Committor of elementary reactions on multistate systems

NASA Astrophysics Data System (ADS)

Király, Péter; Kiss, Dóra Judit; Tóth, Gergely

2018-04-01

In our study, we extend the committor concept on multi-minima systems, where more than one reaction may proceed, but the feasible data evaluation needs the projection onto partial reactions. The elementary reaction committor and the corresponding probability density of the reactive trajectories are defined and calculated on a three-hole two-dimensional model system explored by single-particle Langevin dynamics. We propose a method to visualize more elementary reaction committor functions or probability densities of reactive trajectories on a single plot that helps to identify the most important reaction channels and the nonreactive domains simultaneously. We suggest a weighting for the energy-committor plots that correctly shows the limits of both the minimal energy path and the average energy concepts. The methods also performed well on the analysis of molecular dynamics trajectories of 2-chlorobutane, where an elementary reaction committor, the probability densities, the potential energy/committor, and the free-energy/committor curves are presented.

Optimized Vertex Method and Hybrid Reliability

NASA Technical Reports Server (NTRS)

Smith, Steven A.; Krishnamurthy, T.; Mason, B. H.

2002-01-01

A method of calculating the fuzzy response of a system is presented. This method, called the Optimized Vertex Method (OVM), is based upon the vertex method but requires considerably fewer function evaluations. The method is demonstrated by calculating the response membership function of strain-energy release rate for a bonded joint with a crack. The possibility of failure of the bonded joint was determined over a range of loads. After completing the possibilistic analysis, the possibilistic (fuzzy) membership functions were transformed to probability density functions and the probability of failure of the bonded joint was calculated. This approach is called a possibility-based hybrid reliability assessment. The possibility and probability of failure are presented and compared to a Monte Carlo Simulation (MCS) of the bonded joint.

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

PubMed

Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

2007-05-21

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Game-Theoretic strategies for systems of components using product-form utilities

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

Rao, Nageswara S; Ma, Cheng-Yu; Hausken, K.

Many critical infrastructures are composed of multiple systems of components which are correlated so that disruptions to one may propagate to others. We consider such infrastructures with correlations characterized in two ways: (i) an aggregate failure correlation function specifies the conditional failure probability of the infrastructure given the failure of an individual system, and (ii) a pairwise correlation function between two systems specifies the failure probability of one system given the failure of the other. We formulate a game for ensuring the resilience of the infrastructure, wherein the utility functions of the provider and attacker are products of an infrastructuremore » survival probability term and a cost term, both expressed in terms of the numbers of system components attacked and reinforced. The survival probabilities of individual systems satisfy first-order differential conditions that lead to simple Nash Equilibrium conditions. We then derive sensitivity functions that highlight the dependence of infrastructure resilience on the cost terms, correlation functions, and individual system survival probabilities. We apply these results to simplified models of distributed cloud computing and energy grid infrastructures.« less

Calculated gadolinium atomic electron energy levels and Auger electron emission probability as a function of atomic number Z

NASA Astrophysics Data System (ADS)

Miloshevsky, G. V.; Tolkach, V. I.; Shani, Gad; Rozin, Semion

2002-06-01

Auger electron interaction with matter is gaining importance in particular in medical application of radiation. The production probability and energy spectrum is therefore of great importance. A good source of Auger electrons is the 157Gd(n,γ) 158Gd reaction. The present article describes calculations of electron levels in Gd atoms and provides missing data of outer electron energy levels. The energy of these electron levels missing in published tables, was found to be in the 23-24 and 6-7 eV energy ranges respectively. The probability of Auger emission was calculated as an interaction of wave function of the initial and final electron states. The wave functions were calculated using the Hartree-Fock-Slater approximation with relativistic correction. The equations were solved using a spherical symmetry potential. The error for inner shell level is less than 10%, it is increased to the order of 10-15% for the outer shells. The width of the Auger process changes from 0.1 to 1.2 eV for atomic number Z from 5 to 70. The fluorescence yield width changes five orders of magnitude in this range. Auger electron emission width from the K shell changes from 10 -2 to ˜1 eV with Z changing from 10 to 64, depending on the final state. For the L shell it changes from 0 to 0.25 when it Z changes from 20 to 64.

Forecasting of future earthquakes in the northeast region of India considering energy released concept

NASA Astrophysics Data System (ADS)

Zarola, Amit; Sil, Arjun

2018-04-01

This study presents the forecasting of time and magnitude size of the next earthquake in the northeast India, using four probability distribution models (Gamma, Lognormal, Weibull and Log-logistic) considering updated earthquake catalog of magnitude Mw ≥ 6.0 that occurred from year 1737-2015 in the study area. On the basis of past seismicity of the region, two types of conditional probabilities have been estimated using their best fit model and respective model parameters. The first conditional probability is the probability of seismic energy (e × 1020 ergs), which is expected to release in the future earthquake, exceeding a certain level of seismic energy (E × 1020 ergs). And the second conditional probability is the probability of seismic energy (a × 1020 ergs/year), which is expected to release per year, exceeding a certain level of seismic energy per year (A × 1020 ergs/year). The logarithm likelihood functions (ln L) were also estimated for all four probability distribution models. A higher value of ln L suggests a better model and a lower value shows a worse model. The time of the future earthquake is forecasted by dividing the total seismic energy expected to release in the future earthquake with the total seismic energy expected to release per year. The epicentre of recently occurred 4 January 2016 Manipur earthquake (M 6.7), 13 April 2016 Myanmar earthquake (M 6.9) and the 24 August 2016 Myanmar earthquake (M 6.8) are located in zone Z.12, zone Z.16 and zone Z.15, respectively and that are the identified seismic source zones in the study area which show that the proposed techniques and models yield good forecasting accuracy.

Calculating pH-dependent free energy of proteins by using Monte Carlo protonation probabilities of ionizable residues.

PubMed

Huang, Qiang; Herrmann, Andreas

2012-03-01

Protein folding, stability, and function are usually influenced by pH. And free energy plays a fundamental role in analysis of such pH-dependent properties. Electrostatics-based theoretical framework using dielectric solvent continuum model and solving Poisson-Boltzmann equation numerically has been shown to be very successful in understanding the pH-dependent properties. However, in this approach the exact computation of pH-dependent free energy becomes impractical for proteins possessing more than several tens of ionizable sites (e.g. > 30), because exact evaluation of the partition function requires a summation over a vast number of possible protonation microstates. Here we present a method which computes the free energy using the average energy and the protonation probabilities of ionizable sites obtained by the well-established Monte Carlo sampling procedure. The key feature is to calculate the entropy by using the protonation probabilities. We used this method to examine a well-studied protein (lysozyme) and produced results which agree very well with the exact calculations. Applications to the optimum pH of maximal stability of proteins and protein-DNA interactions have also resulted in good agreement with experimental data. These examples recommend our method for application to the elucidation of the pH-dependent properties of proteins.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Quantum dynamics study of H+NH3-->H2+NH2 reaction.

PubMed

Zhang, Xu Qiang; Cui, Qian; Zhang, John Z H; Han, Ke Li

2007-06-21

We report in this paper a quantum dynamics study for the reaction H+NH3-->NH2+H2 on the potential energy surface of Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The quantum dynamics calculation employs the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] and time-dependent wave packet method to propagate the wave function. Initial state-specific reaction probabilities are obtained, and an energy correction scheme is employed to account for zero point energy changes for the neglected degrees of freedom in the dynamics treatment. Tunneling effect is observed in the energy dependency of reaction probability, similar to those found in H+CH4 reaction. The influence of rovibrational excitation on reaction probability and stereodynamical effect are investigated. Reaction rate constants from the initial ground state are calculated and are compared to those from the transition state theory and experimental measurement.

Oscillation characteristics of neutrino in the model with three sterile neutrinos for analysis of the anomalies on small distances

NASA Astrophysics Data System (ADS)

Khruschov, V. V.; Fomichev, S. V.

2017-11-01

In the framework of the model with three sterile neutrinos, the transition probabilities for different flavours of neutrino are calculated and the graphical dependences are obtained, in particular, for the appearance probability of electron neutrino and antineutrino in the muon neutrino and antineutrino jets as a function of distance and other model parameters at their acceptable values and at the neutrino energy less than 50 MeV, as well as a function of a ratio of distance to the neutrino energy. The theoretical results obtained can be used for analysis of the neutrino data related to the anomalies on small distances.

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Fusion enhancement at near and sub-barrier energies in 19O + 12C

DOE PAGES

Singh, Varinderjit; Vadas, J.; Steinbach, T. K.; ...

2016-12-12

Measuring the fusion excitation function for an isotopic chain of projectile nuclei provides a stringent test of a microscopic description of fusion. We report the first measurement of the fusion excitation function at near-barrier energies for the 19O+ 12C system. The measured excitation function is compared with the fusion excitation function of 18O+ 12C. A significant enhancement in the fusion probability of 19O ions with a 12C target as compared to 18O ions is observed. As a result, the experimental cross-sections observed at near-barrier energies are compared with a state-of-the-art microscopic model.

