)

Xu, Lei; Chen, Xianmai; Li, Xuwei; He, Xianglin

2018-02-01

In this paper, a theoretical framework for modeling the railway wagon-ballast track interactions is presented, in which the dynamic equations of motion of wagon-track systems are constructed by effectively coupling the linear and nonlinear dynamic characteristics of system components. For the linear components, the energy-variational principle is directly used to derive their dynamic matrices, while for the nonlinear components, the dynamic equilibrium method is implemented to deduce the load vectors, based on which a novel railway wagon-ballast track interaction model is developed, and being validated by comparing with the experimental data measured from a heavy haul railway and another advanced model. With this study, extensive contributions in figuring out the critical speed of instability, limits and localizations of track irregularities over derailment accidents are presented by effectively integrating the dynamic simulation model, the track irregularity probabilistic model and time-frequency analysis method. The proposed approaches can provide crucial information to guarantee the running safety and stability of the wagon-track system when considering track geometries and various running speeds.

Beam Induced Hydrodynamic Tunneling in the Future Circular Collider Components

NASA Astrophysics Data System (ADS)

Tahir, N. A.; Burkart, F.; Schmidt, R.; Shutov, A.; Wollmann, D.; Piriz, A. R.

2016-08-01

A future circular collider (FCC) has been proposed as a post-Large Hadron Collider accelerator, to explore particle physics in unprecedented energy ranges. The FCC is a circular collider in a tunnel with a circumference of 80-100 km. The FCC study puts an emphasis on proton-proton high-energy and electron-positron high-intensity frontier machines. A proton-electron interaction scenario is also examined. According to the nominal FCC parameters, each of the 50 TeV proton beams will carry an amount of 8.5 GJ energy that is equivalent to the kinetic energy of an Airbus A380 (560 t) at a typical speed of 850 km /h . Safety of operation with such extremely energetic beams is an important issue, as off-nominal beam loss can cause serious damage to the accelerator and detector components with a severe impact on the accelerator environment. In order to estimate the consequences of an accident with the full beam accidently deflected into equipment, we have carried out numerical simulations of interaction of a FCC beam with a solid copper target using an energy-deposition code (fluka) and a 2D hydrodynamic code (big2) iteratively. These simulations show that, although the penetration length of a single FCC proton and its shower in solid copper is about 1.5 m, the full FCC beam will penetrate up to about 350 m into the target because of the "hydrodynamic tunneling." These simulations also show that a significant part of the target is converted into high-energy-density matter. We also discuss this interesting aspect of this study.

Full Ionisation In Binary-Binary Encounters With Small Positive Energies

NASA Astrophysics Data System (ADS)

Sweatman, W. L.

2006-08-01

Interactions between binary stars and single stars and binary stars and other binary stars play a key role in the dynamics of a dense stellar system. Energy can be transferred between the internal dynamics of a binary and the larger scale dynamics of the interacting objects. Binaries can be destroyed and created by the interaction. In a binary-binary encounter, full ionisation occurs when both of the binary stars are destroyed in the interaction to create four single stars. This is only possible when the total energy of the system is positive. For very small energies the probability of this occurring is very low and it tends towards zero as the total energy tends towards zero. Here the case is considered for which all the stars have equal masses. An asymptotic power law is predicted relating the probability of full ionisation with the total energy when this latter quantity is small. The exponent, which is approximately 2.31, is compared with the results from numerical scattering experiments. The theoretical approach taken is similar to one used previously in the three-body problem. It makes use of the fact that the most dramatic changes in scale and energies of a few-body system occur when its components pass near to a central configuration. The position, and number, of these configurations is not known for the general four-body problem, however, with equal masses there are known to be exactly five different cases. Separate consideration and comparison of the properties of orbits close to each of these five central configurations enables the prediction of the form of the cross-section for full ionisation for the case of small positive total energy. This is the relation between total energy and the probability of total ionisation described above.

Charm contribution to the atmospheric neutrino flux

NASA Astrophysics Data System (ADS)

Halzen, Francis; Wille, Logan

2016-07-01

We revisit the estimate of the charm particle contribution to the atmospheric neutrino flux that is expected to dominate at high energies because long-lived high-energy pions and kaons interact in the atmosphere before decaying into neutrinos. We focus on the production of forward charm particles which carry a large fraction of the momentum of the incident proton. In the case of strange particles, such a component is familiar from the abundant production of K+Λ pairs. These forward charm particles can dominate the high-energy atmospheric neutrino flux in underground experiments. Modern collider experiments have no coverage in the very large rapidity region where charm forward pair production dominates. Using archival accelerator data as well as IceCube measurements of atmospheric electron and muon neutrino fluxes, we obtain an upper limit on forward D¯0Λc pair production and on the associated flux of high-energy atmospheric neutrinos. We conclude that the prompt flux may dominate the much-studied central component and represent a significant contribution to the TeV atmospheric neutrino flux. Importantly, it cannot accommodate the PeV flux of high-energy cosmic neutrinos, or the excess of events observed by IceCube in the 30-200 TeV energy range indicating either structure in the flux of cosmic accelerators, or a presence of more than one component in the cosmic flux observed.

A Multi-Variate Fit to the Chemical Composition of the Cosmic-Ray Spectrum

NASA Astrophysics Data System (ADS)

Eisch, Jonathan

Since the discovery of cosmic rays over a century ago, evidence of their origins has remained elusive. Deflected by galactic magnetic fields, the only direct evidence of their origin and propagation remain encoded in their energy distribution and chemical composition. Current models of galactic cosmic rays predict variations of the energy distribution of individual elements in an energy region around 3x1015 eV known as the knee. This work presents a method to measure the energy distribution of individual elemental groups in the knee region and its application to a year of data from the IceCube detector. The method uses cosmic rays detected by both IceTop, the surface-array component, and the deep-ice component of IceCube during the 2009-2010 operation of the IC-59 detector. IceTop is used to measure the energy and the relative likelihood of the mass composition using the signal from the cosmic-ray induced extensive air shower reaching the surface. IceCube, 1.5 km below the surface, measures the energy of the high-energy bundle of muons created in the very first interactions after the cosmic ray enters the atmosphere. These event distributions are fit by a constrained model derived from detailed simulations of cosmic rays representing five chemical elements. The results of this analysis are evaluated in terms of the theoretical uncertainties in cosmic-ray interactions and seasonal variations in the atmosphere. The improvements in high-energy cosmic ray hadronic-interaction models informed by this analysis, combined with increased data from subsequent operation of the IceCube detector, could provide crucial limits on the origin of cosmic rays and their propagation through the galaxy. In the course of developing this method, a number of analysis and statistical techniques were developed to deal with the difficulties inherent in this type of measurement. These include a composition-sensitive air shower reconstruction technique, a method to model simulated event distributions with limited statistics, and a method to optimize and estimate the error on a regularized fit.

Field test of an autonomous wind-diesel power plant

NASA Astrophysics Data System (ADS)

Fritzsche, A.; Knoebel, U.; Ruckert, W.

1985-09-01

An autonomous power plant composed of a wind energy converter and a diesel generator was tested in laboratory and in the field to assess the wind energy supply as a noninfluenceable parameter in the regulation of the mono and bivalent operation of the power plant, for control of the dynamic behavior of the electrical components, for tuning of the regulation expenditure with comfort requirements, and for model evaluation of energy cost analysis. The interaction between meteorological, technical, economic and energy policy aspects was assessed. The relationship between economical use and comfort limits technical improvement. Development of the concept of a bivalent power supply with wind and diesel is recommended.

Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

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

Cramer, Christopher J.

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2014-04-24

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic states and spectroscopic properties of tellurium selenide (TeSe) - the heaviest heteronuclear diatomic group 16-16 molecule. Potential energy curves of several spin-excluded (Λ-S) electronic states of TeSe have been constructed and spectroscopic constants of low-lying bound Λ-S states within 3.85 eV are reported in the first stage of calculations. The X(3)Σ(-), a(1)Δ and b(1)Σ(+) are found as the ground, first excited and second excited state, respectively, at the Λ-S level and all these three states are mainly dominated by …π(4)π(*2) configuration. The computed ground state dissociation energy is in very good agreement with the experimental results. In the next stage of calculations, effects of spin-orbit coupling on the potential energy curves and spectroscopic properties of the species are investigated in details and compared with the existing experimental results. After inclusion of spin-orbit coupling the X(3)(1)Σ(-)(0(+)) is found as the ground-state spin component of TeSe. The computed spin-orbit splitting between two components of X(3)Σ(-) state is 1285 cm(-1). Also, significant amount of spin-orbit splitting are found between spin-orbit components (Ω-components) of several other excited states. Transition moments of some important spin-allowed and spin-forbidden transitions are calculated from configuration interaction wave functions. The spin-allowed transition B(3)Σ(-)-X(3)Σ(-) and spin-forbidden transition b(1)Σ(+)(0(+))-X(3)(1)Σ(-)(0(+)) are found to be the strongest in their respective categories. Electric dipole moments of all the bound Λ-S states along with those of the two Ω-components of X(3)Σ(-) are also calculated in the present study. Copyright © 2014 Elsevier B.V. All rights reserved.

The mass composition of ultra-high energy cosmic rays with the Pierre Auger Observatory

NASA Astrophysics Data System (ADS)

Martraire, D.

2014-12-01

Ultra-high energy cosmic rays are the most energetic particles known in nature. The Pierre Auger Observatory was built to study these amazing particles to determine their origin. The study of their mass composition can help to constrain the models concerning their origins and their production mechanisms in the astrophysical sources. To this aim, several methods have been developed to infer the composition using the Auger surface detector array data. The main difficulty is to isolate the muonic component in the signal measured by the surface detector. We present the results of the composition parameters derived from the ground level component and compare them to the predictions for different nuclear masses of the primary particles and hadronic interaction models.

Fragmentation cross sections of O-16 between 0.9 and 200 GeV/nucleon

NASA Technical Reports Server (NTRS)

Hirzebruch, S. E.; Heinrich, W.; Tolstov, K. D.; Kovalenko, A. D.; Benton, E. V.

1995-01-01

Inclusive cross sections for high energy interactions at 0.9, 2.3, 3.6, and 13.5 GeV/nucleon of O-16 with C, CR-39 (C12H18O7), CH2, Al, Cu, Ag, and Pb targets were measured. The total charge-changing cross sections and partial charge-changing cross sections for the production of fragments with charge Z = 6 and Z = 7 are compared to previous experiments at 60 and 200 GeV/nucleon. The contributions of Coulomb dissociation to the total cross sections are calculated. Using factorization rules the partial electromagnetic cross sections are separated from the nuclear components. Energy dependence of both components are investigated and discussed.

Expectations for high energy diffuse galactic neutrinos for different cosmic ray distributions

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

Pagliaroli, Giulia; Evoli, Carmelo; Villante, Francesco Lorenzo, E-mail: giulia.pagliaroli@gssi.infn.it, E-mail: carmelo.evoli@gssi.infn.it, E-mail: francesco.villante@lngs.infn.it

2016-11-01

The interaction of cosmic rays with the gas contained in our Galaxy is a guaranteed source of diffuse high energy neutrinos. We provide expectations for this component by considering different assumptions for the cosmic ray distribution in the Galaxy which are intended to cover the large uncertainty in cosmic ray propagation models. We calculate the angular dependence of the diffuse galactic neutrino flux and the corresponding rate of High Energy Starting Events in IceCube by including the effect of detector angular resolution. Moreover we discuss the possibility to discriminate the galactic component from an isotropic astrophysical flux. We show thatmore » a statistically significant excess of events from the galactic plane in present IceCube data would disfavour models in which the cosmic ray density is uniform , thus bringing relevant information on the cosmic ray radial distribution.« less

Two-fluid description of wave-particle interactions in strong Buneman turbulence

NASA Astrophysics Data System (ADS)

Che, H.

2014-06-01

To understand the nature of anomalous resistivity in magnetic reconnection, we investigate turbulence-induced momentum transport and energy dissipation while a plasma is unstable to the Buneman instability in force-free current sheets. Using 3D particle-in-cell simulations, we find that the macroscopic effects generated by wave-particle interactions in Buneman instability can be approximately described by a set of electron fluid equations. We show that both energy dissipation and momentum transport along electric current in the current layer are locally quasi-static, but globally dynamic and irreversible. Turbulent drag dissipates both the streaming energy of the current sheet and the associated magnetic energy. The net loss of streaming energy is converted into the electron component heat conduction parallel to the magnetic field and increases the electron Boltzmann entropy. The growth of self-sustained Buneman waves satisfies a Bernoulli-like equation that relates the turbulence-induced convective momentum transport and thermal momentum transport. Electron trapping and de-trapping drive local momentum transports, while phase mixing converts convective momentum into thermal momentum. The drag acts like a micro-macro link in the anomalous heating processes. The decrease of magnetic field maintains an inductive electric field that re-accelerates electrons, but most of the magnetic energy is dissipated and converted into the component heat of electrons perpendicular to the magnetic field. This heating process is decoupled from the heating of Buneman instability in the current sheets. Ion heating is weak but ions play an important role in assisting energy exchanges between waves and electrons. Cold ion fluid equations together with our electron fluid equations form a complete set of equations that describes the occurrence, growth, saturation and decay of the Buneman instability.

Stochastic acceleration of electrons. I - Effects of collisions in solar flares

NASA Technical Reports Server (NTRS)

Hamilton, Russell J.; Petrosian, Vahe

1992-01-01

Stochastic acceleration of thermal electrons to nonrelativistic energies is studied under solar flare conditions. We show that, in turbulent regions, electron-whistler wave interactions can result in the acceleration of electrons in times comparable to or shorter than the Coulomb collision time. The kinetic equation describing the evolution of the electron energy distribution including stochastic acceleration by whistlers and energy loss via Coulomb interactions is solved for an initial thermal electron energy spectrum. In general, the shape of the resulting electron distributions are characterized by the energy E(c) where systematic energy gain by turbulence equals energy loss due to Coulomb collisions. For energies less than E(c), the spectra are steep (quasi-thermal) whereas above E(c), the spectra are power laws. We find that hard X-ray spectra computed using the electron distributions obtained from our numerical simulations are able to explain the complex spectral shapes and variations observed in impulsive hard X-ray bursts. In particular, we show that the gradual steepening observed by Lin et al. (1981) could be due to a systematic increase in the density of the plasma (due to evaporation) and the increasing importance of collisions instead of the appearance of a superhot thermal component.

Perturbation analyses of intermolecular interactions

NASA Astrophysics Data System (ADS)

Koyama, Yohei M.; Kobayashi, Tetsuya J.; Ueda, Hiroki R.

2011-08-01

Conformational fluctuations of a protein molecule are important to its function, and it is known that environmental molecules, such as water molecules, ions, and ligand molecules, significantly affect the function by changing the conformational fluctuations. However, it is difficult to systematically understand the role of environmental molecules because intermolecular interactions related to the conformational fluctuations are complicated. To identify important intermolecular interactions with regard to the conformational fluctuations, we develop herein (i) distance-independent and (ii) distance-dependent perturbation analyses of the intermolecular interactions. We show that these perturbation analyses can be realized by performing (i) a principal component analysis using conditional expectations of truncated and shifted intermolecular potential energy terms and (ii) a functional principal component analysis using products of intermolecular forces and conditional cumulative densities. We refer to these analyses as intermolecular perturbation analysis (IPA) and distance-dependent intermolecular perturbation analysis (DIPA), respectively. For comparison of the IPA and the DIPA, we apply them to the alanine dipeptide isomerization in explicit water. Although the first IPA principal components discriminate two states (the α state and PPII (polyproline II) + β states) for larger cutoff length, the separation between the PPII state and the β state is unclear in the second IPA principal components. On the other hand, in the large cutoff value, DIPA eigenvalues converge faster than that for IPA and the top two DIPA principal components clearly identify the three states. By using the DIPA biplot, the contributions of the dipeptide-water interactions to each state are analyzed systematically. Since the DIPA improves the state identification and the convergence rate with retaining distance information, we conclude that the DIPA is a more practical method compared with the IPA. To test the feasibility of the DIPA for larger molecules, we apply the DIPA to the ten-residue chignolin folding in explicit water. The top three principal components identify the four states (native state, two misfolded states, and unfolded state) and their corresponding eigenfunctions identify important chignolin-water interactions to each state. Thus, the DIPA provides the practical method to identify conformational states and their corresponding important intermolecular interactions with distance information.

Perturbation analyses of intermolecular interactions.

PubMed

Koyama, Yohei M; Kobayashi, Tetsuya J; Ueda, Hiroki R

2011-08-01

Conformational fluctuations of a protein molecule are important to its function, and it is known that environmental molecules, such as water molecules, ions, and ligand molecules, significantly affect the function by changing the conformational fluctuations. However, it is difficult to systematically understand the role of environmental molecules because intermolecular interactions related to the conformational fluctuations are complicated. To identify important intermolecular interactions with regard to the conformational fluctuations, we develop herein (i) distance-independent and (ii) distance-dependent perturbation analyses of the intermolecular interactions. We show that these perturbation analyses can be realized by performing (i) a principal component analysis using conditional expectations of truncated and shifted intermolecular potential energy terms and (ii) a functional principal component analysis using products of intermolecular forces and conditional cumulative densities. We refer to these analyses as intermolecular perturbation analysis (IPA) and distance-dependent intermolecular perturbation analysis (DIPA), respectively. For comparison of the IPA and the DIPA, we apply them to the alanine dipeptide isomerization in explicit water. Although the first IPA principal components discriminate two states (the α state and PPII (polyproline II) + β states) for larger cutoff length, the separation between the PPII state and the β state is unclear in the second IPA principal components. On the other hand, in the large cutoff value, DIPA eigenvalues converge faster than that for IPA and the top two DIPA principal components clearly identify the three states. By using the DIPA biplot, the contributions of the dipeptide-water interactions to each state are analyzed systematically. Since the DIPA improves the state identification and the convergence rate with retaining distance information, we conclude that the DIPA is a more practical method compared with the IPA. To test the feasibility of the DIPA for larger molecules, we apply the DIPA to the ten-residue chignolin folding in explicit water. The top three principal components identify the four states (native state, two misfolded states, and unfolded state) and their corresponding eigenfunctions identify important chignolin-water interactions to each state. Thus, the DIPA provides the practical method to identify conformational states and their corresponding important intermolecular interactions with distance information.

Electron Beam Transport in the Ionosphere - Energy Deposition and Optical Emissions Based upon the Combined Effects of Plasma Turbulence and Particle-Particle Interactions.

DTIC Science & Technology

1982-02-01

function of both E, and an auto- correlation time :. We choose to replace E, by an expression containing v, the velocity spread of the beam...f’K or eEL ArGC - ’ (5) where E,_ is now the perpendicular component of the turbulent E field and , is the time int-erval for a coherent interaction...the auto-correlation time ). Equation (5) is the basis for our random walk model for wave particle interactions. It can also be derived using the tX

Fast trimers in a one-dimensional extended Fermi-Hubbard model

NASA Astrophysics Data System (ADS)

Dhar, A.; Törmä, P.; Kinnunen, J. J.

2018-04-01

We consider a one-dimensional two-component extended Fermi-Hubbard model with nearest-neighbor interactions and mass imbalance between the two species. We study the binding energy of trimers, various observables for detecting them, and expansion dynamics. We generalize the definition of the trimer gap to include the formation of different types of clusters originating from nearest-neighbor interactions. Expansion dynamics reveal rapidly propagating trimers, with speeds exceeding doublon propagation in the strongly interacting regime. We present a simple model for understanding this unique feature of the movement of the trimers, and we discuss the potential for experimental realization.

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

PubMed

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

EIA's Role in Energy Data Collection, With Some Notes on Water Data

NASA Astrophysics Data System (ADS)

Leckey, T. J.

2017-12-01

The U.S. Energy Information Administration (EIA) is the statistical and analytical agency within the U.S. Department of Energy. EIA collects, analyzes, and disseminates independent and impartial energy information to promote sound policymaking, efficient markets, and public understanding of energy and its interaction with the economy and the environment. EIA conducts a comprehensive data collection program that covers the full spectrum of energy sources, end uses, and energy flows. This presentation will describe EIA's authority to collect energy data, report on the range of energy areas currently collected by EIA, discuss some areas where energy information and water issues intersect, and describe the relatively few areas where EIA does collect a small amount of water data. The presentation will conclude with some thoughts about necessary components for effective collection of water data at the federal level.

Convexity of the entanglement entropy of SU(2N)-symmetric fermions with attractive interactions.

PubMed

Drut, Joaquín E; Porter, William J

2015-02-06

The positivity of the probability measure of attractively interacting systems of 2N-component fermions enables the derivation of an exact convexity property for the ground-state energy of such systems. Using analogous arguments, applied to path-integral expressions for the entanglement entropy derived recently, we prove nonperturbative analytic relations for the Rényi entropies of those systems. These relations are valid for all subsystem sizes, particle numbers, and dimensions, and in arbitrary external trapping potentials.

Relevance of behavioral and social models to the study of consumer energy decision making and behavior

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

Burns, B.A.

This report reviews social and behavioral science models and techniques for their possible use in understanding and predicting consumer energy decision making and behaviors. A number of models and techniques have been developed that address different aspects of the decision process, use different theoretical bases and approaches, and have been aimed at different audiences. Three major areas of discussion were selected: (1) models of adaptation to social change, (2) decision making and choice, and (3) diffusion of innovation. Within these three areas, the contributions of psychologists, sociologists, economists, marketing researchers, and others were reviewed. Five primary components of the modelsmore » were identified and compared. The components are: (1) situational characteristics, (2) product characteristics, (3) individual characteristics, (4) social influences, and (5) the interaction or decision rules. The explicit use of behavioral and social science models in energy decision-making and behavior studies has been limited. Examples are given of a small number of energy studies which applied and tested existing models in studying the adoption of energy conservation behaviors and technologies, and solar technology.« less

Ligand solvation in molecular docking.

PubMed

Shoichet, B K; Leach, A R; Kuntz, I D

1999-01-01

Solvation plays an important role in ligand-protein association and has a strong impact on comparisons of binding energies for dissimilar molecules. When databases of such molecules are screened for complementarity to receptors of known structure, as often occurs in structure-based inhibitor discovery, failure to consider ligand solvation often leads to putative ligands that are too highly charged or too large. To correct for the different charge states and sizes of the ligands, we calculated electrostatic and non-polar solvation free energies for molecules in a widely used molecular database, the Available Chemicals Directory (ACD). A modified Born equation treatment was used to calculate the electrostatic component of ligand solvation. The non-polar component of ligand solvation was calculated based on the surface area of the ligand and parameters derived from the hydration energies of apolar ligands. These solvation energies were subtracted from the ligand-receptor interaction energies. We tested the usefulness of these corrections by screening the ACD for molecules that complemented three proteins of known structure, using a molecular docking program. Correcting for ligand solvation improved the rankings of known ligands and discriminated against molecules with inappropriate charge states and sizes.

An intermolecular electrostatic interaction controls the prepore-to-pore transition in a cholesterol-dependent cytolysin.

PubMed

Wade, Kristin R; Hotze, Eileen M; Kuiper, Michael J; Morton, Craig J; Parker, Michael W; Tweten, Rodney K

2015-02-17

β-Barrel pore-forming toxins (βPFTs) form an obligatory oligomeric prepore intermediate before the formation of the β-barrel pore. The molecular components that control the critical prepore-to-pore transition remain unknown for βPFTs. Using the archetype βPFT perfringolysin O, we show that E183 of each monomer within the prepore complex forms an intermolecular electrostatic interaction with K336 of the adjacent monomer on completion of the prepore complex. The signal generated throughout the prepore complex by this interaction irrevocably commits it to the formation of the membrane-inserted giant β-barrel pore. This interaction supplies the free energy to overcome the energy barrier (determined here to be ∼ 19 kcal/mol) to the prepore-to-pore transition by the coordinated disruption of a critical interface within each monomer. These studies provide the first insight to our knowledge into the molecular mechanism that controls the prepore-to-pore transition for a βPFT.

Monodisperse self-assembly in a model with protein-like interactions

NASA Astrophysics Data System (ADS)

Wilber, Alex W.; Doye, Jonathan P. K.; Louis, Ard A.; Lewis, Anna C. F.

2009-11-01

We study the self-assembly behavior of patchy particles with "proteinlike" interactions that can be considered as a minimal model for the assembly of viral capsids and other shell-like protein complexes. We thoroughly explore the thermodynamics and dynamics of self-assembly as a function of the parameters of the model and find robust assembly of all target structures considered. Optimal assembly occurs in the region of parameter space where a free energy barrier regulates the rate of nucleation, thus preventing the premature exhaustion of the supply of monomers that can lead to the formation of incomplete shells. The interactions also need to be specific enough to prevent the assembly of malformed shells, but while maintaining kinetic accessibility. Free energy landscapes computed for our model have a funnel-like topography guiding the system to form the target structure and show that the torsional component of the interparticle interactions prevents the formation of disordered aggregates that would otherwise act as kinetic traps.

An intermolecular electrostatic interaction controls the prepore-to-pore transition in a cholesterol-dependent cytolysin

PubMed Central

Wade, Kristin R.; Hotze, Eileen M.; Kuiper, Michael J.; Morton, Craig J.; Parker, Michael W.; Tweten, Rodney K.

2015-01-01

β-Barrel pore-forming toxins (βPFTs) form an obligatory oligomeric prepore intermediate before the formation of the β-barrel pore. The molecular components that control the critical prepore-to-pore transition remain unknown for βPFTs. Using the archetype βPFT perfringolysin O, we show that E183 of each monomer within the prepore complex forms an intermolecular electrostatic interaction with K336 of the adjacent monomer on completion of the prepore complex. The signal generated throughout the prepore complex by this interaction irrevocably commits it to the formation of the membrane-inserted giant β-barrel pore. This interaction supplies the free energy to overcome the energy barrier (determined here to be ∼19 kcal/mol) to the prepore-to-pore transition by the coordinated disruption of a critical interface within each monomer. These studies provide the first insight to our knowledge into the molecular mechanism that controls the prepore-to-pore transition for a βPFT. PMID:25646411

The KASCADE-Grande energy spectrum of cosmic rays and the role of hadronic interaction models

NASA Astrophysics Data System (ADS)

Apel, W. D.; Arteaga-Velázquez, J. C.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; Di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuchs, B.; Fuhrmann, D.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huber, D.; Huege, T.; Kampert, K.-H.; Kang, D.; Klages, H. O.; Link, K.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Milke, J.; Mitrica, B.; Morello, C.; Oehlschläger, J.; Ostapchenko, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schoo, S.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

2014-05-01

Previous results obtained by KASCADE-Grande using the QGSjetII-02 hadronic interaction model have shown that the energy spectrum of cosmic rays between 1016 eV and 1018 eV exhibits a significant hardening at approximately 2×1016 eV and a slight but statistically significant steepening close to 1017 eV. Moreover, the analysis with QGSjetII-02 suggests that the break observed around 1017 eV is caused by the heavy component of primary cosmic rays. In this paper, we report on the results of similar analyses performed using the SIBYLL 2.1 and EPOS 1.99 hadronic interaction models to interpret the data. The present results confirm qualitatively the previous findings. However, the intensity of the all-particle spectrum, the positions of the hardening and steepening of the spectrum, as well as the relative abundance of the heavy and light mass groups depend on the hadronic interaction model used to interpret the data.

Very empirical treatment of solvation and entropy: a force field derived from Log Po/w

NASA Astrophysics Data System (ADS)

Kellogg, Glen Eugene; Burnett, James C.; Abraham, Donald J.

2001-04-01

A non-covalent interaction force field model derived from the partition coefficient of 1-octanol/water solubility is described. This model, HINT for Hydropathic INTeractions, is shown to include, in very empirical and approximate terms, all components of biomolecular associations, including hydrogen bonding, Coulombic interactions, hydrophobic interactions, entropy and solvation/desolvation. Particular emphasis is placed on: (1) demonstrating the relationship between the total empirical HINT score and free energy of association, ΔG interaction; (2) showing that the HINT hydrophobic-polar interaction sub-score represents the energy cost of desolvation upon binding for interacting biomolecules; and (3) a new methodology for treating constrained water molecules as discrete independent small ligands. An example calculation is reported for dihydrofolate reductase (DHFR) bound with methotrexate (MTX). In that case the observed very tight binding, ΔG interaction≤-13.6 kcal mol-1, is largely due to ten hydrogen bonds between the ligand and enzyme with estimated strength ranging between -0.4 and -2.3 kcal mol-1. Four water molecules bridging between DHFR and MTX contribute an additional -1.7 kcal mol-1 stability to the complex. The HINT estimate of the cost of desolvation is +13.9 kcal mol-1.

Self-powered information measuring wireless networks using the distribution of tasks within multicore processors

NASA Astrophysics Data System (ADS)

Zhuravska, Iryna M.; Koretska, Oleksandra O.; Musiyenko, Maksym P.; Surtel, Wojciech; Assembay, Azat; Kovalev, Vladimir; Tleshova, Akmaral

2017-08-01

The article contains basic approaches to develop the self-powered information measuring wireless networks (SPIM-WN) using the distribution of tasks within multicore processors critical applying based on the interaction of movable components - as in the direction of data transmission as wireless transfer of energy coming from polymetric sensors. Base mathematic model of scheduling tasks within multiprocessor systems was modernized to schedule and allocate tasks between cores of one-crystal computer (SoC) to increase energy efficiency SPIM-WN objects.

From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured?

PubMed

Tebben, Ludger; Mück-Lichtenfeld, Christian; Fernández, Gustavo; Grimme, Stefan; Studer, Armido

2017-05-02

Cooperative effects can be observed in various research areas in chemistry; cooperative catalysis is well-established, the assembly of compounds on surfaces can be steered by cooperative effects, and supramolecular polymerization can proceed in a cooperative manner. In biological systems, cooperativity is observed in protein-protein, protein-lipid and protein-molecule interactions. Synergistic effects are relevant in frustrated Lewis pairs, organic multispin systems, multimetallic clusters and also in nanoparticles. However, a general approach to determine cooperativity in the different chemical systems is currently not known. In the present concept paper it is suggested that, at least for simpler systems that can be described at the molecular level, cooperativity can be defined based on energy considerations. For systems in which no chemical transformation occurs, determination of interaction energies of the whole system with respect to the interaction energies between all individual component pairs (subsystems) will allow determination of cooperativity. For systems comprising of chemical transformations, cooperativity can be evaluated by determining the activation energy of the synergistic system and by comparing this with activation energies of the corresponding subsystems that lack an activating moiety. For more complex systems, cooperativity is generally determined at a qualitative level. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-organization: the fundament of cell biology

PubMed Central

Betz, Timo

2018-01-01

Self-organization refers to the emergence of an overall order in time and space of a given system that results from the collective interactions of its individual components. This concept has been widely recognized as a core principle in pattern formation for multi-component systems of the physical, chemical and biological world. It can be distinguished from self-assembly by the constant input of energy required to maintain order—and self-organization therefore typically occurs in non-equilibrium or dissipative systems. Cells, with their constant energy consumption and myriads of local interactions between distinct proteins, lipids, carbohydrates and nucleic acids, represent the perfect playground for self-organization. It therefore comes as no surprise that many properties and features of self-organized systems, such as spontaneous formation of patterns, nonlinear coupling of reactions, bi-stable switches, waves and oscillations, are found in all aspects of modern cell biology. Ultimately, self-organization lies at the heart of the robustness and adaptability found in cellular and organismal organization, and hence constitutes a fundamental basis for natural selection and evolution. This article is part of the theme issue ‘Self-organization in cell biology’. PMID:29632257

Universal Fermi Gas with Two- and Three-Body Resonances

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

Nishida, Yusuke; Son, Dam Thanh; Tan, Shina

2008-03-07

We consider a Fermi gas with two components of different masses, with the s-wave two-body interaction tuned to unitarity. In the range of mass ratio 8.62

Investigation of attractive and repulsive interactions associated with ketones in supercritical CO2, based on Raman spectroscopy and theoretical calculations.

PubMed

Kajiya, Daisuke; Saitow, Ken-ichi

2013-08-07

Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone < acetophenone < benzophenone. The Mulliken charges of the three solutes and CO2 molecules obtained by using quantum chemistry calculations described the order of the magnitude of the attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of the solute-solvent interactions of the ketones in scCO2.

On the interatomic potentials for noble gas mixtures

NASA Astrophysics Data System (ADS)

Watanabe, Kyoko; Allnatt, A. R.; Meath, William J.

1982-07-01

Recently, a relatively simple scheme for the construction of isotropic intermolecular potentials has been proposed and tested for the like species interactions involving He, Ne, Ar, Kr and H 2. The model potential has an adjustable parameter which controls the balance between its exchange and Coulomb energy components. The representation of the Coulomb energy contains a damped multipolar dispersion energy series (which is truncated through O( R-10) and provides additional flexibility through adjustment of the dispersion energy coefficients, particularly C8 and C10, within conservative error estimates. In this paper the scheme is tested further by application to interactions involving unlike noble gas atoms where the parameters in the potential model are determined by fitting mixed second virial coefficient data as a function of temperature. Generally the approach leads to potential of accuracy comparable to the best available literature potentials which are usually determined using a large base of experimental and theoretical input data. Our results also strongly indicate the need of high quality virial data.

Compact, Interactive Electric Vehicle Charger: Gallium-Nitride Switch Technology for Bi-directional Battery-to-Grid Charger Applications

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

None

2010-10-01

ADEPT Project: HRL Laboratories is using gallium nitride (GaN) semiconductors to create battery chargers for electric vehicles (EVs) that are more compact and efficient than traditional EV chargers. Reducing the size and weight of the battery charger is important because it would help improve the overall performance of the EV. GaN semiconductors process electricity faster than the silicon semiconductors used in most conventional EV battery chargers. These high-speed semiconductors can be paired with lighter-weight electrical circuit components, which helps decrease the overall weight of the EV battery charger. HRL Laboratories is combining the performance advantages of GaN semiconductors with anmore » innovative, interactive battery-to-grid energy distribution design. This design would support 2-way power flow, enabling EV battery chargers to not only draw energy from the power grid, but also store and feed energy back into it.« less

Surface interactions and fouling properties of Micrococcus luteus with microfiltration membranes.

PubMed

Feng, Lei; Li, Xiufen; Song, Ping; Du, Guocheng; Chen, Jian

2011-11-01

This study was conducted to investigate microbial adhesion of Micrococcus luteus to polypropylene (PP) and polyvinylidene fluoride (PVDF) membranes in relation to the variation of the interfacial energies in the membrane-bacteria systems, for revealing effects of short-range surface interactions on filtration behavior. Both the membranes and M. luteus showed typical strong electron donors and hydrophilic properties. The AB component was dominant in the interfacial energies of the two membrane-bacteria systems. M. luteus presented larger negative U(mlb)(XDLVO) to the PP membrane than to the PVDF membrane. The adhesion experiments also proved that M. luteus had higher adhesion percentage to the PP membrane. This study demonstrated that the adhesion potentials of M. luteus to the PP and PVDF membranes might be explained in terms of bacterium, membrane, and intervening medium surface properties, which are mainly determined by the interfacial energies in the systems according to the XDLVO theory.

Position-dependent interactions between cysteine residues and the helix dipole

PubMed Central

Miranda, JJ L.

2003-01-01

A protein model was developed for studying the interaction between cysteine residues and the helix dipole. Site-directed mutagenesis was used to introduce cysteine residues at the N-terminus of helix H in recombinant sperm whale myoglobin. Based on the difference in thiol pKa between folded proteins and an unfolded peptide, the energy of interaction between the thiolate and the helix dipole was determined. Thiolates at the N1 and N2 positions of the helix were stabilized by 0.3 kcal/mole and 0.7 kcal/mole, respectively. A thiolate at the Ncap position was stabilized by 2.8 kcal/mole, and may involve a hydrogen bond. In context with other studies, an experimentally observed helix dipole effect may be defined in terms of two distinct components. A charge-dipole component involves electrostatic interactions with peptide bond dipoles in the first two turns of the helix and affects residues at all positions of the terminus; a hydrogen bond component involves one or more backbone amide groups and is only possible at the capping position due to conformational restraints elsewhere. The nature and magnitude of the helix dipole effect is, therefore, position-dependent. Results from this model system were used to interpret cysteine reactivity in rodent hemoglobins and the thioredoxin family. PMID:12493830

Molecular insight into γ-γ tubulin lateral interactions within the γ-tubulin ring complex (γ-TuRC)

NASA Astrophysics Data System (ADS)

Suri, Charu; Hendrickson, Triscia W.; Joshi, Harish C.; Naik, Pradeep Kumar

2014-09-01

γ-tubulin is essential for the nucleation and organization of mitotic microtubules in dividing cells. It is localized at the microtubule organizing centers and mitotic spindle fibres. The most well accepted hypothesis for the initiation of microtubule polymerization is that α/β-tubulin dimers add onto a γ-tubulin ring complex (γTuRC), in which adjacent γ-tubulin subunits bind to the underlying non-tubulin components of the γTuRC. This template thus determines the resulting microtubule lattice. In this study we use molecular modelling and molecular dynamics simulations, combined with computational MM-PBSA/MM-GBSA methods, to determine the extent of the lateral atomic interaction between two adjacent γ-tubulins within the γTuRC. To do this we simulated a γ-γ homodimer for 10 ns and calculated the ensemble average of binding free energies of -107.76 kcal/mol by the MM-PBSA method and of -87.12 kcal/mol by the MM-GBSA method. These highly favourable binding free energy values imply robust lateral interactions between adjacent γ-tubulin subunits in addition to their end-interactions longitudinally with other proteins of γTuRC. Although the functional reconstitution of γ-TuRC subunits and their stepwise in vitro assembly from purified components is not yet feasible, we nevertheless wanted to recognize hotspot amino acids responsible for key γ-γ interactions. Our free energy decomposition data from converting a compendium of amino acid residues identified an array of hotspot amino acids. A subset of such mutants can be expressed in vivo in living yeast. Because γTuRC is important for the growth of yeast, we could test whether this subset of the hotspot mutations support growth of yeast. Consistent with our model, γ-tubulin mutants that fall into our identified hotspot do not support yeast growth.

Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide.

PubMed

Parker, Trent M; Hohenstein, Edward G; Parrish, Robert M; Hud, Nicholas V; Sherrill, C David

2013-01-30

Symmetry-adapted perturbation theory (SAPT) is applied to pairs of hydrogen-bonded nucleobases to obtain the energetic components of base stacking (electrostatic, exchange-repulsion, induction/polarization, and London dispersion interactions) and how they vary as a function of the helical parameters Rise, Twist, and Slide. Computed average values of Rise and Twist agree well with experimental data for B-form DNA from the Nucleic Acids Database, even though the model computations omitted the backbone atoms (suggesting that the backbone in B-form DNA is compatible with having the bases adopt their ideal stacking geometries). London dispersion forces are the most important attractive component in base stacking, followed by electrostatic interactions. At values of Rise typical of those in DNA (3.36 Å), the electrostatic contribution is nearly always attractive, providing further evidence for the importance of charge-penetration effects in π-π interactions (a term neglected in classical force fields). Comparison of the computed stacking energies with those from model complexes made of the "parent" nucleobases purine and 2-pyrimidone indicates that chemical substituents in DNA and RNA account for 20-40% of the base-stacking energy. A lack of correspondence between the SAPT results and experiment for Slide in RNA base-pair steps suggests that the backbone plays a larger role in determining stacking geometries in RNA than in B-form DNA. In comparisons of base-pair steps with thymine versus uracil, the thymine methyl group tends to enhance the strength of the stacking interaction through a combination of dispersion and electrosatic interactions.

Spin-orbit configuration interaction calculation of the potential energy curves of iodine oxide

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

Roszak, S.; Krauss, M.; Alekseyev, A.B.

2000-04-06

An ab initio configuration interaction (CI) study including spin-orbit coupling is carried out for the ground and excited states of the IO radical by employing relativistic effective core potentials. The computed spectroscopic constants are in good agreement with available experimental data, with some tendency to underestimate the strength of bonding. The first excited state, a{sup 4}{Sigma}{sup {minus}}, which has not yet been observed experimentally, is predicted to be bound by 30.1 kJ/mol and to have a significantly larger equilibrium distance than the ground state. It is split by spin-orbit interaction into 1/2 and 3/2 components, with the 1/2 component beingmore » the lower one with a calculated spin-orbit splitting of 210 cm{sup {minus}1}. The most interesting state in the low-energy IO spectrum, A{sub 1}{sup 2}{Pi}{sub 3/2}, is shown to be predissociated due to interaction with a number of repulsive electronic states. Predissociation of the A{sup 1}, {nu}{prime} = 0, 1 vibrational levels is attributed to a fairly weak spin-orbit coupling with the {sup 2}{Delta}{sub 3/2} state, while rotationally dependent predissociation of the {nu}{prime} = 2 level is explained by the coupling with the 1/2(III) state having mainly {sup 2}{Sigma}{sup {minus}} character. Strong predissociation of the {nu}{prime} {ge} 4 levels is attributed to interaction with the higher-lying {Omega} = 3/2 states, with predominantly {sup 4}{Sigma}{sup +} and {sup 4}{Delta} origin.« less

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

NASA Astrophysics Data System (ADS)

Liu, B.; McLean, A. D.

1989-08-01

We report the LM-2 helium dimer interaction potential, from helium separations of 1.6 Å to dissociation, obtained by careful convergence studies with respect to configuration space, through a sequence of interacting correlated fragment (ICF) wave functions, and with respect to the primitive Slater-type basis used for orbital expansion. Parameters of the LM-2 potential are re=2.969 Å, rm=2.642 Å, and De=10.94 K, in near complete agreement with those of the best experimental potential of Aziz, McCourt, and Wong [Mol. Phys. 61, 1487 (1987)], which are re=2.963 Å, rm=2.637 Å, and De=10.95 K. The computationally estimated accuracy of each point on the potential is given; at re it is 0.03 K. Extrapolation procedures used to produce the LM-2 potential make use of the orbital basis inconsistency (OBI) and configuration base inconsistency (CBI) adjustments to separated fragment energies when computing the interaction energy. These components of basis set superposition error (BSSE) are given a full discussion.

Measuring ECS Interaction with Biomembranes.

PubMed

Angelucci, Clotilde B; Sabatucci, Annalaura; Dainese, Enrico

2016-01-01

Understanding the correct interaction among the different components of the endocannabinoid system (ECS) is fundamental for a proper assessment of the function of endocannabinoids (eCBs) as signaling molecules. The knowledge of how membrane environment is able to modulate intracellular trafficking of eCBs and their interacting proteins holds a huge potential in unraveling new mechanisms of ECS modulation.Here, fluorescence resonance energy transfer (FRET) technique is applied to measure the binding affinity of ECS proteins to model membranes (i.e., large unilamellar vesicles, LUVs). In particular, we describe in details the paradigmatic example of the interaction of recombinant rat FAAH-ΔTM with LUVs constituted by 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC).