Proton Straggling in Thick Silicon Detectors

NASA Technical Reports Server (NTRS)

Selesnick, R. S.; Baker, D. N.; Kanekal, S. G.

2017-01-01

Straggling functions for protons in thick silicon radiation detectors are computed by Monte Carlo simulation. Mean energy loss is constrained by the silicon stopping power, providing higher straggling at low energy and probabilities for stopping within the detector volume. By matching the first four moments of simulated energy-loss distributions, straggling functions are approximated by a log-normal distribution that is accurate for Vavilov k is greater than or equal to 0:3. They are verified by comparison to experimental proton data from a charged particle telescope.

Pairwise contact energy statistical potentials can help to find probability of point mutations.

PubMed

Saravanan, K M; Suvaithenamudhan, S; Parthasarathy, S; Selvaraj, S

2017-01-01

To adopt a particular fold, a protein requires several interactions between its amino acid residues. The energetic contribution of these residue-residue interactions can be approximated by extracting statistical potentials from known high resolution structures. Several methods based on statistical potentials extracted from unrelated proteins are found to make a better prediction of probability of point mutations. We postulate that the statistical potentials extracted from known structures of similar folds with varying sequence identity can be a powerful tool to examine probability of point mutation. By keeping this in mind, we have derived pairwise residue and atomic contact energy potentials for the different functional families that adopt the (α/β) 8 TIM-Barrel fold. We carried out computational point mutations at various conserved residue positions in yeast Triose phosphate isomerase enzyme for which experimental results are already reported. We have also performed molecular dynamics simulations on a subset of point mutants to make a comparative study. The difference in pairwise residue and atomic contact energy of wildtype and various point mutations reveals probability of mutations at a particular position. Interestingly, we found that our computational prediction agrees with the experimental studies of Silverman et al. (Proc Natl Acad Sci 2001;98:3092-3097) and perform better prediction than i Mutant and Cologne University Protein Stability Analysis Tool. The present work thus suggests deriving pairwise contact energy potentials and molecular dynamics simulations of functionally important folds could help us to predict probability of point mutations which may ultimately reduce the time and cost of mutation experiments. Proteins 2016; 85:54-64. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

On the Effect of Geomagnetic Storms on Relativistic Electrons in the Outer Radiation Belt: Van Allen Probes Observations

NASA Astrophysics Data System (ADS)

Moya, Pablo S.; Pinto, Víctor A.; Sibeck, David G.; Kanekal, Shrikanth G.; Baker, Daniel N.

2017-11-01

Using Van Allen Probes Energetic Particle, Composition, and Thermal Plasma-Relativistic Electron-Proton Telescope (ECT-REPT) observations, we performed a statistical study on the effect of geomagnetic storms on relativistic electrons fluxes in the outer radiation belt for 78 storms between September 2012 and June 2016. We found that the probability of enhancement, depletion, and no change in flux values depends strongly on L and energy. Enhancement events are more common for ˜2 MeV electrons at L ˜ 5, and the number of enhancement events decreases with increasing energy at any given L shell. However, considering the percentage of occurrence of each kind of event, enhancements are more probable at higher energies, and the probability of enhancement tends to increases with increasing L shell. Depletion are more probable for 4-5 MeV electrons at the heart of the outer radiation belt, and no-change events are more frequent at L < 3.5 for E ˜ 3 MeV particles. Moreover, for L > 4.5 the probability of enhancement, depletion, or no-change response presents little variation for all energies. Because these probabilities remain relatively constant as a function of radial distance in the outer radiation belt, measurements obtained at geosynchronous orbit may be used as a proxy to monitor E≥1.8 MeV electrons in the outer belt.

Evidence of scaling of void probability in nucleus-nucleus interactions at few GeV energy

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

Ghosh, Dipak; Biswas, Biswanath; Deb, Argha

1997-11-01

The rapidity gap probability in the {sup 24}Mg-AgBr interaction at 4.5GeV/c/nucleon has been studied in detail. The data reveal scaling behavior of the void probability in the central rapidity domain which confirms the validity of the linked-pair approximation for the N-particle cumulant correlation functions. This scaling behavior appears to be similar to the void probability in the Perseus-Pisces supercluster region of galaxies. {copyright} {ital 1997} {ital The American Physical Society}

[A graph cuts-based interactive method for segmentation of magnetic resonance images of meningioma].

PubMed

Li, Shuan-qiang; Feng, Qian-jin; Chen, Wu-fan; Lin, Ya-zhong

2011-06-01

For accurate segmentation of the magnetic resonance (MR) images of meningioma, we propose a novel interactive segmentation method based on graph cuts. The high dimensional image features was extracted, and for each pixel, the probabilities of its origin, either the tumor or the background regions, were estimated by exploiting the weighted K-nearest neighborhood classifier. Based on these probabilities, a new energy function was proposed. Finally, a graph cut optimal framework was used for the solution of the energy function. The proposed method was evaluated by application in the segmentation of MR images of meningioma, and the results showed that the method significantly improved the segmentation accuracy compared with the gray level information-based graph cut method.

Conditional probability distribution function of "energy transfer rate" (PDF(ɛ|PVI)) as compared with its counterpart of temperature (PDF(T|PVI)) at the same condition of fluctuation

NASA Astrophysics Data System (ADS)

He, Jiansen; Wang, Yin; Pei, Zhongtian; Zhang, Lei; Tu, Chuanyi

2017-04-01

Energy transfer rate of turbulence is not uniform everywhere but suggested to follow a certain distribution, e.g., lognormal distribution (Kolmogorov 1962). The inhomogeneous transfer rate leads to emergence of intermittency, which may be identified with some parameter, e.g., normalized partial variance increments (PVI) (Greco et al., 2009). Large PVI of magnetic field fluctuations are found to have a temperature distribution with the median and mean values higher than that for small PVI level (Osman et al., 2012). However, there is a large proportion of overlap between temperature distributions associated with the smaller and larger PVIs. So it is recognized that only PVI cannot fully determine the temperature, since the one-to-one mapping relationship does not exist. One may be curious about the reason responsible for the considerable overlap of conditional temperature distribution for different levels of PVI. Usually the hotter plasma with higher temperature is speculated to be heated more with more dissipation of turbulence energy corresponding to more energy cascading rate, if the temperature fluctuation of the eigen wave mode is not taken into account. To explore the statistical relationship between turbulence cascading and plasma thermal state, we aim to study and reveal, for the first time, the conditional probability function of "energy transfer rate" under different levels of PVI condition (PDF(ɛ|PVI)), and compare it with the conditional probability function of temperature. The conditional probability distribution function, PDF(ɛ|PVI), is derived from PDF(PVI|ɛ)·PDF(ɛ)/PDF(PVI) according to the Bayesian theorem. PDF(PVI) can be obtained directly from the data. PDF(ɛ) is derived from the conjugate-gradient inversion of PDF(PVI) by assuming reasonably that PDF(δB|σ) is a Gaussian distribution, where PVI=|δB|/ σ and σ ( ɛι)1/3. PDF(ɛ) can also be acquired from fitting PDF(δB) with an integral function ∫PDF(δB|σ)PDF(σ)d σ. As a result, PDF(ɛ|PVI) is found to shift to higher median value of ɛ with increasing PVI but with a significant overlap of PDFs for different PVIs. Therefore, PDF(ɛ|PVI) is similar to PDF(T|PVI) in the sense of slow migration along with increasing PVI. The detailed comparison between these two conditional PDFs are also performed.

Vacuum quantum stress tensor fluctuations: A diagonalization approach

NASA Astrophysics Data System (ADS)

Schiappacasse, Enrico D.; Fewster, Christopher J.; Ford, L. H.

2018-01-01

Large vacuum fluctuations of a quantum stress tensor can be described by the asymptotic behavior of its probability distribution. Here we focus on stress tensor operators which have been averaged with a sampling function in time. The Minkowski vacuum state is not an eigenstate of the time-averaged operator, but can be expanded in terms of its eigenstates. We calculate the probability distribution and the cumulative probability distribution for obtaining a given value in a measurement of the time-averaged operator taken in the vacuum state. In these calculations, we study a specific operator that contributes to the stress-energy tensor of a massless scalar field in Minkowski spacetime, namely, the normal ordered square of the time derivative of the field. We analyze the rate of decrease of the tail of the probability distribution for different temporal sampling functions, such as compactly supported functions and the Lorentzian function. We find that the tails decrease relatively slowly, as exponentials of fractional powers, in agreement with previous work using the moments of the distribution. Our results lend additional support to the conclusion that large vacuum stress tensor fluctuations are more probable than large thermal fluctuations, and may have observable effects.

California legislator cites many ways states can alleviate energy crunch. [Functions of state energy commissions

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

Not Available

In this interview, Charles Warren, chairman of a committee on resources, land use, and energy in the California State Assembly, answers several questions relating to the functions and effectiveness of state governments in energy-related problems. For California, in particular, he points to the fairly recently established Energy Resources, Conservation, and Development Commission and its past activities in electric power forecasting and energy conservation, the latter particularly for the building sector. In the future, possibly the biggest problem facing the Commission will be establishing a mechanism for California's handling of Alaskan crude and, probably, liquefied natural gas; e.g., if deep-water portsmore » are necessary, it would probably be desirable to have one port available to all companies bringing crude to California, instead of each company building its own port. Answers are provided to other questions regarding: (1) cooperation among states; (2) organization of the Commission and the acceptance of its actions, both by Gov. Brown and the people; (3) Commission's existence enhancing California's chances of federal R and D funds; (4) relationship with California's university system; and (5) California's nuclear initiative. (LMT)« less

High Temperature Gas Energy Transfer.