Leveraging Human-environment Systems in Residential Buildings for Aggregate Energy Efficiency and Sustainability

NASA Astrophysics Data System (ADS)

Xu, Xiaoqi

Reducing the energy consumed in the built environment is a key objective in many sustainability initiatives. Existing energy saving methods have consisted of physical interventions to buildings and/or behavioral modifications of occupants. However, such methods may not only suffer from their own disadvantages, e.g. high cost and transient effect, but also lose aggregate energy saving potential due to the oftentimes-associated single-building-focused view and an isolated examination of occupant behaviors. This dissertation attempts to overcome the limitations of traditional energy saving research and practical approaches, and enhance residential building energy efficiency and sustainability by proposing innovative energy strategies from a holistic perspective of the aggregate human-environment systems. This holistic perspective features: (1) viewing buildings as mutual influences in the built environment, (2) leveraging both the individual and contextualized social aspects of occupant behaviors, and (3) incorporating interactions between the built environment and human behaviors. First, I integrate three interlinked components: buildings, residents, and the surrounding neighborhood, and quantify the potential energy savings to be gained from renovating buildings at the inter-building level and leveraging neighborhood-contextualized occupant social networks. Following the confirmation of both the inter-building effect among buildings and occupants' interpersonal influence on energy conservation, I extend the research further by examining the synergy that may exist at the intersection between these "engineered" building networks and "social" peer networks, focusing specifically on the additional energy saving potential that could result from interactions between the two components. Finally, I seek to reach an alignment of the human and building environment subsystems by matching the thermostat preferences of each household with the thermal conditions within their apartment, and develop the Energy Saving Alignment Strategy to be considered in public housing assignment policy. This strategy and the inter-building level energy management strategies developed in my preceding research possess large-scale cost-effectiveness and may engender long-lasting influence compared with existing energy saving approaches. Building from the holistic framework of coupled human-environment systems, the findings of this research will advance knowledge of energy efficiency in the built environment and lead to the development of novel strategies to conserve energy in residential buildings.

Cosmic ray energy spectrum measurement with the Antarctic Muon and Neutrino Detector Array (AMANDA)

NASA Astrophysics Data System (ADS)

Chirkin, Dmitry Aleksandrovich

AMANDA-II is a neutrino telescope composed of 677 optical sensors organized along 19 strings buried deep in the Antarctic ice cap. It is designed to detect Cherenkov light produced by cosmic-ray- and neutrino-induced charged leptons. The majority of events recorded by AMANDA-II are caused by muons which are produced in the atmosphere by high-energy cosmic rays. The leading uncertainties in simulating such events come from the choice of the high-energy model used to describe the first interaction of the cosmic rays, uncertainties in our knowledge and implementation of the ice properties at the depth of the detector, and individual optical module sensitivities. Contributions from uncertainties in the atmospheric conditions and muon cross sections in ice are smaller. The downgoing muon simulation was substantially improved by using the extensive air shower generator CORSIKA to describe the shower development in the atmosphere, and by writing a new software package for the muon propagation (MMC), which reduced computational and algorithm errors below the level of uncertainties of the muon cross sections in ice. A method was developed that resulted in a flux measurement of cosmic rays with energies 1.5--200 TeV per nucleon (95% of primaries causing low-multiplicity events in AMANDA-II have energies in this range) independent of ice model and optical module sensitivities. Predictions of six commonly used high-energy interaction models (QGSJET, VENUS, NEXUS, DPMJET, HDPM, and SIBYLL) are compared to data. The best agreement with direct measurements is achieved with QGSJET, VENUS, and NEXUS. Assuming a power-law energy spectrum (phi0,i · E -gammai) for cosmic-ray components from hydrogen to iron (i = H,..., Fe) and their mass distribution according to Wiebel-South (Wiebel-South & Biermann, 1999), phi 0,i and gammai were corrected to achieve the best description of the data. For the hydrogen component, values of phi0,H = 0.106 +/- 0.007 m-2 sr-1s-1TeV-1 , gammaH = 2.70 +/- 0.02 are obtained. For the South Pole, a vertical muon flux at 1 TeV of (1.05 +/- 0.07) · 10 -10 cm-2 sr-1s -1GeV-1 is obtained (for all interaction models), and the fitted spectral index is 2.66 +/- 0.02 (for QGSJET, VENUS, and NEXUS). The difference in the predicted value of the spectral index gamma between high-energy interaction models is as much as 0.1, which is explained by the difference in the observed muon multiplicity at the depth of the detector in data simulated with different interaction models.

A strategy for tissue self-organization that is robust to cellular heterogeneity and plasticity.

PubMed

Cerchiari, Alec E; Garbe, James C; Jee, Noel Y; Todhunter, Michael E; Broaders, Kyle E; Peehl, Donna M; Desai, Tejal A; LaBarge, Mark A; Thomson, Matthew; Gartner, Zev J

2015-02-17

Developing tissues contain motile populations of cells that can self-organize into spatially ordered tissues based on differences in their interfacial surface energies. However, it is unclear how self-organization by this mechanism remains robust when interfacial energies become heterogeneous in either time or space. The ducts and acini of the human mammary gland are prototypical heterogeneous and dynamic tissues comprising two concentrically arranged cell types. To investigate the consequences of cellular heterogeneity and plasticity on cell positioning in the mammary gland, we reconstituted its self-organization from aggregates of primary cells in vitro. We find that self-organization is dominated by the interfacial energy of the tissue-ECM boundary, rather than by differential homo- and heterotypic energies of cell-cell interaction. Surprisingly, interactions with the tissue-ECM boundary are binary, in that only one cell type interacts appreciably with the boundary. Using mathematical modeling and cell-type-specific knockdown of key regulators of cell-cell cohesion, we show that this strategy of self-organization is robust to severe perturbations affecting cell-cell contact formation. We also find that this mechanism of self-organization is conserved in the human prostate. Therefore, a binary interfacial interaction with the tissue boundary provides a flexible and generalizable strategy for forming and maintaining the structure of two-component tissues that exhibit abundant heterogeneity and plasticity. Our model also predicts that mutations affecting binary cell-ECM interactions are catastrophic and could contribute to loss of tissue architecture in diseases such as breast cancer.

Two decision-support tools for assessing the potential effects of energy development on hydrologic resources as part of the Energy and Environment in the Rocky Mountain Area interactive energy atlas

USGS Publications Warehouse

Linard, Joshua I.; Matherne, Anne Marie; Leib, Kenneth J.; Carr, Natasha B.; Diffendorfer, James E.; Hawkins, Sarah J.; Latysh, Natalie; Ignizio, Drew A.; Babel, Nils C.

2014-01-01

The U.S. Geological Survey project—Energy and Environment in the Rocky Mountain Area (EERMA)—has developed a set of virtual tools in the form of an online interactive energy atlas for Colorado and New Mexico to facilitate access to geospatial data related to energy resources, energy infrastructure, and natural resources that may be affected by energy development. The interactive energy atlas currently (2014) consists of three components: (1) a series of interactive maps; (2) downloadable geospatial datasets; and (3) decison-support tools, including two maps related to hydrologic resources discussed in this report. The hydrologic-resource maps can be used to examine the potential effects of energy development on hydrologic resources with respect to (1) groundwater vulnerability, by using the depth to water, recharge, aquifer media, soil media, topography, impact of the vadose zone, and hydraulic conductivity of the aquifer (DRASTIC) model, and (2) landscape erosion potential, by using the revised universal soil loss equation (RUSLE). The DRASTIC aquifer vulnerability index value for the two-State area ranges from 48 to 199. Higher values, indicating greater relative aquifer vulnerability, are centered in south-central Colorado, areas in southeastern New Mexico, and along riparian corridors in both States—all areas where the water table is relatively close to the land surface and the aquifer is more susceptible to surface influences. As calculated by the RUSLE model, potential mean annual erosion, as soil loss in units of tons per acre per year, ranges from 0 to 12,576 over the two-State area. The RUSLE model calculated low erosion potential over most of Colorado and New Mexico, with predictions of highest erosion potential largely confined to areas of mountains or escarpments. An example is presented of how a fully interactive RUSLE model could be further used as a decision-support tool to evaluate the potential hydrologic effects of energy development on a site-specific basis and to explore the effectiveness of various mitigation practices.

Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

NASA Astrophysics Data System (ADS)

Sancho-García, J. C.; Aragó, J.; Ortí, E.; Olivier, Y.

2013-05-01

The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sublimation energy, how modern quantum-chemical methods are able to calculate this cohesive energy taking into account all the interactions between occurring dimers in both first-and second-shells. These include both O(N6)- and O(N5)-scaling methods, Local Pair Natural Orbital-parameterized Coupled-Cluster Single and Double, and Spin-Component-Scaled-Møller-Plesset perturbation theory at second-order, respectively, as well as the most modern family of conceived density functionals: double-hybrid expressions in several variants (B2-PLYP, mPW2-PLYP, PWPB95) with customized dispersion corrections (-D3 and -NL). All-in-all, it is shown that these methods behave very accurately producing errors in the 1-2 kJ/mol range with respect to the experimental value taken into account the experimental uncertainty. These methods are thus confirmed as excellent tools for studying all kinds of interactions in chemical systems.

Evolution of density and velocity profiles of dark matter and dark energy in spherical voids

NASA Astrophysics Data System (ADS)

Novosyadlyj, Bohdan; Tsizh, Maksym; Kulinich, Yurij

2017-02-01

We analyse the evolution of cosmological perturbations which leads to the formation of large isolated voids in the Universe. We assume that initial perturbations are spherical and all components of the Universe (radiation, matter and dark energy) are continuous media with ideal fluid energy-momentum tensors, which interact only gravitationally. Equations of the evolution of perturbations for every component in the comoving to cosmological background reference frame are obtained from equations of energy and momentum conservation and Einstein's ones and are integrated numerically. Initial conditions are set at the early stage of evolution in the radiation-dominated epoch, when the scale of perturbation is much larger than the particle horizon. Results show how the profiles of density and velocity of matter and dark energy are formed and how they depend on parameters of dark energy and initial conditions. In particular, it is shown that final matter density and velocity amplitudes change within range ˜4-7 per cent when the value of equation-of-state parameter of dark energy w vary in the range from -0.8 to -1.2, and change within ˜1 per cent only when the value of effective sound speed of dark energy vary over all allowable range of its values.

On the physics of frequency-domain controlled source electromagnetics in shallow water. 1: isotropic conductivity

NASA Astrophysics Data System (ADS)

Chave, Alan D.; Everett, Mark E.; Mattsson, Johan; Boon, James; Midgley, Jonathan

2017-02-01

In recent years, marine controlled source electromagnetics (CSEM) has found increasing use in hydrocarbon exploration due to its ability to detect thin resistive zones beneath the seafloor. It is the purpose of this paper to evaluate the physics of CSEM for an ocean whose electrical thickness is comparable to or much thinner than that of the overburden using the in-line configuration through examination of the elliptically polarized seafloor electric field, the time-averaged energy flow depicted by the real part of the complex Poynting vector, energy dissipation through Joule heating and the Fréchet derivatives of the seafloor field with respect to the subseafloor conductivity that is assumed to be isotropic. The deep water (ocean layer electrically much thicker than the overburden) seafloor EM response for a model containing a resistive reservoir layer has a greater amplitude and reduced phase as a function of offset compared to that for a half-space, or a stronger and faster response. For an ocean whose electrical thickness is comparable to or much smaller than that of the overburden, the electric field displays a greater amplitude and reduced phase at small offsets, shifting to a stronger amplitude and increased phase at intermediate offsets and a weaker amplitude and enhanced phase at long offsets, or a stronger and faster response that first changes to stronger and slower, and then transitions to weaker and slower. These transitions can be understood by visualizing the energy flow throughout the structure caused by the competing influences of the dipole source and guided energy flow in the reservoir layer, and the air interaction caused by coupling of the entire subseafloor resistivity structure with the sea surface. A stronger and faster response occurs when guided energy flow is dominant, while a weaker and slower response occurs when the air interaction is dominant. However, at intermediate offsets for some models, the air interaction can partially or fully reverse the direction of energy flux in the reservoir layer toward rather than away from the source, resulting in a stronger and slower response. The Fréchet derivatives are dominated by preferential sensitivity to the reservoir layer conductivity for all water depths except at high frequencies, but also display a shift with offset from the galvanic to the inductive mode in the underburden and overburden due to the interplay of guided energy flow and the air interaction. This means that the sensitivity to the horizontal conductivity is almost as strong as to the vertical component in the shallow parts of the subsurface, and in fact is stronger than the vertical sensitivity deeper down. However, the sensitivity to horizontal conductivity is still weak compared to the vertical component within thin resistive regions. The horizontal sensitivity is gradually decreased when the water becomes deep. These observations in part explain the success of shallow towed CSEM using only measurements of the in-line component of the electric field.

The muon component in extensive air showers and new p+C data in fixed target experiments

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

Meurer, C.; Bluemer, J.; Engel, R.

2007-03-19

One of the most promising approaches to determine the energy spectrum and composition of the cosmic rays with energies above 1015 eV is the measurement of the number of electrons and muons produced in extensive air showers (EAS). Therefore simulation of air showers using electromagnetic and hadronic interaction models are necessary. These simulations show uncertainties which come mainly from hadronic interaction models. One aim of this work is to specify the low energy hadronic interactions which are important for the muon production in EAS. Therefore we simulate extensive air showers with a modified version of the simulation package CORSIKA. Inmore » particular we investigate in detail the energy and the phase space regions of secondary particle production, which are most important for muon production. This phase space region is covered by fixed target experiments at CERN. In the second part of this work we present preliminary momentum spectra of secondary {pi}+ and {pi}- in p+C collisions at 12 GeV/c measured with the HARP spectrometer at the PS accelerator at CERN. In addition we use the new p+C NA49 data at 158 GeV/c to check the reliability of hadronic interaction models for muon production in EAS. Finally, possibilities to measure relevant quantities of hadron production in existing and planned accelerator experiments are discussed.« less

SUPRATHERMAL ELECTRON STRAHL WIDTHS IN THE PRESENCE OF NARROW-BAND WHISTLER WAVES IN THE SOLAR WIND

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

Kajdič, P.; Alexandrova, O.; Maksimovic, M.

2016-12-20

We perform the first statistical study of the effects of the interaction of suprathermal electrons with narrow-band whistler mode waves in the solar wind (SW). We show that this interaction does occur and that it is associated with enhanced widths of the so-called strahl component. The latter is directed along the interplanetary magnetic field away from the Sun. We do the study by comparing the strahl pitch angle widths in the SW at 1 AU in the absence of large scale discontinuities and transient structures, such as interplanetary shocks, interplanetary coronal mass ejections, stream interaction regions, etc. during times whenmore » the whistler mode waves were present and when they were absent. This is done by using the data from two Cluster instruments: Spatio Temporal Analysis of Field Fluctuations experiment (STAFF) data in the frequency range between ∼0.1 and ∼200 Hz were used for determining the wave properties and Plasma Electron And Current Experiment (PEACE) data sets at 12 central energies between ∼57 eV (equivalent to ∼10 typical electron thermal energies in the SW, E{sub T}) and ∼676 eV (∼113 E{sub T}) for pitch angle measurements. Statistical analysis shows that, during the intervals with the whistler waves, the strahl component on average exhibits pitch angle widths between 2° and 12° larger than during the intervals when these waves are not present. The largest difference is obtained for the electron central energy of ∼344 eV (∼57 ET).« less

Comparisons of angularly and spectrally resolved Bremsstrahlung measurements to two-dimensional multi-stage simulations of short-pulse laser-plasma interactions

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

Chen, C. D.; Kemp, A. J.; Pérez, F.

2013-05-15

A 2-D multi-stage simulation model incorporating realistic laser conditions and a fully resolved electron distribution handoff has been developed and compared to angularly and spectrally resolved Bremsstrahlung measurements from high-Z planar targets. For near-normal incidence and 0.5-1 × 10{sup 20} W/cm{sup 2} intensity, particle-in-cell (PIC) simulations predict the existence of a high energy electron component consistently directed away from the laser axis, in contrast with previous expectations for oblique irradiation. Measurements of the angular distribution are consistent with a high energy component when directed along the PIC predicted direction, as opposed to between the target normal and laser axis asmore » previously measured.« less

The KASCADE-Grande Experiment

NASA Astrophysics Data System (ADS)

de Souza, V.; Apel, W. D.; Arteaga, J. C.; Badea, F.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Brüggemann, M.; Buchholz, P.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuhrmann, D.; Ghia, P. L.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Kickelbick, D.; Klages, H. O.; Kolotaev, Y.; Łuczak, P.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Mitrica, B.; Morello, C.; Navarra, G.; Nehls, S.; Oehlschläger, J.; Ostapchenko, S.; Over, S.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schröder, F.; Sima, O.; Stümpert, M.; Toma, G.; Trinchero, G. C.; Ulrich, H.; van Buren, J.; Walkowiak, W.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

2009-04-01

KASCADE-Grande is a multi-component detector located at Karlsruhe, Germany. It was optimized to measure cosmic ray air showers with energies between 5×1016 and 1018 eV. Its capabilities are based on the use of several techniques to measure the electromagnetic and muon components of the shower in an independent way which allows a direct comparison to hadronic interaction models and a good estimation of the primary cosmic ray composition. In this paper, we present the status of the experiment, an update of the data analysis and the latest results.

Electronic energy transfer: Localized operator partitioning of electronic energy in composite quantum systems

NASA Astrophysics Data System (ADS)

Khan, Yaser; Brumer, Paul

2012-11-01

A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of electronic energy transfer in arbitrarily coupled quantum systems. In particular, the decomposition scheme can be applied to molecular components that are strongly interacting (with significant orbital overlap) as well as to isolated fragments. The result defines a consistent electronic energy at all internuclear distances, including the case of separated fragments, and reduces to the well-known Förster and Dexter results in their respective limits. Numerical calculations of coherent energy and charge transfer dynamics in simple model systems are presented and the effect of collisionally induced decoherence is examined.

Photoinduced Bandgap Renormalization and Exciton Binding Energy Reduction in WS2.

PubMed

Cunningham, Paul D; Hanbicki, Aubrey T; McCreary, Kathleen M; Jonker, Berend T

2017-12-26

Strong Coulomb attraction in monolayer transition metal dichalcogenides gives rise to tightly bound excitons and many-body interactions that dominate their optoelectronic properties. However, this Coulomb interaction can be screened through control of the surrounding dielectric environment as well as through applied voltage, which provides a potential means of tuning the bandgap, exciton binding energy, and emission wavelength. Here, we directly show that the bandgap and exciton binding energy can be optically tuned by means of the intensity of the incident light. Using transient absorption spectroscopy, we identify a sub-picosecond decay component in the excited-state dynamics of WS 2 that emerges for incident photon energies above the A-exciton resonance, which originates from a nonequilibrium population of charge carriers that form excitons as they cool. The generation of this charge-carrier population exhibits two distinct energy thresholds. The higher threshold is coincident with the onset of continuum states and therefore provides a direct optical means of determining both the bandgap and exciton binding energy. Using this technique, we observe a reduction in the exciton binding energy from 310 ± 30 to 220 ± 20 meV as the excitation density is increased from 3 × 10 11 to 1.2 × 10 12 photons/cm 2 . This reduction is due to dynamic dipolar screening of Coulomb interactions by excitons, which is the underlying physical process that initiates bandgap renormalization and leads to the insulator-metal transition in monolayer transition metal dichalcogenides.

Heliospheric current sheet and effects of its interaction with solar cosmic rays

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

Malova, H. V., E-mail: hmalova@yandex.ru; Popov, V. Yu.; Grigorenko, E. E.

2016-08-15

The effects of interaction of solar cosmic rays (SCRs) with the heliospheric current sheet (HCS) in the solar wind are analyzed. A self-consistent kinetic model of the HCS is developed in which ions with quasiadiabatic dynamics can present. The HCS is considered an equilibrium embedded current structure in which two main plasma species with different temperatures (the low-energy background plasma of the solar wind and the higher energy SCR component) contribute to the current. The obtained results are verified by comparing with the results of numerical simulations based on solving equations of motion by the particle tracing method in themore » given HCS magnetic field with allowance for SCR particles. It is shown that the HCS is a relatively thin multiscale current configuration embedded in a thicker plasma layer. In this case, as a rule, the shear (tangential to the sheet current) component of the magnetic field is present in the HCS. Taking into account high-energy SCR particles in the HCS can lead to a change of its configuration and the formation of a multiscale embedded structure. Parametric family of solutions is considered in which the current balance in the HCS is provided at different SCR temperatures and different densities of the high-energy plasma. The SCR densities are determined at which an appreciable (detectable by satellites) HCS thickening can occur. Possible applications of this modeling to explain experimental observations are discussed.« less

At a glance: cellular biology for engineers.

PubMed

Khoshmanesh, K; Kouzani, A Z; Nahavandi, S; Baratchi, S; Kanwar, J R

2008-10-01

Engineering contributions have played an important role in the rise and evolution of cellular biology. Engineering technologies have helped biologists to explore the living organisms at cellular and molecular levels, and have created new opportunities to tackle the unsolved biological problems. There is now a growing demand to further expand the role of engineering in cellular biology research. For an engineer to play an effective role in cellular biology, the first essential step is to understand the cells and their components. However, the stumbling block of this step is to comprehend the information given in the cellular biology literature because it best suits the readers with a biological background. This paper aims to overcome this bottleneck by describing the human cell components as micro-plants that form cells as micro-bio-factories. This concept can accelerate the engineers' comprehension of the subject. In this paper, first the structure and function of different cell components are described. In addition, the engineering attempts to mimic various cell components through numerical modelling or physical implementation are highlighted. Next, the interaction of different cell components that facilitate complicated chemical processes, such as energy generation and protein synthesis, are described. These complex interactions are translated into simple flow diagrams, generally used by engineers to represent multi-component processes.

Cosmic Ray Interactions in Shielding Materials

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

Aguayo Navarrete, Estanislao; Kouzes, Richard T.; Ankney, Austin S.

2011-09-08

This document provides a detailed study of materials used to shield against the hadronic particles from cosmic ray showers at Earth’s surface. This work was motivated by the need for a shield that minimizes activation of the enriched germanium during transport for the MAJORANA collaboration. The materials suitable for cosmic-ray shield design are materials such as lead and iron that will stop the primary protons, and materials like polyethylene, borated polyethylene, concrete and water that will stop the induced neutrons. The interaction of the different cosmic-ray components at ground level (protons, neutrons, muons) with their wide energy range (from kilo-electronmore » volts to giga-electron volts) is a complex calculation. Monte Carlo calculations have proven to be a suitable tool for the simulation of nucleon transport, including hadron interactions and radioactive isotope production. The industry standard Monte Carlo simulation tool, Geant4, was used for this study. The result of this study is the assertion that activation at Earth’s surface is a result of the neutronic and protonic components of the cosmic-ray shower. The best material to shield against these cosmic-ray components is iron, which has the best combination of primary shielding and minimal secondary neutron production.« less

Saturation-resolved-fluorescence spectroscopy of Cr3+:mullite glass ceramic

NASA Astrophysics Data System (ADS)

Liu, Huimin; Knutson, Robert; Yen, W. M.

1990-01-01

We present a saturation-based technique designed to isolate and uncouple individual components of inhomogeneously broadened spectra that are simultaneously coupled to each other through spectral overlap and energy-transfer interactions. We have termed the technique saturation-resolved-fluorescence spectroscopy; we demonstrate its usefulness in deconvoluting the complex spectra of Cr3+:mullite glass ceramic.

Redox-active Hybrid Materials for Pseudocapacitive Energy Storage

NASA Astrophysics Data System (ADS)

Boota, Muhammad

Organic-inorganic hybrid materials show a great promise for the purpose of manufacturing high performance electrode materials for electrochemical energy storage systems and beyond. Molecular level combination of two best suited components in a hybrid material leads to new or sometimes exceptional sets of physical, chemical, mechanical and electrochemical properties that makes them attractive for broad ranges of applications. Recently, there has been growing interest in producing redox-active hybrid nanomaterials for energy storage applications where generally the organic component provides high redox capacitance and the inorganic component offers high conductivity and robust support. While organic-inorganic hybrid materials offer tremendous opportunities for electrochemical energy storage applications, the task of matching the right organic material out of hundreds of natural and nearly unlimited synthetic organic molecules to appropriate nanostructured inorganic support hampers their electrochemical energy storage applications. We aim to present the recent development of redox-active hybrid materials for pseudocapacitive energy storage. We will show the impact of combination of suitable organic materials with distinct carbon nanostructures and/or highly conductive metal carbides (MXenes) on conductivity, charge storage performance, and cyclability. Combined experimental and molecular simulation results will be discussed to shed light on the interfacial organic-inorganic interactions, pseudocapacitive charge storage mechanisms, and likely orientations of organic molecules on conductive supports. Later, the concept of all-pseudocapacitive organic-inorganic asymmetric supercapacitors will be highlighted which open up new avenues for developing inexpensive, sustainable, and high energy density aqueous supercapacitors. Lastly, future challenges and opportunities to further tailor the redox-active hybrids will be highlighted.

Nucleon-deuteron scattering with the JISP16 potential

NASA Astrophysics Data System (ADS)

Skibiński, R.; Golak, J.; Topolnicki, K.; Witała, H.; Volkotrub, Yu.; Kamada, H.; Shirokov, A. M.; Okamoto, R.; Suzuki, K.; Vary, J. P.

2018-01-01

The nucleon-nucleon J -matrix inverse scattering potential JISP16 is applied to elastic nucleon-deuteron scattering and the deuteron breakup process at the laboratory nucleon energies up to 135 MeV. The formalism of the Faddeev equations is used to obtain three-nucleon scattering states. We compare predictions based on the JISP16 force with data and with results based on various two-body interactions, including the CD Bonn, the Argonne AV18, the chiral force with the semilocal regularization at the fifth order of the chiral expansion and with low-momentum interactions obtained from the CD Bonn force as well as with the predictions from the combination of the AV18 NN interaction and the Urbana IX 3 N force. JISP16 provides a satisfactory description of some observables at low energies but strong deviations from data as well as from standard and chiral potential predictions with increasing energy. However, there are also polarization observables at low energies for which the JISP16 predictions differ from those based on the other forces by a factor of two. The reason for such a behavior can be traced back to the P -wave components of the JISP16 force. At higher energies the deviations can be enhanced by an interference with higher partial waves and by the properties of the JISP16 deuteron wave function. In addition, we compare the energy and angular dependence of predictions based on the JISP16 force with the results of the low-momentum interactions obtained with different values of the momentum cutoff parameter. We found that such low-momentum forces can be employed to interpret the nucleon-deuteron elastic scattering data only below some specific energy which depends on the cutoff parameter. Since JISP16 is defined in a finite oscillator basis, it has properties similar to low momentum interactions and its application to the description of nucleon-deuteron scattering data is limited to a low momentum transfer region.

FOSSIL2 energy policy model documentation: generic structures of the FOSSIL2 model

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

None

1980-10-01

This report discusses the structure, derivations, assumptions, and mathematical formulation of the FOSSIL2 model. Each major facet of the model - supply/demand interactions, industry financing, and production - has been designed to parallel closely the actual cause/effect relationships determining the behavior of the United States energy system. The data base for the FOSSIL2 program is large. When possible, all data were obtained from sources well known to experts in the energy field. Cost and resource estimates are based on DOE data whenever possible. This report presents the FOSSIL2 model at several levels. In Volume I, an overview of the basicmore » structures, assumptions, and behavior of the FOSSIL2 model is presented so that the reader can understand the results of various policy tests. The discussion covers the three major building blocks, or generic structures, used to construct the model: supply/demand balance; finance and capital formation; and energy production. These structures reflect the components and interactions of the major processes within each energy industry that directly affect the dynamics of fuel supply, demand, and price within the energy system as a whole.« less

Handheld CZT radiation detector

DOEpatents

Murray, William S.; Butterfield, Kenneth B.; Baird, William

2004-08-24

A handheld CZT radiation detector having a CZT gamma-ray sensor, a multichannel analyzer, a fuzzy-logic component, and a display component is disclosed. The CZT gamma-ray sensor may be a coplanar grid CZT gamma-ray sensor, which provides high-quality gamma-ray analysis at a wide range of operating temperatures. The multichannel analyzer categorizes pulses produce by the CZT gamma-ray sensor into channels (discrete energy levels), resulting in pulse height data. The fuzzy-logic component analyzes the pulse height data and produces a ranked listing of radioisotopes. The fuzzy-logic component is flexible and well-suited to in-field analysis of radioisotopes. The display component may be a personal data assistant, which provides a user-friendly method of interacting with the detector. In addition, the radiation detector may be equipped with a neutron sensor to provide an enhanced mechanism of sensing radioactive materials.

Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Sobolewski, Emil; Scheraga, Harold A

2011-05-19

A new model of side-chain-side-chain interactions for charged side-chains of amino acids, to be used in the UNRES force-field, has been developed, in which a side chain consists of a nonpolar and a charged site. The interaction energy between the nonpolar sites is composed of a Gay-Berne and a cavity term; the interaction energy between the charged sites consists of a Lennard-Jones term, a Coulombic term, a generalized-Born term, and a cavity term, while the interaction energy between the nonpolar and charged sites is composed of a Gay-Berne and a polarization term. We parametrized the energy function for the models of all six pairs of natural like-charged amino-acid side chains, namely propionate-propionate (for the aspartic acid-aspartic acid pair), butyrate-butyrate (for the glutamic acid-glutamic acid pair), propionate-butyrate (for the aspartic acid-glutamic acid pair), pentylamine cation-pentylamine cation (for the lysine-lysine pair), 1-butylguanidine cation-1-butylguanidine cation (for the arginine-arginine pair), and pentylamine cation-1-butylguanidine cation (for the lysine-arginine pair). By using umbrella-sampling molecular dynamics simulations in explicit TIP3P water, we determined the potentials of mean force of the above-mentioned pairs as functions of distance and orientation and fitted analytical expressions to them. The positions and depths of the contact minima and the positions and heights of the desolvation maxima, including their dependence on the orientation of the molecules were well represented by analytical expressions for all systems. The values of the parameters of all the energy components are physically reasonable, which justifies use of such potentials in coarse-grain protein-folding simulations. © 2011 American Chemical Society

Monitoring Wind Turbine Loading Using Power Converter Signals

NASA Astrophysics Data System (ADS)

Rieg, C. A.; Smith, C. J.; Crabtree, C. J.

2016-09-01

The ability to detect faults and predict loads on a wind turbine drivetrain's mechanical components cost-effectively is critical to making the cost of wind energy competitive. In order to investigate whether this is possible using the readily available power converter current signals, an existing permanent magnet synchronous generator based wind energy conversion system computer model was modified to include a grid-side converter (GSC) for an improved converter model and a gearbox. The GSC maintains a constant DC link voltage via vector control. The gearbox was modelled as a 3-mass model to allow faults to be included. Gusts and gearbox faults were introduced to investigate the ability of the machine side converter (MSC) current (I q) to detect and quantify loads on the mechanical components. In this model, gearbox faults were not detectable in the I q signal due to shaft stiffness and damping interaction. However, a model that predicts the load change on mechanical wind turbine components using I q was developed and verified using synthetic and real wind data.

Radiation effects in accelerator components

NASA Astrophysics Data System (ADS)

Borden, M. J.

1995-05-01

A review of basic radiation effects is presented. The fundamental definitions of radioactivity are given for alpha, beta, positron decay, gamma-ray emission and electron capture. The interaction of neutrons with material is covered including: absorption through radiative capture, neutron-proton interaction, alpha particle emission, neutron-multi-neutron reactions and fission. Basic equations defining inelastic and elastic scattering are presented with examples of neutron energy loss per collision for several elements. Photon interactions are considered for gamma-rays and x-rays. Photoelectric collisions, the Compton effect and pair production are reviewed. Electron-proton interactions are discussed with emphasis placed on defect production. Basic displacement damage mechanisms for photon and particle interaction are presented. Several examples of radiation effects to plastics, electronics and ceramics are presented. Extended references are given for each example.

Impact of Interactive Energy-Balance Modeling on Student Learning in a Core-Curriculum Earth Science Course

NASA Astrophysics Data System (ADS)

Mandock, R. L.

2008-12-01

An interactive instructional module has been developed to study energy balance at the earth's surface. The module uses a graphical interface to model each of the major energy components involved in the partitioning of energy at this surface: net radiation, sensible and latent heat fluxes, ground heat flux, heat storage, anthropogenic heat, and advective heat transport. The graphical interface consists of an energy-balance diagram composed of sky elements, a line or box representing the air or sea surface, and arrows which indicate magnitude and direction of each of the energy fluxes. In April 2005 an energy-balance project and laboratory assignment were developed for a core-curriculum earth science course at Clark Atlanta University. The energy-balance project analyzes surface weather data from an assigned station of the Georgia Automated Environmental Monitoring Network (AEMN). The first part of the project requires the student to print two observations of the "Current Conditions" web page for the assigned station: one between the hours of midnight and 5:00 a.m., and the other between the hours of 3:00- 5:00 p.m. A satellite image of the southeastern United States must accompany each of these printouts. The second part of the project can be completed only after the student has modeled the 4 environmental scenarios taught in the energy-balance laboratory assignment. The student uses the energy-balance model to determine the energy-flux components for each of the printed weather conditions at the assigned station. On successful completion of the project, the student has become familiar with: (1) how weather observations can be used to constrain parameters in a microclimate model, (2) one common type of error in measurement made by weather sensors, (3) some of the uses and limitations of environmental models, and (4) fundamentals of the distribution of energy at the earth's surface. The project and laboratory assignment tie together many of the earth science concepts taught in the course: geology (soils), oceanography (surface mixed layer), and atmospheric science (meteorology of the lowest part of the atmosphere). Details of the project and its impact on student assessment tests and surveys will be presented.

Importance of Nutrients and Nutrient Metabolism on Human Health

PubMed Central

Chen, Yiheng; Michalak, Marek; Agellon, Luis B.

2018-01-01

Nutrition transition, which includes a change from consumption of traditional to modern diets that feature high-energy density and low nutrient diversity, is associated with acquired metabolic syndromes. The human diet is comprised of diverse components which include both nutrients, supplying the raw materials that drive multiple metabolic processes in every cell of the body, and non-nutrients. These components and their metabolites can also regulate gene expression and cellular function via a variety of mechanisms. Some of these components are beneficial while others have toxic effects. Studies have found that persistent disturbance of nutrient metabolism and/or energy homeostasis, caused by either nutrient deficiency or excess, induces cellular stress leading to metabolic dysregulation and tissue damage, and eventually to development of acquired metabolic syndromes. It is now evident that metabolism is influenced by extrinsic factors (e.g., food, xenobiotics, environment), intrinsic factors (e.g., sex, age, gene variations) as well as host/microbiota interaction, that together modify the risk for developing various acquired metabolic diseases. It is also becoming apparent that intake of diets with low-energy density but high in nutrient diversity may be the key to promoting and maintaining optimal health.

Proton Upset Monte Carlo Simulation

NASA Technical Reports Server (NTRS)

O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.

2009-01-01

The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.

Excitation spectrum of a mixture of two Bose gases confined in a ring potential with interaction asymmetry

NASA Astrophysics Data System (ADS)

Roussou, A.; Smyrnakis, J.; Magiropoulos, M.; Efremidis, N. K.; Kavoulakis, G. M.; Sandin, P.; Ögren, M.; Gulliksson, M.

2018-04-01

We study the rotational properties of a two-component Bose–Einstein condensed gas of distinguishable atoms which are confined in a ring potential using both the mean-field approximation, as well as the method of diagonalization of the many-body Hamiltonian. We demonstrate that the angular momentum may be given to the system either via single-particle, or ‘collective’ excitation. Furthermore, despite the complexity of this problem, under rather typical conditions the dispersion relation takes a remarkably simple and regular form. Finally, we argue that under certain conditions the dispersion relation is determined via collective excitation. The corresponding many-body state, which, in addition to the interaction energy minimizes also the kinetic energy, is dictated by elementary number theory.

Observation of magnetic excitons in LaCoO3

NASA Astrophysics Data System (ADS)

Giblin, S. R.; Terry, I.; Clark, S. J.; Prokscha, T.; Prabhakaran, D.; Boothroyd, A. T.; Wu, J.; Leighton, C.

2005-06-01

An impurity-driven magnetic phase transition has been investigated in LaCoO3 at temperatures below that of the thermally induced spin state transition of the Co3+ ion. We have discovered a saturating component of the magnetisation, which we attribute to previously unobserved interactions between magnetic excitons. These conclusions are confirmed by muon spin spectroscopy which indicates an ordering temperature of 50 K in both the transverse and zero-field configurations. Low-energy muon measurements demonstrate that the magnetic behaviour is independent of implantation energy and hence a property of the bulk of the material. The magnetic exciton formation is attributed to the interaction between electrons bound at oxygen vacancies and neighbouring cobalt ions, and is proposed as the precursor to the magneto-electronic phase separation recently observed in doped lanthanum cobaltite.

Sputtering of sulfur by kiloelectronvolt ions - Application to the magnetospheric plasma interaction with Io

NASA Technical Reports Server (NTRS)

Chrisey, D. B.; Johnson, R. E.; Phipps, J. A.; Mcgrath, M. A.; Boring, J. W.

1987-01-01

Accurate measurements of the yields, mass spectra, and energy spectra of ejected sulfur are presented based on vapor deposits of sulfur at temperatures and ion energies relevant to the plasma interaction with the surface of Io. The measured sputtering yields are much lower than previous estimates for room temperature sulfur films, but are comparable to previous measurements of low-temperature keV ion sputtering of SO2. Results suggest that if ions reach the surface of Io its atmosphere will have a nonnegligible sulfur component which is primarily S2. Comparison of injection rates determined for sulfur with those for SO2 indicates that injection from sulfur deposits contributes 13 percent to the total mass injection rate of about 2-3 x 10 to the 29th amu/sec.

Interaction Mechanisms of Cavitation Bubbles Induced by Spatially and Temporally Separated fs-Laser Pulses

PubMed Central

Tinne, Nadine; Kaune, Brigitte; Krüger, Alexander; Ripken, Tammo

2014-01-01

The emerging use of femtosecond lasers with high repetition rates in the MHz regime together with limited scan speed implies possible mutual optical and dynamical interaction effects of the individual cutting spots. In order to get more insight into the dynamics a time-resolved photographic analysis of the interaction of cavitation bubbles is presented. Particularly, we investigated the influence of fs-laser pulses and their resulting bubble dynamics with various spatial as well as temporal separations. Different time courses of characteristic interaction effects between the cavitation bubbles were observed depending on pulse energy and spatio-temporal pulse separation. These ranged from merely no interaction to the phenomena of strong water jet formation. Afterwards, the mechanisms are discussed regarding their impact on the medical application of effective tissue cutting lateral to the laser beam direction with best possible axial precision: the mechanical forces of photodisruption as well as the occurring water jet should have low axial extend and a preferably lateral priority. Furthermore, the overall efficiency of energy conversion into controlled mechanical impact should be maximized compared to the transmitted pulse energy and unwanted long range mechanical side effects, e.g. shock waves, axial jet components. In conclusion, these experimental results are of great importance for the prospective optimization of the ophthalmic surgical process with high-repetition rate fs-lasers. PMID:25502697

Magnetosheath-ionspheric plasma interactions in the cusp/cleft. 2: Mesoscale particle simulations

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Menietti, J. D.; Lin, C. S.

1993-01-01

Ionospheric plasma flowing out from the cusp can be an important source of plasma to the magnetosphere. One source of free energy that can drive this outflow is the injection of magnetosheath plasma into the cusp. Two-dimensional (three velocity) mesoscale particle simulations are used to investigate the particle dynamics in the cusp during southward interplanetary magnetic field. This mesoscale model self-consistently incorporates (1) global influences such as the convection of plasma across the cusp, the action of the mirror force, and the injection of the magnetosheath plasma, and (2) wave-particle interactions which produce the actual coupling between the magnetosheath and ionospheric plasmas. It is shown that, because the thermal speed of the electrons is higher than the bulk motion of the magnetosheath plasma, an upward current is formed on the equatorward edge of the injection region with return currents on either side. However, the poleward return currents are the stronger due to the convection and mirroring of many of the magnetosheath electrons. The electron distribution in this latter region evolves from upward directed streams to single-sided loss cones or possibly electron conics. The ion distribution also shows a variety of distinct features that are produced by spatial and/or temporal effects associated with varying convection patterns and wave-particle interactions. On the equatorward edge the distribution has a downflowing magnetosheath component and an upflowing cold ionospheric component due to continuous convection of ionospheric plasma into the region. In the center of the magnetosheath region, heating from the development of an ion-ion streaming instability causes the suppression of the cold ionospheric component and the formation of downward ionospheric streams. Further poleward there is velocity filtering of ions with low pitch angles, so that the magnetosheath ions develop a ring-beam distribution and the ensuing wave instabilities generate downward ionospheric conics. These downward ionospheric components are eventually turned by the mirror force, leading to the production of upward conics at elevated energies throughout the region.

Calculating the Motion and Direction of Flux Transfer Events with Cluster

NASA Technical Reports Server (NTRS)

Collado-Vega, Y. M.; Sibeck, D. G.

2012-01-01

For many years now, the interactions of the solar wind plasma with the Earth's magnetosphere has been one of the most important problems for Space Physics. It is very important that we understand these processes because the high-energy particles and also the solar wind energy that cross the magneto sphere could be responsible for serious damage to our technological systems. The solar wind is inherently a dynamic medium, and the particles interaction with the Earth's magnetosphere can be steady or unsteady. Unsteady interaction include transient processes like bursty magnetic reconnection. Flux Transfer Events (FTEs) are magnetopause signatures that usually occur during transient times of reconnection. They exhibit bipolar signatures in the normal component of the magnetic field. We use multi-point timing analysis to determine the orientation and motion of ux transfer events (FTEs) detected by the four Cluster spacecraft on the high-latitude dayside and flank magnetopause during 2002 and 2003. During these years, the distances between the Cluster spacecraft were greater than 1000 km, providing the tetrahedral configuration needed to select events and determine velocities. Each velocity and location will be examined in detail and compared to the velocities and locations determined by the predictions of the component and antiparallel reconnection models for event formation, orientation, motion, and acceleration for a wide range of spacecraft locations and solar wind conditions.

Exploring Earth's Magnetism and Northern lights in High School Classroom

NASA Astrophysics Data System (ADS)

Prakash, M.; Peticolas, L.