DTIC Science & Technology

1982-08-15

will be made. A theoretical model has been applied to the calculation of energy transfer amounts between molecules as a function of molecular size... theoretical analysis was given of shock tube data for high temperature gas reactions. The data were analyzed to show that colli- sional energy transfer...Systems by I. Oref and B. S. Rabiovitch. In this report a simple theoretical model describing energy transfer probabilities is given. Conservation of

A Semi-Analytical Method for the PDFs of A Ship Rolling in Random Oblique Waves

NASA Astrophysics Data System (ADS)

Liu, Li-qin; Liu, Ya-liu; Xu, Wan-hai; Li, Yan; Tang, You-gang

2018-03-01

The PDFs (probability density functions) and probability of a ship rolling under the random parametric and forced excitations were studied by a semi-analytical method. The rolling motion equation of the ship in random oblique waves was established. The righting arm obtained by the numerical simulation was approximately fitted by an analytical function. The irregular waves were decomposed into two Gauss stationary random processes, and the CARMA (2, 1) model was used to fit the spectral density function of parametric and forced excitations. The stochastic energy envelope averaging method was used to solve the PDFs and the probability. The validity of the semi-analytical method was verified by the Monte Carlo method. The C11 ship was taken as an example, and the influences of the system parameters on the PDFs and probability were analyzed. The results show that the probability of ship rolling is affected by the characteristic wave height, wave length, and the heading angle. In order to provide proper advice for the ship's manoeuvring, the parametric excitations should be considered appropriately when the ship navigates in the oblique seas.

Simulations of threshold displacement in beryllium

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

Jackson, Matthew L.; Culham Centre for Fusion Energy, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB; Fossati, Paul C. M.

Atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium. Direct threshold displacement simulations along a geodesic projection of directions were used to investigate the directional dependence with a high spatial resolution. It was found that the directionally averaged probability of displacement increases from 0 at 35 eV, with the energy at which there is a 50% chance of a displacement occurring is 70 eV and asymptotically approaching 1 for higher energies. This is, however, strongly directionally dependent with a 50% probability of displacement varying from 35 to 120 eV, with low energy directions corresponding to the nearest neighbour directions.more » A new kinetic energy dependent expression for the average maximum displacement of an atom as a function of energy is derived which closely matches the simulated data.« less

Probability density function evolution of power systems subject to stochastic variation of renewable energy

NASA Astrophysics Data System (ADS)

Wei, J. Q.; Cong, Y. C.; Xiao, M. Q.

2018-05-01

As renewable energies are increasingly integrated into power systems, there is increasing interest in stochastic analysis of power systems.Better techniques should be developed to account for the uncertainty caused by penetration of renewables and consequently analyse its impacts on stochastic stability of power systems. In this paper, the Stochastic Differential Equations (SDEs) are used to represent the evolutionary behaviour of the power systems. The stationary Probability Density Function (PDF) solution to SDEs modelling power systems excited by Gaussian white noise is analysed. Subjected to such random excitation, the Joint Probability Density Function (JPDF) solution to the phase angle and angular velocity is governed by the generalized Fokker-Planck-Kolmogorov (FPK) equation. To solve this equation, the numerical method is adopted. Special measure is taken such that the generalized FPK equation is satisfied in the average sense of integration with the assumed PDF. Both weak and strong intensities of the stochastic excitations are considered in a single machine infinite bus power system. The numerical analysis has the same result as the one given by the Monte Carlo simulation. Potential studies on stochastic behaviour of multi-machine power systems with random excitations are discussed at the end.

Electron-phonon relaxation and excited electron distribution in gallium nitride

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

Zhukov, V. P.; Donostia International Physics Center; Tyuterev, V. G., E-mail: valtyut00@mail.ru

2016-08-28

We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates ofmore » inter-band recombination, and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy “tail” largely covers the conduction band. The shape of the high-energy “tail” strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in an irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of the electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi “tail” is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can essentially affect the charge transport in the irradiated and highly doped semiconductors.« less

Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

NASA Astrophysics Data System (ADS)

Liu, Tianhui; Fu, Bina; Zhang, Dong H.

2014-04-01

We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.

Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

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

Liu, Tianhui; Fu, Bina, E-mail: bina@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: bina@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn

We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitationmore » and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.« less

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

Singh, Varinderjit; Vadas, J.; Steinbach, T. K.

Measuring the fusion excitation function for an isotopic chain of projectile nuclei provides a stringent test of a microscopic description of fusion. We report the first measurement of the fusion excitation function at near-barrier energies for the 19O+ 12C system. The measured excitation function is compared with the fusion excitation function of 18O+ 12C. A significant enhancement in the fusion probability of 19O ions with a 12C target as compared to 18O ions is observed. As a result, the experimental cross-sections observed at near-barrier energies are compared with a state-of-the-art microscopic model.

Probabilistic Density Function Method for Stochastic ODEs of Power Systems with Uncertain Power Input

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

Wang, Peng; Barajas-Solano, David A.; Constantinescu, Emil

Wind and solar power generators are commonly described by a system of stochastic ordinary differential equations (SODEs) where random input parameters represent uncertainty in wind and solar energy. The existing methods for SODEs are mostly limited to delta-correlated random parameters (white noise). Here we use the Probability Density Function (PDF) method for deriving a closed-form deterministic partial differential equation (PDE) for the joint probability density function of the SODEs describing a power generator with time-correlated power input. The resulting PDE is solved numerically. A good agreement with Monte Carlo Simulations shows accuracy of the PDF method.

The Homotopic Probability Distribution and the Partition Function for the Entangled System Around a Ribbon Segment Chain

NASA Astrophysics Data System (ADS)

Qian, Shang-Wu; Gu, Zhi-Yu

2001-12-01

Using the Feynman's path integral with topological constraints arising from the presence of one singular line, we find the homotopic probability distribution P_L^n for the winding number n and the partition function P_L of the entangled system around a ribbon segment chain. We find that when the width of the ribbon segment chain 2a increases,the partition function exponentially decreases, whereas the free energy increases an amount, which is proportional to the square of the width. When the width tends to zero we obtain the same results as those of a single chain with one singular point.

Teaching Qualitative Energy-Eigenfunction Shape with Physlets

ERIC Educational Resources Information Center

Belloni, Mario; Christian, Wolfgang; Cox, Anne J.

2007-01-01

More than 35 years ago, French and Taylor outlined an approach to teach students and teachers alike how to understand "qualitative plots of bound-state wave functions." They described five fundamental statements based on the quantum-mechanical concepts of probability and energy (total and potential), which could be used to deduce the shape of…

Energetics and Dynamics of GaAs Epitaxial Growth via Quantum Wave Packet Studies

NASA Technical Reports Server (NTRS)

Dzegilenko, Fedor N.; Saini, Subhash (Technical Monitor)

1998-01-01

The dynamics of As(sub 2) molecule incorporation into the flat Ga-terminated GaAs(100) surface is studied computationally. The time-dependent Schrodinger equation is solved on a two-dimensional potential energy surface obtained using density functional theory calculations. The probabilities of trapping and subsequent dissociation of the molecular As(sub 2) bond are calculated as a function of beam translational energy and vibrational quantum number of As(sub 2).

Size Effect on Specific Energy Distribution in Particle Comminution

NASA Astrophysics Data System (ADS)

Xu, Yongfu; Wang, Yidong

A theoretical study is made to derive an energy distribution equation for the size reduction process from the fractal model for the particle comminution. Fractal model is employed as a valid measure of the self-similar size distribution of comminution daughter products. The tensile strength of particles varies with particle size in the manner of a power function law. The energy consumption for comminuting single particle is found to be proportional to the 5(D-3)/3rd order of the particle size, D being the fractal dimension of particle comminution daughter. The Weibull statistics is applied to describe the relationship between the breakage probability and specific energy of particle comminution. A simple equation is derived for the breakage probability of particles in view of the dependence of fracture energy on particle size. The calculated exponents and Weibull coefficients are generally in conformity with published data for fracture of particles.

Monolayer phosphorene under time-dependent magnetic field

NASA Astrophysics Data System (ADS)

Nascimento, J. P. G.; Aguiar, V.; Guedes, I.

2018-02-01

We obtain the exact wave function of a monolayer phosphorene under a low-intensity time-dependent magnetic field using the dynamical invariant method. We calculate the quantum-mechanical energy expectation value and the transition probability for a constant and an oscillatory magnetic field. For the former we observe that the Landau level energy varies linearly with the quantum numbers n and m and the magnetic field intensity B0. No transition takes place. For the latter, we observe that the energy oscillates in time, increasing linearly with the Landau level n and m and nonlinearly with the magnetic field. The (k , l) →(n , m) transitions take place only for l = m. We investigate the (0,0) →(n , 0) and (1 , l) and (2 , l) probability transitions.

Light harvesting for quantum solar energy conversion

NASA Astrophysics Data System (ADS)

Markvart, Tomas

2000-05-01

Despite wide structural and functional differences, the laws that govern quantum solar energy conversion to chemical energy or electricity share many similarities. In the photosynthetic membrane, in common with semiconductor solar cells, the conversion process proceeds from the creation of electron-hole pairs by a photon of light, followed by charge separation to produce the required high-energy product. In many cases, however, mechanisms are needed to enhance the optical absorption cross-section and extend the spectral range of operation. A common way of achieving this is by light harvesting: light absorption by a specialised unit which transfers the energy to the conversion apparatus. This paper considers two examples of light harvesting - semiconductor solar cells and the photosynthetic apparatus - to illustrate the basic operation and principles that apply. The existence of a light harvesting unit in photosynthesis has been known since the early 1930's but details of the process - relating, in particular, to the relationship between the structure and spectral properties - are still being unravelled. The excitation energy carriers are excitons but the precise nature of the transport - via the solid state Frenkel-Peierls variety or by Förster's resonant energy transfer - is still subject to debate. In semiconductor solar cells, the energy of the absorbed photon is collected by minority carriers but the broad principles remain the same. In both cases it is shown that the rate of energy conversion is described by a law which parallels the Shockley's solar cell equation, and the light harvesting energy collection is subject to reciprocity relations which resemble Onsager's reciprocity relations between coefficients which couple appropriate forces and flows in non-equilibrium thermodynamics. Differences in the basic atomic make-up in the two systems lead to different energy transport equations. In both cases, however, similar mathematical techniques based on Green's functions can be used to advantage. The Green's function provides a convenient vehicle for the determination of the probability of energy collection - known as the trapping probability in the photosynthetic unit. Using the reciprocity relation, both quantities are shown to be closely related to the distribution of the energy carriers in the dark. The collection probability can then be discussed in detail, by solving the semiconductor device equations in the case of solar cell, and by linking the Green's function formalism to the random walk model in the case of the photosynthetic unit. The concept of resonant energy transfer is beginning to enter the arena of solid-state optoelectronics. It is an aim of this paper to show that similar phenomena - which exist in the domain of bioenergetics - can throw new light on a range of energy transfer and collection processes that are of considerable importance in many modern optoelectronic devices.

Universal noise and Efimov physics

NASA Astrophysics Data System (ADS)

Nicholson, Amy N.

2016-03-01

Probability distributions for correlation functions of particles interacting via random-valued fields are discussed as a novel tool for determining the spectrum of a theory. In particular, this method is used to determine the energies of universal N-body clusters tied to Efimov trimers, for even N, by investigating the distribution of a correlation function of two particles at unitarity. Using numerical evidence that this distribution is log-normal, an analytical prediction for the N-dependence of the N-body binding energies is made.

Multicharmed Baryon Production in High Energy Nuclear Collisions

NASA Astrophysics Data System (ADS)

Zhao, Jiaxing; Zhuang, Pengfei

2017-03-01

We study nuclear medium effect on multicharmed baryon production in relativistic heavy ion collisions. By solving the three-quark Schroedinger equation at finite temperature, we calculate the wave functions and Wigner functions for doubly and triply charmed baryons Ξ_{cc} and Ω_{ccc}. Their production in nuclear collisions is largely enhanced due to the combination of uncorrelated charm quarks in the quark-gluon plasma. It is most probable to discover these new particles in heavy ion collisions at the RHIC and LHC energies.

Thermodynamics and signatures of criticality in a network of neurons.

PubMed

Tkačik, Gašper; Mora, Thierry; Marre, Olivier; Amodei, Dario; Palmer, Stephanie E; Berry, Michael J; Bialek, William

2015-09-15

The activity of a neural network is defined by patterns of spiking and silence from the individual neurons. Because spikes are (relatively) sparse, patterns of activity with increasing numbers of spikes are less probable, but, with more spikes, the number of possible patterns increases. This tradeoff between probability and numerosity is mathematically equivalent to the relationship between entropy and energy in statistical physics. We construct this relationship for populations of up to N = 160 neurons in a small patch of the vertebrate retina, using a combination of direct and model-based analyses of experiments on the response of this network to naturalistic movies. We see signs of a thermodynamic limit, where the entropy per neuron approaches a smooth function of the energy per neuron as N increases. The form of this function corresponds to the distribution of activity being poised near an unusual kind of critical point. We suggest further tests of criticality, and give a brief discussion of its functional significance.

On the Conformable Fractional Quantum Mechanics

NASA Astrophysics Data System (ADS)

Mozaffari, F. S.; Hassanabadi, H.; Sobhani, H.; Chung, W. S.

2018-05-01

In this paper, a conformable fractional quantum mechanic has been introduced using three postulates. Then in such a formalism, Schr¨odinger equation, probability density, probability flux and continuity equation have been derived. As an application of considered formalism, a fractional-radial harmonic oscillator has been considered. After obtaining its wave function and energy spectrum, effects of the conformable fractional parameter on some quantities have been investigated and plotted for different excited states.

Maximum Entropy Methods as the Bridge Between Microscopic and Macroscopic Theory

NASA Astrophysics Data System (ADS)

Taylor, Jamie M.

2016-09-01

This paper is concerned with an investigation into a function of macroscopic variables known as the singular potential, building on previous work by Ball and Majumdar. The singular potential is a function of the admissible statistical averages of probability distributions on a state space, defined so that it corresponds to the maximum possible entropy given known observed statistical averages, although non-classical entropy-like objective functions will also be considered. First the set of admissible moments must be established, and under the conditions presented in this work the set is open, bounded and convex allowing a description in terms of supporting hyperplanes, which provides estimates on the development of singularities for related probability distributions. Under appropriate conditions it is shown that the singular potential is strictly convex, as differentiable as the microscopic entropy, and blows up uniformly as the macroscopic variable tends to the boundary of the set of admissible moments. Applications of the singular potential are then discussed, and particular consideration will be given to certain free-energy functionals typical in mean-field theory, demonstrating an equivalence between certain microscopic and macroscopic free-energy functionals. This allows statements about L^1-local minimisers of Onsager's free energy to be obtained which cannot be given by two-sided variations, and overcomes the need to ensure local minimisers are bounded away from zero and +∞ before taking L^∞ variations. The analysis also permits the definition of a dual order parameter for which Onsager's free energy allows an explicit representation. Also, the difficulties in approximating the singular potential by everywhere defined functions, in particular by polynomial functions, are addressed, with examples demonstrating the failure of the Taylor approximation to preserve relevant shape properties of the singular potential.

Sandpile-based model for capturing magnitude distributions and spatiotemporal clustering and separation in regional earthquakes

NASA Astrophysics Data System (ADS)

Batac, Rene C.; Paguirigan, Antonino A., Jr.; Tarun, Anjali B.; Longjas, Anthony G.

2017-04-01

We propose a cellular automata model for earthquake occurrences patterned after the sandpile model of self-organized criticality (SOC). By incorporating a single parameter describing the probability to target the most susceptible site, the model successfully reproduces the statistical signatures of seismicity. The energy distributions closely follow power-law probability density functions (PDFs) with a scaling exponent of around -1. 6, consistent with the expectations of the Gutenberg-Richter (GR) law, for a wide range of the targeted triggering probability values. Additionally, for targeted triggering probabilities within the range 0.004-0.007, we observe spatiotemporal distributions that show bimodal behavior, which is not observed previously for the original sandpile. For this critical range of values for the probability, model statistics show remarkable comparison with long-period empirical data from earthquakes from different seismogenic regions. The proposed model has key advantages, the foremost of which is the fact that it simultaneously captures the energy, space, and time statistics of earthquakes by just introducing a single parameter, while introducing minimal parameters in the simple rules of the sandpile. We believe that the critical targeting probability parameterizes the memory that is inherently present in earthquake-generating regions.