2008-05-01

Present studies are being conducted as a part of the outreach project entitled Geomagnetic Event Observation Network by Students (GEONS) to share excitement of the THEMIS (Time History of Events and Macro scale Interactions during Substorm) mission launched during February, 2007. The goal of this mission is to investigate the causality of events that lead to the explosive release of energy (derived from the Sun) stored in the Earth's magnetic field. The visible manifestation of the energy release is Aurora Borealis observed in the Northern hemisphere of the Earth. Inherent to understanding the root-cause of formation of spectacular aurora is the interaction between the Earth's magnetic field and the solar wind charged particles. To achieve this ambitious objective in a high school classroom, students conducted activities using the magnetic field of bar magnets, electromagnets, electromagnetic induction, and Lenz's Law. Following the fundamental understanding of these concepts, students acquired the necessary vocabulary and explored the various components of the interaction between the Earth's magnetic field and the solar wind charged particles. They were also familiarized with the general format in which THEMIS spacecraft data is displayed. In this presentation, we will address student's misconceptions, their struggle to make connections before they can appreciate "Big Idea" in terms of its components. Discussion will highlight the relationship between student understanding of new ideas and how these ideas connect with their prior knowledge.

Benchmark results for few-body hypernuclei

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

Ruffino, Fabrizio Ferrari; Lonardoni, Diego; Barnea, Nir

2017-03-16

Here, the Non-Symmetrized Hyperspherical Harmonics method (NSHH) is introduced in the hypernuclear sector and benchmarked with three different ab-initio methods, namely the Auxiliary Field Diffusion Monte Carlo method, the Faddeev–Yakubovsky approach and the Gaussian Expansion Method. Binding energies and hyperon separation energies of three- to five-body hypernuclei are calculated by employing the two-body ΛN component of the phenomenological Bodmer–Usmani potential, and a hyperon-nucleon interaction simulating the scattering phase shifts given by NSC97f. The range of applicability of the NSHH method is briefly discussed.

Laser-Induced Linear-Field Particle Acceleration in Free Space.

PubMed

Wong, Liang Jie; Hong, Kyung-Han; Carbajo, Sergio; Fallahi, Arya; Piot, Philippe; Soljačić, Marin; Joannopoulos, John D; Kärtner, Franz X; Kaminer, Ido

2017-09-11

Linear-field particle acceleration in free space (which is distinct from geometries like the linac that requires components in the vicinity of the particle) has been studied for over 20 years, and its ability to eventually produce high-quality, high energy multi-particle bunches has remained a subject of great interest. Arguments can certainly be made that linear-field particle acceleration in free space is very doubtful given that first-order electron-photon interactions are forbidden in free space. Nevertheless, we chose to develop an accurate and truly predictive theoretical formalism to explore this remote possibility when intense, few-cycle electromagnetic pulses are used in a computational experiment. The formalism includes exact treatment of Maxwell's equations and exact treatment of the interaction among the multiple individual particles at near and far field. Several surprising results emerge. We find that electrons interacting with intense laser pulses in free space are capable of gaining substantial amounts of energy that scale linearly with the field amplitude. For example, 30 keV electrons (2.5% energy spread) are accelerated to 61 MeV (0.5% spread) and to 205 MeV (0.25% spread) using 250 mJ and 2.5 J lasers respectively. These findings carry important implications for our understanding of ultrafast electron-photon interactions in strong fields.

Cooperative DNA Recognition Modulated by an Interplay between Protein-Protein Interactions and DNA-Mediated Allostery

PubMed Central

Merino, Felipe; Bouvier, Benjamin; Cojocaru, Vlad

2015-01-01

Highly specific transcriptional regulation depends on the cooperative association of transcription factors into enhanceosomes. Usually, their DNA-binding cooperativity originates from either direct interactions or DNA-mediated allostery. Here, we performed unbiased molecular simulations followed by simulations of protein-DNA unbinding and free energy profiling to study the cooperative DNA recognition by OCT4 and SOX2, key components of enhanceosomes in pluripotent cells. We found that SOX2 influences the orientation and dynamics of the DNA-bound configuration of OCT4. In addition SOX2 modifies the unbinding free energy profiles of both DNA-binding domains of OCT4, the POU specific and POU homeodomain, despite interacting directly only with the first. Thus, we demonstrate that the OCT4-SOX2 cooperativity is modulated by an interplay between protein-protein interactions and DNA-mediated allostery. Further, we estimated the change in OCT4-DNA binding free energy due to the cooperativity with SOX2, observed a good agreement with experimental measurements, and found that SOX2 affects the relative DNA-binding strength of the two OCT4 domains. Based on these findings, we propose that available interaction partners in different biological contexts modulate the DNA exploration routes of multi-domain transcription factors such as OCT4. We consider the OCT4-SOX2 cooperativity as a paradigm of how specificity of transcriptional regulation is achieved through concerted modulation of protein-DNA recognition by different types of interactions. PMID:26067358

Cooperative DNA Recognition Modulated by an Interplay between Protein-Protein Interactions and DNA-Mediated Allostery.

PubMed

Merino, Felipe; Bouvier, Benjamin; Cojocaru, Vlad

2015-06-01

Highly specific transcriptional regulation depends on the cooperative association of transcription factors into enhanceosomes. Usually, their DNA-binding cooperativity originates from either direct interactions or DNA-mediated allostery. Here, we performed unbiased molecular simulations followed by simulations of protein-DNA unbinding and free energy profiling to study the cooperative DNA recognition by OCT4 and SOX2, key components of enhanceosomes in pluripotent cells. We found that SOX2 influences the orientation and dynamics of the DNA-bound configuration of OCT4. In addition SOX2 modifies the unbinding free energy profiles of both DNA-binding domains of OCT4, the POU specific and POU homeodomain, despite interacting directly only with the first. Thus, we demonstrate that the OCT4-SOX2 cooperativity is modulated by an interplay between protein-protein interactions and DNA-mediated allostery. Further, we estimated the change in OCT4-DNA binding free energy due to the cooperativity with SOX2, observed a good agreement with experimental measurements, and found that SOX2 affects the relative DNA-binding strength of the two OCT4 domains. Based on these findings, we propose that available interaction partners in different biological contexts modulate the DNA exploration routes of multi-domain transcription factors such as OCT4. We consider the OCT4-SOX2 cooperativity as a paradigm of how specificity of transcriptional regulation is achieved through concerted modulation of protein-DNA recognition by different types of interactions.

Scale disparity and spectral transfer in anisotropic numerical turbulence

NASA Technical Reports Server (NTRS)

Zhou, YE; Yeung, P. K.; Brasseur, James G.

1994-01-01

To study the effect of cancellations within long-range interactions on local isotropy at the small scales, we calculate explicitly the degree of cancellation in distant interactions in the simulations of Yeung & Brasseur and Yeung, Brasseur & Wang using the single scale disparity parameter 's' developed by Zhou. In the simulations, initially isotropic simulated turbulence was subjected to coherent anisotropic forcing at the large scales and the smallest scales were found to become anisotropic as a consequence of direct large-small scale couplings. We find that the marginally distant interactions in the simulation do not cancel out under summation and that the development of small-scale anisotropy is indeed a direct consequence of the distant triadic group, as argued by Yeung, et. al. A reduction of anisotropy at later times occurs as a result of the isotropizing influences of more local energy-cascading triadic interactions. Nevertheless, the local-to-nonlocal triadic group persists as an isotropizing influence at later times. We find that, whereas long-range interactions, in general, contribute little to net energy transfer into or out of a high wavenumber shell k, the anisotropic transfer of component energy within the shell increases with increasing scale separations. These results are consistent with results by Zhou, and Brasseur & Wei, and suggest that the anisotropizing influences of long range interactions should persist to higher Reynolds numbers. The residual effect of the forced distant group in this low-Reynolds number simulation is found to be forward cascading, on average.

Breit interaction contribution to parity violating potentials in chiral molecules containing light nuclei.

PubMed

Berger, Robert

2008-10-21

The importance of the Breit interaction for an accurate prediction of parity violating energy differences between enantiomers is studied within electroweak quantum chemical frameworks. Besides two-electron orbit-orbit and spin-spin coupling contributions, the Breit interaction gives rise to the spin-other-orbit coupling term of the Breit-Pauli Hamiltonian. The present numerical study demonstrates that neglect of this latter term leads in hydrogen peroxide (H(2)O(2)) to relative deviations in the parity violating potential (V(pv)) by about 10%, whereas further relativistic corrections accounted for within a four-component Dirac-Hartree-Fock-Coulomb (DHFC) framework remain smaller, below 5%. Thus, the main source of discrepancy between previous one-component based (coupled perturbed) Hartree-Fock (HF) and four-component Dirac-Hartree-Fock results for parity violating potentials in H(2)O(2) is the neglect of the Breit contribution in DHFC. In heavier homologs of hydrogen peroxide the relative contribution of the spin-other-orbit coupling term to V(pv) decreases with increasing nuclear charge, whereas other relativistic effects become increasingly important. As shown for the H(2)X(2) (X = O,S,Se,Te,Po) series of molecules and for CHBrClF, to a good approximation these other relativistic influences on V(pv) can be accounted for in one-component based HF calculations with the help of relativistic enhancement factors proposed earlier in the theory of atomic parity violation.

Running vacuum cosmological models: linear scalar perturbations

NASA Astrophysics Data System (ADS)

Perico, E. L. D.; Tamayo, D. A.

2017-08-01

In cosmology, phenomenologically motivated expressions for running vacuum are commonly parameterized as linear functions typically denoted by Λ(H2) or Λ(R). Such models assume an equation of state for the vacuum given by bar PΛ = - bar rhoΛ, relating its background pressure bar PΛ with its mean energy density bar rhoΛ ≡ Λ/8πG. This equation of state suggests that the vacuum dynamics is due to an interaction with the matter content of the universe. Most of the approaches studying the observational impact of these models only consider the interaction between the vacuum and the transient dominant matter component of the universe. We extend such models by assuming that the running vacuum is the sum of independent contributions, namely bar rhoΛ = Σibar rhoΛi. Each Λ i vacuum component is associated and interacting with one of the i matter components in both the background and perturbation levels. We derive the evolution equations for the linear scalar vacuum and matter perturbations in those two scenarios, and identify the running vacuum imprints on the cosmic microwave background anisotropies as well as on the matter power spectrum. In the Λ(H2) scenario the vacuum is coupled with every matter component, whereas the Λ(R) description only leads to a coupling between vacuum and non-relativistic matter, producing different effects on the matter power spectrum.

Cosmic rays energy determination by radio emission registration method at frequency 30-35 MHz

NASA Astrophysics Data System (ADS)

Knurenko, S. P.; Petrov, I. S.

2017-11-01

The study of cosmic rays (CR) of ultrahigh energies first of all requires an estimate of the energy, the spectrum in terms of energies, masses, and the anisotropy of the arrival of primary particles. This can only be done by calculating the energies of all the secondary particles formed during the interaction of the primary particle with the nuclei of the air atoms [1]. First of all, this is the registration of Cherenkov and ionization radiation [2, 3]. According to model calculations, the loss of ionization of air by particles is spent up to 80% of the total energy of the primary particle [4]. The rest of the energy is spent on nuclear interactions of hadrons (nucleons) and is carried away by high-energy muons at sea level. In the hybrid registration of air showers, i.e. electron, muon, and Cherenkov components, we can empirically estimate the energy of the primary CR particle. Such a method has been developed and is being used to this day at the Yakutsk complex installation of the EAS. A detailed description of this method is given in [5, 6]. As an alternative to the energy balance method, we describe below the method of independent estimation of E0 obtained by measuring the radio emission of EAS at the frequency of 30-35 MHz at the Yakutsk array.

X-rays diagnostics of the hot electron energy distribution in the intense laser interaction with metal targets

NASA Astrophysics Data System (ADS)

Kostenko, O. F.; Andreev, N. E.; Rosmej, O. N.

2018-03-01

A two-temperature hot electron energy distribution has been revealed by modeling of bremsstrahlung emission, measured by the radiation attenuation and half-shade methods, and Kα emission from a massive silver cylinder irradiated by a subpicosecond s-polarized laser pulse with a peak intensity of about 2 × 1019 W/cm2. To deduce parameters of the hot electron spectrum, we have developed semi-analytical models of generation and measurements of the x-rays. The models are based on analytical expressions and tabulated data on electron stopping power as well as cross-sections of generation and absorption of the x-rays. The Kα emission from thin silver foils deposited on low-Z substrates, both conducting and nonconducting, has been used to verify the developed models and obtained hot electron spectrum. The obtained temperatures of the colder and hotter electron components are in agreement with the values predicted by kinetic simulations of the cone-guided approach to fast ignition [Chrisman et al., Phys. Plasmas 15, 056309 (2008)]. The temperature of the low-energy component of the accelerated electron spectrum is well below the ponderomotive scaling and Beg's law. We have obtained relatively low conversion efficiency of laser energy into the energy of hot electrons propagating through the solid target of about 2%. It is demonstrated that the assumption about a single-temperature hot electron energy distribution with the slope temperature described by the ponderomotive scaling relationship, without detailed analysis of the hot electron spectrum, can lead to strong overestimation of the laser-to-electron energy-conversion efficiency, in particular, the conversion efficiency of laser energy into the high-temperature component of the hot electron distribution.

Equation of State for Isospin Asymmetric Nuclear Matter Using Lane Potential

NASA Astrophysics Data System (ADS)

Basu, D. N.; Chowdhury, P. Roy; Samanta, C.

2006-10-01

A mean field calculation for obtaining the equation of state (EOS) for symmetric nuclear matter from a density dependent M3Y interaction supplemented by a zero-range potential is described. The energy per nucleon is minimized to obtain the ground state of symmetric nuclear matter. The saturation energy per nucleon used for nuclear matter calculations is determined from the co-efficient of the volume term of Bethe--Weizsäcker mass formula which is evaluated by fitting the recent experimental and estimated atomic mass excesses from Audi--Wapstra--Thibault atomic mass table by minimizing the mean square deviation. The constants of density dependence of the effective interaction are obtained by reproducing the saturation energy per nucleon and the saturation density of spin and isospin symmetric cold infinite nuclear matter. The EOS of symmetric nuclear matter, thus obtained, provide reasonably good estimate of nuclear incompressibility. Once the constants of density dependence are determined, EOS for asymmetric nuclear matter is calculated by adding to the isoscalar part, the isovector component of the M3Y interaction that do not contribute to the EOS of symmetric nuclear matter. These EOS are then used to calculate the pressure, the energy density and the velocity of sound in symmetric as well as isospin asymmetric nuclear matter.

Mechanisms of photoprotection and nonphotochemical quenching in pea light-harvesting complex at 2.5 Å resolution

PubMed Central

Standfuss, Jörg; Terwisscha van Scheltinga, Anke C; Lamborghini, Matteo; Kühlbrandt, Werner

2005-01-01

The plant light-harvesting complex of photosystem II (LHC-II) collects and transmits solar energy for photosynthesis in chloroplast membranes and has essential roles in regulation of photosynthesis and in photoprotection. The 2.5 Å structure of pea LHC-II determined by X-ray crystallography of stacked two-dimensional crystals shows how membranes interact to form chloroplast grana, and reveals the mutual arrangement of 42 chlorophylls a and b, 12 carotenoids and six lipids in the LHC-II trimer. Spectral assignment of individual chlorophylls indicates the flow of energy in the complex and the mechanism of photoprotection in two close chlorophyll a–lutein pairs. We propose a simple mechanism for the xanthophyll-related, slow component of nonphotochemical quenching in LHC-II, by which excess energy is transferred to a zeaxanthin replacing violaxanthin in its binding site, and dissipated as heat. Our structure shows the complex in a quenched state, which may be relevant for the rapid, pH-induced component of nonphotochemical quenching. PMID:15719016

Inertial Energy Storage for Spacecraft

NASA Technical Reports Server (NTRS)

Rodriguez, G. E.

1984-01-01

The feasibility of inertial energy storage in a spacecraft power system is evaluated on the basis of a conceptual integrated design that encompasses a composite rotor, magnetic suspension and a permanent magnet (PM) motor/generator for a 3-kW orbital average payload at a bus distribution voltage of 250 volts dc. The conceptual design, is referred to as a Mechanical Capacitor. The baseline power system configuration selected is a series system employing peak-power-tracking for a Low Earth-Orbiting application. Power processing, required in the motor/generator, provides potential alternative that can only be achieved in systems with electrochemical energy storage by the addition of power processing components. One such alternative configuration provides for peak-power-tracking of the solar array and still maintains a regulated bus, without the expense of additional power processing components. Precise speed control of the two counterrotating wheels is required to reduce interaction with the attitude control system (ACS) or alternatively, used to perform attitude control functions.

Implementation of Magnetic Dipole Interaction in the Planewave-Basis Approach for Slab Systems

NASA Astrophysics Data System (ADS)

Oda, Tatsuki; Obata, Masao

2018-06-01

We implemented the magnetic dipole interaction (MDI) in a first-principles planewave-basis electronic structure calculation based on spin density functional theory. This implementation, employing the two-dimensional Ewald summation, enables us to obtain the total magnetic anisotropy energy of slab materials with contributions originating from both spin-orbit and magnetic dipole-dipole couplings on the same footing. The implementation was demonstrated using an iron square lattice. The result indicates that the magnetic anisotropy of the MDI is much less than that obtained from the atomic magnetic moment model due to the prolate quadrupole component of the spin magnetic moment density. We discuss the reduction in the anisotropy of the MDI in the case of modulation of the quadrupole component and the effect of magnetic field arising from the MDI on atomic scale.

Relationship between the Macroscopic and Quantum Characteristics of Dynamic Viscosity for Hydrocarbons upon the Compensation Effect

NASA Astrophysics Data System (ADS)

Dolomatov, M. Yu.; Kovaleva, E. A.; Khamidullina, D. A.

2018-05-01

An approach that allows the calculation of dynamic viscosity for liquid hydrocarbons from quantum (ionization energies) and molecular (Wiener topological indices) parameters is proposed. A physical relationship is revealed between ionization and the energies of viscous flow activation. This relationship is due to the contribution from the dispersion component of Van der Waals forces to intermolecular interaction. A two-parameter dependence of the energy of viscous flow activation, energy of ionization, and Wiener topological indices is obtained. The dynamic viscosities of liquid hydrocarbons can be calculated from the kinetic compensation effect of dynamic viscosity, which indicates a relationship between the energy of activation and the Arrhenius pre-exponental factor of the Frenkel-Eyring hole model. Calculation results are confirmed through statistical processing of the experimental data.

NWTC Aerodynamics Studies Improve Energy Capture and Lower Costs of Wind-Generated Electricity

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

2015-08-01

Researchers at the National Wind Technology Center (NWTC) at the National Renewable Energy Laboratory (NREL) have expanded wind turbine aerodynamic research from blade and rotor aerodynamics to wind plant and atmospheric inflow effects. The energy capture from wind plants is dependent on all of these aerodynamic interactions. Research at the NWTC is crucial to understanding how wind turbines function in large, multiple-row wind plants. These conditions impact the cumulative fatigue damage of turbine structural components that ultimately effect the useful lifetime of wind turbines. This work also is essential for understanding and maximizing turbine and wind plant energy production. Bothmore » turbine lifetime and wind plant energy production are key determinants of the cost of wind-generated electricity.« less

Evidence for high-energy extraterrestrial neutrinos at the IceCube detector.

PubMed

Aartsen, M G; Abbasi, R; Abdou, Y; Ackermann, M; Adams, J; Aguilar, J A; Ahlers, M; Altmann, D; Auffenberg, J; Bai, X; Baker, M; Barwick, S W; Baum, V; Bay, R; Beatty, J J; Bechet, S; Becker Tjus, J; Becker, K-H; Benabderrahmane, M L; BenZvi, S; Berghaus, P; Berley, D; Bernardini, E; Bernhard, A; Bertrand, D; Besson, D Z; Binder, G; Bindig, D; Bissok, M; Blaufuss, E; Blumenthal, J; Boersma, D J; Bohaichuk, S; Bohm, C; Bose, D; Böser, S; Botner, O; Brayeur, L; Bretz, H-P; Brown, A M; Bruijn, R; Brunner, J; Carson, M; Casey, J; Casier, M; Chirkin, D; Christov, A; Christy, B; Clark, K; Clevermann, F; Coenders, S; Cohen, S; Cowen, D F; Cruz Silva, A H; Danninger, M; Daughhetee, J; Davis, J C; Day, M; De Clercq, C; De Ridder, S; Desiati, P; de Vries, K D; de With, M; DeYoung, T; Díaz-Vélez, J C; Dunkman, M; Eagan, R; Eberhardt, B; Eichmann, B; Eisch, J; Ellsworth, R W; Euler, S; Evenson, P A; Fadiran, O; Fazely, A R; Fedynitch, A; Feintzeig, J; Feusels, T; Filimonov, K; Finley, C; Fischer-Wasels, T; Flis, S; Franckowiak, A; Frantzen, K; Fuchs, T; Gaisser, T K; Gallagher, J; Gerhardt, L; Gladstone, L; Glüsenkamp, T; Goldschmidt, A; Golup, G; Gonzalez, J G; Goodman, J A; Góra, D; Grandmont, D T; Grant, D; Groß, A; Ha, C; Haj Ismail, A; Hallen, P; Hallgren, A; Halzen, F; Hanson, K; Heereman, D; Heinen, D; Helbing, K; Hellauer, R; Hickford, S; Hill, G C; Hoffman, K D; Hoffmann, R; Homeier, A; Hoshina, K; Huelsnitz, W; Hulth, P O; Hultqvist, K; Hussain, S; Ishihara, A; Jacobi, E; Jacobsen, J; Jagielski, K; Japaridze, G S; Jero, K; Jlelati, O; Kaminsky, B; Kappes, A; Karg, T; Karle, A; Kelley, J L; Kiryluk, J; Kläs, J; Klein, S R; Köhne, J-H; Kohnen, G; Kolanoski, H; Köpke, L; Kopper, C; Kopper, S; Koskinen, D J; Kowalski, M; Krasberg, M; Krings, K; Kroll, G; Kunnen, J; Kurahashi, N; Kuwabara, T; Labare, M; Landsman, H; Larson, M J; Lesiak-Bzdak, M; Leuermann, M; Leute, J; Lünemann, J; Madsen, J; Maggi, G; Maruyama, R; Mase, K; Matis, H S; McNally, F; Meagher, K; Merck, M; Meures, T; Miarecki, S; Middell, E; Milke, N; Miller, J; Mohrmann, L; Montaruli, T; Morse, R; Nahnhauer, R; Naumann, U; Niederhausen, H; Nowicki, S C; Nygren, D R; Obertacke, A; Odrowski, S; Olivas, A; O'Murchadha, A; Paul, L; Pepper, J A; Pérez de los Heros, C; Pfendner, C; Pieloth, D; Pinat, E; Posselt, J; Price, P B; Przybylski, G T; Rädel, L; Rameez, M; Rawlins, K; Redl, P; Reimann, R; Resconi, E; Rhode, W; Ribordy, M; Richman, M; Riedel, B; Rodrigues, J P; Rott, C; Ruhe, T; Ruzybayev, B; Ryckbosch, D; Saba, S M; Salameh, T; Sander, H-G; Santander, M; Sarkar, S; Schatto, K; Scheriau, F; Schmidt, T; Schmitz, M; Schoenen, S; Schöneberg, S; Schönwald, A; Schukraft, A; Schulte, L; Schulz, O; Seckel, D; Sestayo, Y; Seunarine, S; Shanidze, R; Sheremata, C; Smith, M W E; Soldin, D; Spiczak, G M; Spiering, C; Stamatikos, M; Stanev, T; Stasik, A; Stezelberger, T; Stokstad, R G; Stößl, A; Strahler, E A; Ström, R; Sullivan, G W; Taavola, H; Taboada, I; Tamburro, A; Tepe, A; Ter-Antonyan, S; Tešić, G; Tilav, S; Toale, P A; Toscano, S; Unger, E; Usner, M; van Eijndhoven, N; Van Overloop, A; van Santen, J; Vehring, M; Voge, M; Vraeghe, M; Walck, C; Waldenmaier, T; Wallraff, M; Weaver, Ch; Wellons, M; Wendt, C; Westerhoff, S; Whitehorn, N; Wiebe, K; Wiebusch, C H; Williams, D R; Wissing, H; Wolf, M; Wood, T R; Woschnagg, K; Xu, D L; Xu, X W; Yanez, J P; Yodh, G; Yoshida, S; Zarzhitsky, P; Ziemann, J; Zierke, S; Zoll, M

2013-11-22

We report on results of an all-sky search for high-energy neutrino events interacting within the IceCube neutrino detector conducted between May 2010 and May 2012. The search follows up on the previous detection of two PeV neutrino events, with improved sensitivity and extended energy coverage down to about 30 TeV. Twenty-six additional events were observed, substantially more than expected from atmospheric backgrounds. Combined, both searches reject a purely atmospheric origin for the 28 events at the 4σ level. These 28 events, which include the highest energy neutrinos ever observed, have flavors, directions, and energies inconsistent with those expected from the atmospheric muon and neutrino backgrounds. These properties are, however, consistent with generic predictions for an additional component of extraterrestrial origin.

A strategy for tissue self-organization that is robust to cellular heterogeneity and plasticity

PubMed Central

Cerchiari, Alec E.; Garbe, James C.; Jee, Noel Y.; Todhunter, Michael E.; Broaders, Kyle E.; Peehl, Donna M.; Desai, Tejal A.; LaBarge, Mark A.; Thomson, Matthew; Gartner, Zev J.

2015-01-01

Developing tissues contain motile populations of cells that can self-organize into spatially ordered tissues based on differences in their interfacial surface energies. However, it is unclear how self-organization by this mechanism remains robust when interfacial energies become heterogeneous in either time or space. The ducts and acini of the human mammary gland are prototypical heterogeneous and dynamic tissues comprising two concentrically arranged cell types. To investigate the consequences of cellular heterogeneity and plasticity on cell positioning in the mammary gland, we reconstituted its self-organization from aggregates of primary cells in vitro. We find that self-organization is dominated by the interfacial energy of the tissue–ECM boundary, rather than by differential homo- and heterotypic energies of cell–cell interaction. Surprisingly, interactions with the tissue–ECM boundary are binary, in that only one cell type interacts appreciably with the boundary. Using mathematical modeling and cell-type-specific knockdown of key regulators of cell–cell cohesion, we show that this strategy of self-organization is robust to severe perturbations affecting cell–cell contact formation. We also find that this mechanism of self-organization is conserved in the human prostate. Therefore, a binary interfacial interaction with the tissue boundary provides a flexible and generalizable strategy for forming and maintaining the structure of two-component tissues that exhibit abundant heterogeneity and plasticity. Our model also predicts that mutations affecting binary cell–ECM interactions are catastrophic and could contribute to loss of tissue architecture in diseases such as breast cancer. PMID:25633040

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.

PubMed

Lee, Eun Cheol; Kim, Dongwook; Jurecka, Petr; Tarakeshwar, P; Hobza, Pavel; Kim, Kwang S

2007-05-10

Interactions involving aromatic rings are important in molecular/biomolecular assembly and engineering. As a consequence, there have been a number of investigations on dimers involving benzene or other substituted pi systems. In this Feature Article, we examine the relevance of the magnitudes of their attractive and repulsive interaction energy components in governing the geometries of several pi-pi systems. The geometries and the associated binding energies were evaluated at the complete basis set (CBS) limit of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using a least biased scheme for the given data set. The results for the benzene dimer indicate that the floppy T-shaped structure (center-to-center distance: 4.96 A, with an axial benzene off-centered above the facial benzene) is isoenergetic in zero-point-energy (ZPE) corrected binding energy (D0) to the displaced-stacked structure (vertical interplanar distance: 3.54 A). However, the T-shaped structure is likely to be slightly more stable (D0 approximately equal to 2.4-2.5 kcal/mol) if quadruple excitations are included in the coupled cluster calculations. The presence of substituents on the aromatic ring, irrespective of their electron withdrawing or donating nature, leads to an increase in the binding energy, and the displaced-stacked conformations are more stabilized than the T-shaped conformers. This explains the wide prevalence of displaced stacked structures in organic crystals. Despite that the dispersion energy is dominating, the substituent as well as the conformational effects are correlated to the electrostatic interaction. This electrostatic origin implies that the substituent effect would be reduced in polar solution, but important in apolar media, in particular, for assembling processes.

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.

A simple model for solvation in mixed solvents. Applications to the stabilization and destabilization of macromolecular structures.

PubMed

Schellman, J A

1990-08-31

The properties of a simple model for solvation in mixed solvents are explored in this paper. The model is based on the supposition that solvent replacement is a simple one-for-one substitution reaction at macromolecular sites which are independent of one another. This leads to a new form for the binding polynomial in which all terms are associated with ligand interchange rather than ligand addition. The principal solvent acts as one of the ligands. Thermodynamic analysis then shows that thermodynamic binding (i.e., selective interaction) depends on the properties of K'-1, whereas stoichiometric binding (site occupation) depends on K'. K' is a 'practical' interchange equilibrium constant given by (f3/f1)K, where K is the true equilibrium constant for the interchange of components 3 and 1 on the site and f3 and f4 denote their respective activity coefficients on the mole fraction scale. Values of K' less than unity lead to negative selective interaction. It is selective interaction and not occupation number which determines the thermodynamic effects of solvation. When K' greater than 100 on the mole fraction scale or K' greater than 2 on the molality scale (in water), the differences between stoichiometric binding and selective interaction become less than 1%. The theory of this paper is therefore necessary only for very weak binding constants. When K'-1 is small, large concentrations of the added solvent component are required to produce a thermodynamic effect. Under these circumstances the isotherms for the selective interaction and for the excess (or transfer) free energy are strongly dependent on the behavior of the activity coefficients of both solvent components. Two classes of behavior are described depending on whether the components display positive or negative deviations from Raoult's law. Examples which are discussed are aqueous solutions of urea and guanidinium chloride for positive deviations and of sucrose and glucose for negative deviations. Examination of the few studies which have been reported in the literature shows that most of the qualitative features of the stabilization of proteins by sugars and their destabilization by urea and guanidinium chloride are faithfully represented with the model. This includes maxima in the free energy of stabilization and destabilization, decreased and zero selective interaction at high concentrations, etc. These phenomena had no prior explanation. Deficiencies in the model as a representation of solvation in aqueous solution are discussed in the appendix.

Energy transformations associated with the synoptic and planetary scales during the evolution of a blocking anticyclone and an upstream explosively-developing cyclone

NASA Technical Reports Server (NTRS)

Smith, Phillip J.; Tsou, Chih-Hua

1992-01-01

The eddy kinetic energy (KE), release of eddy potential energy, generation of eddy kinetic energy, and exchange between eddy and zonal kinetic energy are investigated for a blocking anticyclone over the North Atlantic Ocean and an extratropical cyclone that developed during January 17-21, 1979. The results indicate that KE was maintained by baroclinic conversion of potential to kinetic. As released potential energy was being used to generate KE, a portion of the KE was barotropically converted to zonal KE. These transformations were dominated by the synoptic-scale component. While changes in the mass field depended not only on the synoptic scale but also on the interactions between the synoptic and planetary scales, the corresponding changes in the eddy motion fields responded largely to synoptic-scale processes.

The decoupling of the glass transitions in the two-component p-spin spherical model

NASA Astrophysics Data System (ADS)

Ikeda, Harukuni; Ikeda, Atsushi

2016-07-01

Binary mixtures of large and small particles with a disparate size ratio exhibit a rich phenomenology at their glass transition points. In order to gain insights on such systems, we introduce and study a two-component version of the p-spin spherical spin glass model. We employ the replica method to calculate the free energy and the phase diagram. We show that when the strengths of the interactions of each component are not widely separated, the model has only one glass phase characterized by the conventional one-step replica symmetry breaking. However when the strengths of the interactions are well separated, the model has three glass phases depending on the temperature and component ratio. One is the ‘single’ glass phase in which only the spins of one component are frozen while the spins of the other component remain mobile. This phase is characterized by the one-step replica symmetry breaking. The second is the ‘double’ glass phase obtained by cooling the single glass phase further, in which the spins of the remaining mobile component are also frozen. This phase is characterized by the two-step replica symmetry breaking. The third is also the ‘double’ glass phase, which, however, is formed by the simultaneous freezing of the spins of both components at the same temperatures and is characterized by the one-step replica symmetry breaking. We discuss the implications of these results for the glass transitions of binary mixtures.

The interaction between a HSP-70 gene variant with dietary calories in determining serum markers of inflammation and cardiovascular risk.

PubMed

Mehramiz, Mehrane; Hassanian, Seyed Mahdi; Mardan-Nik, Maryam; Pasdar, Alireza; Jamialahmadi, Khadijeh; Fiuji, Hamid; Moetamani-Ahmadi, Mehrdad; Parizadeh, Seyed Mohammad Reza; Moohebati, Mohsen; Heidari-Bakavoli, Alireza; Ebrahimi, Mahmoud; Ferns, Gordon A; Ghayour-Mobarhan, Majid; Avan, Amir

2017-10-24

The high prevalence of cardiovascular disease (CVD) globally is attributable to an interaction between environmental and genetic factors. Gene × diet interaction studies aim to explore how a modifiable factor interacts with genetic predispositions. Here we have explored the interaction of a heat shock protein (HSP70) gene polymorphism (+1267A > G) with dietary intake and their possible association with serum C-reactive protein (CRP), an inflammatory marker, that is a major component of CVD risk. HSP70 genotype was determined using a TaqMan real time PCR based method.Dietary intake was assessed using a dietary questionnaire. Serum high sensitivity (Hs) CRP and other cardiovascular risk factors were assessed by routine methods. This included coronary angioplasty to determine the presence of coronary artery stenosis. There were significant differences between serum lipid profile and Hs-CRP across the genotypes for Hsp70. The carriers of G allele had higher serum hs-CRP concentrations, compared with the AA homozygotes, with the wild genotype. Interaction analysis showed the association was modulated by total energy intake; the interaction of high energy intake with GG genotype: RERI = 0.77, AP = 0.26, S = 1.6. We have found a significant association between the +1267A > G variant of the HSP70 gene with cardiovascular risk factors and serum hs-CRP concentrations. It is possible that a low energy diet could ameliorate the unfavorable effects of G allele of HSP70. Copyright © 2017 Elsevier Ltd and European Society for Clinical Nutrition and Metabolism. All rights reserved.

The SLAC linac as used in the SLC collider

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

Seeman, J.T.; Abrams, G.; Adolphsen, C.

The linac of the SLAC Linear Collider (SLC) must accelerate three high intensity bunches on each linac pulse from 1.2 GeV to 50 GeV with minimal increase of the small transverse emittance. The procedures and adjustments used to obtain this goal are outlined. Some of the accelerator parameters and components which interact are the beam energy, transverse position, component alignment, RF manipulation, feedback systems, quadrupole lattice, BNS damping, energy spectra, phase space matching, collimation, instrumentation and modelling. The method to bring these interdependent parameters collectively into specification has evolved over several years. This review is ordered in the sequence whichmore » is used to turn on the linac from a cold start and produce acceptable beams for the final focus and collisions. Approximate time estimates for the various activities are given. 21 refs.« less

Self-organization: the fundament of cell biology.

PubMed

Wedlich-Söldner, Roland; Betz, Timo

2018-05-26

Self-organization refers to the emergence of an overall order in time and space of a given system that results from the collective interactions of its individual components. This concept has been widely recognized as a core principle in pattern formation for multi-component systems of the physical, chemical and biological world. It can be distinguished from self-assembly by the constant input of energy required to maintain order-and self-organization therefore typically occurs in non-equilibrium or dissipative systems. Cells, with their constant energy consumption and myriads of local interactions between distinct proteins, lipids, carbohydrates and nucleic acids, represent the perfect playground for self-organization. It therefore comes as no surprise that many properties and features of self-organized systems, such as spontaneous formation of patterns, nonlinear coupling of reactions, bi-stable switches, waves and oscillations, are found in all aspects of modern cell biology. Ultimately, self-organization lies at the heart of the robustness and adaptability found in cellular and organismal organization, and hence constitutes a fundamental basis for natural selection and evolution.This article is part of the theme issue 'Self-organization in cell biology'. © 2018 The Author(s).

Detection of the high energy component of Jovian electrons at 1 AU with the PAMELA experiment.

NASA Astrophysics Data System (ADS)

Casolino, M.; PAMELA Collaboration

PAMELA is a satellite-borne experiment that will be launched in the first half of 2006 It will make long duration measurements of cosmic radiation over an extended energy range 80Mev to 200 GeV Specifically PAMELA will measure the cosmic-ray antiproton and positron spectra over the largest energy range ever achieved 80MeV - 190 GeV and will search for antinuclei with unprecedented sensitivity Furthermore it will measure the light nuclear component of cosmic rays and investigate phenomena connected with solar and earth physics The apparatus consists of a time of flight system a magnetic spectrometer an electromagnetic imaging calorimeter a shower tail catcher scintillator a neutron detector and an anticoincidence system The Jovian magnetosphere is a powerful accelerator of electrons to several tens of MeV as observed at first by Pioneer 10 spacecraft 1973 The propagation of Jovian electrons to Earth is affected by modulation due to Corotating Interaction Regions CIR Their flux at Earth is moreover modulated because every 13 months Earth and Jupiter are aligned along the average direction of the Parker spiral of the Interplanetary Magnetic Field For its characteristics PAMELA will be able to measure the high energy tail of the Jovian electrons in the energy range from 50 MeV up to 130 MeV With long term observation it will also be possible to detect the Jovian component reaccelated at the solar wind termination shock from the galactic flux

Influence of the R823W mutation on the interaction of the ANKS6-ANKS3: insights from molecular dynamics simulation and free energy analysis.

PubMed

Kan, Wei; Fang, Fengqin; Chen, Lin; Wang, Ruige; Deng, Qigang

2016-05-01

The sterile alpha motif (SAM) domain of the protein ANKS6, a protein-protein interaction domain, is responsible for autosomal dominant polycystic kidney disease. Although the disease is the result of the R823W point mutation in the SAM domain of the protein ANKS6, the molecular details are still unclear. We applied molecular dynamics simulations, the principal component analysis, and the molecular mechanics Poisson-Boltzmann surface area binding free energy calculation to explore the structural and dynamic effects of the R823W point mutation on the complex ANKS6-ANKS3 (PDB ID: 4NL9) in comparison to the wild proteins. The energetic analysis presents that the wild type has a more stable structure than the mutant. The R823W point mutation not only disrupts the structure of the ANKS6 SAM domain but also negatively affects the interaction of the ANKS6-ANKS3. These results further clarify the previous experiments to understand the ANKS6-ANKS3 interaction comprehensively. In summary, this study would provide useful suggestions to understand the interaction of these proteins and their fatal action on mediating kidney function.

Guided wave energy trapping to detect hidden multilayer delamination damage

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.

2015-03-01

Nondestructive Evaluation (NDE) and Structural Health Monitoring (SHM) simulation tools capable of modeling three-dimensional (3D) realistic energy-damage interactions are needed for aerospace composites. Current practice in NDE/SHM simulation for composites commonly involves over-simplification of the material parameters and/or a simplified two-dimensional (2D) approach. The unique damage types that occur in composite materials (delamination, microcracking, etc) develop as complex 3D geometry features. This paper discusses the application of 3D custom ultrasonic simulation tools to study wave interaction with multilayer delamination damage in carbon-fiber reinforced polymer (CFRP) composites. In particular, simulation based studies of ultrasonic guided wave energy trapping due to multilayer delamination damage were performed. The simulation results show changes in energy trapping at the composite surface as additional delaminations are added through the composite thickness. The results demonstrate a potential approach for identifying the presence of hidden multilayer delamination damage in applications where only single-sided access to a component is available. The paper also describes recent advancements in optimizing the custom ultrasonic simulation code for increases in computation speed.

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

PubMed Central

2011-01-01

Background The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. This approximate molecular orbital method is sufficiently fast that it can be incorporated into the development cycle during structure-based drug design for the reliable estimation of ligand binding affinity. Additionally, the FMO method can be combined with approximations for entropy and solvation to make it applicable for binding affinity prediction for a broad range of target and chemotypes. Results We applied this method to examine the binding affinity for a series of published cyclin-dependent kinase 2 (CDK2) inhibitors. We calculated the binding affinity for 28 CDK2 inhibitors using the ab initio FMO method based on a number of X-ray crystal structures. The sum of the pair interaction energies (PIE) was calculated and used to explain the gas-phase enthalpic contribution to binding. The correlation of the ligand potencies to the protein-ligand interaction energies gained from FMO was examined and was seen to give a good correlation which outperformed three MM force field based scoring functions used to appoximate the free energy of binding. Although the FMO calculation allows for the enthalpic component of binding interactions to be understood at the quantum level, as it is an in vacuo single point calculation, the entropic component and solvation terms are neglected. For this reason a more accurate and predictive estimate for binding free energy was desired. Therefore, additional terms used to describe the protein-ligand interactions were then calculated to improve the correlation of the FMO derived values to experimental free energies of binding. These terms were used to account for the polar and non-polar solvation of the molecule estimated by the Poisson-Boltzmann equation and the solvent accessible surface area (SASA), respectively, as well as a correction term for ligand entropy. A quantitative structure-activity relationship (QSAR) model obtained by Partial Least Squares projection to latent structures (PLS) analysis of the ligand potencies and the calculated terms showed a strong correlation (r2 = 0.939, q2 = 0.896) for the 14 molecule test set which had a Pearson rank order correlation of 0.97. A training set of a further 14 molecules was well predicted (r2 = 0.842), and could be used to obtain meaningful estimations of the binding free energy. Conclusions Our results show that binding energies calculated with the FMO method correlate well with published data. Analysis of the terms used to derive the FMO energies adds greater understanding to the binding interactions than can be gained by MM methods. Combining this information with additional terms and creating a scaled model to describe the data results in more accurate predictions of ligand potencies than the absolute values obtained by FMO alone. PMID:21219630

Time Evolution of the Wettability of Supported Graphene under Ambient Air Exposure

PubMed Central

2016-01-01

The wettability of graphene is both fundamental and crucial for interfacing in most applications, but a detailed understanding of its time evolution remains elusive. Here we systematically investigate the wettability of metal-supported, chemical vapor deposited graphene films as a function of ambient air exposure time using water and various other test liquids with widely different surface tensions. The wettability of graphene is not constant, but varies with substrate interactions and air exposure time. The substrate interactions affect the initial graphene wettability, where, for instance, water contact angles of ∼85 and ∼61° were measured for Ni and Cu supported graphene, respectively, after just minutes of air exposure. Analysis of the surface free energy components indicates that the substrate interactions strongly influence the Lewis acid–base component of supported graphene, which is considerably weaker for Ni supported graphene than for Cu supported graphene, suggesting that the classical van der Waals interaction theory alone is insufficient to describe the wettability of graphene. For prolonged air exposure, the effect of physisorption of airborne contaminants becomes increasingly dominant, resulting in an increase of water contact angle that follows a universal linear-logarithmic relationship with exposure time, until saturating at a maximum value of 92–98°. The adsorbed contaminants render all supported graphene samples increasingly nonpolar, although their total surface free energy decreases only by 10–16% to about 37–41 mJ/m2. Our finding shows that failure to account for the air exposure time may lead to widely different wettability values and contradicting arguments about the wetting transparency of graphene. PMID:26900413

Effects of a neutrino-dark energy coupling on oscillations of high-energy neutrinos

NASA Astrophysics Data System (ADS)

Klop, Niki; Ando, Shin'ichiro

2018-03-01

If dark energy (DE) is a dynamical field rather than a cosmological constant, an interaction between DE and the neutrino sector could exist, modifying the neutrino oscillation phenomenology and causing C P and apparent Lorentz violating effects. The terms in the Hamiltonian for flavor propagation induced by the DE-neutrino coupling do not depend on the neutrino energy, while the ordinary components decrease as Δ m2/Eν. Therefore, the DE-induced effects are absent at lower neutrino energies, but become significant at higher energies, allowing to be searched for by neutrino observatories. We explore the impact of the DE-neutrino coupling on the oscillation probability and the flavor transition in the three-flavor framework, and investigate the C P -violating and apparent Lorentz violating effects. We find that DE-induced effects become observable for Eνmeff˜10-20 GeV2, where meff is the effective mass parameter in the DE-induced oscillation probability, and C P is violated over a wide energy range. We also show that current and future experiments have the sensitivity to detect anomalous effects induced by a DE-neutrino coupling and probe the new mixing parameters. The DE-induced effects on neutrino oscillation can be distinguished from other new physics possibilities with similar effects, through the detection of the directional dependence of the interaction, which is specific to this interaction with DE. However, current experiments will not yet be able to measure the small changes of ˜0.03 % in the flavor composition due to this directional effect.