Adjoint Fokker-Planck equation and runaway electron dynamics

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

Liu, Chang; Brennan, Dylan P.; Bhattacharjee, Amitava

2016-01-15

The adjoint Fokker-Planck equation method is applied to study the runaway probability function and the expected slowing-down time for highly relativistic runaway electrons, including the loss of energy due to synchrotron radiation. In direct correspondence to Monte Carlo simulation methods, the runaway probability function has a smooth transition across the runaway separatrix, which can be attributed to effect of the pitch angle scattering term in the kinetic equation. However, for the same numerical accuracy, the adjoint method is more efficient than the Monte Carlo method. The expected slowing-down time gives a novel method to estimate the runaway current decay timemore » in experiments. A new result from this work is that the decay rate of high energy electrons is very slow when E is close to the critical electric field. This effect contributes further to a hysteresis previously found in the runaway electron population.« less

Topology Trivialization and Large Deviations for the Minimum in the Simplest Random Optimization

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.; Le Doussal, Pierre

2014-01-01

Finding the global minimum of a cost function given by the sum of a quadratic and a linear form in N real variables over (N-1)-dimensional sphere is one of the simplest, yet paradigmatic problems in Optimization Theory known as the "trust region subproblem" or "constraint least square problem". When both terms in the cost function are random this amounts to studying the ground state energy of the simplest spherical spin glass in a random magnetic field. We first identify and study two distinct large-N scaling regimes in which the linear term (magnetic field) leads to a gradual topology trivialization, i.e. reduction in the total number {N}_{tot} of critical (stationary) points in the cost function landscape. In the first regime {N}_{tot} remains of the order N and the cost function (energy) has generically two almost degenerate minima with the Tracy-Widom (TW) statistics. In the second regime the number of critical points is of the order of unity with a finite probability for a single minimum. In that case the mean total number of extrema (minima and maxima) of the cost function is given by the Laplace transform of the TW density, and the distribution of the global minimum energy is expected to take a universal scaling form generalizing the TW law. Though the full form of that distribution is not yet known to us, one of its far tails can be inferred from the large deviation theory for the global minimum. In the rest of the paper we show how to use the replica method to obtain the probability density of the minimum energy in the large-deviation approximation by finding both the rate function and the leading pre-exponential factor.

Measurement of Plutonium-240 Angular Momentum Dependent Fission Probabilities Using the Alpha-Alpha' Reaction

NASA Astrophysics Data System (ADS)

Koglin, Johnathon

Accurate nuclear reaction data from a few keV to tens of MeV and across the table of nuclides is essential to a number of applications of nuclear physics, including national security, nuclear forensics, nuclear astrophysics, and nuclear energy. Precise determination of (n, f) and neutron capture cross sections for reactions in high- ux environments are particularly important for a proper understanding of nuclear reactor performance and stellar nucleosynthesis. In these extreme environments reactions on short-lived and otherwise difficult-to-produce isotopes play a significant role in system evolution and provide insights into the types of nuclear processes taking place; a detailed understanding of these processes is necessary to properly determine cross sections far from stability. Indirect methods are often attempted to measure cross sections on isotopes that are difficult to separate in a laboratory setting. Using the surrogate approach, the same compound nucleus from the reaction of interest is created through a "surrogate" reaction on a different isotope and the resulting decay is measured. This result is combined with appropriate reaction theory for compound nucleus population, from which the desired cross sections can be inferred. This method has shown promise, but the theoretical framework often lacks necessary experimental data to constrain models. In this work, dual arrays of silicon telescope particle identification detectors and photovoltaic (solar) cell fission fragment detectors have been used to measure the fission probability of the 240Pu(alpha, alpha'f) reaction - a surrogate for the 239Pu(n, f) - and fission of 35.9(2)MeV at eleven scattering angles from 40° to 140° in 10° intervals and at nuclear excitation energies up to 16MeV. Within experimental uncertainty, the maximum fission probability was observed at the neutron separation energy for each alpha scattering angle. Fission probabilities were separated into five 500 keV bins from 5:5MeV to 8:0MeV and one bin from 4:5MeV to 5:5MeV. Across energy bins the fission probability increases approximately linearly with increasing alpha' scattering angle. At 90° the fission probability increases from 0:069(6) in the lowest energy bin to 0:59(2) in the highest. Likewise, within a single energy bin the fission probability increases with alpha' scattering angle. Within the 6:5MeV and 7:0MeV energy bin, the fission probability increased from 0:41(1) at 60° to 0:81(10) at 140°. Fission fragment angular distributions were also measured integrated over each energy bin. These distributions were fit to theoretical distributions based on combinations of transitional nuclear vibrational and rotational excitations at the saddle point. Contributions from specific K vibrational states were extracted and combined with fission probability measurements to determine the relative fission probability of each state as a function of nuclear excitation energy. Within a given excitation energy bin, it is found that contributions from K states greater than the minimum K = 0 state tend to increase with the increasing alpha' scattering angle. This is attributed to an increase in the transferred angular momentum associated with larger scattering angles. The 90° alpha' scattering angle produced the highest quality results. The relative contributions of K states do not show a discernible trend across the energy spectrum. The energy-binned results confirm existing measurements that place a K = 2 state in the first energy bin with the opening of K = 1 and K = 4 states at energies above 5:5MeV. This experiment represents the first of its kind in which fission probabilities and angular distributions are simultaneously measured at a large number of scattering angles. The acquired fission probability, angular distribution, and K state contribution provide a diverse dataset against which microscopic fission models can be constrained and further the understanding of the properties of the 240Pu fission.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Changes in the frequency distribution of energy deposited in short pathlengths as a function of energy degradation of the primary beam.

NASA Technical Reports Server (NTRS)

Baily, N. A.; Steigerwalt, J. E.; Hilbert, J. W.

1972-01-01

The frequency distributions of event size in the deposition of energy over small pathlengths have been measured after penetration of 44.3 MeV protons through various thicknesses of tissue-equivalent material. Results show that particle energy straggling of an initially monoenergetic proton beam after passage through an absorber causes the frequency distributions of energy deposited in short pathlengths of low atomic number materials to remain broad. In all cases investigated, the ratio of the most probable to the average energy losses has been significantly less than unity.

Nuclear risk analysis of the Ulysses mission

NASA Astrophysics Data System (ADS)

Bartram, Bart W.; Vaughan, Frank R.; Englehart, Richard W., Dr.

1991-01-01

The use of a radioisotope thermoelectric generator fueled with plutonium-238 dioxide on the Space Shuttle-launched Ulysses mission implies some level of risk due to potential accidents. This paper describes the method used to quantify risks in the Ulysses mission Final Safety Analysis Report prepared for the U.S. Department of Energy. The starting point for the analysis described herein is following input of source term probability distributions from the General Electric Company. A Monte Carlo technique is used to develop probability distributions of radiological consequences for a range of accident scenarios thoughout the mission. Factors affecting radiological consequences are identified, the probability distribution of the effect of each factor determined, and the functional relationship among all the factors established. The probability distributions of all the factor effects are then combined using a Monte Carlo technique. The results of the analysis are presented in terms of complementary cumulative distribution functions (CCDF) by mission sub-phase, phase, and the overall mission. The CCDFs show the total probability that consequences (calculated health effects) would be equal to or greater than a given value.

Effect of H2 binding on the nonadiabatic transition probability between singlet and triplet states of the [NiFe]-hydrogenase active site.

PubMed

Kaliakin, Danil S; Zaari, Ryan R; Varganov, Sergey A

2015-02-12

We investigate the effect of H2 binding on the spin-forbidden nonadiabatic transition probability between the lowest energy singlet and triplet electronic states of [NiFe]-hydrogenase active site model, using a velocity averaged Landau-Zener theory. Density functional and multireference perturbation theories were used to provide parameters for the Landau-Zener calculations. It was found that variation of the torsion angle between the terminal thiolate ligands around the Ni center induces an intersystem crossing between the lowest energy singlet and triplet electronic states in the bare active site and in the active site with bound H2. Potential energy curves between the singlet and triplet minima along the torsion angle and H2 binding energies to the two spin states were calculated. Upon H2 binding to the active site, there is a decrease in the torsion angle at the minimum energy crossing point between the singlet and triplet states. The probability of nonadiabatic transitions at temperatures between 270 and 370 K ranges from 35% to 32% for the active site with bound H2 and from 42% to 38% for the bare active site, thus indicating the importance of spin-forbidden nonadiabatic pathways for H2 binding on the [NiFe]-hydrogenase active site.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

A novel method for energy harvesting simulation based on scenario generation

NASA Astrophysics Data System (ADS)

Wang, Zhe; Li, Taoshen; Xiao, Nan; Ye, Jin; Wu, Min

2018-06-01

Energy harvesting network (EHN) is a new form of computer networks. It converts ambient energy into usable electric energy and supply the electrical energy as a primary or secondary power source to the communication devices. However, most of the EHN uses the analytical probability distribution function to describe the energy harvesting process, which cannot accurately identify the actual situation for the lack of authenticity. We propose an EHN simulation method based on scenario generation in this paper. Firstly, instead of setting a probability distribution in advance, it uses optimal scenario reduction technology to generate representative scenarios in single period based on the historical data of the harvested energy. Secondly, it uses homogeneous simulated annealing algorithm to generate optimal daily energy harvesting scenario sequences to get a more accurate simulation of the random characteristics of the energy harvesting network. Then taking the actual wind power data as an example, the accuracy and stability of the method are verified by comparing with the real data. Finally, we cite an instance to optimize the network throughput, which indicate the feasibility and effectiveness of the method we proposed from the optimal solution and data analysis in energy harvesting simulation.

Continuum ionization transition probabilities of atomic oxygen

NASA Technical Reports Server (NTRS)

Samson, J. A. R.; Petrosky, V. E.

1974-01-01

The technique of photoelectron spectroscopy was employed in the investigation. Atomic oxygen was produced in a microwave discharge operating at a power of 40 W and at a pressure of approximately 20 mtorr. The photoelectron spectrum of the oxygen with and without the discharge is shown. The atomic states can be clearly seen. In connection with the measurement of the probability for transitions into the various ionic states, the analyzer collection efficiency was determined as a function of electron energy.

Laser induced breakdown in gas mixtures. Experimental and statistical investigation on n-decane ignition: Pressure, mixture composition and equivalence ratio effects.

PubMed

Mokrani, Nabil; Gillard, Philippe

2018-03-26

This paper presents a physical and statistical approach to laser-induced breakdown in n-decane/N 2  + O 2 mixtures as a function of incident or absorbed energy. A parametric study, with pressure, fuel purity and equivalence ratio, was conducted to determine the incident and absorbed energies involved in producing breakdown, followed or not by ignition. The experiments were performed using a Q-switched Nd-YAG laser (1064 nm) inside a cylindrical 1-l combustion chamber in the range of 1-100 mJ of incident energy. A stochastic study of breakdown and ignition probabilities showed that the mixture composition had a significant effect on ignition with large variation of incident or absorbed energy required to obtain 50% of breakdown. It was observed that the combustion products absorb more energy coming from the laser. The effect of pressure on the ignition probabilities of lean and near stoichiometric mixtures was also investigated. It was found that a high ignition energy E50% is required for lean mixtures at high pressures (3 bar). The present study provides new data obtained on an original experimental setup and the results, close to laboratory-produced laser ignition phenomena, will enhance the understanding of initial conditions on the breakdown or ignition probabilities for different mixtures. Copyright © 2018 Elsevier B.V. All rights reserved.

The photodetachment cross-section and threshold energy of negative ions in carbon dioxide

NASA Technical Reports Server (NTRS)

Helmy, E. M.; Woo, S. B.

1974-01-01

Threshold energy and sunlight photodetachment measurements on negative carbon dioxide ions, using a 2.5 kw light pressure xenon lamp, show that: (1) Electron affinity of CO3(+) is larger than 2.7 e.V. and that an isomeric form of CO3(+) is likely an error; (2) The photodetachment cross section of CO3(-) will roughly be like a step function across the range of 4250 to 2500A, having its threshold energy at 4250A; (3) Sunlight photodetachment rate for CO3(-) is probably much smaller than elsewhere reported; and (4) The probability of having photodetached electrons re-attach to form negative ions is less than 1%. Mass identifying drift tube tests confirm that the slower ion is CO3(-), formed through the O(-) + 2CO2 yields CO3(-) + CO2 reaction.

Measurement of the fusion probability P{sub CN} for the reaction of {sup 50}Ti with {sup 208}Pb

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

Naik, R. S.; Loveland, W.; Sprunger, P. H.

2007-11-15

The capture cross sections and fission fragment angular distributions were measured for the reaction of {sup 50}Ti with {sup 208}Pb at center of mass projectile energies (E{sub c.m.}) of 183.7, 186.2, 190.2, 194.2, and 202.3 MeV (E*=14.2, 16.6, 20.6, 24.7, and 32.7 MeV). From fitting the backward angle fragment angular distributions, the cross sections for quasifission and fusion-fission and P{sub CN}, the probability that the colliding nuclei go from the contact configuration to inside the fission saddle point, were deduced. These quantities, along with the known values of the evaporation residue production cross sections for this reaction, were used tomore » deduce values of the survival probabilities, W{sub sur}, for this reaction as a function of excitation energy. The deduced values of P{sub CN} and W{sub sur} and their dependence on excitation energy differ from some current theoretical predictions of these quantities.« less

Density distribution function of a self-gravitating isothermal compressible turbulent fluid in the context of molecular clouds ensembles

NASA Astrophysics Data System (ADS)

Donkov, Sava; Stefanov, Ivan Z.

2018-03-01

We have set ourselves the task of obtaining the probability distribution function of the mass density of a self-gravitating isothermal compressible turbulent fluid from its physics. We have done this in the context of a new notion: the molecular clouds ensemble. We have applied a new approach that takes into account the fractal nature of the fluid. Using the medium equations, under the assumption of steady state, we show that the total energy per unit mass is an invariant with respect to the fractal scales. As a next step we obtain a non-linear integral equation for the dimensionless scale Q which is the third root of the integral of the probability distribution function. It is solved approximately up to the leading-order term in the series expansion. We obtain two solutions. They are power-law distributions with different slopes: the first one is -1.5 at low densities, corresponding to an equilibrium between all energies at a given scale, and the second one is -2 at high densities, corresponding to a free fall at small scales.

Interplanetary ions during an energetic storm particle event - The distribution function from solar wind thermal energies to 1.6 MeV

NASA Technical Reports Server (NTRS)

Gosling, J. T.; Asbridge, J. R.; Bame, S. J.; Feldman, W. C.; Zwickl, R. D.; Paschmann, G.; Sckopke, N.; Hynds, R. J.

1981-01-01

An ion velocity distribution function of the postshock phase of an energetic storm particle (ESP) event is obtained from data from the ISEE 2 and ISEE 3 experiments. The distribution function is roughly isotropic in the solar wind frame from solar wind thermal energies to 1.6 MeV. The ESP event studied (8/27/78) is superposed upon a more energetic particle event which was predominantly field-aligned and which was probably of solar origin. The observations suggest that the ESP population is accelerated directly out of the solar wind thermal population or its quiescent suprathermal tail by a stochastic process associated with shock wave disturbance. The acceleration mechanism is sufficiently efficient so that approximately 1% of the solar wind population is accelerated to suprathermal energies. These suprathermal particles have an energy density of approximately 290 eV cubic centimeters.

Unifying distribution functions: some lesser known distributions.

PubMed

Moya-Cessa, J R; Moya-Cessa, H; Berriel-Valdos, L R; Aguilar-Loreto, O; Barberis-Blostein, P

2008-08-01

We show that there is a way to unify distribution functions that describe simultaneously a classical signal in space and (spatial) frequency and position and momentum for a quantum system. Probably the most well known of them is the Wigner distribution function. We show how to unify functions of the Cohen class, Rihaczek's complex energy function, and Husimi and Glauber-Sudarshan distribution functions. We do this by showing how they may be obtained from ordered forms of creation and annihilation operators and by obtaining them in terms of expectation values in different eigenbases.

Theory after experiment on sensing mechanism of a newly developed sensor molecule: Converging or diverging?

NASA Astrophysics Data System (ADS)

Paul, Suvendu; Karar, Monaj; Das, Biswajit; Mallick, Arabinda; Majumdar, Tapas

2017-12-01

Fluoride ion sensing mechanism of 3,3‧-bis(indolyl)-4-chlorophenylmethane has been analyzed with density functional and time-dependent density functional theories. Extensive theoretical calculations on molecular geometry & energy, charge distribution, orbital energies & electronic distribution, minima on potential energy surface confirmed strong hydrogen bonded sensor-anion complex with incomplete proton transfer in S0. In S1, strong hydrogen bonding extended towards complete ESDPT. The distinct and single minima on the PES of the sensor-anion complex for both ground and first singlet excited states confirmed the concerted proton transfer mechanism. Present study well reproduced the experimental spectroscopic data and provided ESDPT as probable fluoride sensing mechanism.

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

NASA Astrophysics Data System (ADS)

Liu, Tianhui; Fu, Bina; Zhang, Dong H.

2013-11-01

The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites.

Updated greenhouse gas and criteria air pollutant emission factors and their probability distribution functions for electricity generating units

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

Cai, H.; Wang, M.; Elgowainy, A.

Greenhouse gas (CO{sub 2}, CH{sub 4} and N{sub 2}O, hereinafter GHG) and criteria air pollutant (CO, NO{sub x}, VOC, PM{sub 10}, PM{sub 2.5} and SO{sub x}, hereinafter CAP) emission factors for various types of power plants burning various fuels with different technologies are important upstream parameters for estimating life-cycle emissions associated with alternative vehicle/fuel systems in the transportation sector, especially electric vehicles. The emission factors are typically expressed in grams of GHG or CAP per kWh of electricity generated by a specific power generation technology. This document describes our approach for updating and expanding GHG and CAP emission factors inmore » the GREET (Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation) model developed at Argonne National Laboratory (see Wang 1999 and the GREET website at http://greet.es.anl.gov/main) for various power generation technologies. These GHG and CAP emissions are used to estimate the impact of electricity use by stationary and transportation applications on their fuel-cycle emissions. The electricity generation mixes and the fuel shares attributable to various combustion technologies at the national, regional and state levels are also updated in this document. The energy conversion efficiencies of electric generating units (EGUs) by fuel type and combustion technology are calculated on the basis of the lower heating values of each fuel, to be consistent with the basis used in GREET for transportation fuels. On the basis of the updated GHG and CAP emission factors and energy efficiencies of EGUs, the probability distribution functions (PDFs), which are functions that describe the relative likelihood for the emission factors and energy efficiencies as random variables to take on a given value by the integral of their own probability distributions, are updated using best-fit statistical curves to characterize the uncertainties associated with GHG and CAP emissions in life-cycle modeling with GREET.« less

Alignment effect of N2(A3Σu+) in the energy transfer reaction of aligned N2(A3Σu+) + NO(X2Π) → NO(A2Σ+) + N2(X1Σg+).