Dynamics of viscous cosmologies in the full Israel-Stewart formalism

NASA Astrophysics Data System (ADS)

Lepe, Samuel; Otalora, Giovanni; Saavedra, Joel

2017-07-01

A detailed dynamical analysis for a bulk viscosity model in the full Israel-Stewart formalism for a spatially flat Friedmann-Robertson-Walker universe is performed. In our study we have considered the total cosmic fluid constituted by radiation, dark matter, and dark energy. The dark matter fluid is treated as an imperfect fluid which has a bulk viscosity that depends on its energy density in the usual form ξ (ρm)=ξ0ρm1 /2, whereas the other components are assumed to behave as perfect fluids with constant equation of state parameter. We show that the thermal history of the Universe is reproduced provided that the viscous coefficient satisfies the condition ξ0≪1 , either for a zero or a suitable nonzero coupling between dark energy and viscous dark matter. In this case, the final attractor is a dark-energy-dominated, accelerating universe, with an effective equation of state parameter in the quintessence-like, cosmological constant-like, or phantom-like regime, in agreement with observations. As our main result, we show that in order to obtain a viable cosmological evolution and at the same time alleviating the cosmological coincidence problem via the mechanism of scaling solution, an explicit interaction between dark energy and viscous dark matter seems inevitable. This result is consistent with the well-known fact that models where dark matter and dark energy interact with each other have been proposed to solve the coincidence problem. Furthermore, by insisting on above, we show that in the present context a phantom nature of this interacting dark energy fluid is also favored.

Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations

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

Salam, A., E-mail: salama@wfu.edu

2013-12-28

The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-orderedmore » diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R{sup −11} dependence on separation distance for the DDQ interaction, and an R{sup −13} behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R{sup −1} in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.« less

Diffusion Monte Carlo study of strongly interacting two-dimensional Fermi gases

DOE PAGES

Galea, Alexander; Dawkins, Hillary; Gandolfi, Stefano; ...

2016-02-01

Ultracold atomic Fermi gases have been a popular topic of research, with attention being paid recently to two-dimensional (2D) gases. In this work, we perform T=0 ab initio diffusion Monte Carlo calculations for a strongly interacting two-component Fermi gas confined to two dimensions. We first go over finite-size systems and the connection to the thermodynamic limit. After that, we illustrate pertinent 2D scattering physics and properties of the wave function. We then show energy results for the strong-coupling crossover, in between the Bose-Einstein condensation (BEC) and Bardeen-Cooper-Schrieffer (BCS) regimes. Our energy results for the BEC-BCS crossover are parametrized to producemore » an equation of state, which is used to determine Tan's contact. We carry out a detailed comparison with other microscopic results. Lastly, we calculate the pairing gap for a range of interaction strengths in the strong coupling regime, following from variationally optimized many-body wave functions.« less

Dietary carbohydrates, components of energy balance, and associated health outcomes.

PubMed

Smith, Harry A; Gonzalez, Javier T; Thompson, Dylan; Betts, James A

2017-10-01

The role of dietary carbohydrates in the development of obesity and associated metabolic dysfunction has recently been questioned. Within the last decade, the Scientific Advisory Committee on Nutrition carried out a comprehensive evaluation of the role of dietary carbohydrates in human health. The current review aims to complement and extend this report by providing specific consideration of the effects of the component parts of energy balance, their interactions, and their culmination on energy storage and health. PubMed was searched for all published trials that had a minimum follow-up period of 3 months and were designed to manipulate dietary carbohydrate intake, irrespective of resultant differences in absolute carbohydrate dose (grams per day). Dietary carbohydrate manipulation has little effect on the individual components of energy balance that have been assessed. However, the role of dietary carbohydrates in influencing physical activity has yet to be assessed using gold-standard measurement tools. Moreover, adherence to a diet of modified carbohydrate content has not been found to result in a consistent pattern of changes in weight or indirect measures of metabolic health. However, certain markers of cardiovascular disease risk (ie, blood triglycerides and high-density lipoprotein cholesterol) may respond positively to a reduction in dietary carbohydrates. © The Author(s) 2017. Published by Oxford University Press on behalf of the International Life Sciences Institute. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

NASA Astrophysics Data System (ADS)

Di Pasquale, Nicodemo; Davie, Stuart J.; Popelier, Paul L. A.

2018-06-01

Using the machine learning method kriging, we predict the energies of atoms in ion-water clusters, consisting of either Cl- or Na+ surrounded by a number of water molecules (i.e., without Na+Cl- interaction). These atomic energies are calculated following the topological energy partitioning method called Interacting Quantum Atoms (IQAs). Kriging predicts atomic properties (in this case IQA energies) by a model that has been trained over a small set of geometries with known property values. The results presented here are part of the development of an advanced type of force field, called FFLUX, which offers quantum mechanical information to molecular dynamics simulations without the limiting computational cost of ab initio calculations. The results reported for the prediction of the IQA components of the energy in the test set exhibit an accuracy of a few kJ/mol, corresponding to an average error of less than 5%, even when a large cluster of water molecules surrounding an ion is considered. Ions represent an important chemical system and this work shows that they can be correctly taken into account in the framework of the FFLUX force field.

Role of the Lipid Environment in the Dimerization of Transmembrane Domains of Glycophorin A

PubMed Central

Kuznetsov, A. S.; Volynsky, P. E.; Efremov, R. G.

2015-01-01

An efficient computational approach is developed to quantify the free energy of a spontaneous association of the α-helices of proteins in the membrane environment. The approach is based on the numerical decomposition of the free energy profiles of the transmembrane (TM) helices into components corresponding to protein-protein, protein-lipid, and protein-water interactions. The method was tested for the TM segments of human glycophorin A (GpA) and two mutant forms, Gly83Ala and Thr87Val. It was shown that lipids make a significant negative contribution to the free energy of dimerization, while amino acid residues forming the interface of the helix-helix contact may be unfavorable in terms of free energy. The detailed balance between different energy contributions is highly dependent on the amino acid sequence of the TM protein segment. The results show the dominant role of the environment in the interaction of membrane proteins that is changing our notion of the driving force behind the spontaneous association of TM α-helices. Adequate estimation of the contribution of the water-lipid environment thus becomes an extremely urgent task for a rational design of new molecules targeting bitopic membrane proteins, including receptor tyrosine kinases. PMID:26798499

The dynamics of multimer formation of the amphiphilic hydrophobin protein HFBII.

PubMed

Grunér, M S; Paananen, A; Szilvay, G R; Linder, M B

2017-07-01

Hydrophobins are surface-active proteins produced by filamentous fungi. They have amphiphilic structures and form multimers in aqueous solution to shield their hydrophobic regions. The proteins rearrange at interfaces and self-assemble into films that can show a very high degree of structural order. Little is known on dynamics of multimer interactions in solution and how this is affected by other components. In this work we examine the multimer dynamics by stopped-flow fluorescence measurements and Förster Resonance Energy Transfer (FRET) using the class II hydrophobin HFBII. The half-life of exchange in the multimer state was 0.9s at 22°C with an activation energy of 92kJ/mol. The multimer exchange process of HFBII was shown to be significantly affected by the closely related HFBI hydrophobin, lowering both activation energy and half-life for exchange. Lower molecular weight surfactants interacted in very selective ways, but other surface active proteins did not influence the rates of exchange. The results indicate that the multimer formation is driven by specific molecular interactions that distinguish different hydrophobins from each other. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Trapped one-dimensional ideal Fermi gas with a single impurity

NASA Astrophysics Data System (ADS)

Astrakharchik, G. E.; Brouzos, I.

2013-08-01

Ground-state properties of a single impurity in a one-dimensional Fermi gas are investigated in uniform and trapped geometries. The energy of a trapped system is obtained (i) by generalizing the McGuire expression from a uniform to trapped system (ii) within the local density approximation (iii) using the perturbative approach in the case of a weakly interacting impurity and (iv) diffusion Monte Carlo method. We demonstrate that there is a closed formula based on the exact solution of the homogeneous case which provides a precise estimation for the energy of a trapped system even for a small number of fermions and arbitrary coupling constant of the impurity. Using this expression, we analyze energy contributions from kinetic, interaction, and potential components, as well as spatial properties such as the system size and the pair-correlation function. Finally, we calculate the frequency of the breathing mode. Our analysis is directly connected and applicable to the recent experiments in microtraps.

One-zone synchrotron self-Compton model for the core emission of Centaurus A revisited

NASA Astrophysics Data System (ADS)

Petropoulou, M.; Lefa, E.; Dimitrakoudis, S.; Mastichiadis, A.

2014-02-01

Aims: We investigate the role of the second synchrotron self-Compton (SSC) photon generation to the multiwavelength emission from the compact regions of sources that are characterized as misaligned blazars. For this, we focus on the nearest high-energy emitting radio galaxy Centaurus A and we revisit the one-zone SSC model for its core emission. Methods: We have calculated analytically the peak luminosities of the first and second SSC components by first deriving the steady-state electron distribution in the presence of synchrotron and SSC cooling, and then by using appropriate expressions for the positions of the spectral peaks. We have also tested our analytical results against those derived from a numerical code where the full emissivities and cross-sections were used. Results: We show that the one-zone SSC model cannot account for the core emission of Centaurus A above a few GeV, where the peak of the second SSC component appears. We thus propose an alternative explanation for the origin of the high-energy (≳0.4 GeV) and TeV emission, where these are attributed to the radiation emitted by a relativistic proton component through photohadronic interactions with the photons produced by the primary leptonic component. We show that the required proton luminosities are not extremely high, i.e. ~1043 erg/s, provided that the injection spectra are modelled by a power law with a high value of the lower energy cutoff. Finally, we find that the contribution of the core emitting region of Cen A to the observed neutrino and ultra-high-energy cosmic-ray fluxes is negligible.

Analysis of turbine-grid interaction of grid-connected wind turbine using HHT

NASA Astrophysics Data System (ADS)

Chen, A.; Wu, W.; Miao, J.; Xie, D.

2018-05-01

This paper processes the output power of the grid-connected wind turbine with the denoising and extracting method based on Hilbert Huang transform (HHT) to discuss the turbine-grid interaction. At first, the detailed Empirical Mode Decomposition (EMD) and the Hilbert Transform (HT) are introduced. Then, on the premise of decomposing the output power of the grid-connected wind turbine into a series of Intrinsic Mode Functions (IMFs), energy ratio and power volatility are calculated to detect the unessential components. Meanwhile, combined with vibration function of turbine-grid interaction, data fitting of instantaneous amplitude and phase of each IMF is implemented to extract characteristic parameters of different interactions. Finally, utilizing measured data of actual parallel-operated wind turbines in China, this work accurately obtains the characteristic parameters of turbine-grid interaction of grid-connected wind turbine.

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

PubMed

Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

2017-04-11

Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus determined by the competition between the frozen-energy term and the sum of polarization and charge transfer energy terms. Because the frozen energy is composed of electrostatic and Pauli exchange interactions and frequency shifting is a long-range phenomenon, we conclude that long-range electrostatic interaction is the driving force behind the frozen energy term.

The Poisson-Helmholtz-Boltzmann model.

PubMed

Bohinc, K; Shrestha, A; May, S

2011-10-01

We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011

Liberian macroeconomy and simulation of sectoral energy demand: 1981-2000

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

Hill, L.J.

1984-06-01

The primary purpose of this report is to document the results of a research effort on end-use, sector energy demand in Liberia, West Africa over the 1981-2000 time horizon. The research was undertaken as one component of a much broader integrated energy assessment of Liberia. Other components of the assessment, however, focused on current energy supply and consumption together with future energy supply options for Liberia. This particular report is devoted exclusively to a discussion of Liberian energy demand. The methodology utilized to simulate Liberian sectoral energy demand over the period 1981-2000 involved the recursive interaction of a macroeconomic modelmore » and individual, econometrically-estimated sectoral demand equations. That is, given the projections for gross output in the Liberian economy from the macroeconomic model, sectoral energy demand was simulated. The individual energy demand equations were estimated on the basis of economic variables that are theorized to influence energy consumption in the respective sectors (e.g., price, output). The primary conclusion drawn from the analysis is that, besides being sensitive to changes in international economic activity, the demand for energy in Liberia over the 1981 to 2000 horizon is highly sensitive to internal production of its two primary exports: iron ore and rubber. More specifically, as characterized in the four scenarios, future growth in Liberian energy demand is contingent on the output of three companies: the Liberian American Swedish Mining Company, the Bong Mining Company, and the Firestone Rubber Company. Therefore, expansion of Liberia's energy supply capacity in the future should proceed cautiously. 16 references, 6 figures, 15 tables.« less

Copoly(Imide Siloxane) Abhesive Materials with Varied Siloxane Oligomer Length

NASA Technical Reports Server (NTRS)

Wohl, Christopher J.; Atkins, Brad M.; Belcher, Marcus A.; Connell, John W.

2010-01-01

Incorporation of PDMS moieties into a polyimide matrix lowered the surface energy resulting in enhanced adhesive interactions. Polyimide siloxane materials were generated using amine-terminated PDMS oligomers of different lengths to study changes in surface migration behavior, phase segregation, mechanical, thermal, and optical properties. These materials were characterized using contact angle goniometry, tensile testing, and differential scanning calorimetry. The surface migration behavior of the PDMS component depended upon the siloxane molecular weight as indicated by distinct relationships between PDMS chain length and advancing water contact angles. Similar correlations were observed for percent elongation values obtained from tensile testing, while the addition of PDMS reduced the modulus. High fidelity topographical modification via laser ablation patterning further reduced the polyimide siloxane surface energy. Initial particulate adhesion testing experiments demonstrated that polyimide siloxane materials exhibited greater abhesive interactions relative to their respective homopolyimides.

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.

Phenomenological model of nuclear primary air showers

NASA Technical Reports Server (NTRS)

Tompkins, D. R., Jr.; Saterlie, S. F.

1976-01-01

The development of proton primary air showers is described in terms of a model based on a hadron core plus an electromagnetic cascade. The muon component is neglected. The model uses three parameters: a rate at which hadron core energy is converted into electromagnetic cascade energy and a two-parameter sea-level shower-age function. By assuming an interaction length for the primary nucleus, the model is extended to nuclear primaries. Both models are applied over the energy range from 10 to the 13th power to 10 to the 21st power eV. Both models describe the size and age structure (neglecting muons) from a depth of 342 to 2052 g/sq cm.

Cooling schemes for two-component fermions in layered optical lattices

NASA Astrophysics Data System (ADS)

Goto, Shimpei; Danshita, Ippei

2017-12-01

Recently, a cooling scheme for ultracold atoms in a bilayer optical lattice has been proposed (A. Kantian et al., arXiv:1609.03579). In their scheme, the energy offset between the two layers is increased dynamically such that the entropy of one layer is transferred to the other layer. Using the full-Hilbert-space approach, we compute cooling dynamics subjected to the scheme in order to show that their scheme fails to cool down two-component fermions. We develop an alternative cooling scheme for two-component fermions, in which the spin-exchange interaction of one layer is significantly reduced. Using both full-Hilbert-space and matrix-product-state approaches, we find that our scheme can decrease the temperature of the other layer by roughly half.

Disruptions in Energy Balance: Does Nature overcome Nurture?

PubMed Central

Fernández, José R.; Casazza, Krista; Divers, Jasmin; López-Alarcón, Mardya

2008-01-01

Fat accumulation, in general, is the result of a breakdown in the homeostatic regulation of energy balance. Although, the specific factors influencing the disruption of energy balance and why these factors affect individuals differently are not completely understood, numerous studies have identified multiple contributors. Environmental components influence food acquisition, eating, and lifestyle habits. However, the variability in obesity-related outcomes observed among individuals placed in similar controlled environments support the notion that genetic components also wield some control. Multiple genetic regions have been associated with measures related to energy balance; however, the replication of these genetic contributors to energy intake and energy expenditure in humans is relatively small perhaps because of the heterogeneity of human populations. Genetic tools such as genetic admixture account for individual’s genetic background in gene association studies, reducing the confounding effect of population stratification, and promise to be a relevant tool on the identification of genetic contributions to energy balance, particularly among individuals of diverse racial/ethnic backgrounds. Although it has been recognized that genes are expressed according to environmental influences, the search toward the understanding of nature and nurture in obesity will require the detailed study of the effect of genes under diverse physiologic and behavioral environments. It is evident that more research is needed to elucidate the methodological and statistical issues that underlie the interactions between genes and environments in obesity and its related comorbidities. PMID:18096193

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Bisset, R. N.; Kevrekidis, P. G.; Ticknor, C.

2018-02-01

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. We numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

The effect of constraint on fuel-coolant interactions in a confined geometry

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

Park, H.; Corradini, M.L.

A Fuel-Coolant Interaction (FCI or vapor explosion) is the phenomena in which a hot liquid rapidly transfers its internal energy into a surrounding colder and more volatile liquid. The energetics of such a complex multi-phase and multi-component phenomenon is partially determined by the surrounding boundary conditions. As one of the boundary conditions, we studied the effect of constraint on FCIs. The WFCI-D series of experiments were performed specifically to observe this effect. The results from these and our previous WFCI tests as well as those of other investigators are compared.

Three dimensional contact/impact methodology

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

Kulak, R.F.

1987-01-01

The simulation of three-dimensional interface mechanics between reactor components and structures during static contact or dynamic impact is necessary to realistically evaluate their structural integrity to off-normal loads. In our studies of postulated core energy release events, we have found that significant structure-structure interactions occur in some reactor vessel head closure designs and that fluid-structure interactions occur within the reactor vessel. Other examples in which three-dimensional interface mechanics play an important role are: (1) impact response of shipping casks containing spent fuel, (2) whipping pipe impact on reinforced concrete panels or pipe-to-pipe impact after a pipe break, (3) aircraft crashmore » on secondary containment structures, (4) missiles generated by turbine failures or tornados, and (5) drops of heavy components due to lifting accidents. The above is a partial list of reactor safety problems that require adequate treatment of interface mechanics and are discussed in this paper.« less

Bloch-Siegert shift in an interacting Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Zhang, Jinyi; Eigen, Christoph; Lopes, Raphael; Garratt, Sam; Rousso, David; Smith, Robert P.; Hadzibabic, Zoran; Navon, Nir

2017-04-01

The Bloch-Siegert shift (BSS) is a paradigmatic frequency shift that arises from the nonlinear response of a two-level system (TLS) subjected to strong driving fields. When a TLS is driven by a linearly polarized field, the co-rotating-wave component leads to the famous Rabi oscillations. By contrast the co-rotating-wave component, whose role is usually neglected in a weak driving, leads to a frequency shift of the TLS resonance frequency. This phenomenon is encountered in various areas, from quantum optics to nuclear magnetic resonance.Here, we investigate the BSS in a box-trapped 87 Rb Bose-Einstein condensate (BEC) driven by a strong oscillating magnetic field gradient. By tuning the chemical potential of the gas, we investigate how the BSS evolves from the ideal shift of the two lowest energy levels of a single particle in a box to the unexplored shift of long-wavelength collective excitations of the interacting BEC.

A bottom-up approach to urban metabolism: the perspective of BRIDGE

NASA Astrophysics Data System (ADS)

Chrysoulakis, N.; Borrego, C.; San Josè, R.; Grimmond, S. B.; Jones, M. B.; Magliulo, V.; Klostermann, J.; Santamouris, M.

2011-12-01

Urban metabolism considers a city as a system and usually distinguishes between energy and material flows as its components. "Metabolic" studies are usually top-down approaches that assess the inputs and outputs of food, water, energy, and pollutants from a city, or that compare the changing metabolic process of several cities. In contrast, bottom-up approaches are based on quantitative estimates of urban metabolism components at local to regional scales. Such approaches consider the urban metabolism as the 3D exchange and transformation of energy and matter between a city and its environment. The city is considered as a system and the physical flows between this system and its environment are quantitatively estimated. The transformation of landscapes from primarily agricultural and forest uses to urbanized landscapes can greatly modify energy and material exchanges and it is, therefore, an important aspect of an urban area. Here we focus on the exchanges and transformation of energy, water, carbon and pollutants. Recent advances in bio-physical sciences have led to new methods and models to estimate local scale energy, water, carbon and pollutant fluxes. However, there is often poor communication of new knowledge and its implications to end-users, such as planners, architects and engineers. The FP7 Project BRIDGE (SustainaBle uRban plannIng Decision support accountinG for urban mEtabolism) aims at bridging this gap and at illustrating the advantages of considering environmental issues in urban planning. BRIDGE does not perform a complete life cycle analysis or calculate whole system urban metabolism, but rather focuses on specific metabolism components (energy, water, carbon and pollutants). Its main goal is the development of a Decision Suport System (DSS) with the potential to select planning actions which better fit the goal of changing the metabolism of urban systems towards sustainability. BRIDGE evaluates how planning alternatives can modify the physical flows of the above urban metabolism components under consideration in five European cities: Helsinki, Athens, London, Firenze and Gliwice. A Multi-Criteria Evaluation approach has been adopted. To cope with the complexity of urban metabolism issues, objectives are defined in relation to the interactions between the environmental elements (fluxes of energy, water, carbon and pollutants) and socio-economic components (investment costs, housing, employment, etc.) of urban sustainability.

Design and evaluation of a microgrid for PEV charging with flexible distribution of energy sources and storage

NASA Astrophysics Data System (ADS)

Pyne, Moinak

This thesis aspires to model and control, the flow of power in a DC microgrid. Specifically, the energy sources are a photovoltaic system and the utility grid, a lead acid battery based energy storage system and twenty PEV charging stations as the loads. Theoretical principles of large scale state space modeling are applied to model the considerable number of power electronic converters needed for controlling voltage and current thresholds. The energy storage system is developed using principles of neural networks to facilitate a stable and uncomplicated model of the lead acid battery. Power flow control is structured as a hierarchical problem with multiple interactions between individual components of the microgrid. The implementation is done using fuzzy logic with scheduling the maximum use of available solar energy and compensating demand or excess power with the energy storage system, and minimizing utility grid use, while providing multiple speeds of charging the PEVs.

Impact of Pre-Plasma on Electron Generation and Transport in Laser Plasma Interactions

NASA Astrophysics Data System (ADS)

Peebles, Jonathan Lee

Relativistic laser plasma interactions in conjunction with an underdense pre-plasma have been shown to generate a two temperature component electron spectrum. The lower temperature component described by "ponderomotive scaling'" is relatively well known and understood and is useful for applications such as the fast ignition inertial confinement fusion scheme. The higher energy electrons generated due to pre-plasma are denoted as "super-ponderomotive" electrons and facilitate interesting and useful applications. These include but are not limited to table top particle acceleration and generating high energy protons, x-rays and neutrons from secondary interactions. This dissertation describes experimental and particle-in-cell computational studies of the electron spectra produced from interactions between short pulse high intensity lasers and controlled pre-plasma conditions. Experiments were conducted at 3 laser labs: Texas Petawatt (University of Texas at Austin), Titan (Lawrence Livermore National Laboratory) and OMEGA-EP (University of Rochester). These lasers have different capabilities, and multiple experiments were carried out in order to fully understand super-ponderomotive electron generation and transport in the high intensity laser regime (I > 1018 W/cm2). In these experiments, an additional secondary long pulse beam was used to generate different scale lengths of "injected" pre-plasma while the pulse length and intensity of the short pulse beam were varied. The temperature and quantity of super-ponderomotive electrons were monitored with magnetic spectrometers and inferred via bremsstrahlung spectrometers while trajectory was estimated via Cu-Kalpha imaging. The experimental and simulation data show that super-ponderomotive electrons require pulse lengths of at least 450 fs to be accelerated and that higher intensity interactions generate large magnetic fields which cause severe deflection of the super-ponderomotive electrons. Laser incidence angle is shown to be extremely important in determining hot electron trajectory. Longer pulse length data taken on OMEGA-EP and Titan showed that super-ponderomotive electrons could be created without the need for an initial pre-plasma due to the underdense plasma created during the high intensity interaction alone.

Neutrino production in electromagnetic cascades: An extra component of cosmogenic neutrino at ultrahigh energies

NASA Astrophysics Data System (ADS)

Wang, Kai; Liu, Ruo-Yu; Li, Zhuo; Dai, Zi-Gao

2017-03-01

Muon pairs can be produced in the annihilation of ultrahigh energy (UHE, E ≳1 018 eV ) photons with low energy cosmic background radiation in the intergalactic space, giving birth to neutrinos. Although the branching ratio of muon pair production is low, products of other channels, which are mainly electron/positron pairs, will probably transfer most of their energies into the new generated UHE photon in the subsequent interaction with the cosmic background radiation via Compton scattering in deep Klein-Nishina regime. The regeneration of these new UHE photons then provides a second chance to produce the muon pairs, enhancing the neutrino flux. We investigate the neutrino production in the propagation of UHE photons in the intergalactic space at different redshifts, considering various competing processes such as pair production, double pair production for UHE photons, and triplet production and synchrotron radiation for UHE electrons. Following the analytic method raised by Gould and Rephaeli, we firstly study the electromagnetic cascade initiated by an UHE photon, with paying particular attention to the leading particle in the cascade process. Regarding the least energetic outgoing particles as energy loss, we obtain the effective penetration length of the leading particle, as well as energy loss rate including the neutrino emission rate in the cascade process. Finally, we find that an extra component of UHE neutrinos will arise from the propagation of UHE cosmic rays due to the generated UHE photons and electron/positrons. However, the flux of this component is quite small, with a flux of at most 10% of that of the conventional cosmogenic neutrino at a few EeV, in the absence of a strong intergalactic magnetic field and a strong cosmic radio background. The precise contribution of extra component depends on several factors, e.g., cosmic radio background, intergalactic magnetic field, and the spectrum of proton, which are discussed in this work.

Measurement of energy contrast of amplified ultrashort pulses using cross-polarized wave generation and spectral interferometry.

PubMed

Iliev, Marin; Meier, Amanda K; Galloway, Benjamin; Adams, Daniel E; Squier, Jeff A; Durfee, Charles G

2014-07-28

We present a method using spectral interferometry (SI) to characterize a pulse in the presence of an incoherent background such as amplified spontaneous emission (ASE). The output of a regenerative amplifier is interfered with a copy of the pulse that has been converted using third-order cross-polarized wave generation (XPW). The ASE shows as a pedestal background in the interference pattern. The energy contrast between the short-pulse component and the ASE is retrieved. The spectra of the interacting beams are obtained through an improvement to the self-referenced spectral interferometry (SRSI) analysis.

Polymer stress tensor in turbulent shear flows.

PubMed

L'vov, Victor S; Pomyalov, Anna; Procaccia, Itamar; Tiberkevich, Vasil

2005-01-01

The interaction of polymers with turbulent shear flows is examined. We focus on the structure of the elastic stress tensor, which is proportional to the polymer conformation tensor. We examine this object in turbulent flows of increasing complexity. First is isotropic turbulence, then anisotropic (but homogenous) shear turbulence, and finally wall bounded turbulence. The main result of this paper is that for all these flows the polymer stress tensor attains a universal structure in the limit of large Deborah number De > 1. We present analytic results for the suppression of the coil-stretch transition at large Deborah numbers. Above the transition the turbulent velocity fluctuations are strongly correlated with the polymer's elongation: there appear high-quality "hydroelastic" waves in which turbulent kinetic energy turns into polymer potential energy and vice versa. These waves determine the trace of the elastic stress tensor but practically do not modify its universal structure. We demonstrate that the influence of the polymers on the balance of energy and momentum can be accurately described by an effective polymer viscosity that is proportional to the cross-stream component of the elastic stress tensor. This component is smaller than the streamwise component by a factor proportional to De2. Finally we tie our results to wall bounded turbulence and clarify some puzzling facts observed in the problem of drag reduction by polymers.

Spin-wave diode

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

Lan, Jin; Yu, Weichao; Wu, Ruqian

A diode, a device allowing unidirectional signal transmission, is a fundamental element of logic structures, and it lies at the heart of modern information systems. The spin wave or magnon, representing a collective quasiparticle excitation of the magnetic order in magnetic materials, is a promising candidate for an information carrier for the next-generation energy-saving technologies. Here, we propose a scalable and reprogrammable pure spin-wave logic hardware architecture using domain walls and surface anisotropy stripes as waveguides on a single magnetic wafer. We demonstrate theoretically the design principle of the simplest logic component, a spin-wave diode, utilizing the chiral bound statesmore » in a magnetic domain wall with a Dzyaloshinskii-Moriya interaction, and confirm its performance through micromagnetic simulations. As a result, these findings open a new vista for realizing different types of pure spin-wave logic components and finally achieving an energy-efficient and hardware-reprogrammable spin-wave computer.« less

Infinite lattices of vortex molecules in Rabi-coupled condensates

NASA Astrophysics Data System (ADS)

Mencia Uranga, B.; Lamacraft, Austen

2018-04-01

Vortex molecules can form in a two-component superfluid when a Rabi field drives transitions between the two components. We study the ground state of an infinite system of vortex molecules in two dimensions, using a numerical scheme which makes no use of the lowest Landau level approximation. We find the ground state lattice geometry for different values of intercomponent interactions and strength of the Rabi field. In the limit of large field when molecules are tightly bound, we develop a complementary analytical description. The energy governing the alignment of molecules on a triangular lattice is found to correspond to that of an infinite system of two-dimensional quadrupoles, which may be written in terms of an elliptic function Q (zi j;ω1,ω2) . This allows for a numerical evaluation of the energy which enables us to find the ground state configuration of the molecules.

Spin-wave diode

DOE PAGES

Lan, Jin; Yu, Weichao; Wu, Ruqian; ...

2015-12-28

A diode, a device allowing unidirectional signal transmission, is a fundamental element of logic structures, and it lies at the heart of modern information systems. The spin wave or magnon, representing a collective quasiparticle excitation of the magnetic order in magnetic materials, is a promising candidate for an information carrier for the next-generation energy-saving technologies. Here, we propose a scalable and reprogrammable pure spin-wave logic hardware architecture using domain walls and surface anisotropy stripes as waveguides on a single magnetic wafer. We demonstrate theoretically the design principle of the simplest logic component, a spin-wave diode, utilizing the chiral bound statesmore » in a magnetic domain wall with a Dzyaloshinskii-Moriya interaction, and confirm its performance through micromagnetic simulations. As a result, these findings open a new vista for realizing different types of pure spin-wave logic components and finally achieving an energy-efficient and hardware-reprogrammable spin-wave computer.« less

Effect of part thickness, glass fiber and crystallinity on light scattering during laser transmission welding of thermoplastics

NASA Astrophysics Data System (ADS)

Xu, Xin Feng; Parkinson, Alexander; Bates, Philip J.; Zak, Gene

2015-12-01

It is important to understand how laser energy scatters within the transparent component in order to predict and optimize the laser transmission welding process. This paper examines the influence of part thickness, glass fiber and crystallinity levels on the distribution of laser light after transmission through amorphous polycarbonate (PC) and semi-crystalline polymers such as polyamide 6 (PA6), polypropylene (PP), and polyethylene (PE). An experimental technique based on laser-scanned lines of progressively increasing power was used to assess the transmitted energy distribution. This distribution was characterized using a two-parameter model that captures scattered and un-scattered components of the laser beam. The results clearly show how the scattering is increased by increasing the numbers of interactions between laser light and phase boundaries either by increasing the particle concentration (i.e., glass fiber level and crystallinity) or increasing part thickness.

Laser-Induced Linear-Field Particle Acceleration in Free Space

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

Wong, Liang Jie; Hong, Kyung -Han; Carbajo, Sergio

Linear-field particle acceleration in free space (which is distinct from geometries like the linac that requires components in the vicinity of the particle) has been studied for over 20 years, and its ability to eventually produce high-quality, high energy multi-particle bunches has remained a subject of great interest. Arguments can certainly be made that linear-field particle acceleration in free space is very doubtful given that first-order electron-photon interactions are forbidden in free space. Nevertheless, we chose to develop an accurate and truly predictive theoretical formalism to explore this remote possibility when intense, few-cycle electromagnetic pulses are used in a computationalmore » experiment. The formalism includes exact treatment of Maxwell’s equations and exact treatment of the interaction among the multiple individual particles at near and far field. Several surprising results emerge. We find that electrons interacting with intense laser pulses in free space are capable of gaining substantial amounts of energy that scale linearly with the feld amplitude. For example, 30keV electrons (2.5% energy spread) are accelerated to 61MeV (0.5% spread) and to 205MeV (0.25% spread) using 250 mJ and 2.5J lasers respectively. Furthermore, these findings carry important implications for our understanding of ultrafast electron-photon interactions in strong fields.« less

Molecular interactions in nanocellulose assembly

NASA Astrophysics Data System (ADS)

Nishiyama, Yoshiharu

2017-12-01

The contribution of hydrogen bonds and the London dispersion force in the cohesion of cellulose is discussed in the light of the structure, spectroscopic data, empirical molecular-modelling parameters and thermodynamics data of analogue molecules. The hydrogen bond of cellulose is mainly electrostatic, and the stabilization energy in cellulose for each hydrogen bond is estimated to be between 17 and 30 kJ mol-1. On average, hydroxyl groups of cellulose form hydrogen bonds comparable to those of other simple alcohols. The London dispersion interaction may be estimated from empirical attraction terms in molecular modelling by simple integration over all components. Although this interaction extends to relatively large distances in colloidal systems, the short-range interaction is dominant for the cohesion of cellulose and is equivalent to a compression of 3 GPa. Trends of heat of vaporization of alkyl alcohols and alkanes suggests a stabilization by such hydroxyl group hydrogen bonding to be of the order of 24 kJ mol-1, whereas the London dispersion force contributes about 0.41 kJ mol-1 Da-1. The simple arithmetic sum of the energy is consistent with the experimental enthalpy of sublimation of small sugars, where the main part of the cohesive energy comes from hydrogen bonds. For cellulose, because of the reduced number of hydroxyl groups, the London dispersion force provides the main contribution to intermolecular cohesion. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

An accurate empirical method to predict the adsorption strength for π-orbital contained molecules on two dimensional materials.

PubMed

Li, Hongping; Wang, Changwei; Xun, Suhang; He, Jing; Jiang, Wei; Zhang, Ming; Zhu, Wenshuai; Li, Huaming

2018-06-01

To obtain the adsorption strength is the key point for materials design and parameters optimization in chemical engineering. Here we report a simple but accuracy method to estimate the adsorptive energies by counting the number of π-orbital involved atoms based on theoretical computations for hexagonal boron nitride (h-BN) and graphene. Computational results by density function theory (DFT) as well as spin-component scaled second-order Møller-Plesset perturbation theory (SCS-MP2) both confirm that the adsorptive energies correlate well with the number of π-orbital involved atoms for π-orbital contained molecules. The selected molecules (adsorbates) are commonly used in chemical industry, which contains C, N, S, O atoms. The predicted results for the proposed formulas agree well with the current and previous DFT calculated values both on h-BN and graphene surfaces. Further, it can be also used to predict the adsorptive energies for small π-orbital contained molecules on BN and carbon nanotubes. The interaction type for these adsorptions is typical π-π interaction. Further investigations show that the physical origin of these interactions source from the polar interactions between the adsorbents and adsorbates. Hence, for separation or removal of aromatic molecules, how to modify the aromaticity and polarity of both adsorbents and adsorbates will be the key points for experiments. Copyright © 2018 Elsevier Inc. All rights reserved.

Laser-Induced Linear-Field Particle Acceleration in Free Space

DOE PAGES

Wong, Liang Jie; Hong, Kyung -Han; Carbajo, Sergio; ...

2017-09-11

Linear-field particle acceleration in free space (which is distinct from geometries like the linac that requires components in the vicinity of the particle) has been studied for over 20 years, and its ability to eventually produce high-quality, high energy multi-particle bunches has remained a subject of great interest. Arguments can certainly be made that linear-field particle acceleration in free space is very doubtful given that first-order electron-photon interactions are forbidden in free space. Nevertheless, we chose to develop an accurate and truly predictive theoretical formalism to explore this remote possibility when intense, few-cycle electromagnetic pulses are used in a computationalmore » experiment. The formalism includes exact treatment of Maxwell’s equations and exact treatment of the interaction among the multiple individual particles at near and far field. Several surprising results emerge. We find that electrons interacting with intense laser pulses in free space are capable of gaining substantial amounts of energy that scale linearly with the feld amplitude. For example, 30keV electrons (2.5% energy spread) are accelerated to 61MeV (0.5% spread) and to 205MeV (0.25% spread) using 250 mJ and 2.5J lasers respectively. Furthermore, these findings carry important implications for our understanding of ultrafast electron-photon interactions in strong fields.« less

Probing long-range interactions by extracting free energies from genome-wide chromosome conformation capture data.

PubMed

Saberi, Saeed; Farré, Pau; Cuvier, Olivier; Emberly, Eldon

2015-05-23

A variety of DNA binding proteins are involved in regulating and shaping the packing of chromatin. They aid the formation of loops in the DNA that function to isolate different structural domains. A recent experimental technique, Hi-C, provides a method for determining the frequency of such looping between all distant parts of the genome. Given that the binding locations of many chromatin associated proteins have also been measured, it has been possible to make estimates for their influence on the long-range interactions as measured by Hi-C. However, a challenge in this analysis is the predominance of non-specific contacts that mask out the specific interactions of interest. We show that transforming the Hi-C contact frequencies into free energies gives a natural method for separating out the distance dependent non-specific interactions. In particular we apply Principal Component Analysis (PCA) to the transformed free energy matrix to identify the dominant modes of interaction. PCA identifies systematic effects as well as high frequency spatial noise in the Hi-C data which can be filtered out. Thus it can be used as a data driven approach for normalizing Hi-C data. We assess this PCA based normalization approach, along with several other normalization schemes, by fitting the transformed Hi-C data using a pairwise interaction model that takes as input the known locations of bound chromatin factors. The result of fitting is a set of predictions for the coupling energies between the various chromatin factors and their effect on the energetics of looping. We show that the quality of the fit can be used as a means to determine how much PCA filtering should be applied to the Hi-C data. We find that the different normalizations of the Hi-C data vary in the quality of fit to the pairwise interaction model. PCA filtering can improve the fit, and the predicted coupling energies lead to biologically meaningful insights for how various chromatin bound factors influence the stability of DNA loops in chromatin.

Insight into the heterogeneous adsorption of humic acid fluorescent components on multi-walled carbon nanotubes by excitation-emission matrix and parallel factor analysis.

PubMed

Yang, Chenghu; Liu, Yangzhi; Cen, Qiulin; Zhu, Yaxian; Zhang, Yong

2018-02-01

The heterogeneous adsorption behavior of commercial humic acid (HA) on pristine and functionalized multi-walled carbon nanotubes (MWCNTs) was investigated by fluorescence excitation-emission matrix and parallel factor (EEM- PARAFAC) analysis. The kinetics, isotherms, thermodynamics and mechanisms of adsorption of HA fluorescent components onto MWCNTs were the focus of the present study. Three humic-like fluorescent components were distinguished, including one carboxylic-like fluorophore C1 (λ ex /λ em = (250, 310) nm/428nm), and two phenolic-like fluorophores, C2 (λ ex /λ em = (300, 460) nm/552nm) and C3 (λ ex /λ em = (270, 375) nm/520nm). The Lagergren pseudo-second-order model can be used to describe the adsorption kinetics of the HA fluorescent components. In addition, both the Freundlich and Langmuir models can be suitably employed to describe the adsorption of the HA fluorescent components onto MWCNTs with significantly high correlation coefficients (R 2 > 0.94, P< 0.05). The dissimilarity in the adsorption affinity (K d ) and nonlinear adsorption degree from the HA fluorescent components to MWCNTs was clearly observed. The adsorption mechanism suggested that the π-π electron donor-acceptor (EDA) interaction played an important role in the interaction between HA fluorescent components and the three MWCNTs. Furthermore, the values of the thermodynamic parameters, including the Gibbs free energy change (ΔG°), enthalpy change (ΔH°) and entropy change (ΔS°), showed that the adsorption of the HA fluorescent components on MWCNTs was spontaneous and exothermic. Copyright © 2017 Elsevier Inc. All rights reserved.