PubMed

Ohoyama, H; Maruyama, S

2012-06-28

Steric effect in the energy transfer reaction of N(2)(A(3)Σ(u)(+)) + NO(X(2)Π) → NO(A(2)Σ(+)) + N(2)(X(1)Σ(g)(+)) has been studied under crossed beam conditions at a collision energy of ~0.07 eV by using an aligned N(2)(A(3)Σ(u)(+)) beam prepared by a magnetic hexapole. The emission intensity of NO(A(2)Σ(+)) has been measured as a function of the magnetic orientation field direction (i.e., alignment of N(2)(A(3)Σ(u)(+))) in the collision frame. A significant alignment effect on the energy transfer probability is observed. The shape of the steric opacity function turns out to be most reactive at the oblique configuration of N(2)(A(3)Σ(u)(+)) with an orientation angle of γ(v(R)) ~ 45° with respect to the relative velocity vector (v(R)), which has a good correlation with the spatial distribution of the 2pπ(g)* molecular orbital of N(2)(A(3)Σ(u)(+)). We propose the electron exchange mechanism in which the energy transfer probability is dominantly controlled by the orbital overlap between N(2)(2pπ(g)*) and NO(6σ).

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

Fang, Zongtang; Both, Johan; Li, Shenggang

The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T)more » method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n ( M = Ti, Zr, Hf, n = 1 – 4 ) and (MO3)n ( M = Cr, Mo, W, n = 1 – 3) clusters have been benchmarked with 55 exchange-correlation DFT functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs, and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer.« less

Space Radiation Risk Assessment for Future Lunar Missions

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Ponomarev, Artem; Atwell, Bill; Cucinotta, Francis A.

2007-01-01

For lunar exploration mission design, radiation risk assessments require the understanding of future space radiation environments in support of resource management decisions, operational planning, and a go/no-go decision. The future GCR flux was estimated as a function of interplanetary deceleration potential, which was coupled with the estimated neutron monitor rate from the Climax monitor using a statistical model. A probability distribution function for solar particle event (SPE) occurrence was formed from proton fluence measurements of SPEs occurred during the past 5 solar cycles (19-23). Large proton SPEs identified from impulsive nitrate enhancements in polar ice for which the fluences are greater than 2 10(exp 9) protons/sq cm for energies greater than 30 MeV, were also combined to extend the probability calculation for high level of proton fluences. The probability with which any given proton fluence level of a SPE will be exceeded during a space mission of defined duration was then calculated. Analytic energy spectra of SPEs at different ranks of the integral fluences were constructed over broad energy ranges extending out to GeV, and representative exposure levels were analyzed at those fluences. For the development of an integrated strategy for radiation protection on lunar exploration missions, effective doses at various points inside a spacecraft were calculated with detailed geometry models representing proposed transfer vehicle and habitat concepts. Preliminary radiation risk assessments from SPE and GCR were compared for various configuration concepts of radiation shelter in exploratory-class spacecrafts.

On the use of the energy probability distribution zeros in the study of phase transitions

NASA Astrophysics Data System (ADS)

Mól, L. A. S.; Rodrigues, R. G. M.; Stancioli, R. A.; Rocha, J. C. S.; Costa, B. V.

2018-04-01

This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition function zeros and has been shown to be extremely efficient to precisely locate phase transition temperatures. It is based on an iterative method in such a way that the transition temperature can be approached at will. The iterative method will be detailed and some convergence issues that has been observed in its application to the 2D Ising model and to an artificial spin ice model will be shown, together with ways to circumvent them.

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

Stewart, Gordon M.; Robertson, Amy; Jonkman, Jason

A database of meteorological and ocean conditions is presented for use in offshore wind energy research and design. The original data are from 23 ocean sites around the USA and were obtained from the National Data Buoy Center run by the National Oceanic and Atmospheric Administration. The data are presented in a processed form that includes the variables of interest for offshore wind energy design: wind speed, significant wave height, wave peak-spectral period, wind direction and wave direction. For each site, a binning process is conducted to create conditional probability functions for each of these variables. The sites are thenmore » grouped according to geographic location and combined to create three representative sites, including a West Coast site, an East Coast site and a Gulf of Mexico site. Both the processed data and the probability distribution parameters for the individual and representative sites are being hosted on a publicly available domain by the National Renewable Energy Laboratory, with the intent of providing a standard basis of comparison for meteorological and ocean conditions for offshore wind energy research worldwide.« less

Probabilistic treatment of the uncertainty from the finite size of weighted Monte Carlo data

NASA Astrophysics Data System (ADS)

Glüsenkamp, Thorsten

2018-06-01

Parameter estimation in HEP experiments often involves Monte Carlo simulation to model the experimental response function. A typical application are forward-folding likelihood analyses with re-weighting, or time-consuming minimization schemes with a new simulation set for each parameter value. Problematically, the finite size of such Monte Carlo samples carries intrinsic uncertainty that can lead to a substantial bias in parameter estimation if it is neglected and the sample size is small. We introduce a probabilistic treatment of this problem by replacing the usual likelihood functions with novel generalized probability distributions that incorporate the finite statistics via suitable marginalization. These new PDFs are analytic, and can be used to replace the Poisson, multinomial, and sample-based unbinned likelihoods, which covers many use cases in high-energy physics. In the limit of infinite statistics, they reduce to the respective standard probability distributions. In the general case of arbitrary Monte Carlo weights, the expressions involve the fourth Lauricella function FD, for which we find a new finite-sum representation in a certain parameter setting. The result also represents an exact form for Carlson's Dirichlet average Rn with n > 0, and thereby an efficient way to calculate the probability generating function of the Dirichlet-multinomial distribution, the extended divided difference of a monomial, or arbitrary moments of univariate B-splines. We demonstrate the bias reduction of our approach with a typical toy Monte Carlo problem, estimating the normalization of a peak in a falling energy spectrum, and compare the results with previously published methods from the literature.

Optimized nested Markov chain Monte Carlo sampling: theory

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

Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D

2009-01-01

Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples ofmore » the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.« less

Vibrational energy transfer near a dissociative adsorption transition state: State-to-state study of HCl collisions at Au(111).

PubMed

Geweke, Jan; Shirhatti, Pranav R; Rahinov, Igor; Bartels, Christof; Wodtke, Alec M

2016-08-07

In this work we seek to examine the nature of collisional energy transfer between HCl and Au(111) for nonreactive scattering events that sample geometries near the transition state for dissociative adsorption by varying both the vibrational and translational energy of the incident HCl molecules in the range near the dissociation barrier. Specifically, we report absolute vibrational excitation probabilities for HCl(v = 0 → 1) and HCl(v = 1 → 2) scattering from clean Au(111) as a function of surface temperature and incidence translational energy. The HCl(v = 2 → 3) channel could not be observed-presumably due to the onset of dissociation. The excitation probabilities can be decomposed into adiabatic and nonadiabatic contributions. We find that both contributions strongly increase with incidence vibrational state by a factor of 24 and 9, respectively. This suggests that V-T as well as V-EHP coupling can be enhanced near the transition state for dissociative adsorption at a metal surface. We also show that previously reported HCl(v = 0 → 1) excitation probabilities [Q. Ran et al., Phys. Rev. Lett. 98, 237601 (2007)]-50 times smaller than those reported here-were influenced by erroneous assignment of spectroscopic lines used in the data analysis.

On the use of Bayesian Monte-Carlo in evaluation of nuclear data

NASA Astrophysics Data System (ADS)

De Saint Jean, Cyrille; Archier, Pascal; Privas, Edwin; Noguere, Gilles

2017-09-01

As model parameters, necessary ingredients of theoretical models, are not always predicted by theory, a formal mathematical framework associated to the evaluation work is needed to obtain the best set of parameters (resonance parameters, optical models, fission barrier, average width, multigroup cross sections) with Bayesian statistical inference by comparing theory to experiment. The formal rule related to this methodology is to estimate the posterior density probability function of a set of parameters by solving an equation of the following type: pdf(posterior) ˜ pdf(prior) × a likelihood function. A fitting procedure can be seen as an estimation of the posterior density probability of a set of parameters (referred as x→?) knowing a prior information on these parameters and a likelihood which gives the probability density function of observing a data set knowing x→?. To solve this problem, two major paths could be taken: add approximations and hypothesis and obtain an equation to be solved numerically (minimum of a cost function or Generalized least Square method, referred as GLS) or use Monte-Carlo sampling of all prior distributions and estimate the final posterior distribution. Monte Carlo methods are natural solution for Bayesian inference problems. They avoid approximations (existing in traditional adjustment procedure based on chi-square minimization) and propose alternative in the choice of probability density distribution for priors and likelihoods. This paper will propose the use of what we are calling Bayesian Monte Carlo (referred as BMC in the rest of the manuscript) in the whole energy range from thermal, resonance and continuum range for all nuclear reaction models at these energies. Algorithms will be presented based on Monte-Carlo sampling and Markov chain. The objectives of BMC are to propose a reference calculation for validating the GLS calculations and approximations, to test probability density distributions effects and to provide the framework of finding global minimum if several local minimums exist. Application to resolved resonance, unresolved resonance and continuum evaluation as well as multigroup cross section data assimilation will be presented.