Contribution of non-resonant wave-wave interactions in the dynamics of long-crested sea wave fields

NASA Astrophysics Data System (ADS)

Benoit, Michel

2017-04-01

Gravity waves fields at the surface of the oceans evolve under the combined effects of several physical mechanisms, of which nonlinear wave-wave interactions play a dominant role. These interactions transfer energy between components within the energy spectrum and allow in particular to explain the shape of the distribution of wave energy according to the frequencies and directions of propagation. In the oceanic domain (deep water conditions), dominant interactions are third-order resonant interactions, between quadruplets (or quartets) of wave components, and the evolution of the wave spectrum is governed by a kinetic equation, established by Hasselmann (1962) and Zakharov (1968). The kinetic equation has a number of interesting properties, including the existence of self-similar solutions and cascades to small and large wavelengths of waves, which can be studied in the framework of the wave (or weak) turbulence theory (e.g. Badulin et al., 2005). With the aim to obtain more complete and precise modelling of sea states dynamics, we investigate here the possibility and consequences of taking into account the non-resonant interactions -quasi-resonant in practice- among 4 waves. A mathematical formalism has recently been proposed to account for these non-resonant interactions in a statistical framework by Annenkov & Shrira (2006) (Generalized Kinetic Equation, GKE) and Gramstad & Stiassnie (2013) (Phase Averaged Equation, PAE). In order to isolate the non-resonant contributions, we limit ourselves here to monodirectional (i.e. long-crested) wave trains, since in this case the 4-wave resonant interactions vanish. The (stochastic) modelling approaches proposed by Annenkov & Shrira (2006) and Gramstad & Stiassnie (2013) are compared to phase-resolving (deterministic) simulations based on a fully nonlinear potential approach (using a high-order spectral method, HOS). We study and compare the evolution dynamics of the wave spectrum at different time scales (i.e. over durations ranging from a few wave periods to 1000 periods), with the aim of highlighting the capabilities and limitations of the GKE-PAE models. Different situations are considered by varying the relative water depth, the initial steepness of the wave field, and the shape of the initial wave spectrum, including arbitrary forms. References: Annenkov S.Y., Shrira V.I. (2006) Role of non-resonant interactions in the evolution of nonlinear random water wave fields. J. Fluid Mech., 561, 181-207. Badulin S.I., Pushkarev A.N., Resio D., Zakharov V.E. (2005) Self-similarity of wind-driven seas. Nonlin. Proc. Geophys., 12, 891-946. Gramstad O., Stiassnie M. (2013) Phase-averaged equation for water waves. J. Fluid Mech., 718, 280- 303. Hasselmann K. (1962) On the non-linear energy transfer in a gravity-wave spectrum. Part 1. General theory. J. Fluid Mech., 12, 481-500. Zakharov V.E. (1968) Stability of periodic waves of finite amplitude on the surface of a deep fluid. J. App. Mech. Tech. Phys., 9(2), 190-194.

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

NASA Technical Reports Server (NTRS)

Phillips, D. H.; Schug, J. C.

1974-01-01

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

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

Makarewicz, Jan, E-mail: jama@amu.edu.pl; Shirkov, Leonid

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center ofmore » mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy D{sub e} of 392 cm{sup −1} is close to that of 387 cm{sup −1} calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, D{sub e} for PAr becomes slightly lower than D{sub e} for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.« less

An interactive internet-based plate for assessing lunchtime food intake: a validation study on male employees.

PubMed

Svensson, Madeleine; Bellocco, Rino; Bakkman, Linda; Trolle Lagerros, Ylva

2013-01-18

Misreporting food intake is common because most health screenings rely on self-reports. The more accurate methods (eg, weighing food) are costly, time consuming, and impractical. We developed a new instrument for reporting food intake--an Internet-based interactive virtual food plate. The objective of this study was to validate this instrument's ability to assess lunch intake. Participants were asked to compose an ordinary lunch meal using both a virtual and a real lunch plate (with real food on a real plate). The participants ate their real lunch meals on-site. Before and after pictures of the composed lunch meals were taken. Both meals included identical food items. Participants were randomized to start with either instrument. The 2 instruments were compared using correlation and concordance measures (total energy intake, nutritional components, quantity of food, and participant characteristics). A total of 55 men (median age: 45 years, median body mass index [BMI]: 25.8 kg/m(2)) participated. We found an overall overestimation of reported median energy intake using the computer plate (3044 kJ, interquartile range [IQR] 1202 kJ) compared with the real lunch plate (2734 kJ, IQR 1051 kJ, P<.001). Spearman rank correlations and concordance correlations for energy intake and nutritional components ranged between 0.58 to 0.79 and 0.65 to 0.81, respectively. Although it slightly overestimated, our computer plate provides promising results in assessing lunch intake.

An Interactive Internet-Based Plate for Assessing Lunchtime Food Intake: A Validation Study on Male Employees

PubMed Central

Bellocco, Rino; Bakkman, Linda; Trolle Lagerros, Ylva

2013-01-01

Background Misreporting food intake is common because most health screenings rely on self-reports. The more accurate methods (eg, weighing food) are costly, time consuming, and impractical. Objectives We developed a new instrument for reporting food intake—an Internet-based interactive virtual food plate. The objective of this study was to validate this instrument’s ability to assess lunch intake. Methods Participants were asked to compose an ordinary lunch meal using both a virtual and a real lunch plate (with real food on a real plate). The participants ate their real lunch meals on-site. Before and after pictures of the composed lunch meals were taken. Both meals included identical food items. Participants were randomized to start with either instrument. The 2 instruments were compared using correlation and concordance measures (total energy intake, nutritional components, quantity of food, and participant characteristics). Results A total of 55 men (median age: 45 years, median body mass index [BMI]: 25.8 kg/m2) participated. We found an overall overestimation of reported median energy intake using the computer plate (3044 kJ, interquartile range [IQR] 1202 kJ) compared with the real lunch plate (2734 kJ, IQR 1051 kJ, P<.001). Spearman rank correlations and concordance correlations for energy intake and nutritional components ranged between 0.58 to 0.79 and 0.65 to 0.81, respectively. Conclusion Although it slightly overestimated, our computer plate provides promising results in assessing lunch intake. PMID:23335728

Faddeev calculation for ^9_ΛBe hypernucleus

NASA Astrophysics Data System (ADS)

Suslov, Vladimir; Filikhin, Igor; Vlahovic, Branislav

2003-04-01

Faddeev calculations are performed for the ^9_ΛBe hypernucleus in terms of α's and Λ clusters using various Λα potential models. The main goal of our calculations is to estimate higher partial waves contribution in binding energy of ^9_ΛBe ground state (1/2^+) and particularly contribution from the high partial waves of the Λα pair. Phenomenological Ali-Bodmer potential is employed for description of the αα interaction. This potential has s, d and g - waves components. For a Λα potential both form and parameters are uncertain, because Λα interaction data are limited by the experimental value of binding energy of the ^5_ΛHe hypernucleus, which is considered as the bound s-wave state of the Λα system. The binding energy of the ^9_ΛBe is calculated for two different cases. First the s-wave Λα potential acting in all partial waves in the Λα subsystem is used. Second, a recent more realistic Λα potential model including the s and p-partial components from work [1] is employed. We compared these models and discussed validity of the s-wave approximation for calculation of ^9_ΛBe hypernucleus. This work was partially supported by Department of Defenses through the grant No.DAAD 19-01-1-0795. The work of V.M.S and I.N.F was supported by the RFFI under Grant No. 02-02-16562. References: [1] K.S. Myint, S. Shinmura and Y. Akaishi, nucl-th/0209090.

NuSTAR Detection of a Hard X-Ray Source in the Supernova Remnant-molecular Cloud Interaction Site of IC 443

NASA Astrophysics Data System (ADS)

Zhang, Shuo; Tang, Xiaping; Zhang, Xiao; Sun, Lei; Gotthelf, Eric V.; Zhang, Zhi-Yu; Li, Hui; Cheng, Allen; Pasham, Dheeraj; Baganoff, Frederick K.; Perez, Kerstin; Hailey, Charles J.; Mori, Kaya

2018-06-01

We report on a broadband study of a complex X-ray source (1SAX J0618.0+2227) associated with the interaction site of the supernova remnant (SNR) IC 443 and ambient molecular cloud (MC) using NuSTAR, XMM-Newton, and Chandra observations. Its X-ray spectrum is composed of both thermal and nonthermal components. The thermal component can be equally well represented by either a thin plasma model with kT = 0.19 keV or a blackbody model with kT = 0.11 keV. The nonthermal component can be fit with either a power law with Γ ∼ 1.7 or a cutoff power law with Γ ∼ 1.5 and a cutoff energy at E cut ∼ 18 keV. Using the newly obtained NuSTAR data set, we test three possible scenarios for isolated X-ray sources in the SNR–MC interaction site: (1) a pulsar wind nebula (PWN); (2) an SNR ejecta fragment; and (3) a shocked molecular clump. We conclude that this source is most likely composed of an SNR ejecta (or a PWN) and surrounding shocked molecular clumps. The nature of this hard X-ray source in the SNR–MC interaction site of IC 443 may shed light on unidentified X-ray sources with hard X-ray spectra in rich environments for star-forming regions, such as the Galactic center.

Generalized isobaric multiplet mass equation and its application to the Nolen-Schiffer anomaly

NASA Astrophysics Data System (ADS)

Dong, J. M.; Zhang, Y. H.; Zuo, W.; Gu, J. Z.; Wang, L. J.; Sun, Y.

2018-02-01

The Wigner isobaric multiplet mass equation (IMME) is the most fundamental prediction in nuclear physics with the concept of isospin. However, it was deduced based on the Wigner-Eckart theorem with the assumption that all charge-violating interactions can be written as tensors of rank two. In the present work, the charge-symmetry breaking (CSB) and charge-independent breaking (CIB) components of the nucleon-nucleon force, which contribute to the effective interaction in nuclear medium, are established in the framework of Brueckner theory with AV18 and AV14 bare interactions. Because such charge-violating components can no longer be expressed as an irreducible tensor due to density dependence, its matrix element cannot be analytically reduced by the Wigner-Eckart theorem. With an alternative approach, we derive a generalized IMME (GIMME) that modifies the coefficients of the original IMME. As the first application of GIMME, we study the long-standing question of the origin of the Nolen-Schiffer anomaly (NSA) found in the Coulomb displacement energy of mirror nuclei. We find that the naturally emerged CSB term in GIMME is largely responsible for explaining the NSA.

Distributed Electrical Energy Systems: Needs, Concepts, Approaches and Vision (in Chinese)

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

Zhang, Yingchen; Zhang, Jun; Gao, Wenzhong

Intelligent distributed electrical energy systems (IDEES) are featured by vast system components, diversifled component types, and difficulties in operation and management, which results in that the traditional centralized power system management approach no longer flts the operation. Thus, it is believed that the blockchain technology is one of the important feasible technical paths for building future large-scale distributed electrical energy systems. An IDEES is inherently with both social and technical characteristics, as a result, a distributed electrical energy system needs to be divided into multiple layers, and at each layer, a blockchain is utilized to model and manage its logicmore » and physical functionalities. The blockchains at difierent layers coordinate with each other and achieve successful operation of the IDEES. Speciflcally, the multi-layer blockchains, named 'blockchain group', consist of distributed data access and service blockchain, intelligent property management blockchain, power system analysis blockchain, intelligent contract operation blockchain, and intelligent electricity trading blockchain. It is expected that the blockchain group can be self-organized into a complex, autonomous and distributed IDEES. In this complex system, frequent and in-depth interactions and computing will derive intelligence, and it is expected that such intelligence can bring stable, reliable and efficient electrical energy production, transmission and consumption.« less

Gyrokinetic turbulence: between idealized estimates and a detailed analysis of nonlinear energy transfers

NASA Astrophysics Data System (ADS)

Teaca, Bogdan; Jenko, Frank; Told, Daniel

2017-04-01

Using large resolution numerical simulations of gyrokinetic (GK) turbulence, spanning an interval ranging from the end of the fluid scales to the electron gyroradius, we study the energy transfers in the perpendicular direction for a proton-electron plasma in a slab equilibrium magnetic geometry. The plasma parameters employed here are relevant to kinetic Alfvén wave turbulence in solar wind conditions. In addition, we use an idealized test representation for the energy transfers between two scales, to aid our understanding of the diagnostics applicable to the nonlinear cascade in an infinite inertial range. For GK turbulence, a detailed analysis of nonlinear energy transfers that account for the separation of energy exchanging scales is performed. Starting from the study of the energy cascade and the scale locality problem, we show that the general nonlocal nature of GK turbulence, captured via locality functions, contains a subset of interactions that are deemed local, are scale invariant (i.e. a sign of asymptotic locality) and possess a locality exponent that can be recovered directly from measurements on the energy cascade. It is the first time that GK turbulence is shown to possess an asymptotic local component, even if the overall locality of interactions is nonlocal. The results presented here and their implications are discussed from the perspective of previous findings reported in the literature and the idea of universality of GK turbulence.

Shallow soil moisture - ground thaw interactions and controls - Part 2: Influences of water and energy fluxes

NASA Astrophysics Data System (ADS)

Guan, X. J.; Spence, C.; Westbrook, C. J.

2010-07-01

The companion paper (Guan et al., 2010) demonstrated variable interactions and correlations between shallow soil moisture and ground thaw in soil filled areas along a wetness spectrum in a subarctic Canadian Precambrian Shield landscape. From wetter to drier, these included a wetland, peatland and soil filled valley. Herein, water and energy fluxes were examined for these same subarctic study sites to discern the key controlling processes on the found patterns. Results showed the presence of surface water was the key control in variable soil moisture and frost table interactions among sites. At the peatland and wetland sites, accumulated water in depressions and flow paths maintained soil moisture for a longer duration than at the hummock tops. These wet areas were often locations of deepest thaw depth due to the transfer of latent heat accompanying lateral surface runoff. Although the peatland and wetland sites had large inundation extent, modified Péclet numbers indicated the relative influence of external and internal hydrological and energy processes at each site were different. Continuous inflow from an upstream lake into the wetland site caused advective and conductive thermal energies to be of equal importance to ground thaw. The absence of continuous surface flow at the peatland and valley sites led to dominance of conductive thermal energy over advective energy for ground thaw. The results suggest that the modified Péclet number could be a very useful parameter to differentiate landscape components in modeling frost table heterogeneity. The calculated water and energy fluxes, and the modified Péclet number provide quantitative explanations for the shallow soil moisture-ground thaw patterns by linking them with hydrological processes and hillslope storage capacity.

Energy transfer dynamics in Light-Harvesting Dendrimers

NASA Astrophysics Data System (ADS)

Melinger, Joseph S.; McMorrow, Dale; Kleiman, Valeria D.

2002-03-01

We explore energy transfer dynamics in light-harvesting phenylacetylene symmetric and asymmetric dendrimers. Femtosecond pump-probe spectroscopy is used to probe the ultrafast dynamics of electronic excitations in these dendrimers. The backbone of the macromolecule consists of branches of increasing conjugation length, creating an energy gradient, which funnels energy to an accepting perylene trap. In the case of the symmetric dendrimer (nanostar), the energy transfer efficiency is known to approach nearly unity, although the nature and timescale of the energy transfer process is still unknown. For the asymmetric dendrimers, energy transfer efficiencies are very high, with the possibility of more complex transfer processes. We experimentally monitor the transport of excitons through the light-harvesting dendrimer. The transients show a number of components, with timescales ranging from <300fs to several tens of picoseconds, revealing the complex photophysics taking place in these macromolecules. We interpret our results in terms of the Förster mechanism in which energy transfer occurs through dipole-dipole interactions.

Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

NASA Astrophysics Data System (ADS)

Moriarty, John A.

1988-08-01

The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while vd3 is weak and attractive for almost empty or filled d bands and maximum in strength and repulsive for half-filled d bands. Full first-principles expressions are then developed for the total two-ion and three-ion potentials and implemented for all 20 3d and 4d transition metals. The first-principles potentials qualitatively display all of the trends predicted by the model results, but they also reflect additional effects, including long-range hybridization tails which must be suitably screened in real-space calculations. Finally, illustrative application of the first-principles potentials is made to the calculation of the [100] phonon spectrum for V and Cr, where the importance of three-ion angular forces is explicitly demonstrated.

Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes

NASA Astrophysics Data System (ADS)

Oliveira, Vytor; Cremer, Dieter

2017-08-01

Utilizing all-electron Dirac-exact relativistic calculations with the Normalized Elimination of the Small Component (NESC) method and the local vibrational mode approach, the transition from metal-halide to metal halogen bonding is determined for Au-complexes interacting with halogen-donors. The local stretching force constants of the metal-halogen interactions reveal a smooth transition from weak non-covalent halogen bonding to non-classical 3-center-4-electron bonding and finally covalent metal-halide bonding. The strongest halogen bonds are found for dialkylaurates interacting with Cl2 or FCl. Differing trends in the intrinsic halogen-metal bond strength, the binding energy, and the electrostatic potential are explained.

The intermolecular interaction in D2 - CX4 and O2 - CX4 (X = F, Cl) systems: Molecular beam scattering experiments as a sensitive probe of the selectivity of charge transfer component.

PubMed

Cappelletti, David; Falcinelli, Stefano; Pirani, Fernando

2016-10-07

Gas phase collisions of a D 2 projectile by CF 4 and by CCl 4 targets have been investigated with the molecular beam technique. The integral cross section, Q, has been measured for both collisional systems in the thermal energy range and oscillations due to the quantum "glory" interference have been resolved in the velocity dependence of Q. The analysis of the measured Q(v) data provided novel information on the anisotropic potential energy surfaces of the studied systems at intermediate and large separation distances. The relative role of the most relevant types of contributions to the global interaction has been characterized. Extending the phenomenology of a weak intermolecular halogen bond, the present work demonstrates that while D 2 - CF 4 is basically bound through the balance between size (Pauli) repulsion and dispersion attraction, an appreciable intermolecular bond stabilization by charge transfer is operative in D 2 - CCl 4 . We also demonstrated that the present analysis is consistent with that carried out for the F( 2 P)-D 2 and Cl( 2 P)-D 2 systems, previously characterized by scattering experiments performed with state-selected halogen atom beams. A detailed comparison of the present and previous results on O 2 -CF 4 and O 2 -CCl 4 systems pinpointed striking differences in the behavior of hydrogen and oxygen molecules when they interact with the same partner, mainly due to the selectivity of the charge transfer component. The present work contributes to cast light on the nature and role of the intermolecular interaction in prototype systems, involving homo-nuclear diatoms and symmetric halogenated molecules.

Role of water mediated interactions in protein-protein recognition landscapes.

PubMed

Papoian, Garegin A; Ulander, Johan; Wolynes, Peter G

2003-07-30

The energy landscape picture of protein folding and binding is employed to optimize a number of pair potentials for direct and water-mediated interactions in protein complex interfaces. We find that water-mediated interactions greatly complement direct interactions in discriminating against various types of trap interactions that model those present in the cell. We highlight the context dependent nature of knowledge-based binding potentials, as contrasted with the situation for autonomous folding. By performing a Principal Component Analysis (PCA) of the corresponding interaction matrixes, we rationalize the strength of the recognition signal for each combination of the contact type and reference trap states using the differential in the idealized "canonical" amino acid compositions of native and trap layers. The comparison of direct and water-mediated contact potential matrixes emphasizes the importance of partial solvation in stabilizing charged groups in the protein interfaces. Specific water-mediated interresidue interactions are expected to influence significantly the kinetics as well as thermodynamics of protein association.

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions.

PubMed

Kurnosov, A; Cacciatore, M; Pirani, F; Laganà, A; Martí, C; Garcia, E

2017-07-13

We report in this paper an investigation on energy transfer processes from vibration to vibration and/or translation in thermal and subthermal regimes for the O 2 + N 2 system performed using quantum-classical calculations on different empirical, semiempirical, and ab initio potential energy surfaces. In particular, the paper focuses on the rationalization of the non-Arrhenius behavior (inversion of the temperature dependence) of the quasi-resonant vibration-to-vibration energy transfer transition rate coefficients at threshold. To better understand the microscopic nature of the involved processes, we pushed the calculations to the detail of the related cross sections and analyzed the impact of the medium and long-range components of the interaction on them. Furthermore, the variation with temperature of the dependence of the quasi-resonant rate coefficient on the vibrational energy gap between initial and final vibrational states and the effectiveness of quantum-classical calculations to overcome the limitations of the purely classical treatments were also investigated. These treatments, handled in an open molecular science fashion by chaining data and competencies of the various laboratories using a grid empowered molecular simulator, have allowed a rationalization of the dependence of the computed rate coefficients in terms of the distortion of the O 2 -N 2 configuration during the diatom-diatom collisions. A way of relating such distortions to a smooth and continuous progress variable, allowing a proper evolution from both long to closer range formulation of the interaction and from its entrance to exit channel (through the strong interaction region) relaxed graphical representations, is also discussed in the paper.

Interscale energy transfer in the merger of wakes of a multiscale array of rectangular cylinders

NASA Astrophysics Data System (ADS)

Baj, Pawel; Buxton, Oliver R. H.

2017-11-01

The near wake of a flow past a multiscale array of bars is studied by means of particle image velocimetry (PIV). The aim of this research is to understand the nature of multiscale flows, where multiple coherent motions of nonuniform sizes and characteristic frequencies (i.e., sheddings of particular bars in our considered case) interact with each other. The velocity fields acquired from the experiments are triple decomposed into their mean, a number of coherent fluctuations, and their stochastic part according to a triple decomposition technique introduced recently by Baj et al., Phys. Fluids 27, 075104 (2015), 10.1063/1.4923744. This nonstandard approach allows us to monitor the interactions between different coherent fluctuations representative of sheddings of the particular bars. Further, additional equations governing the kinetic energy of the recognized velocity components are derived to provide better insight into the dynamics of these interactions. Interestingly, apart from the coherent fluctuations associated with sheddings, some additional, secondary coherent fluctuations are also recognized. These seem to appear as a result of nonlinear triadic interactions between the primary shedding modes when the two shedding structures of different characteristic frequencies are in close proximity to one another. The secondary coherent motions are almost exclusively supplied with energy by the primary coherent motions, whereas the latter are driven by the mean flow. It is also found that the coherent fluctuations play an important role in exciting the stochastic fluctuations, as the energy is not fed to the stochastic fluctuations directly from the mean flow but rather through the coherent modes.

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

Authors, Various

Planning a rational energy future requires anticipating the environmental consequences of various technologies. This is difficult to do with precision as the effects of pollutants are often determined by interactions between and among complex physical (abiotic) and biological (biotic) systems. A given pollutant may affect human beings through direct exposure or indirectly through inducing changes to biological systems which humans need to utilize. The concentration of a toxin in the food chain or the destruction of organisms necessary for the maintenance of high quality water are examples of indirect effects. Pollutants can be transformed and/or degraded as they establish residencemore » in various components of an ecosystem. Anticipation and amelioration of pollutant effects involves the integration of a vast range of data. This data includes: (1) physical and chemical characterization cf the pollutant as it enters the environment; (2) determining effects on the various components (biotic and abiotic) within the context of the functioning ecosystem of interest; (3) transformation in movements and/or degradation of the pollutant within that ecosystem and within specific organisms and physical components; and (4) determining a detailed biochemical and biological picture of the interactions of pollutants with particular organisms and/or their cellular components judged salient for various processes. The major programs described below are designed to answer parts of the above fundamental questions relevant to pollutants generated by energy related technologies. Their emphasis is on anticipating consequences to the biological components of various ecosystems. The work ranges from studies involving parts of a single cell (the membranes) to studies involving the whole ecosystem (in the pelagic zone of a lake). The programs take advantage of expertise and technical abilities present at LBL. Two small exploratory projects which were of brief duration and not related to anticipating biological effects of pollutants are included in this section. They concern geothermal technology and its improvement using techniques based on organic and physical properties of certain materials.« less

Interactions of NO{sub 2}{sup {minus}} and SO{sub 3}{sup 2{minus}} with organic triplets. Charge transfer versus energy transfer: The role of reorganization energy in triplet-anion interactions and spectroscopic methods for its evaluation

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

Loeff, I.; Treinin, A.; Linschitz, H.

1992-06-25

Charge-transfer (CT) and energy-transfer (NT) interactions of simple anions with organic triplets are reviewed and discussed in connection with new quenching rate constant (K{sub q}) and radical yield measurements for SO{sub 3}{sup 2{minus}} and No{sub 2}{sup {minus}}. In the latter case both processes may occur at high organic triplet energies. Reorganization energies for one-electron oxidations are obtained for several anions, using data on charge-transfer-to-solvent (CTTS) spectra and photoelectron emission thresholds, which like the kinetic parameters of Marcus-Hush theory, also reflect Franck-Condon strains. The results, combined with thermodynamic free energies, give vertical redox potentials which correlate better than do equilibrium potentialsmore » with quenching rates. The theoretical basis for correlation between k{sub q} and Hv{sub CTTS} is discussed in the framework of Marcus rate theory. Assigning the total reorganization energy in the CT quenching reaction to the small anion component of the D-A pair gives reasonable agreement with data on quenching of dye triplets but too slow rates for aryl carbonyl triplets where exciplex formation may possibly occur. The optical reorganization energy for NO{sub 2}{sup {minus}} leads to values of the thermal self-exchange rate agreeing with those computed from the Marcus-Hush cross-relations, which also neglect bonding effects. The mechanism of NO{sub 2}{sup {minus}} interaction with triplets is discussed in detail, including indirect kinetic evidence for quenching of a short-lived exciplex by NO{sub 2}{sup {minus}} without radical formation. The possibility of reduction by triplet NO{sub 2}{sup {minus}} formed by initial NT from the organic triplet is also considered. Finally, a scheme is presented involving an equilibrium between CT and NT states and relating the free energy difference between these states to radical yields. 54 refs., 8 figs., 3 tabs.« less

D-amino acids inhibit initial bacterial adhesion: thermodynamic evidence.

PubMed

Xing, Su-Fang; Sun, Xue-Fei; Taylor, Alicia A; Walker, Sharon L; Wang, Yi-Fu; Wang, Shu-Guang

2015-04-01

Bacterial biofilms are structured communities of cells enclosed in a self-produced hydrated polymeric matrix that can adhere to inert or living surfaces. D-Amino acids were previously identified as self-produced compounds that mediate biofilm disassembly by causing the release of the protein component of the polymeric matrix. However, whether exogenous D-amino acids could inhibit initial bacterial adhesion is still unknown. Here, the effect of the exogenous amino acid D-tyrosine on initial bacterial adhesion was determined by combined use of chemical analysis, force spectroscopic measurement, and theoretical predictions. The surface thermodynamic theory demonstrated that the total interaction energy increased with more D-tyrosine, and the contribution of Lewis acid-base interactions relative to the change in the total interaction energy was much greater than the overall nonspecific interactions. Finally, atomic force microscopy analysis implied that the hydrogen bond numbers and adhesion forces decreased with the increase in D-tyrosine concentrations. D-Tyrosine contributed to the repulsive nature of the cell and ultimately led to the inhibition of bacterial adhesion. This study provides a new way to regulate biofilm formation by manipulating the contents of D-amino acids in natural or engineered systems. © 2014 Wiley Periodicals, Inc.

A study of the energy dependence of the underlying event in proton-antiproton collisions

DOE PAGES

Aaltonen, T.

2015-11-23

We study charged particle production (p T > 0.5 GeV/c, |η| < 0.8) in proton-antiproton collisions at 300 GeV, 900 GeV, and 1.96 TeV. We use the direction of the charged particle with the largest transverse momentum in each event to define three regions of η-Φspace; “toward”, “away”, and “transverse”. Furthermore, the average number and the average scalar p T sum of charged particles in the transverse region are sensitive to the modeling of the “underlying event”. The transverse region is divided into a MAX and MIN transverse region, which helps separate the “hard component” (initial and final-state radiation) frommore » the “beam-beam remnant” and multiple parton interaction components of the scattering. We found that the center-of-mass energy dependence of the various components of the event are studied in detail. The data presented here can be used to constrain and improve QCD Monte Carlo models, resulting in more precise predictions at the LHC energies of 13 and 14 TeV.« less

Holographic dark energy with linearly varying deceleration parameter and escaping big rip singularity of the Bianchi type-V universe

NASA Astrophysics Data System (ADS)

Sarkar, Sanjay

2014-08-01

The present work deals with the accretion of two minimally interacting fluids: dark matter and a hypothetical isotropic fluid as the holographic dark energy components onto black hole and wormhole in a spatially homogeneous and anisotropic Bianchi type-V universe. To obtain an exact solution of the Einstein's field equations, we use the assumption of linearly varying deceleration parameter. Solution describes effectively the actual acceleration and indicates a big rip type future singularity of the universe. We have studied the evolution of the mass of black hole and the wormhole embedded in this anisotropic universe in order to reproduce a stable universe protected against future-time singularity. It is observed that the accretion of these dark components leads to a gradual decrease and increase of black hole and wormhole mass respectively. Finally, we have found that contrary to our previous case (Sarkar in Astrophys. Space. Sci. 341:651, 2014a), the big rip singularity of the universe with a divergent Hubble parameter of this dark energy model may be avoided by a big trip.

Normal and Tangential Momentum Accommodation for Earth Satellite Conditions

NASA Technical Reports Server (NTRS)

Knechtel, Earl D.; Pitts, William C.

1973-01-01

Momentum accommodation was determined experimentally for gas-surface interactions simulating in a practical way those of near-earth satellites. Throughout the ranges of gas energies and incidence angles of interest for earth-conditions, two components of force were measured by means of a vacuum microbalance to determine the normal and tangential momentum-accommodation coefficients for nitrogen ions on technical-quality aluminum surfaces. For these experimental conditions, the electrodynamics of ion neutralization near the surface indicate that results for nitrogen ions should differ relatively little from those for nitrogen molecules, which comprise the largest component of momentum flux for near-earth satellites. The experimental results indicated that both normal and tangential momentum-accommodation coefficients varied widely with energy, tending to be relatively well accommodated at the higher energies, but becoming progressively less accommodated as the energy was reduced to and below that for earth-satellite speeds. Both coefficients also varied greatly with incidence angle, the normal momentum becoming less accommodated as the incidence angle became more glancing, whereas the tangential momentum generally became more fully accommodated. For each momentum coefficient, an empirical correlation function was obtained which closely approximated the experimental results over the ranges of energy and incidence angle. Most of the observed variations of momentum accommodation with energy and incidence angle were qualitatively indicated by a calculation using a three-dimensional model that simulated the target surface by a one-dimensional attractive potential and hard sphere reflectors.

Experimental Analysis of Detergency Phenomena and Investigation of a Next-generation Detergency System.

PubMed

Gotoh, Keiko

2017-01-01

The detergency of products, mainly textiles, was evaluated using various experimental systems and discussed from the viewpoint of interfacial phenomena. The detergency phenomena observed for geometrically simple model systems were explained in terms of the total potential energy of interaction between the soil and the substrate, which was calculated as the sum of the electrical double layer, Lifshitzvan der Waals, and acid-base interactions using electrokinetic potentials and surface free energy components. Cleaning experiments using artificially soiled fabrics were performed using electro-osmotic flow and ultrasound as mechanical actions for soil removal, and the results were compared with those obtained with mechanical actions commonly used in textile washing. Simultaneous hydrophilization of the substrate and soil by an atmospheric pressure plasma jet remarkably improved the detergency in aqueous solutions. The application of the atmospheric pressure plasma jet to anti-fouling textiles was also proposed.

Superfluidity of dipolar excitons in a transition metal dichalcogenide double layer

NASA Astrophysics Data System (ADS)

Berman, Oleg L.; Kezerashvili, Roman Ya.

2017-09-01

We study formation and superfluidity of dipolar excitons in double layer heterostructures formed by two transition metal dichalcogenide (TMDC) atomically thin layers. Considering screening effects for an electron-hole interaction via the harmonic oscillator approximation for the Keldysh potential, the analytical expressions for the exciton energy spectrum and the mean field critical temperature Tc for the superfluidity are obtained. It is shown that binding energies of A excitons are larger than for B excitons. The mean field critical temperature for a two-component dilute exciton system in a TMDC double layer is analyzed and shown that the latter is an increasing function of the factor Q , determined by the effective masses of A and B excitons and their reduced mass. Comparison of the calculations for Tc performed by employing the Coulomb and Keldysh interactions demonstrates the importance of screening effects in TMDC.

Capacitance-Voltage (CV) Measurement of Type-2 Superlattice Photodiodes

DTIC Science & Technology

2016-01-05

interlayer tunneling of carriers without the requirement of an external bias or additional doping. The resulting energy gap depends upon the layer...design which involves the interaction of electrons and holes via tunneling through adjacent barriers. By adjusting the Conduction Miniband Valance...design the effective masses can be increased further to reduce the tunneling current, which is a major component of the dark current in MCT detectors

A high-resolution Godunov method for compressible multi-material flow on overlapping grids

NASA Astrophysics Data System (ADS)

Banks, J. W.; Schwendeman, D. W.; Kapila, A. K.; Henshaw, W. D.

2007-04-01

A numerical method is described for inviscid, compressible, multi-material flow in two space dimensions. The flow is governed by the multi-material Euler equations with a general mixture equation of state. Composite overlapping grids are used to handle complex flow geometry and block-structured adaptive mesh refinement (AMR) is used to locally increase grid resolution near shocks and material interfaces. The discretization of the governing equations is based on a high-resolution Godunov method, but includes an energy correction designed to suppress numerical errors that develop near a material interface for standard, conservative shock-capturing schemes. The energy correction is constructed based on a uniform-pressure-velocity flow and is significant only near the captured interface. A variety of two-material flows are presented to verify the accuracy of the numerical approach and to illustrate its use. These flows assume an equation of state for the mixture based on the Jones-Wilkins-Lee (JWL) forms for the components. This equation of state includes a mixture of ideal gases as a special case. Flow problems considered include unsteady one-dimensional shock-interface collision, steady interaction of a planar interface and an oblique shock, planar shock interaction with a collection of gas-filled cylindrical inhomogeneities, and the impulsive motion of the two-component mixture in a rigid cylindrical vessel.

Theoretical study of aromatic-antiaromatic pairs as material in organic solar cells of double light harvesting

NASA Astrophysics Data System (ADS)

Martinez, Iván; Schott, Eduardo; Chávez, Ivonne; Manríquez, Juan Manuel; Zarate, Ximena

2016-08-01

Molecular light harvesting components of organic solar cells containing antiaromatic and aromatic molecules as organic semiconductors were studied. We found that antiaromatic molecules with indacene core can act as acceptors looking for new options to assemble donor/acceptor interfaces. This is supported by their properties such as molecular orbitals energies, rigid fused core that could promote π-π intermolecular interactions imparting ordered nanostructures, that let high charge mobility thanks to their properly low reorganization energy and the optimum energy offsets of the donor/acceptor interfaces. It was found that pentacene might be an excellent donor and the benzo[g]benz[6,7]indeno[1,2-b]fluorene could act as an acceptor.

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.

Detection of Ultrahigh-Energy Cosmic Rays with the Auger Engineering Radio Array

NASA Astrophysics Data System (ADS)

Krause, Raphael; Pierre Auger Collaboration

2017-02-01

Ultrahigh-energy cosmic rays interact with the Earth's atmosphere and produce great numbers of secondary particles forming an extensive air shower. These air showers emit radiation in the radio frequency range which delivers important information about the processes of radio emission in extensive air showers and properties of the primary cosmic rays, e.g. arrival direction, energy and mass with a duty cycle close to 100%. The radio extension of the world's largest cosmic-ray experiment, the Pierre Auger Observatory, is called the Auger Engineering Radio Array (AERA). In addition to the particle and fluorescence detectors of the Pierre Auger Observatory, AERA investigates the electromagnetic component of extensive air showers using 153 autonomous radio stations on an area of 17km2 .

Experimental design to generate strong shear layers in a high-energy-density plasma

NASA Astrophysics Data System (ADS)

Harding, E. C.; Drake, R. P.; Aglitskiy, Y.; Gillespie, R. S.; Grosskopf, M. J.; Weaver, J. L.; Velikovich, A. L.; Visco, A.; Ditmar, J. R.

2010-06-01

The development of a new experimental system for generating a strong shear flow in a high-energy-density plasma is described in detail. The targets were designed with the goal of producing a diagnosable Kelvin-Helmholtz (KH) instability, which plays an important role in the transition turbulence but remains relatively unexplored in the high-energy-density regime. To generate the shear flow the Nike laser was used to drive a flow of Al plasma over a low-density foam surface with an initial perturbation. The interaction of the Al and foam was captured with a spherical crystal imager using 1.86 keV X-rays. The selection of the individual targets components is discussed and results are presented.

Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.

Single event effects in high-energy accelerators

NASA Astrophysics Data System (ADS)

García Alía, Rubén; Brugger, Markus; Danzeca, Salvatore; Cerutti, Francesco; de Carvalho Saraiva, Joao Pedro; Denz, Reiner; Ferrari, Alfredo; Foro, Lionel L.; Peronnard, Paul; Røed, Ketil; Secondo, Raffaello; Steckert, Jens; Thurel, Yves; Toccafondo, Iacocpo; Uznanski, Slawosz

2017-03-01

The radiation environment encountered at high-energy hadron accelerators strongly differs from the environment relevant for space applications. The mixed-field expected at modern accelerators is composed of charged and neutral hadrons (protons, pions, kaons and neutrons), photons, electrons, positrons and muons, ranging from very low (thermal) energies up to the TeV range. This complex field, which is extensively simulated by Monte Carlo codes (e.g. FLUKA) is due to beam losses in the experimental areas, distributed along the machine (e.g. collimation points) and deriving from the interaction with the residual gas inside the beam pipe. The resulting intensity, energy distribution and proportion of the different particles largely depends on the distance and angle with respect to the interaction point as well as the amount of installed shielding material. Electronics operating in the vicinity of the accelerator will therefore be subject to both cumulative damage from radiation (total ionizing dose, displacement damage) as well as single event effects which can seriously compromise the operation of the machine. This, combined with the extensive use of commercial-off-the-shelf components due to budget, performance and availability reasons, results in the need to carefully characterize the response of the devices and systems to representative radiation conditions.

FERMI STUDY OF 5–300 GeV EMISSION FROM THE HIGH-MASS PULSAR BINARY PSR B1259-63/LS 2883

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

Xing, Yi; Wang, Zhongxiang; Takata, Jumpei

2016-09-01

We report the results from our detailed analysis of the Fermi Large Area Telescope data for the pulsar binary PSR B1259−63/LS 2883. During the GeV flares that occurred when the pulsar was in the periastron passages, we have detected a 5–300 GeV component at ≃5 σ in emission from the binary. The detection verifies the presence of the component that has been marginally found in previous studies of the binary. Furthermore, we have discovered that this component was marginally present even in the quiescent state of the binary, specifically the mean anomaly phase 0.7–0.9. The component can be described bymore » a power law with a photon index Γ ∼ 1.4, and the flux in the flares is approximately one order of magnitude higher than that in quiescence. We discuss the origin of this component. It likely arises from the inverse-Compton process: due to the interaction between the winds from the pulsar and its massive companion, high-energy particles from the shock scatter the seed photons from the companion to GeV/TeV energies. Based on this scenario, model fits to the broad-band X-ray to TeV spectra of the binary in the flaring and quiescent states are provided.« less

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer-template interactions in imprinting of 1,2,3-trichlorobenzene.

PubMed

Cleland, Dougal; Olsson, Gustaf D; Karlsson, Björn C G; Nicholls, Ian A; McCluskey, Adam

2014-02-07

The interactions between each component of the pre-polymerisation mixtures used in the synthesis of molecularly imprinted polymers (MIP) specific for 1,2,3,4,5-pentachlorobenzene (1) and 1,2,3-trichlorobenzene (2) were examined in four molecular dynamics simulations. These simulations revealed that the relative frequency of functional monomer-template (FM-T) interactions was consistent with results obtained by the synthesis and evaluation of the actual MIPs. The higher frequency of 1 interaction with trimethylstyrene (TMS; 54.7%) than 1 interaction with pentafluorostyrene (PFS; 44.7%) correlated with a higher imprinting factor (IF) of 2.1 vs. 1.7 for each functional monomer respectively. The higher frequency of PFS interactions with 2 (29.6%) than TMS interactions with 2 (1.9%) also correlated well with the observed differences in IF (3.7) of 2 MIPs imprinted using PFS as the FM than the IF (2.8) of 2 MIPs imprinted using TMS as the FM. The TMS-1 interaction dominated the molecular simulation due to high interaction energies, but the weaker TMS-2 resulted in low interaction maintenance, and thus lower IF values. Examination of the other pre-polymerisation mixture components revealed that the low levels of TMS-2 interaction was, in part, due to interference caused by the cross linker (CL) ethyleneglycol dimethylacrylate (EGDMA) interactions with TMS. The main reason was, however, attributed to MeOH interactions with TMS in both a hydrogen bond and perpendicular configuration. This positioned a MeOH directly above the π-orbital of all TMS for an average of 63.8% of MD2 creating significant interference to π-π stacking interactions between 2 and TMS. These findings are consistent with the deviation from the 'normal' molecularly imprinted polymer synthesis ratio of 1 : 4 : 20 (T : FM : CL) of 20 : 1 : 29 and 15 : 6 : 29 observed with 2 and TMS and PFS respectively. Our molecular dynamics simulations correctly predicted the high level of interference from other MIP synthesis components. The effect on PFS-1 interaction by MeOH was significantly lower and thus this system was not adversely affected.

Supramolecular Structures with Blood Plasma Proteins, Sugars and Nanosilica

NASA Astrophysics Data System (ADS)

Turov, V. V.; Gun'ko, V. M.; Galagan, N. P.; Rugal, A. A.; Barvinchenko, V. M.; Gorbyk, P. P.

Supramolecular structures with blood plasma proteins (albumin, immunoglobulin and fibrinogen (HPF)), protein/water/silica and protein/water/ silica/sugar (glucose, fructose and saccharose) were studied by NMR, adsorption, IR and UV spectroscopy methods. Hydration parameters, amounts of weakly and strongly bound waters and interfacial energy (γ S) were determined over a wide range of component concentrations. The γ S(C protein,C silica) graphs were used to estimate the energy of protein-protein, protein-surface and particle-particle interactions. It was shown that interfacial energy of self-association (γ as) of protein molecules depends on a type of proteins. A large fraction of water bound to proteins can be displaced by sugars, and the effect of disaccharide (saccharose) was greater than that of monosugars. Changes in the structural parameters of cavities in HPF molecules and complexes with HPF/silica nanoparticles filled by bound water were analysed using NMR-cryoporometry showing that interaction of proteins with silica leads to a significant decrease in the amounts of water bound to both protein and silica surfaces. Bionanocomposites with BSA/nanosilica/sugar can be used to influence states of living cells and tissues after cryopreservation or other treatments. It was shown that interaction of proteins with silica leads to strong decrease in the volume of all types of internal cavities filled by water.

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.

Skyrme interaction to second order in nuclear matter

NASA Astrophysics Data System (ADS)

Kaiser, N.

2015-09-01

Based on the phenomenological Skyrme interaction various density-dependent nuclear matter quantities are calculated up to second order in many-body perturbation theory. The spin-orbit term as well as two tensor terms contribute at second order to the energy per particle. The simultaneous calculation of the isotropic Fermi-liquid parameters provides a rigorous check through the validity of the Landau relations. It is found that published results for these second order contributions are incorrect in most cases. In particular, interference terms between s-wave and p-wave components of the interaction can contribute only to (isospin or spin) asymmetry energies. Even with nine adjustable parameters, one does not obtain a good description of the empirical nuclear matter saturation curve in the low density region 0\\lt ρ \\lt 2{ρ }0. The reason for this feature is the too strong density-dependence {ρ }8/3 of several second-order contributions. The inclusion of the density-dependent term \\frac{1}{6}{t}3{ρ }1/6 is therefore indispensable for a realistic description of nuclear matter in the Skyrme framework.

Fierz Convergence Criterion: A Controlled Approach to Strongly Interacting Systems with Small Embedded Clusters.

PubMed

Ayral, Thomas; Vučičević, Jaksa; Parcollet, Olivier

2017-10-20

We present an embedded-cluster method, based on the triply irreducible local expansion formalism. It turns the Fierz ambiguity, inherent to approaches based on a bosonic decoupling of local fermionic interactions, into a convergence criterion. It is based on the approximation of the three-leg vertex by a coarse-grained vertex computed from a self-consistently determined cluster impurity model. The computed self-energies are, by construction, continuous functions of momentum. We show that, in three interaction and doping regimes of the two-dimensional Hubbard model, self-energies obtained with clusters of size four only are very close to numerically exact benchmark results. We show that the Fierz parameter, which parametrizes the freedom in the Hubbard-Stratonovich decoupling, can be used as a quality control parameter. By contrast, the GW+extended dynamical mean field theory approximation with four cluster sites is shown to yield good results only in the weak-coupling regime and for a particular decoupling. Finally, we show that the vertex has spatially nonlocal components only at low Matsubara frequencies.

Selective molecular annealing: in situ small angle X-ray scattering study of microwave-assisted annealing of block copolymers.

PubMed

Toolan, Daniel T W; Adlington, Kevin; Isakova, Anna; Kalamiotis, Alexis; Mokarian-Tabari, Parvaneh; Dimitrakis, Georgios; Dodds, Christopher; Arnold, Thomas; Terrill, Nick J; Bras, Wim; Hermida Merino, Daniel; Topham, Paul D; Irvine, Derek J; Howse, Jonathan R

2017-08-09

Microwave annealing has emerged as an alternative to traditional thermal annealing approaches for optimising block copolymer self-assembly. A novel sample environment enabling small angle X-ray scattering to be performed in situ during microwave annealing is demonstrated, which has enabled, for the first time, the direct study of the effects of microwave annealing upon the self-assembly behavior of a model, commercial triblock copolymer system [polystyrene-block-poly(ethylene-co-butylene)-block-polystyrene]. Results show that the block copolymer is a poor microwave absorber, resulting in no change in the block copolymer morphology upon application of microwave energy. The block copolymer species may only indirectly interact with the microwave energy when a small molecule microwave-interactive species [diethylene glycol dibenzoate (DEGDB)] is incorporated directly into the polymer matrix. Then significant morphological development is observed at DEGDB loadings ≥6 wt%. Through spatial localisation of the microwave-interactive species, we demonstrate targeted annealing of specific regions of a multi-component system, opening routes for the development of "smart" manufacturing methodologies.

Experimental characterization of an ultra-fast Thomson scattering x-ray source with three-dimensional time and frequency-domain analysis

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

Kuba, J; Slaughter, D R; Fittinghoff, D N

We present a detailed comparison of the measured characteristics of Thomson backscattered x-rays produced at the PLEIADES (Picosecond Laser-Electron Interaction for the Dynamic Evaluation of Structures) facility at Lawrence Livermore National Laboratory to predicted results from a newly developed, fully three-dimensional time and frequency-domain code. Based on the relativistic differential cross section, this code has the capability to calculate time and space dependent spectra of the x-ray photons produced from linear Thomson scattering for both bandwidth-limited and chirped incident laser pulses. Spectral broadening of the scattered x-ray pulse resulting from the incident laser bandwidth, perpendicular wave vector components in themore » laser focus, and the transverse and longitudinal phase space of the electron beam are included. Electron beam energy, energy spread, and transverse phase space measurements of the electron beam at the interaction point are presented, and the corresponding predicted x-ray characteristics are determined. In addition, time-integrated measurements of the x-rays produced from the interaction are presented, and shown to agree well with the simulations.« less

The qqqqq components and hidden flavor contributions to the baryon magnetic moments

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

An, C. S.; Li, Q. B.; Riska, D. O.

2006-11-15

The contributions from the qqqqq components to the magnetic moments of the octet as well as the {delta}{sup ++} and {omega}{sup -} decuplet baryons are calculated for the configurations that are expected to have the lowest energy if the hyperfine interaction depends on both spin and flavor. The contributions from the uu,dd, and the ss components are given separately. It is shown that addition of qqqqq admixtures to the ground state baryons can improve the overall description of the magnetic moments of the baryon octet and decuplet in the quark model without SU(3) flavor symmetry breaking, beyond that of themore » different constituent masses of the strange and light-flavor quarks. The explicit flavor (and spin) wave functions for all the possible configurations of the qqqqq components with light and strange qq pairs are given for the baryon octet and decuplet. Admixtures of {approx}10% of the qqqqq configuration where the flavor-spin symmetry is [4]{sub FS}[22]{sub F}[22]{sub S}, which is likely to have the lowest energy, in particular reduces the deviation from the empirical values of the magnetic moments {sigma}{sup -} and the {xi}{sup 0} compared with the static qqq quark model.« less

Wind Energy Program Summary. Volume 2: Research summaries, fiscal year 1988

NASA Astrophysics Data System (ADS)

1989-04-01

Activities by the Federal Wind Energy program since the early 1980s have focused on developing a technology base necessary for industry to demonstrate the viability of wind energy as an alternative energy supply. The Federal Wind Energy Program's research has targeted the sciences of wind turbine dynamics and the development of advanced components and systems. These efforts have resulted in major advancements toward the development and commercialization of wind technology as an alternative energy source. The installation of more than 16,000 wind turbines in California by the end of 1987 provides evidence that commercial use of wind energy technology can be a viable source of electric power. Research in wind turbine sciences has focused on atmospheric fluid dynamics, aerodynamics, and structural dynamics. As outlines in the projects that are described in this document, advancements in atmospheric fluid dynamics have been made through the development and refinement of wind characterization models and wind/rotor interaction prediction codes. Recent gains in aerodynamics can be attributed to a better understanding of airfoil operations, using innovative research approaches such as flow-visualization techniques. Qualitative information and data from laboratory and field tests are being used to document fatigue damage processes. These data are being used to develop new theories and data bases for structural dynamics, and will help to achieve long-term unit life and lower capital and maintenance costs. Material characterization and modeling techniques have been improved to better analyze effects of stress and fatigue on system components.

Assessment of flywheel energy storage for spacecraft power systems

NASA Technical Reports Server (NTRS)

Rodriguez, G. E.; Studer, P. A.; Baer, D. A.

1983-01-01

The feasibility of inertial energy storage in a spacecraft power system is evaluated on the basis of a conceptual integrated design that encompasses a composite rotor, magnetic suspension, and a permanent magnet (PM) motor/generator for a 3-kW orbital average payload at a bus distribution voltage of 250 volts dc. The conceptual design, which evolved at the Goddard Space Flight Center (GSFC), is referred to as a Mechanical Capacitor. The baseline power system configuration selected is a series system employing peak-power-tracking for a Low Earth-Orbiting application. Power processing, required in the motor/generator, provides a potential alternative configurations that can only be achieved in systems with electrochemical energy storage by the addition of power processing components. One such alternative configuration provides for peak-power-tracking of the solar array and still maintains a regulated bus, without the expense of additional power processing components. Precise speed control of the two counterrotating wheels is required to reduce interaction with the attitude control system (ACS) or alternatively, used to perform attitude control functions. Critical technologies identified are those pertaining to the energy storage element and are prioritized as composite wheel development, magnetic suspension, motor/generator, containment, and momentum control. Comparison with a 3-kW, 250-Vdc power system using either NiCd or NiH2 for energy storage results in a system in which inertial energy storage offers potential advantages in lifetime, operating temperature, voltage regulation, energy density, charge control, and overall system weight reduction.

Multiplicity distributions of shower particles and target fragments in 84 Kr 36-emulsion interactions at 1 GeV per nucleon

NASA Astrophysics Data System (ADS)

Singh, M. K.; Soma, A. K.; Pathak, Ramji; Singh, V.

2014-03-01

This article focuses on multiplicity distributions of shower particles and target fragments for interaction of 84 Kr 36 with NIKFI BR-2 nuclear emulsion target at kinetic energy of 1 GeV per nucleon. Experimental multiplicity distributions of shower particles, grey particles, black particles and heavily ionization particles are well described by multi-component Erlang distribution of multi-source thermal model. We have observed a linear correlation in multiplicities for the above mentioned particles or fragments. Further experimental studies have shown a saturation phenomenon in shower particle multiplicity with the increase of target fragment multiplicity.

On a possibility of inelasticity partial coefficient K sub gamma determination in pi C and pi Pb interactions at 10 to the 14th power eV (experiment PAMIR 1)

NASA Technical Reports Server (NTRS)

Borisov, A. S.; Cherdyntseva, K. V.; Guseva, Z. M.; Denisova, V. G.; Dunaevsky, A. M.; Kanevskaya, E. A.; Maximenko, V. M.; Nam, R. A.; Pashkov, S. V.; Puchkov, V. S.

1985-01-01

The investigation of hadron-nuclear interactions in Pamir experiment is carried out by means of X-ray emulsion chambers of two types: carbon (C) and lead (Pb). While comparing the results from the chambers of both types it was found a discrepancy in n sub h and E sub h(1)R values. The observed discrepancy in C and Pb chambers is connected with the difference in values of effective coefficients of energy transfer to the soft component K sub eff for C and Pb chambers.

Extreme supernova models for the super-luminous transient ASASSN-15LH

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

Chatzopoulos, Emmanouil; Wheeler, John C.; Vinko, J.

The recent discovery of the unprecedentedly super-luminous transient ASASSN-15lh (or SN 2015L) with its UV-bright secondary peak challenges all the power-input models that have been proposed for super-luminous supernovae. Here we examine some of the few viable interpretations of ASASSN-15lh in the context of a stellar explosion, involving combinations of one or more power inputs. We model the light curve of ASASSN-15lh with a hybrid model that includes contributions from magnetar spin-down energy and hydrogen-poor circumstellar interaction. We also investigate models of pure circumstellar interaction with a massive hydrogen-deficient shell and discuss the lack of interaction features in the observedmore » spectra. We find that, as a supernova, ASASSN-15lh can be best modeled by the energetic core-collapse of an ~40 M ⊙ star interacting with a hydrogen-poor shell of ~20 M ⊙. The circumstellar shell and progenitor mass are consistent with a rapidly rotating pulsational pair-instability supernova progenitor as required for strong interaction following the final supernova explosion. Additional energy injection by a magnetar with an initial period of 1–2 ms and magnetic field of 0.1–1 × 10 14 G may supply the excess luminosity required to overcome the deficit in single-component models, but this requires more fine-tuning and extreme parameters for the magnetar, as well as the assumption of efficient conversion of magnetar energy into radiation. As a result, we thus favor a single-input model where the reverse shock formed in a strong SN ejecta–circumstellar matter interaction following a very powerful core-collapse SN explosion can supply the luminosity needed to reproduce the late-time UV-bright plateau.« less

Extreme supernova models for the super-luminous transient ASASSN-15LH

DOE PAGES

Chatzopoulos, Emmanouil; Wheeler, John C.; Vinko, J.; ...

2016-09-07

The recent discovery of the unprecedentedly super-luminous transient ASASSN-15lh (or SN 2015L) with its UV-bright secondary peak challenges all the power-input models that have been proposed for super-luminous supernovae. Here we examine some of the few viable interpretations of ASASSN-15lh in the context of a stellar explosion, involving combinations of one or more power inputs. We model the light curve of ASASSN-15lh with a hybrid model that includes contributions from magnetar spin-down energy and hydrogen-poor circumstellar interaction. We also investigate models of pure circumstellar interaction with a massive hydrogen-deficient shell and discuss the lack of interaction features in the observedmore » spectra. We find that, as a supernova, ASASSN-15lh can be best modeled by the energetic core-collapse of an ~40 M ⊙ star interacting with a hydrogen-poor shell of ~20 M ⊙. The circumstellar shell and progenitor mass are consistent with a rapidly rotating pulsational pair-instability supernova progenitor as required for strong interaction following the final supernova explosion. Additional energy injection by a magnetar with an initial period of 1–2 ms and magnetic field of 0.1–1 × 10 14 G may supply the excess luminosity required to overcome the deficit in single-component models, but this requires more fine-tuning and extreme parameters for the magnetar, as well as the assumption of efficient conversion of magnetar energy into radiation. As a result, we thus favor a single-input model where the reverse shock formed in a strong SN ejecta–circumstellar matter interaction following a very powerful core-collapse SN explosion can supply the luminosity needed to reproduce the late-time UV-bright plateau.« less

Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations.

PubMed

Mena-Ulecia, Karel; MacLeod-Carey, Desmond

2018-06-01

2-phenyl-benzotriazole xenobiotic compounds (PBTA-4, PBTA-6, PBTA-7 and PBTA-8) that were previously isolated and identified in waters of the Yodo river, in Japan (Nukaya et al., 2001; Ohe et al., 2004; Watanabe et al., 2001) were characterized as powerful pro-mutagens. In order to predict the activation mechanism of these pro-mutagens, we designed a computational biochemistry protocol, which includes, docking experiments, molecular dynamics simulations and free energy decomposition calculations to obtain information about the interaction of 2-phenyl-benzotriazole molecules into the active center of cytochrome P450-CYP1A1 (CYP1A1). Molecular docking calculations using AutoDock Vina software shows that PBTAs are proportionally oriented in the pocket of CYP1A1, establishing π-π stacking attractive interactions between the triazole group and the Phe224, as well as, the hydrogen bonds of the terminal NH 2 over the benzotriazole units with the Asn255 and Ser116 amino acids. Molecular dynamics simulations using NAMD package showed that these interactions are stable along 100.0 ns of trajectories. Into this context, free binding energy calculations employing the MM-GBSA approach, shows that some differences exists among the interaction of PBTAs with CYP1A1, regarding the solvation, electrostatic and van der Waals interaction energy components. These results suggest that PBTA molecules might be activated by CYP1A1. Thus, enhancing their mutagenicity when compared with the pro-mutagen parent species. Copyright © 2018 Elsevier Ltd. All rights reserved.

An electromechanical model of myosin molecular motors.

PubMed

Masuda, Tadashi

2003-12-21

There is a long-running debate on the working mechanism of myosin molecular motors, which, by interacting with actin filaments, convert the chemical energy of ATP into a variety of mechanical work. After the development of technologies for observing and manipulating individual working molecules, experimental results negating the widely accepted 'lever-arm hypothesis' have been reported. In this paper, based on the experimental results so far accumulated, an alternative hypothesis is proposed, in which motor molecules are modelled as electromechanical components that interact with each other through electrostatic force. Electrostatic attractive force between myosin and actin is assumed to cause a conformational change in the myosin head during the attachment process. An elastic energy resulting from the conformational change then produces the power stroke. The energy released at the ATP hydrolysis is mainly used to detach the myosin head from actin filaments. The mechanism presented in this paper is compatible with the experimental results contradictory to the previous theories. It also explains the behavior of myosins V and VI, which are engaged in cellular transport and move processively along actin filaments.

An outburst powered by the merging of two stars inside the envelope of a giant

NASA Astrophysics Data System (ADS)

Hillel, Shlomi; Schreier, Ron; Soker, Noam

2017-11-01

We conduct 3D hydrodynamical simulations of energy deposition into the envelope of a red giant star as a result of the merger of two close main sequence stars or brown dwarfs, and show that the outcome is a highly non-spherical outflow. Such a violent interaction of a triple stellar system can explain the formation of `messy', I.e. lacking any kind of symmetry, planetary nebulae and similar nebulae around evolved stars. We do not simulate the merging process, but simply assume that after the tight binary system enters the envelope of the giant star the interaction with the envelope causes the two components, stars or brown dwarfs, to merge and liberate gravitational energy. We deposit the energy over a time period of about 9 h, which is about 1 per cent of the the orbital period of the merger product around the centre of the giant star. The ejection of the fast hot gas and its collision with previously ejected mass are very likely to lead to a transient event, I.e. an intermediate luminosity optical transient.

Two-component, ab initio potential energy surface for CO2—H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both

NASA Astrophysics Data System (ADS)

Wang, Qingfeng Kee; Bowman, Joel M.

2017-10-01

We report an ab initio, full-dimensional, potential energy surface (PES) for CO2—H2O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D0, of 787 cm-1 is obtained using that ZPE, De, and the rigorous ZPEs of the monomers. Using a benchmark De, D0 is 758 cm-1. Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO2 hydrate clathrate CO2(H2O)20(512 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO2.

Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

PubMed

Wang, Qingfeng Kee; Bowman, Joel M

2017-10-28

We report an ab initio, full-dimensional, potential energy surface (PES) for CO 2 -H 2 O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D 0 , of 787 cm -1 is obtained using that ZPE, D e , and the rigorous ZPEs of the monomers. Using a benchmark D e , D 0 is 758 cm -1 . Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO 2 hydrate clathrate CO 2 (H 2 O) 20 (5 12 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO 2 .

Interplay of temperature, spatial dispersion, and topology in silicene Casimir interactions

NASA Astrophysics Data System (ADS)

Woods, Lilia; Rodriguez-Lopez, Pablo; Kort-Kamp, Wilton; Dalvit, Diego

Graphene materials have given an impetus to the field of electromagnetic fluctuation interactions, such as Casimir forces. The discovery of unusual distance asymptotics, pronounced thermal effects, and strong dependence on the chemical potential in graphene Casimir interactions have shown new directions for control of this universal force. Recently discovered silicene, a graphene-like material with staggered lattice and significant spin-orbit coupling, offers new opportunities to re-evaluate these unusual Casimir interaction functionalities. Utilizing the Lifshitz formalism we investigate how the spatial dispersion and temperature affect the Casimir interaction in silicene undergoing various topological phase transitions under an applied electric field and laser illumination. This study is facilitated by the comprehensive examination of the conductivity components calculated via the Kubo formalism. We show that the interplay between temperature, spatial dispersion, and topology result in novel features in Casimir interactions involving staggered graphene-like lattices. Support from the US Department of Energy under Grant Number DE-FG02-06ER46297 and the LANL LDRD program is acknowledged.

Structure of High Energy, Heavy Ions in Venus' Upper Ionosphere

NASA Astrophysics Data System (ADS)

Persson, Moa; Futaana, Yoshifumi; Nilsson, Hans; Stenberg Wieser, Gabriella; Hamrin, Maria; Fedorov, Andrei; Barabash, Stas

2017-04-01

The solar wind interacts with the atmosphere of Venus, and can reach directly down to the ionosphere. The interaction has previously been studied using the Pioneer Venus mission (PVO) and is now known to cause variations in the density in the ionosphere [Taylor et al., 1980], a transport of ions towards the night side [Knudsen et al., 1980], and an outflow of ions from the atmosphere [Barabash et al., 2007]. Measurements made by PVO showed that the main constituents of Venus ionosphere in the altitude range 150-400 km is the O+ and O2+ ions, where the former dominates from 180 km and higher, and the latter dominates from 180 km down to 150 km [Taylor et al., 1980]. New measurements, made by the Ion Mass Analyzer (IMA) onboard the Venus Express spacecraft, reveal the high-energy (10 eV to 15 keV) plasma characteristics in the ionosphere of Venus. Using the data collected during the low altitude (down to 130 km) pericentre passages during the aerobraking time period, we are able to extract the height profile of the total heavy ion content (O+ and O2+ ions) of Venus ionosphere. The results show two scale heights separated at 200 km; 10 km for <200 km and 100 km for >200 km. We interpret the results as two heavy ion components, namely, the O+ ions are dominant for >200 km, while the O2+ is dominant for <200 km. This is consistent with previous results from PVO. Furthermore, we attempt several methods of mass separation, to extract the two ion components of the scale height profiles, (O+ and O2+). First method is to use the moderate mass separation capabilities of the IMA instrument. The individual mass spectra are fitted by two Gaussian curves, representing O+ and O2+, derived from ground calibration information. The second method uses the energy spectrum, which sometimes has two discrete peaks. By assuming the same velocity for different components in the spacecraft reference frame (resulting in different energy for different masses), we can separate the composition. We will discuss the results of the obtained mass separated height profiles.

Elaborate cellulosome architecture of Acetivibrio cellulolyticus revealed by selective screening of cohesin-dockerin interactions.

PubMed

Hamberg, Yuval; Ruimy-Israeli, Vered; Dassa, Bareket; Barak, Yoav; Lamed, Raphael; Cameron, Kate; Fontes, Carlos M G A; Bayer, Edward A; Fried, Daniel B

2014-01-01

Cellulosic waste represents a significant and underutilized carbon source for the biofuel industry. Owing to the recalcitrance of crystalline cellulose to enzymatic degradation, it is necessary to design economical methods of liberating the fermentable sugars required for bioethanol production. One route towards unlocking the potential of cellulosic waste lies in a highly complex class of molecular machines, the cellulosomes. Secreted mainly by anaerobic bacteria, cellulosomes are structurally diverse, cell surface-bound protein assemblies that can contain dozens of catalytic components. The key feature of the cellulosome is its modularity, facilitated by the ultra-high affinity cohesin-dockerin interaction. Due to the enormous number of cohesin and dockerin modules found in a typical cellulolytic organism, a major bottleneck in understanding the biology of cellulosomics is the purification of each cohesin- and dockerin-containing component, prior to analyses of their interaction. As opposed to previous approaches, the present study utilized proteins contained in unpurified whole-cell extracts. This strategy was made possible due to an experimental design that allowed for the relevant proteins to be "purified" via targeted affinity interactions as a function of the binding assay. The approach thus represents a new strategy, appropriate for future medium- to high-throughput screening of whole genomes, to determine the interactions between cohesins and dockerins. We have selected the cellulosome of Acetivibrio cellulolyticus for this work due to its exceptionally complex cellulosome systems and intriguing diversity of its cellulosomal modular components. Containing 41 cohesins and 143 dockerins, A. cellulolyticus has one of the largest number of potential cohesin-dockerin interactions of any organism, and contains unusual and novel cellulosomal features. We have surveyed a representative library of cohesin and dockerin modules spanning the cellulosome's total cohesin and dockerin sequence diversity, emphasizing the testing of unusual and previously-unknown protein modules. The screen revealed several novel cell-bound cellulosome architectures, thus expanding on those previously known, as well as soluble cellulose systems that are not bound to the bacterial cell surface. This study sets the stage for screening the entire complement of cellulosomal components from A. cellulolyticus and other organisms with large cellulosome systems. The knowledge gained by such efforts brings us closer to understanding the exceptional catalytic abilities of cellulosomes and will allow the use of novel cellulosomal components in artificial assemblies and in enzyme cocktails for sustainable energy-related research programs.

Shallow soil moisture - ground thaw interactions and controls - Part 2: Influences of water and energy fluxes

NASA Astrophysics Data System (ADS)

Guan, X. J.; Spence, C.; Westbrook, C. J.

2010-01-01

The companion paper (Guan et al., 2010) demonstrated variable interactions and correlations between shallow soil moisture and ground thaw in soil filled areas along a wetness spectrum in a subarctic Canadian Precambrian Shield landscape. From wetter to drier, these included a wetland, peatland and soil filled valley. Herein, water and energy fluxes were examined for these same subarctic study sites to discern the key controlling processes on the found patterns. Results showed the key control in variable soil moisture and frost table interactions among the sites was the presence of surface water. At the peatland and wetland sites, accumulated water in depressions and flow paths maintained soil moisture for a longer duration than at the hummock tops. These wet areas were often locations of deepest thaw depth due to the transfer of latent heat accompanying lateral surface runoff. Although the peatland and wetland sites had large inundation extent, modified Péclet numbers indicated the relative influence of external and internal hydrological processes at each site were different. Continuous inflow from an upstream lake into the wetland site caused advective and conductive thermal energies to be of equal importance to conductive ground thaw. The absence of continuous surface flow at the peatland and valley sites led to dominance of conductive thermal energy over advective energy for ground thaw. The results suggest that the modified Péclet number could be a very useful parameter to differentiate landscape components in modeling frost table heterogeneity. The calculated water and energy fluxes, and the modified Péclet number provide quantitative explanations for the shallow soil moisture-ground thaw patterns by linking them with hydrological processes and hillslope storage capacity.

Effect of the chameleon scalar field on brane cosmological evolution

NASA Astrophysics Data System (ADS)

Bisabr, Y.; Ahmadi, F.

2017-11-01

We have investigated a brane world model in which the gravitational field in the bulk is described both by a metric tensor and a minimally coupled scalar field. This scalar field is taken to be a chameleon with an appropriate potential function. The scalar field interacts with matter and there is an energy transfer between the two components. We find a late-time asymptotic solution which exhibits late-time accelerating expansion. We also show that the Universe recently crosses the phantom barrier without recourse to any exotic matter. We provide some thermodynamic arguments which constrain both the direction of energy transfer and dynamics of the extra dimension.

Experimental Investigation for 100-Joule-class TEA CO2 Laser and Gas Interaction

NASA Astrophysics Data System (ADS)

Dou, Zhiguo; Yao, Honglin; Wang, Jun; Wen, Ming; Wang, Peng; Yang, Jan; Li, Chong

2006-05-01

Impulse coupling coefficient Cm is one of the most important performance parameters in laser propulsion. Cm is the impulse increment of lightcraft that per joule laser beam energy acts on. The TEA CO2 laser, whose single pulse energy is 100-Joule-class and wavelength is 10.6μm, is adopted by experimental research. In experimental environment cabin, the parabolic lightcraft is fixed on impact pendulum. Using Air, N2, He, CO2, N2-He and N2-CO2, different Cm is obtained. Experimental results indicate that Cm of the mixed gas is improved through changing gas component ratio.

Personalized Vehicle Energy Efficiency & Range Predictor/MyGreenCar

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

SAXENA, SAMVEG

MyGreenCar provides users with the ability to predict the range capabilities, fuel economy, and operating costs for any vehicle for their individual driving patterns. Users launce the MyGreeCar mobile app on their smartphones to collect their driving patterns over any duration (e.g. serval days, weeks, months, etc) using a phones's locational capabilities. Using vehicle powertrain models for any user-specified vehicle type, MyGreenCar, calculates the component-level energy and power interactions for the chosen vehicle to predict several important quantities, including: 1. For Evs: Alleviating range anxiety 2. Comparing fuel economy, operating costs, and payback time across models and types.

Monte Carlo simulation of ion-material interactions in nuclear fusion devices

NASA Astrophysics Data System (ADS)

Nieto Perez, M.; Avalos-Zuñiga, R.; Ramos, G.

2017-06-01

One of the key aspects regarding the technological development of nuclear fusion reactors is the understanding of the interaction between high-energy ions coming from the confined plasma and the materials that the plasma-facing components are made of. Among the multiple issues important to plasma-wall interactions in fusion devices, physical erosion and composition changes induced by energetic particle bombardment are considered critical due to possible material flaking, changes to surface roughness, impurity transport and the alteration of physicochemical properties of the near surface region due to phenomena such as redeposition or implantation. A Monte Carlo code named MATILDA (Modeling of Atomic Transport in Layered Dynamic Arrays) has been developed over the years to study phenomena related to ion beam bombardment such as erosion rate, composition changes, interphase mixing and material redeposition, which are relevant issues to plasma-aided manufacturing of microelectronics, components on object exposed to intense solar wind, fusion reactor technology and other important industrial fields. In the present work, the code is applied to study three cases of plasma material interactions relevant to fusion devices in order to highlight the code's capabilities: (1) the Be redeposition process on the ITER divertor, (2) physical erosion enhancement in castellated surfaces and (3) damage to multilayer mirrors used on EUV diagnostics in fusion devices due to particle bombardment.

Living Nanomachines

NASA Astrophysics Data System (ADS)

Carlier, M.-F.; Helfer, E.; Wade, R.; Haraux, F.

The living cell is a kind of factory on the microscopic scale, in which an assembly of modular machines carries out, in a spatially and temporally coordinated way, a whole range of activities internal to the cell, including the synthesis of substances essential to its survival, intracellular traffic, waste disposal, and cell division, but also activities related to intercellular communication and exchanges with the outside world, i.e., the ability of the cell to change shape, to move within a tissue, or to organise its own defence against attack by pathogens, injury, and so on. These nanomachines are made up of macromolecular assemblies with varying degrees of complexity, forged by evolution, within which work is done as a result of changes in interactions between proteins, or between proteins and nucleic acids, or between proteins and membrane components. All these cell components measure a few nanometers across, so the mechanical activity of these nanomachines all happens on the nanometric scale. The directional nature of the work carried out by biological nanomachines is associated with a dissipation of energy. As examples of protein assemblies, one could mention the proteasome, which is responsible for the degradation of proteins, and linear molecular motors such as actomyosin, responsible for muscle contraction, the dynein-microtubule system, responsible for flagellar motility, and the kinesin-microtubule system, responsible for transport of vesicles, which transform chemical energy into motion. Nucleic acid-protein assemblies include the ribosome, responsible for synthesising proteins, polymerases, helicases, elongation factors, and the machinery of DNA replication and repair; the mitotic spindle is an integrated system involving several of these activities which drive chromosome segregation. The machinery coupling membranes and proteins includes systems involved in the energy metabolism, such as the ATP synthase rotary motor, signalling cascades, endocytosis and phagocytosis complexes, and also dynamic membrane-cytoskeleton complexes which generate protrusion forces involved in cell adhesion and migration. The ideas of molecular recognition and controlled interfaces between biological components provide the underlying mechanisms for biological machinery and networks [1]. Many proteins illustrate this principle by their modular organisation into domains. The juxtaposition of catalytic domains of known function and domains of interaction with different partners leads to the emergence of new biological functions. It can also create threshold mechanisms, or biological switches, by triggering the activity of a given domain only when several partners interact with the regulatory domains. Many of these interaction domains are well understood. They exist inside different proteins, in particular, in cell signaling networks, and could potentially be used as building blocks in the construction of new proteins.

Building energy analysis tool

DOEpatents

Brackney, Larry; Parker, Andrew; Long, Nicholas; Metzger, Ian; Dean, Jesse; Lisell, Lars

2016-04-12

A building energy analysis system includes a building component library configured to store a plurality of building components, a modeling tool configured to access the building component library and create a building model of a building under analysis using building spatial data and using selected building components of the plurality of building components stored in the building component library, a building analysis engine configured to operate the building model and generate a baseline energy model of the building under analysis and further configured to apply one or more energy conservation measures to the baseline energy model in order to generate one or more corresponding optimized energy models, and a recommendation tool configured to assess the one or more optimized energy models against the baseline energy model and generate recommendations for substitute building components or modifications.

A linkage analysis toolkit for studying allosteric networks in ion channels

PubMed Central

2013-01-01

A thermodynamic approach to studying allosterically regulated ion channels such as the large-conductance voltage- and Ca2+-dependent (BK) channel is presented, drawing from principles originally introduced to describe linkage phenomena in hemoglobin. In this paper, linkage between a principal channel component and secondary elements is derived from a four-state thermodynamic cycle. One set of parallel legs in the cycle describes the “work function,” or the free energy required to activate the principal component. The second are “lever operations” activating linked elements. The experimental embodiment of this linkage cycle is a plot of work function versus secondary force, whose asymptotes are a function of the parameters (displacements and interaction energies) of an allosteric network. Two essential work functions play a role in evaluating data from voltage-clamp experiments. The first is the conductance Hill energy WH[g], which is a “local” work function for pore activation, and is defined as kT times the Hill transform of the conductance (G-V) curve. The second is the electrical capacitance energy WC[q], representing “global” gating charge displacement, and is equal to the product of total gating charge per channel times the first moment (VM) of normalized capacitance (slope of Q-V curve). Plots of WH[g] and WC[q] versus voltage and Ca2+ potential can be used to measure thermodynamic parameters in a model-independent fashion of the core gating constituents (pore, voltage-sensor, and Ca2+-binding domain) of BK channel. The method is easily generalized for use in studying other allosterically regulated ion channels. The feasibility of performing linkage analysis from patch-clamp data were explored by simulating gating and ionic currents of a 17-particle model BK channel in response to a slow voltage ramp, which yielded interaction energies deviating from their given values in the range of 1.3 to 7.2%. PMID:23250867

Salt-Bridge Energetics in Halophilic Proteins

PubMed Central

Nayek, Arnab; Sen Gupta, Parth Sarthi; Banerjee, Shyamashree; Mondal, Buddhadev; Bandyopadhyay, Amal K.

2014-01-01

Halophilic proteins have greater abundance of acidic over basic and very low bulky hydrophobic residues. Classical electrostatic stabilization was suggested as the key determinant for halophilic adaptation of protein. However, contribution of specific electrostatic interactions (i.e. salt-bridges) to overall stability of halophilic proteins is yet to be understood. To understand this, we use Adaptive-Poison-Boltzmann-Solver Methods along with our home-built automation to workout net as well as associated component energy terms such as desolvation energy, bridge energy and background energy for 275 salt-bridges from 20 extremely halophilic proteins. We then perform extensive statistical analysis on general and energetic attributes on these salt-bridges. On average, 8 salt-bridges per 150 residues protein were observed which is almost twice than earlier report. Overall contributions of salt-bridges are −3.0 kcal mol−1. Majority (78%) of salt-bridges in our dataset are stable and conserved in nature. Although, average contributions of component energy terms are equal, their individual details vary greatly from one another indicating their sensitivity to local micro-environment. Notably, 35% of salt-bridges in our database are buried and stable. Greater desolvation penalty of these buried salt-bridges are counteracted by stable network salt-bridges apart from favorable equal contributions of bridge and background terms. Recruitment of extensive network salt-bridges (46%) with a net contribution of −5.0 kcal mol−1 per salt-bridge, seems to be a halophilic design wherein favorable average contribution of background term (−10 kcal mol−1) exceeds than that of bridge term (−7 kcal mol−1). Interiors of proteins from halophiles are seen to possess relatively higher abundance of charge and polar side chains than that of mesophiles which seems to be satisfied by cooperative network salt-bridges. Overall, our theoretical analyses provide insight into halophilic signature in its specific electrostatic interactions which we hope would help in protein engineering and bioinformatics studies. PMID:24743799

Salt-bridge energetics in halophilic proteins.

PubMed

Nayek, Arnab; Sen Gupta, Parth Sarthi; Banerjee, Shyamashree; Mondal, Buddhadev; Bandyopadhyay, Amal K

2014-01-01

Halophilic proteins have greater abundance of acidic over basic and very low bulky hydrophobic residues. Classical electrostatic stabilization was suggested as the key determinant for halophilic adaptation of protein. However, contribution of specific electrostatic interactions (i.e. salt-bridges) to overall stability of halophilic proteins is yet to be understood. To understand this, we use Adaptive-Poison-Boltzmann-Solver Methods along with our home-built automation to workout net as well as associated component energy terms such as desolvation energy, bridge energy and background energy for 275 salt-bridges from 20 extremely halophilic proteins. We then perform extensive statistical analysis on general and energetic attributes on these salt-bridges. On average, 8 salt-bridges per 150 residues protein were observed which is almost twice than earlier report. Overall contributions of salt-bridges are -3.0 kcal mol-1. Majority (78%) of salt-bridges in our dataset are stable and conserved in nature. Although, average contributions of component energy terms are equal, their individual details vary greatly from one another indicating their sensitivity to local micro-environment. Notably, 35% of salt-bridges in our database are buried and stable. Greater desolvation penalty of these buried salt-bridges are counteracted by stable network salt-bridges apart from favorable equal contributions of bridge and background terms. Recruitment of extensive network salt-bridges (46%) with a net contribution of -5.0 kcal mol-1 per salt-bridge, seems to be a halophilic design wherein favorable average contribution of background term (-10 kcal mol-1) exceeds than that of bridge term (-7 kcal mol-1). Interiors of proteins from halophiles are seen to possess relatively higher abundance of charge and polar side chains than that of mesophiles which seems to be satisfied by cooperative network salt-bridges. Overall, our theoretical analyses provide insight into halophilic signature in its specific electrostatic interactions which we hope would help in protein engineering and bioinformatics studies.

Contactless ultrasonic energy transfer for wireless systems: acoustic-piezoelectric structure interaction modeling and performance enhancement

NASA Astrophysics Data System (ADS)

Shahab, S.; Erturk, A.

2014-12-01

There are several applications of wireless electronic components with little or no ambient energy available to harvest, yet wireless battery charging for such systems is still of great interest. Example applications range from biomedical implants to sensors located in hazardous environments. Energy transfer based on the propagation of acoustic waves at ultrasonic frequencies is a recently explored alternative that offers increased transmitter-receiver distance, reduced loss and the elimination of electromagnetic fields. As this research area receives growing attention, there is an increased need for fully coupled model development to quantify the energy transfer characteristics, with a focus on the transmitter, receiver, medium, geometric and material parameters. We present multiphysics modeling and case studies of the contactless ultrasonic energy transfer for wireless electronic components submerged in fluid. The source is a pulsating sphere, and the receiver is a piezoelectric bar operating in the 33-mode of piezoelectricity with a fundamental resonance frequency above the audible frequency range. The goal is to quantify the electrical power delivered to the load (connected to the receiver) in terms of the source strength. Both the analytical and finite element models have been developed for the resulting acoustic-piezoelectric structure interaction problem. Resistive and resistive-inductive electrical loading cases are presented, and optimality conditions are discussed. Broadband power transfer is achieved by optimal resistive-reactive load tuning for performance enhancement and frequency-wise robustness. Significant enhancement of the power output is reported due to the use of a hard piezoelectric receiver (PZT-8) instead of a soft counterpart (PZT-5H) as a result of reduced material damping. The analytical multiphysics modeling approach given in this work can be used to predict and optimize the coupled system dynamics with very good accuracy and dramatically improved computational efficiency compared to the use of commercial finite element packages.

Hierarchical sampling for metastable conformers determines biomolecular recognition: the case of malectin and diglucosylated N-glycan interactions.

PubMed

Mamidi, Ashalatha Sreshty; Surolia, Avadhesha

2015-01-01

Structural information over the entire course of binding interactions based on the analyses of energy landscapes is described, which provides a framework to understand the events involved during biomolecular recognition. Conformational dynamics of malectin's exquisite selectivity for diglucosylated N-glycan (Dig-N-glycan), a highly flexible oligosaccharide comprising of numerous dihedral torsion angles, are described as an example. For this purpose, a novel approach based on hierarchical sampling for acquiring metastable molecular conformations constituting low-energy minima for understanding the structural features involved in a biologic recognition is proposed. For this purpose, four variants of principal component analysis were employed recursively in both Cartesian space and dihedral angles space that are characterized by free energy landscapes to select the most stable conformational substates. Subsequently, k-means clustering algorithm was implemented for geometric separation of the major native state to acquire a final ensemble of metastable conformers. A comparison of malectin complexes was then performed to characterize their conformational properties. Analyses of stereochemical metrics and other concerted binding events revealed surface complementarity, cooperative and bidentate hydrogen bonds, water-mediated hydrogen bonds, carbohydrate-aromatic interactions including CH-π and stacking interactions involved in this recognition. Additionally, a striking structural transition from loop to β-strands in malectin CRD upon specific binding to Dig-N-glycan is observed. The interplay of the above-mentioned binding events in malectin and Dig-N-glycan supports an extended conformational selection model as the underlying binding mechanism.

Monte-Carlo Simulations of the Suzaku-XRS Residual Background Spectrum

NASA Technical Reports Server (NTRS)

Perinati, E.; Kilbourne, Caroline Anne; Colasanti, L.; Lotti, S.; Macculi, C.; Piro, L.; Mineo, T.; Mitsuda, K.; Bonardi, A.; Santangelo, A.

2012-01-01

Cryogenic micro-calorimeters are suitable to detect small amounts of energy deposited by electromagnetic and nuclear interactions, which makes them attractive in a variety of applications on ground and in space. The only X-ray microcalorimeter that operated in orbit to date is the X-Ray Spectrometer on-board of the Japanese Suzaku satellite. We discuss the analysis of the components of its residual background spectrum with the support of Monte-Carlo simulations.

Tidal resonances in binary star systems. II - Slowly rotating stars

NASA Astrophysics Data System (ADS)

Alexander, M. E.

1988-12-01

The potential energy of tidal interactions in a binary system with rotating components is formulated as a perturbation Hamiltonian which self-consistently couples the dynamics of the rotating stars' oscillations and orbital motion. The action-angle formalism used to discuss tidal resonances in the nonrotating case (Alexander, 1987) is extended to rotating stars. The behavior of a two-mode system and the procedure for treating an arbitrary number of modes are discussed.

Symmetry breaking in binary mixtures in closed nanoslits.

PubMed

Berim, Gersh O; Ruckenstein, Eli

2008-04-07

The symmetry breaking (SB) of the fluid density distribution (FDD) in closed nanoslits between two identical parallel solid walls described by Berim and Ruckenstein [J. Chem. Phys. 128, 024704 (2008)] for a single component fluid is examined for binary mixtures on the basis of a nonlocal canonical ensemble density functional theory. As in Monte Carlo simulations, the periodicity of the FDD in one of the lateral (parallel to the wall surfaces) directions, denoted as the x direction, was assumed. In the other lateral direction, y direction, the FDD was considered to be uniform. The molecules of the two components have different diameters and their Lennard-Jones interaction potentials have different energy parameters. It was found that depending on the average fluid density in the slit and mixture composition, SB can occur for both or none of the components but never for only one of them. In the direction perpendicular to the walls (h direction), the FDDs of both components can be asymmetrical about the middle plane between walls. In the x direction, the SB occurs as bumps and bridges enriched in one of the components, whereas the composition of the mixture between them is enriched in the other component. The dependence of the SB states on the length Lx of the FDD period at fixed average densities of the two components was examined for Lx in the range from 10 to 120 molecular diameters of the smaller size component. It was shown that for large Lx, the stable state of the system corresponds to a bridge. Because the free energy of that state decreases monotonically with increasing Lx, one can conclude that the real period is very large (infinite) and that a single bridge exists in the slit.

Symmetry breaking in binary mixtures in closed nanoslits

NASA Astrophysics Data System (ADS)

Berim, Gersh O.; Ruckenstein, Eli

2008-04-01

The symmetry breaking (SB) of the fluid density distribution (FDD) in closed nanoslits between two identical parallel solid walls described by Berim and Ruckenstein [J. Chem. Phys. 128, 024704 (2008)] for a single component fluid is examined for binary mixtures on the basis of a nonlocal canonical ensemble density functional theory. As in Monte Carlo simulations, the periodicity of the FDD in one of the lateral (parallel to the wall surfaces) directions, denoted as the x direction, was assumed. In the other lateral direction, y direction, the FDD was considered to be uniform. The molecules of the two components have different diameters and their Lennard-Jones interaction potentials have different energy parameters. It was found that depending on the average fluid density in the slit and mixture composition, SB can occur for both or none of the components but never for only one of them. In the direction perpendicular to the walls (h direction), the FDDs of both components can be asymmetrical about the middle plane between walls. In the x direction, the SB occurs as bumps and bridges enriched in one of the components, whereas the composition of the mixture between them is enriched in the other component. The dependence of the SB states on the length Lx of the FDD period at fixed average densities of the two components was examined for Lx in the range from 10 to 120 molecular diameters of the smaller size component. It was shown that for large Lx, the stable state of the system corresponds to a bridge. Because the free energy of that state decreases monotonically with increasing Lx, one can conclude that the real period is very large (infinite) and that a single bridge exists in the slit.

Opacity and transport measurements reveal that dilute plasma models of sonoluminescence are not valid.

PubMed

Khalid, Shahzad; Kappus, Brian; Weninger, Keith; Putterman, Seth

2012-03-09

A strong interaction between a nanosecond laser and a 70 μm radius sonoluminescing plasma is achieved. The overall response of the system results in a factor of 2 increase in temperature as determined by its spectrum. Images of the interaction reveal that light energy is absorbed and trapped in a region smaller than the sonoluminescence emitting region of the bubble for over 100 ns. We interpret this opacity and transport measurement as demonstrating that sonoluminescencing bubbles can be 1000 times more opaque than what follows from the Saha equation of statistical mechanics in the ideal plasma limit. To address this discrepancy, we suggest that the effects of strong Coulomb interactions are an essential component of a first principles theory of sonoluminescence.

Opacity and Transport Measurements Reveal That Dilute Plasma Models of Sonoluminescence Are Not Valid

NASA Astrophysics Data System (ADS)

Khalid, Shahzad; Kappus, Brian; Weninger, Keith; Putterman, Seth

2012-03-01

A strong interaction between a nanosecond laser and a 70 μm radius sonoluminescing plasma is achieved. The overall response of the system results in a factor of 2 increase in temperature as determined by its spectrum. Images of the interaction reveal that light energy is absorbed and trapped in a region smaller than the sonoluminescence emitting region of the bubble for over 100 ns. We interpret this opacity and transport measurement as demonstrating that sonoluminescencing bubbles can be 1000 times more opaque than what follows from the Saha equation of statistical mechanics in the ideal plasma limit. To address this discrepancy, we suggest that the effects of strong Coulomb interactions are an essential component of a first principles theory of sonoluminescence.

Observations of interactions between interplanetary and geomagnetic fields

NASA Technical Reports Server (NTRS)

Burch, J. L.

1973-01-01

Magnetospheric effects associated with variations of the north-south component of the interplanetary magnetic field are examined in light of recent recent experimental and theoretical results. Although the occurrence of magnetospheric substorms is statistically related to periods of southward interplanetary magnetic field, the details of the interaction are not understood. In particular, attempts to separate effects resulting directly from the interaction between the interplanetary and geomagnetic fields from those associated with substorms have produced conflicting results. The transfer of magnetic flux from the dayside to the nightside magnetosphere is evidenced by equatorward motion of the polar cusp and increases of the magnetic energy density in the lobes of the geomagnetic tail. The formation of a macroscopic X-type neutral line at tail distances less than 35 R sub E appears to be a substorm phenomenon.

Advancing coupled human-earth system models: The integrated Earth System Model Project

NASA Astrophysics Data System (ADS)

Thomson, A. M.; Edmonds, J. A.; Collins, W.; Thornton, P. E.; Hurtt, G. C.; Janetos, A. C.; Jones, A.; Mao, J.; Chini, L. P.; Calvin, K. V.; Bond-Lamberty, B. P.; Shi, X.

2012-12-01

As human and biogeophysical models develop, opportunities for connections between them evolve and can be used to advance our understanding of human-earth systems interaction in the context of a changing climate. One such integration is taking place with the Community Earth System Model (CESM) and the Global Change Assessment Model (GCAM). A multi-disciplinary, multi-institution team has succeeded in integrating the GCAM integrated assessment model of human activity into CESM to dynamically represent the feedbacks between changing climate and human decision making, in the context of greenhouse gas mitigation policies. The first applications of this capability have focused on the feedbacks between climate change impacts on terrestrial ecosystem productivity and human decisions affecting future land use change, which are in turn connected to human decisions about energy systems and bioenergy production. These experiments have been conducted in the context of the RCP4.5 scenario, one of four pathways of future radiative forcing being used in CMIP5, which constrains future human-induced greenhouse gas emissions from energy and land activities to stabilize radiative forcing at 4.5 W/m2 (~650 ppm CO2 -eq) by 2100. When this pathway is run in GCAM with the climate feedback on terrestrial productivity from CESM, there are implications for both the land use and energy system changes required for stabilization. Early findings indicate that traditional definitions of radiative forcing used in scenario development are missing a critical component of the biogeophysical consequences of land use change and their contribution to effective radiative forcing. Initial full coupling of the two global models has important implications for how climate impacts on terrestrial ecosystems changes the dynamics of future land use change for agriculture and forestry, particularly in the context of a climate mitigation policy designed to reduce emissions from land use as well as energy systems. While these initial experiments have relied on offline coupling methodologies, current and future experiments are utilizing a single model code developed to integrate GCAM into CESM as a component of the land model. This unique capability facilitates many new applications to scientific questions arising from human and biogeophysical systems interaction. Future developments will further integrate the energy system decisions and greenhouse gas emissions as simulated in GCAM with the appropriate climate and land system components of CESM.

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure-based prediction of free energy changes of binding of PTP1B inhibitors

NASA Astrophysics Data System (ADS)

Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

2003-08-01

The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

Enhancement of low-energy electron emission in 2D radioactive films

NASA Astrophysics Data System (ADS)

Pronschinske, Alex; Pedevilla, Philipp; Murphy, Colin J.; Lewis, Emily A.; Lucci, Felicia R.; Brown, Garth; Pappas, George; Michaelides, Angelos; Sykes, E. Charles H.

2015-09-01

High-energy radiation has been used for decades; however, the role of low-energy electrons created during irradiation has only recently begun to be appreciated. Low-energy electrons are the most important component of radiation damage in biological environments because they have subcellular ranges, interact destructively with chemical bonds, and are the most abundant product of ionizing particles in tissue. However, methods for generating them locally without external stimulation do not exist. Here, we synthesize one-atom-thick films of the radioactive isotope 125I on gold that are stable under ambient conditions. Scanning tunnelling microscopy, supported by electronic structure simulations, allows us to directly observe nuclear transmutation of individual 125I atoms into 125Te, and explain the surprising stability of the 2D film as it underwent radioactive decay. The metal interface geometry induces a 600% amplification of low-energy electron emission (<10 eV; ref. ) compared with atomic 125I. This enhancement of biologically active low-energy electrons might offer a new direction for highly targeted nanoparticle therapies.

Transfer and dissipation of energy during wave group propagation on a gentle beach slope

NASA Astrophysics Data System (ADS)

Padilla, Enrique M.; Alsina, José M.

2017-08-01

The propagation of bichromatic wave groups over a constant 1:100 beach slope and the influence of the group modulation is presented. The modulation is controlled by varying the group frequency, fg, which is shown to remarkably affect the energy transfer to high and low frequency components. The growth of the high frequency (hf) wave skewness increases when fg decreases. This is explained by nonlinear coupling between the primary frequencies, which results in a larger growth of hf components as fg decreases, causing the hf waves to break earlier. Due to high spatial resolution, wave tracking has provided an accurate measurement of the varying breakpoint. These breaking locations are very well described (R2>0.91) by the wave-height to effective-depth ratio (γ). However, for any given Iribarren number, this γ is shown to increase with fg. Therefore, a modified Iribarren number is proposed to include the grouping structure, leading to a considerable improvement in reproducing the measured γ-values. Within the surf zone, the behavior of the Incident Long Wave also depends on the group modulation. For low fg conditions, the lf wave decays only slightly by transferring energy back to the hf wave components. However, for high fg wave conditions, strong dissipation of low frequency (lf) components occurs close to the shoreline associated with lf wave breaking. This mechanism is explained by the growth of the lf wave height, induced partly by the self-self interaction of fg, and partly by the nonlinear coupling between the primary frequencies and fg.

Allometric scaling and accidents at work

PubMed Central

Cempel, Czesław; Tabaszewski, Maciej; Ordysiński, Szymon

2016-01-01

Allometry is the knowledge concerning relations between the features of some beings, like animals, or cities. For example, the daily energy rate is proportional to a mass of mammals rise of 3/4. This way of thinking has spread quickly from biology to many areas of research concerned with sociotechnical systems. It was revealed that the number of innovations, patents or heavy crimes rises as social interaction increases in a bigger city, while other urban indexes such as suicides decrease with social interaction. Enterprise is also a sociotechnical system, where social interaction and accidents at work take place. Therefore, do these interactions increase the number of accidents at work or, on the contrary, are they reduction-driving components? This article tries to catch such links and assess the allometric exponent between the number of accidents at work and the number of employees in an enterprise. PMID:26655044

Initial operation of a solar heating and cooling system in a full-scale solar building test facility

NASA Technical Reports Server (NTRS)

Knoll, R. H.; Miao, D.; Hamlet, I. L.; Jensen, R. N.

1976-01-01

The Solar Building Test Facility (SBTF) was constructed to advance the technology for heating and cooling of office buildings with solar energy. Its purposes are to (1) test system components which include high-performing collectors, (2) test the performance of a complete solar heating and cooling system, (3) investigate component interactions, and (4) investigate durability, maintenance and reliability of components. The SBTF consists of a 50,000 square foot office building modified to accept solar heated water for operation of an absorption air conditioner and for the baseboard heating system. A 12,666 square foot solar collector field with a 30,000 gallon storage tank provides the solar heated water. A description of the system and the collectors selected is printed along with the objectives, test approach, expected system performance, and some preliminary results.

Automotive Stirling Engine Mod 1 Design Review, volume 2

NASA Technical Reports Server (NTRS)

1982-01-01

The auxiliaries and the control system for the ASE MOD I: (1) provide the required fuel and air flows for a well controlled combustion process, generating heat to the Stirling cycle; (2) provide a driver acceptable method for controlling the power output of the engine; (3) provide adequate lubrication and cooling water circulation; (4) generate the electric energy required for engine and vehicle operation; (5) provide a driver acceptable method for starting, stopping and monitoring the engine; and (6) provide a guard system, that protects the engine at component or system malfunction. The control principles and the way the different components and sub-systems interact are described as well as the different auxiliaries, the air fuel system, the power control systems and the electronics. The arrangement and location of auxiliaries and other major components are also examined.

Stochastic three-wave interaction in flaring solar loops

NASA Technical Reports Server (NTRS)

Vlahos, L.; Sharma, R. R.; Papadopoulos, K.

1983-01-01

A model is proposed for the dynamic structure of high-frequency microwave bursts. The dynamic component is attributed to beams of precipitating electrons which generate electrostatic waves in the upper hybrid branch. Coherent upconversion of the electrostatic waves to electromagnetic waves produces an intrinsically stochastic emission component which is superposed on the gyrosynchrotron continuum generated by stably trapped electron fluxes. The role of the density and temperature of the ambient plasma in the wave growth and the transition of the three wave upconversion to stochastic, despite the stationarity of the energy source, are discussed in detail. The model appears to reproduce the observational features for reasonable parameters of the solar flare plasma.

Thermodynamic aspects of cluster crystallization in cryoprotective solutions.

PubMed

Osetsky, A I

2011-01-01

Crystallization of the solutions with quite a high intermolecular interaction of the components is analyzed. For the first time there has been considered the phenomenon of cluster crystallization of these solutions, enabling the reduction of total energy of intermolecular bonds, broken down during crystallization of the components has been discussed. A special priority is given to the cluster crystallization of aqueous solutions of cryoprotective substances close to vitrification temperature. Within this temperature range the mechanism of cluster crystallization is especially effective due to a sharp reduction of sizes of critical ice nucleation centers and diffusion mobility of molecules. This should be taken into account when designing the cryopreservation protocols for biological systems.

Statefinder analysis of the superfluid Chaplygin gas model

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

Popov, V.A., E-mail: vladipopov@mail.ru

2011-10-01

The statefinder indices are employed to test the superfluid Chaplygin gas (SCG) model describing the dark sector of the universe. The model involves Bose-Einstein condensate (BEC) as dark energy (DE) and an excited state above it as dark matter (DM). The condensate is assumed to have a negative pressure and is embodied as an exotic fluid with the Chaplygin equation of state. Excitations forms the normal component of superfluid. The statefinder diagrams show the discrimination between the SCG scenario and other models with the Chaplygin gas and indicates a pronounced effect of the DM equation of state and an indirectmore » interaction between their two components on statefinder trajectories and a current statefinder location.« less

Statefinder analysis of the superfluid Chaplygin gas model

NASA Astrophysics Data System (ADS)

Popov, V. A.

2011-10-01

The statefinder indices are employed to test the superfluid Chaplygin gas (SCG) model describing the dark sector of the universe. The model involves Bose-Einstein condensate (BEC) as dark energy (DE) and an excited state above it as dark matter (DM). The condensate is assumed to have a negative pressure and is embodied as an exotic fluid with the Chaplygin equation of state. Excitations forms the normal component of superfluid. The statefinder diagrams show the discrimination between the SCG scenario and other models with the Chaplygin gas and indicates a pronounced effect of the DM equation of state and an indirect interaction between their two components on statefinder trajectories and a current statefinder location.

What determines transitions between energy- and moisture-limited evaporative regimes?

NASA Astrophysics Data System (ADS)

Haghighi, E.; Gianotti, D.; Akbar, R.; Salvucci, G.; Entekhabi, D.

2017-12-01

The relationship between evaporative fraction (EF) and soil moisture (SM) has traditionally been used in atmospheric and land-surface modeling communities to determine the strength of land-atmosphere coupling in the context of the dominant evaporative regime (energy- or moisture-limited). However, recent field observations reveal that EF-SM relationship is not unique and could vary substantially with surface and/or meteorological conditions. This implies that conventional EF-SM relationships (exclusive of surface and meteorological conditions) are embedded in more complex dependencies and that in fact it is a multi-dimensional function. To fill the fundamental knowledge gaps on the important role of varying surface and meteorological conditions not accounted for by the traditional evaporative regime conceptualization, we propose a generalized EF framework using a mechanistic pore-scale model for evaporation and energy partitioning over drying soil surfaces. Nonlinear interactions among the components of the surface energy balance are reflected in a critical SM that marks the onset of transition between energy- and moisture-limited evaporative regimes. The new generalized EF framework enables physically based estimates of the critical SM, and provides new insights into the origin of land surface EF partitioning linked to meteorological input data and the evolution of land surface temperature during surface drying that affect the relative efficiency of surface energy balance components. Our results offer new opportunities to advance predictive capabilities quantifying land-atmosphere coupling for a wide range of present and projected meteorological input data.

Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture

NASA Astrophysics Data System (ADS)

Kasai, Yukako; Yoshida, Norio; Nakano, Haruyuki

2015-05-01

The co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture was examined using the reference interaction-site model self-consistent field theory. The free energy profiles of the proton transfer reaction of glycine between the carboxyl oxygen and amino nitrogen were computed in a water-acetonitrile mixture solvent at various molar fractions. Two types of reactions, the intramolecular proton transfer and water-mediated proton transfer, were considered. In both types of the reactions, a similar tendency was observed. In the pure water solvent, the zwitterionic form, where the carboxyl oxygen is deprotonated while the amino nitrogen is protonated, is more stable than the neutral form. The reaction free energy is -10.6 kcal mol-1. On the other hand, in the pure acetonitrile solvent, glycine takes only the neutral form. The reaction free energy from the neutral to zwitterionic form gradually increases with increasing acetonitrile concentration, and in an equally mixed solvent, the zwitterionic and neutral forms are almost isoenergetic, with a difference of only 0.3 kcal mol-1. The free energy component analysis based on the thermodynamic cycle of the reaction also revealed that the free energy change of the neutral form is insensitive to the change of solvent environment but the zwitterionic form shows drastic changes. In particular, the excess chemical potential, one of the components of the solvation free energy, is dominant and contributes to the stabilization of the zwitterionic form.

Orbital order and effective mass enhancement in t2 g two-dimensional electron gases

NASA Astrophysics Data System (ADS)

Tolsma, John; Principi, Alessandro; Polini, Marco; MacDonald, Allan

2015-03-01

It is now possible to prepare d-electron two-dimensional electron gas systems that are confined near oxide heterojunctions and contain t2 g electrons with a density much smaller than one electron per metal atom. I will discuss a generic model that captures all qualitative features of electron-electron interaction physics in t2 g two-dimensional electron gas systems, and the use of a GW approximation to explore t2 g quasiparticle properties in this new context. t2 g electron gases contain a high density isotropic light mass xy component and low-density xz and yz anisotropic components with light and heavy masses in orthogonal directions. The high density light mass band screens interactions within the heavy bands. As a result the wave vector dependence of the self-energy is reduced and the effective mass is increased. When the density in the heavy bands is low, the difference in anisotropy between the two heavy bands favors orbital order. When orbital order does not occur, interactions still reshape the heavy-band Fermi surfaces. I will discuss these results in the context of recently reported magnetotransport experiments.

Multi-hump bright solitons in a Schrödinger-mKdV system

NASA Astrophysics Data System (ADS)

Cisneros-Ake, Luis A.; Parra Prado, Hugo; López Villatoro, Diego Joselito; Carretero-González, R.

2018-03-01

We consider the problem of energy transport in a Davydov model along an anharmonic crystal medium obeying quartic longitudinal interactions corresponding to rigid interacting particles. The Zabusky and Kruskal unidirectional continuum limit of the original discrete equations reduces, in the long wave approximation, to a coupled system between the linear Schrödinger (LS) equation and the modified Korteweg-de Vries (mKdV) equation. Single- and two-hump bright soliton solutions for this LS-mKdV system are predicted to exist by variational means and numerically confirmed. The one-hump bright solitons are found to be the anharmonic supersonic analogue of the Davydov's solitons while the two-hump (in both components) bright solitons are found to be a novel type of soliton consisting of a two-soliton solution of mKdV trapped by the wave function associated to the LS equation. This two-hump soliton solution, as a two component solution, represents a new class of polaron solution to be contrasted with the two-soliton interaction phenomena from soliton theory, as revealed by a variational approach and direct numerical results for the two-soliton solution.

Pamela observational capabilities of Jovian electrons component

NASA Astrophysics Data System (ADS)

di Felice, V.; PAMELA Collaboration

PAMELA is a satellite-borne experiment that will be launched in the first half of 2006 It will make long duration measurements of cosmic radiation over an extended energy range 80Mev to 200 GeV Specifically PAMELA will measure the cosmic-ray antiproton and positron spectra over the largest energy range ever achieved 80MeV -- 190 GeV and will search for antinuclei with unprecedented sensitivity Furthermore it will measure the light nuclear component of cosmic rays and investigate phenomena connected with solar and earth physics The apparatus consists of a time of flight system a magnetic spectrometer an electromagnetic imaging calorimeter a shower tail catcher scintillator a neutron detector and an anticoincidence system In this work a study of the PAMELA capabilities to detect Jovian electrons is presented The Jovian magnetosphere is a powerful accelerator of electrons to several tens of MeV as observed at first by Pioneer 10 spacecraft 1973 The propagation of Jovian electrons to Earth is affected by modulation due to Corotating Interaction Regions CIR Their flux at Earth is moreover modulated because every sim 13 months Earth and Jupiter are aligned along the average direction of the Parker spiral of the Interplanetary Magnetic Field PAMELA will be able to measure the high energy tail of the Jovian electrons in the energy range from 50 MeV up to 130 MeV Moreover it will be possible to extract the Jovian component reaccelated at the solar wind termination shock above 130 MeV up to 2 GeV from the galactic flux

Extraction of user's navigation commands from upper body force interaction in walker assisted gait.

PubMed

Frizera Neto, Anselmo; Gallego, Juan A; Rocon, Eduardo; Pons, José L; Ceres, Ramón

2010-08-05

The advances in technology make possible the incorporation of sensors and actuators in rollators, building safer robots and extending the use of walkers to a more diverse population. This paper presents a new method for the extraction of navigation related components from upper-body force interaction data in walker assisted gait. A filtering architecture is designed to cancel: (i) the high-frequency noise caused by vibrations on the walker's structure due to irregularities on the terrain or walker's wheels and (ii) the cadence related force components caused by user's trunk oscillations during gait. As a result, a third component related to user's navigation commands is distinguished. For the cancelation of high-frequency noise, a Benedict-Bordner g-h filter was designed presenting very low values for Kinematic Tracking Error ((2.035 +/- 0.358).10(-2) kgf) and delay ((1.897 +/- 0.3697).10(1)ms). A Fourier Linear Combiner filtering architecture was implemented for the adaptive attenuation of about 80% of the cadence related components' energy from force data. This was done without compromising the information contained in the frequencies close to such notch filters. The presented methodology offers an effective cancelation of the undesired components from force data, allowing the system to extract in real-time voluntary user's navigation commands. Based on this real-time identification of voluntary user's commands, a classical approach to the control architecture of the robotic walker is being developed, in order to obtain stable and safe user assisted locomotion.

Linking high-energy cosmic particles by black-hole jets embedded in large-scale structures

NASA Astrophysics Data System (ADS)

Fang, Ke; Murase, Kohta

2018-04-01

The origin of ultrahigh-energy cosmic rays (UHECRs) is a half-century-old enigma1. The mystery has been deepened by an intriguing coincidence: over ten orders of magnitude in energy, the energy generation rates of UHECRs, PeV neutrinos and isotropic sub-TeV γ-rays are comparable, which hints at a grand unified picture2. Here we report that powerful black hole jets in aggregates of galaxies can supply the common origin for all of these phenomena. Once accelerated by a jet, low-energy cosmic rays confined in the radio lobe are adiabatically cooled; higher-energy cosmic rays leaving the source interact with the magnetized cluster environment and produce neutrinos and γ-rays; the highest-energy particles escape from the host cluster and contribute to the observed cosmic rays above 100 PeV. The model is consistent with the spectrum, composition and isotropy of the observed UHECRs, and also explains the IceCube neutrinos and the non-blazar component of the Fermi γ-ray background, assuming a reasonable energy output from black hole jets in clusters.

Enhanced erosion of tungsten plasma-facing components subject to simultaneous heat pulses and deuterium plasma

NASA Astrophysics Data System (ADS)

Umstadter, K. R.; Doerner, R.; Tynan, G.

2009-04-01

When an ELM occurs in tokamaks, up to 30% of the pedestal energy can be deposited on the wall of the tokamak causing heating and material loss due to sublimation/evaporation and melt layer splashing of plasma-facing components (PFCs) and expansion of the ejected material into the plasma. A short-pulse laser system capable of reproducing the thermal load of an ELM heat pulse has been integrated into the existing PFC research program in PISCES, a laboratory facility capable of reproducing plasma-materials interactions expected during normal operation of large tokamaks. An Nd:YAG laser capable of delivering up to 1 J of energy over a 7 ns pulsewidth is used for the experiments. Laser heat pulse only, H +/D + plasma only, and laser plus plasma experiments were conducted and initial results indicate enhanced erosion of tungsten exposed to simultaneous plasma and heat pulses, as compared to exposure to separate plasma-only or heat pulse-only conditions.

On using the Multiple Signal Classification algorithm to study microbaroms

NASA Astrophysics Data System (ADS)

Marcillo, O. E.; Blom, P. S.; Euler, G. G.

2016-12-01

Multiple Signal Classification (MUSIC) (Schmidt, 1986) is a well-known high-resolution algorithm used in array processing for parameter estimation. We report on the application of MUSIC to infrasonic array data in a study of the structure of microbaroms. Microbaroms can be globally observed and display energy centered around 0.2 Hz. Microbaroms are an infrasonic signal generated by the non-linear interaction of ocean surface waves that radiate into the ocean and atmosphere as well as the solid earth in the form of microseisms. Microbaroms sources are dynamic and, in many cases, distributed in space and moving in time. We assume that the microbarom energy detected by an infrasonic array is the result of multiple sources (with different back-azimuths) in the same bandwidth and apply the MUSIC algorithm accordingly to recover the back-azimuth and trace velocity of the individual components. Preliminary results show that the multiple component assumption in MUSIC allows one to resolve the fine structure in the microbarom band that can be related to multiple ocean surface phenomena.

Directly Detecting MeV-Scale Dark Matter Via Solar Reflection

NASA Astrophysics Data System (ADS)

An, Haipeng; Pospelov, Maxim; Pradler, Josef; Ritz, Adam

2018-04-01

If dark matter (DM) particles are lighter than a few MeV /c2 and can scatter off electrons, their interaction within the solar interior results in a considerable hardening of the spectrum of galactic dark matter received on Earth. For a large range of the mass versus cross section parameter space, {me,σe}, the "reflected" component of the DM flux is far more energetic than the end point of the ambient galactic DM energy distribution, making it detectable with existing DM detectors sensitive to an energy deposition of 10 -103 eV . After numerically simulating the small reflected component of the DM flux, we calculate its subsequent signal due to scattering on detector electrons, deriving new constraints on σe in the MeV and sub-MeV range using existing data from the XENON10/100, LUX, PandaX-II, and XENON1T experiments, as well as making projections for future low threshold direct detection experiments.

Directly Detecting MeV-Scale Dark Matter Via Solar Reflection.

PubMed

An, Haipeng; Pospelov, Maxim; Pradler, Josef; Ritz, Adam

2018-04-06

If dark matter (DM) particles are lighter than a few   MeV/c^{2} and can scatter off electrons, their interaction within the solar interior results in a considerable hardening of the spectrum of galactic dark matter received on Earth. For a large range of the mass versus cross section parameter space, {m_{e},σ_{e}}, the "reflected" component of the DM flux is far more energetic than the end point of the ambient galactic DM energy distribution, making it detectable with existing DM detectors sensitive to an energy deposition of 10-10^{3}  eV. After numerically simulating the small reflected component of the DM flux, we calculate its subsequent signal due to scattering on detector electrons, deriving new constraints on σ_{e} in the MeV and sub-MeV range using existing data from the XENON10/100, LUX, PandaX-II, and XENON1T experiments, as well as making projections for future low threshold direct detection experiments.

Guest Editorial Introduction to the Special Issue on 'Advanced Signal Processing Techniques and Telecommunications Network Infrastructures for Smart Grid Analysis, Monitoring, and Management'

DOE PAGES

Bracale, Antonio; Barros, Julio; Cacciapuoti, Angela Sara; ...

2015-06-10

Electrical power systems are undergoing a radical change in structure, components, and operational paradigms, and are progressively approaching the new concept of smart grids (SGs). Future power distribution systems will be characterized by the simultaneous presence of various distributed resources, such as renewable energy systems (i.e., photovoltaic power plant and wind farms), storage systems, and controllable/non-controllable loads. Control and optimization architectures will enable network-wide coordination of these grid components in order to improve system efficiency and reliability and to limit greenhouse gas emissions. In this context, the energy flows will be bidirectional from large power plants to end users andmore » vice versa; producers and consumers will continuously interact at different voltage levels to determine in advance the requests of loads and to adapt the production and demand for electricity flexibly and efficiently also taking into account the presence of storage systems.« less

Energy transfer and motion synchronization between mechanical oscillators through microhydrodynamic coupling

NASA Astrophysics Data System (ADS)

Wan, Yu; Jin, Kai; Ahmad, Talha J.; Black, Michael J.; Xu, Zhiping

2017-03-01

Fluidic environment is encountered for mechanical components in many circumstances, which not only damps the oscillation but also modulates their dynamical behaviors through hydrodynamic interactions. In this study, we examine energy transfer and motion synchronization between two mechanical micro-oscillators by performing thermal lattice-Boltzmann simulations. The coefficient of inter-oscillator energy transfer is measured to quantify the strength of microhydrodynamic coupling, which depends on their distance and fluid properties such as density and viscosity. Synchronized motion of the oscillators is observed in the simulations for typical parameter sets in relevant applications, with the formation and loss of stable anti-phase synchronization controlled by the oscillating frequency, amplitude, and hydrodynamic coupling strength. The critical ranges of key parameters to assure efficient energy transfer or highly synchronized motion are predicted. These findings could be used to advise mechanical design of passive and active devices that operate in fluid.

The Development of Materials for Structures and Radiation Shielding in Aerospace

NASA Technical Reports Server (NTRS)

Kiefer, Richard L.; Orwoll, Robert A.

2001-01-01

Polymeric materials on space vehicles and high-altitude aircraft win be exposed to highly penetrating radiations. These radiations come from solar flares and galactic cosmic rays (GCR). Radiation from solar flares consists primarily of protons with energies less than 1 GeV. On the other hand, GCR consist of nuclei with energies as high as 10(exp 10) GeV. Over 90% of the nuclei in GCR are protons and alpha particles, however there is a small but significant component of particles with atomic numbers greater than ten. Particles with high atomic number (Z) and high energy interact with very high specific ionization and thus represent a serious hazard for humans and electronic equipment on a spacecraft or on high-altitude commercial aircraft (most importantly for crew members who would have long exposures). Neutrons generated by reactions with the high energy particles also represent a hazard both for humans and electronic equipment.

Tunable evolutions of shock absorption and energy partitioning in magnetic granular chains

NASA Astrophysics Data System (ADS)

Leng, Dingxin; Liu, Guijie; Sun, Lingyu

2018-01-01

In this paper, we investigate the tunable characteristics of shock waves propagating in one-dimensional magnetic granular chains at various chain lengths and magnetic flux densities. According to the Hertz contact theory and Maxwell principle, a discrete element model with coupling elastic and field-induced interaction potentials of adjacent magnetic grains is proposed. We also present hard-sphere approximation analysis to describe the energy partitioning features of magnetic granular chains. The results demonstrate that, for a fixed magnetic field strength, when the chain length is greater than two times of the wave width of the solitary wave, the chain length has little effect on the output energy of the system; for a fixed chain length, the shock absorption and energy partitioning features of magnetic granular chains are remarkably influenced by varying magnetic flux densities. This study implies that the magnetic granular chain is potential to construct adaptive shock absorption components for impulse mitigation.

Intramolecular vibrational energy redistribution and intermolecular energy transfer of benzene in supercritical CO 2: measurements from the gas phase up to liquid densities

NASA Astrophysics Data System (ADS)

von Benten, R.; Charvat, A.; Link, O.; Abel, B.; Schwarzer, D.

2004-03-01

Femtosecond pump probe spectroscopy was employed to measure intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) of benzene in the gas phase and in supercritical (sc) CO 2. We observe two IVR time scales the faster of which proceeds within τ IVR(1)<0.5 ps. The slower IVR component has a time constant of τ IVR(2)=(48±5) ps in the gas phase and in scCO 2 is accelerated by interactions with the solvent. At the highest CO 2 density it is reduced to τ IVR(2)=(6±1) ps. The corresponding IVR rate constants show a similar density dependence as the VET rate constants. Model calculations suggest that both quantities correlate with the local CO 2 density in the immediate surrounding of the benzene molecule.

Technology Utilization House Study Report. [For Energy Conservation

NASA Technical Reports Server (NTRS)

1974-01-01

The objectives of Project TECH are: (1) to construct a single family detached dwelling for demonstrating the application of advanced technology and minimizing the requirement for energy and utility services, and (2) to help influence future development in home construction by defining the interaction of integrated energy and water management systems with building configuration and construction materials. Components and methods expected to be cost effective over a 20 year span were studied. Emphasis was placed on the utilization of natural heating and cooling characteristics. Orientation and location of windows, landscaping, natural ventilation, and characteristics of the local climate and microclimate were intended to be used to best advantage. Energy conserving homes are most efficient when design for specific sites, therefore project TECH should not be considered a prototype design suitable for all locations. However, it does provide ideas and analytical methods which can be applied to some degree in all housing.

Neuronal expression of glucosylceramide synthase in central nervous system regulates body weight and energy homeostasis.

PubMed

Nordström, Viola; Willershäuser, Monja; Herzer, Silke; Rozman, Jan; von Bohlen Und Halbach, Oliver; Meldner, Sascha; Rothermel, Ulrike; Kaden, Sylvia; Roth, Fabian C; Waldeck, Clemens; Gretz, Norbert; de Angelis, Martin Hrabě; Draguhn, Andreas; Klingenspor, Martin; Gröne, Hermann-Josef; Jennemann, Richard

2013-01-01

Hypothalamic neurons are main regulators of energy homeostasis. Neuronal function essentially depends on plasma membrane-located gangliosides. The present work demonstrates that hypothalamic integration of metabolic signals requires neuronal expression of glucosylceramide synthase (GCS; UDP-glucose:ceramide glucosyltransferase). As a major mechanism of central nervous system (CNS) metabolic control, we demonstrate that GCS-derived gangliosides interacting with leptin receptors (ObR) in the neuronal membrane modulate leptin-stimulated formation of signaling metabolites in hypothalamic neurons. Furthermore, ganglioside-depleted hypothalamic neurons fail to adapt their activity (c-Fos) in response to alterations in peripheral energy signals. Consequently, mice with inducible forebrain neuron-specific deletion of the UDP-glucose:ceramide glucosyltransferase gene (Ugcg) display obesity, hypothermia, and lower sympathetic activity. Recombinant adeno-associated virus (rAAV)-mediated Ugcg delivery to the arcuate nucleus (Arc) significantly ameliorated obesity, specifying gangliosides as seminal components for hypothalamic regulation of body energy homeostasis.

Noncovalent Interactions of Tiopronin-Protected Gold Nanoparticles with DNA: Two Methods to Quantify Free Energy of Binding

PubMed Central

Prado-Gotor, R.; Grueso, E.

2014-01-01

The binding of gold nanoparticles capped with N-(2-mercaptopropionyl)glycine (Au@tiopronin) with double-stranded DNA has been investigated and quantified in terms of free energies by using two different approaches. The first approach follows the DNA conformational changes induced by gold nanoparticles using the CD technique. The second methodology consists in the use of pyrene-1-carboxaldehyde as a fluorescent probe. This second procedure implies the determination of the “true” free energy of binding of the probe with DNA, after corrections through solubility measurements. Working at different salt concentrations, the nonelectrostatic and electrostatic components of the binding free energy have been separated. The results obtained revealed that the binding is of nonelectrostatic character, fundamentally. The procedure used in this work could be extended to quantify the binding affinity of other AuNPs/DNA systems. PMID:24587710

Energy component analysis of π interactions.

PubMed

Sherrill, C David

2013-04-16

Fundamental features of biomolecules, such as their structure, solvation, and crystal packing and even the docking of drugs, rely on noncovalent interactions. Theory can help elucidate the nature of these interactions, and energy component analysis reveals the contributions from the various intermolecular forces: electrostatics, London dispersion terms, induction (polarization), and short-range exchange-repulsion. Symmetry-adapted perturbation theory (SAPT) provides one method for this type of analysis. In this Account, we show several examples of how SAPT provides insight into the nature of noncovalent π-interactions. In cation-π interactions, the cation strongly polarizes electrons in π-orbitals, leading to substantially attractive induction terms. This polarization is so important that a cation and a benzene attract each other when placed in the same plane, even though a consideration of the electrostatic interactions alone would suggest otherwise. SAPT analysis can also support an understanding of substituent effects in π-π interactions. Trends in face-to-face sandwich benzene dimers cannot be understood solely in terms of electrostatic effects, especially for multiply substituted dimers, but SAPT analysis demonstrates the importance of London dispersion forces. Moreover, detailed SAPT studies also reveal the critical importance of charge penetration effects in π-stacking interactions. These effects arise in cases with substantial orbital overlap, such as in π-stacking in DNA or in crystal structures of π-conjugated materials. These charge penetration effects lead to attractive electrostatic terms where a simpler analysis based on atom-centered charges, electrostatic potential plots, or even distributed multipole analysis would incorrectly predict repulsive electrostatics. SAPT analysis of sandwich benzene, benzene-pyridine, and pyridine dimers indicates that dipole/induced-dipole terms present in benzene-pyridine but not in benzene dimer are relatively unimportant. In general, a nitrogen heteroatom contracts the electron density, reducing the magnitude of both the London dispersion and the exchange-repulsion terms, but with an overall net increase in attraction. Finally, using recent advances in SAPT algorithms, researchers can now perform SAPT computations on systems with 200 atoms or more. We discuss a recent study of the intercalation complex of proflavine with a trinucleotide duplex of DNA. Here, London dispersion forces are the strongest contributors to binding, as is typical for π-π interactions. However, the electrostatic terms are larger than usual on a fractional basis, which likely results from the positive charge on the intercalator and its location between two electron-rich base pairs. These cation-π interactions also increase the induction term beyond those of typical noncovalent π-interactions.

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

NASA Technical Reports Server (NTRS)

Wilson, Thomas L.; Pinsky, Lawrence; Andersen, Victor; Empl, Anton; Lee, Kerry; Smirmov, Georgi; Zapp, Neal; Ferrari, Alfredo; Tsoulou, Katerina; Roesler, Stefan;

Interactions of poly(tert-butyl acrylate)-poly(styrene) diblock copolymers with lipids at the air-water interface.

PubMed

Mudgil, Poonam; Dennis, Gary R; Millar, Thomas J

2006-08-29

Diblock copolymers with hydrophilic poly(tert-butyl acrylate) (PtBA) and hydrophobic poly(styrene) (PS) blocks were synthesized with a view to use them as a surfactant in tear film for increasing the ocular comfort in dry eye syndrome. Interactions of six PtBA-PS copolymers with four important lipids found in the tear film, namely cholesterol, cholesteryl palmitate, dipalmitoyl phosphatidylcholine, and phosphatidylinositol, were studied at the air-water interface using a Langmuir trough. Thermodynamics of mixing of the copolymers and the lipids in the mixed monolayers was determined by calculating excess free energy of mixing. The diblock copolymers showed repulsive interactions with cholesteol and cholesteryl palmitate, near neutral interactions with dipalmitoyl phosphatidylcholine, and attractive interactions with phosphatidylinositol. The lipids interacted with the PS component of the copolymer. The results indicate that a copolymer with a small hydrophilic group and a big hydrophobic group can be a likely candidate for forming stable interactions with the lipids present in the tear film and hence increase the ocular comfort.

Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol.

PubMed

Zhao, Hailiang; Tang, Shanshan; Xu, Xiang; Du, Lin

2016-12-30

Amides are important atmospheric organic-nitrogen compounds. Hydrogen bonded complexes of methanol (MeOH) with amides (formamide, N -methylformamide, N , N -dimethylformamide, acetamide, N -methylacetamide and N , N -dimethylacetamide) have been investigated. The carbonyl oxygen of the amides behaves as a hydrogen bond acceptor and the NH group of the amides acts as a hydrogen bond donor. The dominant hydrogen bonding interaction occurs between the carbonyl oxygen and the OH group of methanol as well as the interaction between the NH group of amides and the oxygen of methanol. However, the hydrogen bonds between the CH group and the carbonyl oxygen or the oxygen of methanol are also important for the overall stability of the complexes. Comparable red shifts of the C=O, NH- and OH-stretching transitions were found in these MeOH-amide complexes with considerable intensity enhancement. Topological analysis shows that the electron density at the bond critical points of the complexes fall in the range of hydrogen bonding criteria, and the Laplacian of charge density of the O-H∙∙∙O hydrogen bond slightly exceeds the upper value of the Laplacian criteria. The energy decomposition analysis further suggests that the hydrogen bonding interaction energies can be mainly attributed to the electrostatic, exchange and dispersion components.

Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol

PubMed Central

Zhao, Hailiang; Tang, Shanshan; Xu, Xiang; Du, Lin

2016-01-01

Amides are important atmospheric organic–nitrogen compounds. Hydrogen bonded complexes of methanol (MeOH) with amides (formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide and N,N-dimethylacetamide) have been investigated. The carbonyl oxygen of the amides behaves as a hydrogen bond acceptor and the NH group of the amides acts as a hydrogen bond donor. The dominant hydrogen bonding interaction occurs between the carbonyl oxygen and the OH group of methanol as well as the interaction between the NH group of amides and the oxygen of methanol. However, the hydrogen bonds between the CH group and the carbonyl oxygen or the oxygen of methanol are also important for the overall stability of the complexes. Comparable red shifts of the C=O, NH- and OH-stretching transitions were found in these MeOH–amide complexes with considerable intensity enhancement. Topological analysis shows that the electron density at the bond critical points of the complexes fall in the range of hydrogen bonding criteria, and the Laplacian of charge density of the O–H∙∙∙O hydrogen bond slightly exceeds the upper value of the Laplacian criteria. The energy decomposition analysis further suggests that the hydrogen bonding interaction energies can be mainly attributed to the electrostatic, exchange and dispersion components. PMID:28042825

Ion componsition of zipper events

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

Kaye, S.M.; Shelley, E.G.; Sharp, R.D.

1981-05-01

A class of ion distributions has recently been identified by Fennell et al. (this issue). The distributions are composed of two components, a low-energy component with peak fluxes directed along the field line and a high-energy component with peak fluxes in the perpendicular direction. The transiton between the two components occur over a very narrow range of energies but can occur anywhere between approximately several hundred electron volts and 20 keV. Because of the appearance of this distribution on an energy versus time spectrogram, the ion events have been called zippers. The purpose of this report is to examine themore » mass composition of the zipper events. We find that the low-energy and parallel component is composed primarily of O/sup +/, with, to a lesser degree, H/sup +/ and a trace of He/sup +/. The high-energy and perpendicular component is predominantly H/sup +/, with the relative abundances of O/sup +/ and He/sup +/ down from those of the low-energy component by a factor of approx.10. These results suggest that whereas the low-energy component is probably ionospheric in origin, the source of the high-energy components is most probably the plsamasheet.« less

Predicting protein-protein interactions on a proteome scale by matching evolutionary and structural similarities at interfaces using PRISM.

PubMed

Tuncbag, Nurcan; Gursoy, Attila; Nussinov, Ruth; Keskin, Ozlem

2011-08-11

Prediction of protein-protein interactions at the structural level on the proteome scale is important because it allows prediction of protein function, helps drug discovery and takes steps toward genome-wide structural systems biology. We provide a protocol (termed PRISM, protein interactions by structural matching) for large-scale prediction of protein-protein interactions and assembly of protein complex structures. The method consists of two components: rigid-body structural comparisons of target proteins to known template protein-protein interfaces and flexible refinement using a docking energy function. The PRISM rationale follows our observation that globally different protein structures can interact via similar architectural motifs. PRISM predicts binding residues by using structural similarity and evolutionary conservation of putative binding residue 'hot spots'. Ultimately, PRISM could help to construct cellular pathways and functional, proteome-scale annotation. PRISM is implemented in Python and runs in a UNIX environment. The program accepts Protein Data Bank-formatted protein structures and is available at http://prism.ccbb.ku.edu.tr/prism_protocol/.

Measurement of the electron neutrino charged-current interaction rate on water with the T2K ND280 π0 detector

NASA Astrophysics Data System (ADS)

Abe, K.; Adam, J.; Aihara, H.; Andreopoulos, C.; Aoki, S.; Ariga, A.; Assylbekov, S.; Autiero, D.; Barbi, M.; Barker, G. J.; Barr, G.; Bartet-Friburg, P.; Bass, M.; Batkiewicz, M.; Bay, F.; Berardi, V.; Berger, B. E.; Berkman, S.; Bhadra, S.; Blaszczyk, F. d. M.; Blondel, A.; Bolognesi, S.; Bordoni, S.; Boyd, S. B.; Brailsford, D.; Bravar, A.; Bronner, C.; Buchanan, N.; Calland, R. G.; Caravaca Rodríguez, J.; Cartwright, S. L.; Castillo, R.; Catanesi, M. G.; Cervera, A.; Cherdack, D.; Chikuma, N.; Christodoulou, G.; Clifton, A.; Coleman, J.; Coleman, S. J.; Collazuol, G.; Connolly, K.; Cremonesi, L.; Dabrowska, A.; Das, R.; Davis, S.; de Perio, P.; De Rosa, G.; Dealtry, T.; Dennis, S. R.; Densham, C.; Dewhurst, D.; Di Lodovico, F.; Di Luise, S.; Dolan, S.; Drapier, O.; Duffy, K.; Dumarchez, J.; Dytman, S.; Dziewiecki, M.; Emery-Schrenk, S.; Ereditato, A.; Escudero, L.; Feusels, T.; Finch, A. J.; Fiorentini, G. A.; Friend, M.; Fujii, Y.; Fukuda, Y.; Furmanski, A. P.; Galymov, V.; Garcia, A.; Giffin, S.; Giganti, C.; Gilje, K.; Goeldi, D.; Golan, T.; Gonin, M.; Grant, N.; Gudin, D.; Hadley, D. R.; Haegel, L.; Haesler, A.; Haigh, M. D.; Hamilton, P.; Hansen, D.; Hara, T.; Hartz, M.; Hasegawa, T.; Hastings, N. C.; Hayashino, T.; Hayato, Y.; Helmer, R. L.; Hierholzer, M.; Hignight, J.; Hillairet, A.; Himmel, A.; Hiraki, T.; Hirota, S.; Holeczek, J.; Horikawa, S.; Hosomi, F.; Huang, K.; Ichikawa, A. K.; Ieki, K.; Ieva, M.; Ikeda, M.; Imber, J.; Insler, J.; Irvine, T. J.; Ishida, T.; Ishii, T.; Iwai, E.; Iwamoto, K.; Iyogi, K.; Izmaylov, A.; Jacob, A.; Jamieson, B.; Jiang, M.; Johnson, S.; Jo, J. H.; Jonsson, P.; Jung, C. K.; Kabirnezhad, M.; Kaboth, A. C.; Kajita, T.; Kakuno, H.; Kameda, J.; Kanazawa, Y.; Karlen, D.; Karpikov, I.; Katori, T.; Kearns, E.; Khabibullin, M.; Khotjantsev, A.; Kielczewska, D.; Kikawa, T.; Kilinski, A.; Kim, J.; King, S.; Kisiel, J.; Kitching, P.; Kobayashi, T.; Koch, L.; Koga, T.; Kolaceke, A.; Konaka, A.; Kopylov, A.; Kormos, L. L.; Korzenev, A.; Koshio, Y.; Kropp, W.; Kubo, H.; Kudenko, Y.; Kurjata, R.; Kutter, T.; Lagoda, J.; Lamont, I.; Larkin, E.; Laveder, M.; Lawe, M.; Lazos, M.; Lindner, T.; Lister, C.; Litchfield, R. P.; Longhin, A.; Lopez, J. P.; Ludovici, L.; Magaletti, L.; Mahn, K.; Malek, M.; Manly, S.; Marino, A. D.; Marteau, J.; Martin, J. F.; Martins, P.; Martynenko, S.; Maruyama, T.; Matveev, V.; Mavrokoridis, K.; Mazzucato, E.; McCarthy, M.; McCauley, N.; McFarland, K. S.; McGrew, C.; Mefodiev, A.; Metelko, C.; Mezzetto, M.; Mijakowski, P.; Miller, C. A.; Minamino, A.; Mineev, O.; Mine, S.; Missert, A.; Miura, M.; Moriyama, S.; Mueller, Th. A.; Murakami, A.; Murdoch, M.; Murphy, S.; Myslik, J.; Nakadaira, T.; Nakahata, M.; Nakamura, K. G.; Nakamura, K.; Nakayama, S.; Nakaya, T.; Nakayoshi, K.; Nantais, C.; Nielsen, C.; Nirkko, M.; Nishikawa, K.; Nishimura, Y.; Nowak, J.; O'Keeffe, H. M.; Ohta, R.; Okumura, K.; Okusawa, T.; Oryszczak, W.; Oser, S. M.; Ovsyannikova, T.; Owen, R. A.; Oyama, Y.; Palladino, V.; Palomino, J. L.; Paolone, V.; Payne, D.; Perevozchikov, O.; Perkin, J. D.; Petrov, Y.; Pickard, L.; Pinzon Guerra, E. S.; Pistillo, C.; Plonski, P.; Poplawska, E.; Popov, B.; Posiadala-Zezula, M.; Poutissou, J.-M.; Poutissou, R.; Przewlocki, P.; Quilain, B.; Radicioni, E.; Ratoff, P. N.; Ravonel, M.; Rayner, M. A. M.; Redij, A.; Reeves, M.; Reinherz-Aronis, E.; Riccio, C.; Rodrigues, P. A.; Rojas, P.; Rondio, E.; Roth, S.; Rubbia, A.; Ruterbories, D.; Rychter, A.; Sacco, R.; Sakashita, K.; Sánchez, F.; Sato, F.; Scantamburlo, E.; Scholberg, K.; Schoppmann, S.; Schwehr, J. D.; Scott, M.; Seiya, Y.; Sekiguchi, T.; Sekiya, H.; Sgalaberna, D.; Shah, R.; Shaikhiev, A.; Shaker, F.; Shaw, D.; Shiozawa, M.; Short, S.; Shustrov, Y.; Sinclair, P.; Smith, B.; Smy, M.; Sobczyk, J. T.; Sobel, H.; Sorel, M.; Southwell, L.; Stamoulis, P.; Steinmann, J.; Suda, Y.; Suzuki, A.; Suzuki, K.; Suzuki, S. Y.; Suzuki, Y.; Tacik, R.; Tada, M.; Takahashi, S.; Takeda, A.; Takeuchi, Y.; Tanaka, H. K.; Tanaka, H. A.; Tanaka, M. M.; Terhorst, D.; Terri, R.; Thompson, L. F.; Thorley, A.; Tobayama, S.; Toki, W.; Tomura, T.; Touramanis, C.; Tsukamoto, T.; Tzanov, M.; Uchida, Y.; Vacheret, A.; Vagins, M.; Vasseur, G.; Wachala, T.; Wakamatsu, K.; Walter, C. W.; Wark, D.; Warzycha, W.; Wascko, M. O.; Weber, A.; Wendell, R.; Wilkes, R. J.; Wilking, M. J.; Wilkinson, C.; Williamson, Z.; Wilson, J. R.; Wilson, R. J.; Wongjirad, T.; Yamada, Y.; Yamamoto, K.; Yanagisawa, C.; Yano, T.; Yen, S.; Yershov, N.; Yokoyama, M.; Yoo, J.; Yoshida, K.; Yuan, T.; Yu, M.; Zalewska, A.; Zalipska, J.; Zambelli, L.; Zaremba, K.; Ziembicki, M.; Zimmerman, E. D.; Zito, M.; Żmuda, J.; T2K Collaboration

2015-06-01

This paper presents a measurement of the charged current interaction rate of the electron neutrino beam component of the beam above 1.5 GeV using the large fiducial mass of the T2K π0 detector. The predominant portion of the νe flux (˜85 % ) at these energies comes from kaon decays. The measured ratio of the observed beam interaction rate to the predicted rate in the detector with water targets filled is 0.89 ±0.08 (stat)±0.11 (sys) , and with the water targets emptied is 0.90 ±0.09 (stat)±0.13 (sys) . The ratio obtained for the interactions on water only from an event subtraction method is 0.87 ±0.33 (stat)±0.21 (sys) . This is the first measurement of the interaction rate of electron neutrinos on water, which is particularly of interest to experiments with water Cherenkov detectors.

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

PubMed Central

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

2014-01-01

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

Lateral distribution of muons in IceCube cosmic ray events

NASA Astrophysics Data System (ADS)

Abbasi, R.; Abdou, Y.; Ackermann, M.; Adams, J.; Aguilar, J. A.; Ahlers, M.; Altmann, D.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Barwick, S. W.; Baum, V.; Bay, R.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker Tjus, J.; Becker, K.-H.; Bell, M.; Benabderrahmane, M. L.; BenZvi, S.; Berdermann, J.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D. J.; Bohm, C.; Bose, D.; Böser, S.; Botner, O.; Brayeur, L.; Brown, A. M.; Bruijn, R.; Brunner, J.; Buitink, S.; Carson, M.; Casey, J.; Casier, M.; Chirkin, D.; Christy, B.; Clevermann, F.; Cohen, S.; Cowen, D. F.; Cruz Silva, A. H.; Danninger, M.; Daughhetee, J.; Davis, J. C.; De Clercq, C.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; DeYoung, T.; Díaz-Vélez, J. C.; Dreyer, J.; Dumm, J. P.; Dunkman, M.; Eagan, R.; Eisch, J.; Ellsworth, R. W.; Engdegård, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Fedynitch, A.; Feintzeig, J.; Feusels, T.; Filimonov, K.; Finley, C.; Fischer-Wasels, T.; Flis, S.; Franckowiak, A.; Franke, R.; Frantzen, K.; Fuchs, T.; Gaisser, T. K.; Gallagher, J.; Gerhardt, L.; Gladstone, L.; Glüsenkamp, T.; Goldschmidt, A.; Goodman, J. A.; Góra, D.; Grant, D.; Groß, A.; Grullon, S.; Gurtner, M.; Ha, C.; Haj Ismail, A.; Hallgren, A.; Halzen, F.; Hanson, K.; Heereman, D.; Heimann, P.; Heinen, D.; Helbing, K.; Hellauer, R.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Hoffmann, R.; Homeier, A.; Hoshina, K.; Huelsnitz, W.; Hulth, P. O.; Hultqvist, K.; Hussain, S.; Ishihara, A.; Jacobi, E.; Jacobsen, J.; Japaridze, G. S.; Jlelati, O.; Kappes, A.; Karg, T.; Karle, A.; Kiryluk, J.; Kislat, F.; Kläs, J.; Klein, S. R.; Köhne, J.-H.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kopper, C.; Kopper, S.; Koskinen, D. J.; Kowalski, M.; Krasberg, M.; Kroll, G.; Kunnen, J.; Kurahashi, N.; Kuwabara, T.; Labare, M.; Laihem, K.; Landsman, H.; Larson, M. J.; Lauer, R.; Lesiak-Bzdak, M.; Lünemann, J.; Madsen, J.; Maruyama, R.; Mase, K.; Matis, H. S.; McNally, F.; Meagher, K.; Merck, M.; Mészáros, P.; Meures, T.; Miarecki, S.; Middell, E.; Milke, N.; Miller, J.; Mohrmann, L.; Montaruli, T.; Morse, R.; Movit, S. M.; Nahnhauer, R.; Naumann, U.; Nowicki, S. C.; Nygren, D. R.; Obertacke, A.; Odrowski, S.; Olivas, A.; Olivo, M.; O'Murchadha, A.; Panknin, S.; Paul, L.; Pepper, J. A.; Pérez de los Heros, C.; Pieloth, D.; Pirk, N.; Posselt, J.; Price, P. B.; Przybylski, G. T.; Rädel, L.; Rawlins, K.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Richman, M.; Riedel, B.; Rodrigues, J. P.; Rothmaier, F.; Rott, C.; Ruhe, T.; Ruzybayev, B.; Ryckbosch, D.; Saba, S. M.; Salameh, T.; Sander, H.-G.; Santander, M.; Sarkar, S.; Schatto, K.; Scheel, M.; Scheriau, F.; Schmidt, T.; Schmitz, M.; Schoenen, S.; Schöneberg, S.; Schönherr, L.; Schönwald, A.; Schukraft, A.; Schulte, L.; Schulz, O.; Seckel, D.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Smith, M. W. E.; Soiron, M.; Soldin, D.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stasik, A.; Stezelberger, T.; Stokstad, R. G.; Stößl, A.; Strahler, E. A.; Ström, R.; Sullivan, G. W.; Taavola, H.; Taboada, I.; Tamburro, A.; Ter-Antonyan, S.; Tilav, S.; Toale, P. A.; Toscano, S.; Usner, M.; van der Drift, D.; van Eijndhoven, N.; Van Overloop, A.; van Santen, J.; Vehring, M.; Voge, M.; Walck, C.; Waldenmaier, T.; Wallraff, M.; Walter, M.; Wasserman, R.; Weaver, Ch.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebe, K.; Wiebusch, C. H.; Williams, D. R.; Wissing, H.; Wolf, M.; Wood, T. R.; Woschnagg, K.; Xu, C.; Xu, D. L.; Xu, X. W.; Yanez, J. P.; Yodh, G.; Yoshida, S.; Zarzhitsky, P.; Ziemann, J.; Zilles, A.; Zoll, M.

2013-01-01

In cosmic ray air showers, the muon lateral separation from the center of the shower is a measure of the transverse momentum that the muon parent acquired in the cosmic ray interaction. IceCube has observed cosmic ray interactions that produce muons laterally separated by up to 400 m from the shower core, a factor of 6 larger distance than previous measurements. These muons originate in high pT (>2GeV/c) interactions from the incident cosmic ray, or high-energy secondary interactions. The separation distribution shows a transition to a power law at large values, indicating the presence of a hard pT component that can be described by perturbative quantum chromodynamics. However, the rates and the zenith angle distributions of these events are not well reproduced with the cosmic ray models tested here, even those that include charm interactions. This discrepancy may be explained by a larger fraction of kaons and charmed particles than is currently incorporated in the simulations.

Model for bremsstrahlung emission accompanying interactions between protons and nuclei from low energies up to intermediate energies: Role of magnetic emission

NASA Astrophysics Data System (ADS)

Maydanyuk, Sergei P.

2012-07-01

A model of the bremsstrahlung emission which accompanies proton decay and collisions of protons off nuclei in the low- to intermediate-energy region has been developed. This model includes spin formalism, a potential approach for describing the interaction between protons and nuclei, and an emission that includes a component of the magnetic emission (defined on the basis of the Pauli equation). For the problem of bremsstrahlung during proton decay the role of magnetic emission is studied by using such a model. For the 146Tm nucleus the following has been studied: (1) How much does the magnetic emission change the full bremsstrahlung spectrum? (2) At which angle is the magnetic emission the most intensive relative to the electric emission? (3) Is there some spatial region where the magnetic emission increases strongly relative to the electric emission? (4) How intensive is the magnetic emission in the tunneling region? (5) Which is the maximal probability? Which value does it equal to at the zero-energy limit of the emitted photons? It is demonstrated that the model is able to describe well enough experimental data of bremsstrahlung emission which accompanies collisions of protons off 9C, 64Cu, and 107Ag nuclei at an incident energy of Tlab=72 MeV (at a photon energy up to 60 MeV) and off 9Be, 12C, and 208Pb nuclei at an incident energy of Tlab=140 MeV (at a photon energy up to 120 MeV).

The surface pressure dynamics and appearance of mixed monolayers of cholesterol and different sized polystyrenes at an air-water interface.

PubMed

Mudgil, Poonam; Dennis, Gary R; Millar, Thomas J

2005-02-15

Synthetic polymers are increasingly being used in situations where they are designed to interact with biological systems. As a result, it is important to investigate the interactions of the polymers with biochemicals. We have used cholesterol, as an example of an important biological surfactant component, to study its interactions with polystyrene. Mixed monolayers of cholesterol and one of two different molecular weight polystyrenes were formed at an air-water interface to investigate their interactions and to determine whether the size of the polystyrene affected the interaction. The pressure-area (pi-A) isocycles of mixed monolayers of cholesterol and polystyrene MW 2700 or polystyrene MW32700 showed that strongest attractive interactions occur at high surface pressures and in polystyrene rich films. The excess area and excess free energy of mixing were most negative at high surface pressures and at high mole fraction of polystyrene. The most stable mixed monolayers were formed with X(PS2700) = 0.9 and X(PS32700) = 0.09. Microscopic observation of the mixed monolayers of cholesterol and polystyrene showed the formation of stable islands in the cholesterol/polystyrene mixtures. These observations, the nature of the inflection points in the isocycles, and the anomalous changes in free energy lead us to conclude that there is a stable rearrangement of polystyrene into compact islands when it is mixed with cholesterol. Any excess cholesterol is excluded from these islands and remains as a separate film surrounding the islands.

Optical Dark-Field and Electron Energy Loss Imaging and Spectroscopy of Symmetry-Forbidden Modes in Loaded Nanogap Antennas.

PubMed

Brintlinger, Todd; Herzing, Andrew A; Long, James P; Vurgaftman, Igor; Stroud, Rhonda; Simpkins, B S

2015-06-23

We have produced large numbers of hybrid metal-semiconductor nanogap antennas using a scalable electrochemical approach and systematically characterized the spectral and spatial character of their plasmonic modes with optical dark-field scattering, electron energy loss spectroscopy with principal component analysis, and full wave simulations. The coordination of these techniques reveal that these nanostructures support degenerate transverse modes which split due to substrate interactions, a longitudinal mode which scales with antenna length, and a symmetry-forbidden gap-localized transverse mode. This gap-localized transverse mode arises from mode splitting of transverse resonances supported on both antenna arms and is confined to the gap load enabling (i) delivery of substantial energy to the gap material and (ii) the possibility of tuning the antenna resonance via active modulation of the gap material's optical properties. The resonant position of this symmetry-forbidden mode is sensitive to gap size, dielectric strength of the gap material, and is highly suppressed in air-gapped structures which may explain its absence from the literature to date. Understanding the complex modal structure supported on hybrid nanosystems is necessary to enable the multifunctional components many seek.

Photophysical characterization of low-molecular weight organogels for energy transfer and light harvesting

NASA Astrophysics Data System (ADS)

Atsbeha, T.; Bussotti, L.; Cicchi, S.; Foggi, P.; Ghini, G.; Lascialfari, L.; Marcelli, A.

2011-05-01

The choice of a donor and an acceptor with suitable optical and self-assembly properties is essential in the design of organogel-based light harvesting systems. Organogels can provide supramolecular structures capable of enhancing energy transfer processes. In this work, we present the characterization of N-(naphthalene-1-carboxyamide)-(3 S,4 S)-pyrrolidin-(3,4)-bisdodecyl-carbamoyldiester ( 1) and N-(4-nitrobenzofurazan-7-amino)-(3 S,4 S)-pyrrolidin-(3,4)-bisdodecyl-carbamoyldiester ( 2) which are used as donor and acceptor moieties, respectively. The donor molecule is hardly capable to form a gelon its own but it can be assembled at reasonable concentrations with the acceptor gelator to form a two-component donor-acceptor organogels in cyclohexane. Stable organogels are formed from cyclohexane for gelator concentrations as low as ≈10 -3 M. UV-vis and steady-state fluorescence spectroscopies were used to provide a characterization of their molecular interactions. The optical changes observed during the cooling of two-component solutions of these systems are indicative of typical sol-gel transitions. The occurrence of excitation energy transfer processes in the gels is confirmed by comparison of their excitation and absorption spectra.

Dissipative Properties of EHD Lubricant Film

NASA Astrophysics Data System (ADS)

Fedorov, S. V.

2018-01-01

For the case of the failure of the lubricant film at hydrodynamic lubrication a common thermodynamic theory of strength is considered. According to this theory the failure occurs when the internal energy density (potential and thermal components) in the volume of material reaches a constant for a given material. A special case of this theory is considered when only the density of heat (kinetic) component of internal energy is taken into account. Temperature condition determines the limit state for liquid lubricants - mineral oils. When analyzing the regularities of friction at EHD lubrication the state and properties of the oil film at the condition of irregular and hydrostatic compression. The original structural model of oil film at EHD lubrication in the form of the rotary oscillating cells with elastic interactions to each other is proposed. It is similar to the Rayleigh-Benard cells and corresponds to the cellular hypothesis of J. Gibbs for the case of equilibrium and reversible process. It is quite possible that the size of the cells have an order of about nano level. The oil film dissipates energy in the direction of relative motion of bodies. This oil film has the highest dissipative properties.

The CERN-EU high-energy reference field (CERF) facility for dosimetry at commercial flight altitudes and in space.

PubMed

Mitaroff, A; Cern, M Silari

2002-01-01

A reference facility for the calibration and intercomparison of active and passive detectors in broad neutron fields has been available at CERN since 1992. A positively charged hadron beam (a mixture of protons and pions) with momentum of 120 GeV/c hits a copper target, 50 cm thick and 7 cm in diameter. The secondary particles produced in the interaction traverse a shield, at 90 degrees with respect to the direction of the incoming beam. made of either 80 to 160 cm of concrete or 40 cm of iron. Behind the iron shield, the resulting neutron spectrum has a maximum at about 1 MeV, with an additional high-energy component. Behind the 80 cm concrete shield, the neutron spectrum has a second pronounced maximum at about 70 MeV and resembles the high-energy component of the radiation field created by cosmic rays at commercial flight altitudes. This paper describes the facility, reports on the latest neutron spectral measurements, gives an overview of the most important experiments performed by the various collaborating institutions over recent years and briefly addresses the possible application of the facility to measurements related to the space programme.

A High-Resolution Godunov Method for Compressible Multi-Material Flow on Overlapping Grids

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

Banks, J W; Schwendeman, D W; Kapila, A K

2006-02-13

A numerical method is described for inviscid, compressible, multi-material flow in two space dimensions. The flow is governed by the multi-material Euler equations with a general mixture equation of state. Composite overlapping grids are used to handle complex flow geometry and block-structured adaptive mesh refinement (AMR) is used to locally increase grid resolution near shocks and material interfaces. The discretization of the governing equations is based on a high-resolution Godunov method, but includes an energy correction designed to suppress numerical errors that develop near a material interface for standard, conservative shock-capturing schemes. The energy correction is constructed based on amore » uniform pressure-velocity flow and is significant only near the captured interface. A variety of two-material flows are presented to verify the accuracy of the numerical approach and to illustrate its use. These flows assume an equation of state for the mixture based on Jones-Wilkins-Lee (JWL) forms for the components. This equation of state includes a mixture of ideal gases as a special case. Flow problems considered include unsteady one-dimensional shock-interface collision, steady interaction of an planar interface and an oblique shock, planar shock interaction with a collection of gas-filled cylindrical inhomogeneities, and the impulsive motion of the two-component mixture in a rigid cylindrical vessel.« less

A computational analysis of the binding model of MDM2 with inhibitors

NASA Astrophysics Data System (ADS)

Hu, Guodong; Wang, Dunyou; Liu, Xinguo; Zhang, Qinggang

2010-08-01

It is a new and promising strategy for anticancer drug design to block the MDM2-p53 interaction using a non-peptide small-molecule inhibitor. We carry out molecular dynamics simulations to study the binding of a set of six non-peptide small-molecule inhibitors with the MDM2. The relative binding free energies calculated using molecular mechanics Poisson-Boltzmann surface area method produce a good correlation with experimentally determined results. The study shows that the van der Waals energies are the largest component of the binding free energy for each complex, which indicates that the affinities of these inhibitors for MDM2 are dominated by shape complementarity. The A-ligands and the B-ligands are the same except for the conformation of 2,2-dimethylbutane group. The quantum mechanics and the binding free energies calculation also show the B-ligands are the more possible conformation of ligands. Detailed binding free energies between inhibitors and individual protein residues are calculated to provide insights into the inhibitor-protein binding model through interpretation of the structural and energetic results from the simulations. The study shows that G1, G2 and G3 group mimic the Phe19, Trp23 and Leu26 residues in p53 and their interactions with MDM2, but the binding model of G4 group differs from the original design strategy to mimic Leu22 residue in p53.

Metal cation dependence of interactions with amino acids: bond dissociation energies of Rb(+) and Cs(+) to the acidic amino acids and their amide derivatives.

PubMed

Armentrout, P B; Yang, Bo; Rodgers, M T

2014-04-24

Metal cation-amino acid interactions are key components controlling the secondary structure and biological function of proteins, enzymes, and macromolecular complexes comprising these species. Determination of pairwise interactions of alkali metal cations with amino acids provides a thermodynamic vocabulary that begins to quantify these fundamental processes. In the present work, we expand a systematic study of such interactions by examining rubidium and cesium cations binding with the acidic amino acids (AA), aspartic acid (Asp) and glutamic acid (Glu), and their amide derivatives, asparagine (Asn) and glutamine (Gln). These eight complexes are formed using electrospray ionization and their bond dissociation energies (BDEs) are determined experimentally using threshold collision-induced dissociation with xenon in a guided ion beam tandem mass spectrometer. Analyses of the energy-dependent cross sections include consideration of unimolecular decay rates, internal energy of the reactant ions, and multiple ion-neutral collisions. Quantum chemical calculations are conducted at the B3LYP, MP2(full), and M06 levels of theory using def2-TZVPPD basis sets, with results showing reasonable agreement with experiment. At 0 and 298 K, most levels of theory predict that the ground-state conformers for M(+)(Asp) and M(+)(Asn) involve tridentate binding of the metal cation to the backbone carbonyl, amino, and side-chain carbonyl groups, although tridentate binding to the carboxylic acid group and side-chain carbonyl is competitive for M(+)(Asn). For the two longer side-chain amino acids, Glu and Gln, multiple structures are competitive. A comparison of these results to those for the smaller alkali cations, Na(+) and K(+), provides insight into the trends in binding energies associated with the molecular polarizability and dipole moment of the side chain. For all four metal cations, the BDEs are inversely correlated with the size of the metal cation and follow the order Asp < Glu < Asn < Gln.

Study of high-energy neutrino neutral-current interactions

NASA Astrophysics Data System (ADS)

Aderholz, M.; Aggarwal, M. M.; Akbari, H.; Allport, P. P.; Badyal, S. K.; Ballagh, H. C.; Barth, M.; Baton, J. P.; Bingham, H. H.; Brucker, E. B.; Burnstein, R. A.; Campbell, J. R.; Cence, R. J.; Chatterjee, T. K.; Clayton, E. F.; Corrigan, G.; Coutures, C.; Deprospo, D.; Devanand; de Wolf, E. A.; Faulkner, P. J.; Foeth, H.; Fretter, W. B.; Gupta, V. K.; Hanlon, J.; Harigel, G.; Harris, F. A.; Jabiol, M. A.; Jacques, P.; Jain, V.; Jones, G. T.; Jones, M. D.; Kafka, T.; Kalelkar, M.; Kasper, P.; Kohli, J. M.; Koller, E. L.; Krawiec, R. J.; Lauko, M.; Lys, J. E.; Marage, P.; Milburn, R. H.; Miller, D. B.; Mittra, I. S.; Mobayyen, M. M.; Moreels, J.; Morrison, D. R.; Myatt, G.; Nailor, P.; Naon, R.; Napier, A.; Neveu, M.; Passmore, D.; Peters, M. W.; Peterson, V. Z.; Plano, R.; Rao, N. K.; Rubin, H. A.; Sacton, J.; Sambyal, S. S.; Schmitz, N.; Schneps, J.; Singh, J. B.; Smart, W.; Stamer, P.; Varvell, K. E.; Verluyten, L.; Wachsmuth, H.; Wainstein, S.; Willocq, S.; Yost, G. P.

1992-04-01

From an exposure of the Fermilab 15-foot bubble chamber to the Tevatron quadrupole triplet neutrino beam, we have determined the ratio of neutral-current (NC) to charged-current (CC) interactions to be 0.288+/-0.032 for events with visible hadron momentum above 10 GeV/c. The mean ν(ν¯) event energy is 150 (110) GeV, which is higher than that for any previous beam. This result agrees with those from previous experiments at lower energies. The NC/CC ratio is derived for a combined sample of ν and ν¯ events. A value of 0.274+/-0.038 is obtained for the dominant ν component assuming ν¯ NC/CC=0.39+/-0.08. For events with visible hadron momentum above 25 GeV/c, where the neutral hadron contamination remaining in the NC sample is assumed to be negligible, the combined NC/CC is 0.323+/-0.025 and the K0 production rates are 0.375+/-0.064 per CC and 0.322+/-0.073 per NC event. The corresponding Λ rates are 0.161+/-0.030 per CC and 0.113+/-0.030 per NC event. The K0 and Λ distributions of the fractional hadron energy variable z in NC events are consistent with those in CC events.

Catenanes: A molecular mechanics analysis of the (C13H26)2 Structure 13-13 D2.

PubMed

Lii, Jenn-Huei; Allinger, Norman L; Hu, Ching-Han; Schaefer, Henry F

2016-01-05

Molecular mechanics (MM4) studies have been carried out on the catenane (C13H26)2, specifically 13-13D2. The structure obtained is in general agreement with second-order perturbation theory. More importantly, the MM4 structure allows a breakdown of the energy of the molecule into its component classical parts. This allows an understanding of why the structure is so distorted, in terms of C-C bonding and nonbonding interactions, van der Waals repulsion, C-C-C and C-C-H angle bending, torsional energies, stretch-bend, torsion-stretch, and bend-torsion-bend interactions. Clearly, the hole in 113-membered ring is too small for the other ring to fit through comfortably. There are too many atoms trying to fit into the limited space at the same time, leading to large van der Waals repulsions. The rings distort in such a way as to enlarge this available space, and lower the total energy of the molecule. While the distortions are spread around the rings, one of the nominally tetrahedral C-C-C bond angles in each ring is opened to 147.9° by MM4 (146.8° by MP2). The stability of the compound is discussed in terms of the strain energy. © 2015 Wiley Periodicals, Inc.

Tunable Luminescence in Sr2MgSi2O7:Tb3+, Eu3+Phosphors Based on Energy Transfer

PubMed Central

Li, Minhong; Wang, Lili; Ran, Weiguang; Deng, Zhihan; Shi, Jinsheng; Ren, Chunyan

2017-01-01

A series of Tb3+, Eu3+-doped Sr2MgSi2O7 (SMSO) phosphors were synthesized by high temperature solid-state reaction. X-ray diffraction (XRD) patterns, Rietveld refinement, photoluminescence spectra (PL), and luminescence decay curves were utilized to characterize each sample’s properties. Intense green emission due to Tb3+ 5D4→7F5 transition was observed in the Tb3+ single-doped SMSO sample, and the corresponding concentration quenching mechanism was demonstrated to be a diople-diople interaction. A wide overlap between Tb3+ emission and Eu3+ excitationspectraresults in energy transfer from Tb3+ to Eu3+. This has been demonstrated by the emission spectra and decay curves of Tb3+ in SMSO:Tb3+, Eu3+ phosphors. Energy transfer mechanism was determined to be a quadrupole-quadrupole interaction. And critical distance of energy transfer from Tb3+ to Eu3+ ions is calculated to be 6.7 Å on the basis of concentration quenching method. Moreover, white light emission was generated via adjusting concentration ratio of Tb3+ and Eu3+ in SMSO:Tb3+, Eu3+ phosphors. All the results indicate that SMSO:Tb3+, Eu3+ is a promising single-component white light emitting phosphor. PMID:28772587

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

NASA Astrophysics Data System (ADS)

Gogonea, Valentin; Merz, Kenneth M.

2000-02-01

This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

Biomolecular Dynamics: Order-Disorder Transitions and Energy Landscapes

PubMed Central

Whitford, Paul C.; Sanbonmatsu, Karissa Y.; Onuchic, José N.

2013-01-01

While the energy landscape theory of protein folding is now a widely accepted view for understanding how relatively-weak molecular interactions lead to rapid and cooperative protein folding, such a framework must be extended to describe the large-scale functional motions observed in molecular machines. In this review, we discuss 1) the development of the energy landscape theory of biomolecular folding, 2) recent advances towards establishing a consistent understanding of folding and function, and 3) emerging themes in the functional motions of enzymes, biomolecular motors, and other biomolecular machines. Recent theoretical, computational, and experimental lines of investigation are providing a very dynamic picture of biomolecular motion. In contrast to earlier ideas, where molecular machines were thought to function similarly to macroscopic machines, with rigid components that move along a few degrees of freedom in a deterministic fashion, biomolecular complexes are only marginally stable. Since the stabilizing contribution of each atomic interaction is on the order of the thermal fluctuations in solution, the rigid body description of molecular function must be revisited. An emerging theme is that functional motions encompass order-disorder transitions and structural flexibility provide significant contributions to the free-energy. In this review, we describe the biological importance of order-disorder transitions and discuss the statistical-mechanical foundation of theoretical approaches that can characterize such transitions. PMID:22790780

High voltage requirements and issues for the 1990's. [for spacecraft power supplies

NASA Technical Reports Server (NTRS)

Dunbar, W. G.; Faymon, K. A.

1984-01-01

The development of high-power high-voltage space systems will require advances in power generation and processing. The systems must be reliable, adaptable, and durable for space mission success. The issues, which must be resolved in order to produce a high power system, are weight and volume reduction of components and modules and the creation of a reliable high repetition pulse power processor. Capacitor energy density must be increased by twice the present capacity and packaging must be reduced by a factor of 10 to 20 times. The packaging must also protect the system from interaction with the natural space environment and the induced environment, produced from spacecraft systems and environment interaction.

Relativistic symmetries in the Rosen—Morse potential and tensor interaction using the Nikiforov—Uvarov method

NASA Astrophysics Data System (ADS)

Sameer, M. Ikhdair; Majid, Hamzavi

2013-04-01

Approximate analytical bound-state solutions of the Dirac particle in the fields of attractive and repulsive Rosen—Morse (RM) potentials including the Coulomb-like tensor (CLT) potential are obtained for arbitrary spin-orbit quantum number κ. The Pekeris approximation is used to deal with the spin-orbit coupling terms κ (κ± 1)r-2. In the presence of exact spin and pseudospin (p-spin) symmetries, the energy eigenvalues and the corresponding normalized two-component wave functions are found by using the parametric generalization of the Nikiforov—Uvarov (NU) method. The numerical results show that the CLT interaction removes degeneracies between the spin and p-spin state doublets.

Effective cluster interactions at alloy surfaces and charge self-consistency: Surface segregation in Ni-10 at. % Al and Cu-Ni

NASA Astrophysics Data System (ADS)

Schulthess, T.; Monnier, R.; Crampin, S.

1994-12-01

First-principles results are presented for the effective cluster interactions at the surface of a random Ni-10 at. % Al alloy. The derivation is based on an extension of the generalized perturbation method to semi-infinite inhomogeneous binary alloys, using a layer version of the Korringa-Kohn-Rostocker multiple-scattering approach in conjunction with the single-site coherent potential approximation to compute the self-consistent electronic structure of the system. When applied to the bulk, the method yields effective pair interactions that have the full point-group symmetry of the lattice to a very high level of numerical accuracy, despite the fact that intra- and interlayer couplings (scattering-path operators) are treated differently, and which are in perfect agreement with those of a recent three-dimensional treatment. Besides the pair terms, a selected class of triplet and quadruplet interactions are calculated, as well as the point interactions induced by the presence of the surface. The value of the latter in the first lattice plane is strongly exaggerated in our approach, leading to a complete segregation of the minority species to the surface. Using a value corresponding to the difference in the surface energies of the pure components for this term leads to the observed Al concentration of ~=25% at the surface. Possible reasons for the shortcomings of the theory are analyzed, and test calculations for the well studied Cu-Ni system show that the free energy of the semi-infinite alloy cannot be approximated by the sum over the single-particle band energies, once charge self-consistency is enforced at the surface.

Facilitative and competitive interaction components among New England salt marsh plants

USDA-ARS?s Scientific Manuscript database

Intra- and interspecific interactions can be broken down into facilitative and competitive components. The net interaction between two organisms is simply the sum of these counteracting elements. Disentangling the positive and negative components of species interactions is a critical step in advanc...

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method.

PubMed

Ardham, Vikram Reddy; Deichmann, Gregor; van der Vegt, Nico F A; Leroy, Frédéric

2015-12-28

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion WSL calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of WSL that are larger than the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and WSL is elucidated through a detailed study of the energy and entropy components of WSL. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of WSL. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.

Towards a 3d Spatial Urban Energy Modelling Approach

NASA Astrophysics Data System (ADS)

Bahu, J.-M.; Koch, A.; Kremers, E.; Murshed, S. M.

2013-09-01

Today's needs to reduce the environmental impact of energy use impose dramatic changes for energy infrastructure and existing demand patterns (e.g. buildings) corresponding to their specific context. In addition, future energy systems are expected to integrate a considerable share of fluctuating power sources and equally a high share of distributed generation of electricity. Energy system models capable of describing such future systems and allowing the simulation of the impact of these developments thus require a spatial representation in order to reflect the local context and the boundary conditions. This paper describes two recent research approaches developed at EIFER in the fields of (a) geo-localised simulation of heat energy demand in cities based on 3D morphological data and (b) spatially explicit Agent-Based Models (ABM) for the simulation of smart grids. 3D city models were used to assess solar potential and heat energy demand of residential buildings which enable cities to target the building refurbishment potentials. Distributed energy systems require innovative modelling techniques where individual components are represented and can interact. With this approach, several smart grid demonstrators were simulated, where heterogeneous models are spatially represented. Coupling 3D geodata with energy system ABMs holds different advantages for both approaches. On one hand, energy system models can be enhanced with high resolution data from 3D city models and their semantic relations. Furthermore, they allow for spatial analysis and visualisation of the results, with emphasis on spatially and structurally correlations among the different layers (e.g. infrastructure, buildings, administrative zones) to provide an integrated approach. On the other hand, 3D models can benefit from more detailed system description of energy infrastructure, representing dynamic phenomena and high resolution models for energy use at component level. The proposed modelling strategies conceptually and practically integrate urban spatial and energy planning approaches. The combined modelling approach that will be developed based on the described sectorial models holds the potential to represent hybrid energy systems coupling distributed generation of electricity with thermal conversion systems.

Modeling complex and multi-component food systems in molecular dynamics simulations on the example of chocolate conching.

PubMed

Greiner, Maximilian; Sonnleitner, Bettina; Mailänder, Markus; Briesen, Heiko

2014-02-01

Additional benefits of foods are an increasing factor in the consumer's purchase. To produce foods with the properties the consumer demands, understanding the micro- and nanostructure is becoming more important in food research today. We present molecular dynamics (MD) simulations as a tool to study complex and multi-component food systems on the example of chocolate conching. The process of conching is chosen because of the interesting challenges it provides: the components (fats, emulsifiers and carbohydrates) contain diverse functional groups, are naturally fluctuating in their chemical composition, and have a high number of internal degrees of freedom. Further, slow diffusion in the non-aqueous medium is expected. All of these challenges are typical to food systems in general. Simulation results show the suitability of present force fields to correctly model the liquid and crystal density of cocoa butter and sucrose, respectively. Amphiphilic properties of emulsifiers are observed by micelle formation in water. For non-aqueous media, pulling simulations reveal high energy barriers for motion in the viscous cocoa butter. The work for detachment of an emulsifier from the sucrose crystal is calculated and matched with detachment of the head and tail groups separately. Hydrogen bonding is shown to be the dominant interaction between the emulsifier and the crystal surface. Thus, MD simulations are suited to model the interaction between the emulsifier and sugar crystal interface in non-aqueous media, revealing detailed information about the structuring and interactions on a molecular level. With interaction parameters being available for a wide variety of chemical groups, MD simulations are a valuable tool to understand complex and multi-component food systems in general. MD simulations provide a substantial benefit to researchers to verify their hypothesis in dynamic simulations with an atomistic resolution. Rapid rise of computational resources successively increases the complexity and the size of the systems that can be studied.

Stretched proton-neutron configurations in fp-shell nuclei (II). Systematics

NASA Astrophysics Data System (ADS)

von Neumann-Cosel, P.; Fister, U.; Jahn, R.; Schenk, P.; Trelle, T. K.; Wenzel, D.; Wienands, U.

1994-03-01

The systematics of the binding energies of stretched proton-neutron configurations ( f{7}/{2}, g{9}/{2}) 8 -, ( p{3}/{2}, g{9}/{2}) 6 -, ( g{9}/{2}, p{3}/{2}) 6- and ( g{9}/{2}) 29 + are studied over a wide range of f p-shell nuclei. The effective proton-neutron interaction energies deduced from the data are nearly constant for ( p{3}/{2}, g{9}/{2}) 6 -and ( g{9}/{2}) 29 + states while the ( f{7}/{2}, g{9}/{2}) 8 - configuration reveals an additional repulsive term proportional to the partial filling of the f{7}/{2} orbit in the target ground state. Two-body matrix elements are extracted. A crude shell model, which predicts that the excitation energy of a stretched state is equal to the sum of the single-particle energies, works well for the 6 - and 9 + states, but fails for the 8 - levels due to neglect of the additional interactions described above. The physics underlying the empirically introduced basic assumptions of the crude shell model is discussed. The binding energies are found to be linearly dependent on the mass number A and the isospin Tz component and are well described by the weak-coupling model of Bansal and French. The derived parameters agree with averaged values of a similar analysis for the single-particle states in the corresponding odd-even neighbours. The data indicate a significant change of the particle-hole energies with closure of the proton f{7}/{2} shell.

Fusion Materials Semiannual Progress Report for Period Ending December 31, 1998

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

Rowcliff, A.F.; Burn, G.

1999-04-01

This is the twenty-fifth in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the U.S. Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reportedmore » separately.« less

A mobility based vibroacoustic energy transmission simulation into an enclosure through a double-wall panel.

PubMed

Sahu, Atanu; Bhattacharya, Partha; Niyogi, Arup Guha; Rose, Michael

2017-06-01

Double-wall panels are known for their superior sound insulation properties over single wall panels as a sound barrier. The sound transmission phenomenon through a double-wall structure is a complex process involving vibroacoustic interaction between structural panels, the air-cushion in between, and the secondary acoustic domain. It is in this context a versatile and a fully coupled technique based on the finite-element-boundary element model is developed that enables estimation of sound transfer through a double-wall panel into an adjacent enclosure while satisfying the displacement compatibility across the interface. The contribution of individual components in the transmitted energy is identified through numerical simulations.