Stochastic Laplacian growth

NASA Astrophysics Data System (ADS)

Alekseev, Oleg; Mineev-Weinstein, Mark

2016-12-01

A point source on a plane constantly emits particles which rapidly diffuse and then stick to a growing cluster. The growth probability of a cluster is presented as a sum over all possible scenarios leading to the same final shape. The classical point for the action, defined as a minus logarithm of the growth probability, describes the most probable scenario and reproduces the Laplacian growth equation, which embraces numerous fundamental free boundary dynamics in nonequilibrium physics. For nonclassical scenarios we introduce virtual point sources, in which presence the action becomes the Kullback-Leibler entropy. Strikingly, this entropy is shown to be the sum of electrostatic energies of layers grown per elementary time unit. Hence the growth probability of the presented nonequilibrium process obeys the Gibbs-Boltzmann statistics, which, as a rule, is not applied out from equilibrium. Each layer's probability is expressed as a product of simple factors in an auxiliary complex plane after a properly chosen conformal map. The action at this plane is a sum of Robin functions, which solve the Liouville equation. At the end we establish connections of our theory with the τ function of the integrable Toda hierarchy and with the Liouville theory for noncritical quantum strings.

Using hyperentanglement to enhance resolution, signal-to-noise ratio, and measurement time

NASA Astrophysics Data System (ADS)

Smith, James F.

2017-03-01

A hyperentanglement-based atmospheric imaging/detection system involving only a signal and an ancilla photon will be considered for optical and infrared frequencies. Only the signal photon will propagate in the atmosphere and its loss will be classical. The ancilla photon will remain within the sensor experiencing low loss. Closed form expressions for the wave function, normalization, density operator, reduced density operator, symmetrized logarithmic derivative, quantum Fisher information, quantum Cramer-Rao lower bound, coincidence probabilities, probability of detection, probability of false alarm, probability of error after M measurements, signal-to-noise ratio, quantum Chernoff bound, time-on-target expressions related to probability of error, and resolution will be provided. The effect of noise in every mode will be included as well as loss. The system will provide the basic design for an imaging/detection system functioning at optical or infrared frequencies that offers better than classical angular and range resolution. Optimization for enhanced resolution will be included. The signal-to-noise ratio will be increased by a factor equal to the number of modes employed during the hyperentanglement process. Likewise, the measurement time can be reduced by the same factor. The hyperentanglement generator will typically make use of entanglement in polarization, energy-time, orbital angular momentum and so on. Mathematical results will be provided describing the system's performance as a function of loss mechanisms and noise.

Study of positron annihilation with core electrons at the clean and oxygen covered Ag(001) surface

NASA Astrophysics Data System (ADS)

Joglekar, P.; Shastry, K.; Olenga, A.; Fazleev, N. G.; Weiss, A. H.

2013-03-01

In this paper we present measurements of the energy spectrum of electrons emitted as a result of Positron Annihilation Induce Auger Electron Emission from a clean and oxygen covered Ag (100) surface using a series of incident beam energies ranging from 20 eV down to 2 eV. A peak was observed at ~ 40 eV corresponding to the N23VV Auger transition in agreement with previous PAES studies. Experimental results were investigated theoretically by calculations of positron states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the clean and oxygen covered Ag(100) surface. An ab-initio investigation of stability and associated electronic properties of different adsorption phases of oxygen on Ag(100) has been performed on the basis of density functional theory and using DMOl3 code. The computed positron binding energy, positron surface state wave function, and positron annihilation probabilities of surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, elemental content, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data. This work was supported in part by the National Science Foundation Grant # DMR-0907679.

Energy Approach-Based Simulation of Structural Materials High-Cycle Fatigue

NASA Astrophysics Data System (ADS)

Balayev, A. F.; Korolev, A. V.; Kochetkov, A. V.; Sklyarova, A. I.; Zakharov, O. V.

2016-02-01

The paper describes the mechanism of micro-cracks development in solid structural materials based on the theory of brittle fracture. A probability function of material cracks energy distribution is obtained using a probabilistic approach. The paper states energy conditions for cracks growth at material high-cycle loading. A formula allowing to calculate the amount of energy absorbed during the cracks growth is given. The paper proposes a high- cycle fatigue evaluation criterion allowing to determine the maximum permissible number of solid body loading cycles, at which micro-cracks start growing rapidly up to destruction.

Spreadsheet-Based Program for Simulating Atomic Emission Spectra

ERIC Educational Resources Information Center

Flannigan, David J.

2014-01-01

A simple Excel spreadsheet-based program for simulating atomic emission spectra from the properties of neutral atoms (e.g., energies and statistical weights of the electronic states, electronic partition functions, transition probabilities, etc.) is described. The contents of the spreadsheet (i.e., input parameters, formulas for calculating…

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

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

Liu, Tianhui; Fu, Bina; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn

The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the titlemore » molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites.« less

Beamlets from stochastic acceleration

NASA Astrophysics Data System (ADS)

Perri, Silvia; Carbone, Vincenzo

2008-09-01

We investigate the dynamics of a realization of the stochastic Fermi acceleration mechanism. The model consists of test particles moving between two oscillating magnetic clouds and differs from the usual Fermi-Ulam model in two ways. (i) Particles can penetrate inside clouds before being reflected. (ii) Particles can radiate a fraction of their energy during the process. Since the Fermi mechanism is at work, particles are stochastically accelerated, even in the presence of the radiated energy. Furthermore, due to a kind of resonance between particles and oscillating clouds, the probability density function of particles is strongly modified, thus generating beams of accelerated particles rather than a translation of the whole distribution function to higher energy. This simple mechanism could account for the presence of beamlets in some space plasma physics situations.

Femtosecond laser surgery of two-cell mouse embryos: effect on viability, development, and tetraploidization

NASA Astrophysics Data System (ADS)

Osychenko, Alina A.; Zalessky, Alexandr D.; Kostrov, Andrey N.; Ryabova, Anastasia V.; Krivokharchenko, Alexander S.; Nadtochenko, Viktor A.

2017-12-01

The effect of the laser pulse energy and total expose of the energy incident on the embryo blastomere fusion probability was investigated. The probability of the four different events after laser pulse was determined: the fusion of two blastomeres with the following formation of tetraploid embryo, the destruction of the first blastomere occurs, the second blastomere conservation remains intact, the destruction and the death of both cells; two blastomeres were not fused, and no morphological changes occurred. We report on viability and quality of the embryo after laser surgery as a function of the laser energy incident. To characterize embryo quality, the probability of the blastocyst stage achievement was estimated and the blastocyst cells number was calculated. Blastocoel formation is the only event of morphogenesis in the preimplantation development of mammals, so we assumed it as an indicator of the time of embryonic "clocks" and observed it among fused and control embryos. The blastocoel formation time is the same for fused and control embryos. It indicates that embryo clocks were not affected due to blastomere fusion. Thus, the analysis of the fluorescence microscopic images of nuclei in the fused embryo revealed that nuclei fusion does not occur after blastomere fusion.

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

NASA Astrophysics Data System (ADS)

Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

2018-04-01

We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

Simulations of Spray Reacting Flows in a Single Element LDI Injector With and Without Invoking an Eulerian Scalar PDF Method

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Liu, Nan-Suey

2012-01-01

This paper presents the numerical simulations of the Jet-A spray reacting flow in a single element lean direct injection (LDI) injector by using the National Combustion Code (NCC) with and without invoking the Eulerian scalar probability density function (PDF) method. The flow field is calculated by using the Reynolds averaged Navier-Stokes equations (RANS and URANS) with nonlinear turbulence models, and when the scalar PDF method is invoked, the energy and compositions or species mass fractions are calculated by solving the equation of an ensemble averaged density-weighted fine-grained probability density function that is referred to here as the averaged probability density function (APDF). A nonlinear model for closing the convection term of the scalar APDF equation is used in the presented simulations and will be briefly described. Detailed comparisons between the results and available experimental data are carried out. Some positive findings of invoking the Eulerian scalar PDF method in both improving the simulation quality and reducing the computing cost are observed.

The structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Derivation and application of the reciprocity relations for radiative transfer with internal illumination

NASA Technical Reports Server (NTRS)

Cogley, A. C.

1975-01-01

A Green's function formulation is used to derive basic reciprocity relations for planar radiative transfer in a general medium with internal illumination. Reciprocity (or functional symmetry) allows an explicit and generalized development of the equivalence between source and probability functions. Assuming similar symmetry in three-dimensional space, a general relationship is derived between planar-source intensity and point-source total directional energy. These quantities are expressed in terms of standard (universal) functions associated with the planar medium, while all results are derived from the differential equation of radiative transfer.

Effect of remote inductively coupled plasma (ICP) on the electron energy probability function of an in-tandem main ICP

NASA Astrophysics Data System (ADS)

Lee, Jaewon; Kim, Kyung-Hyun; Chung, Chin-Wook

2017-02-01

The remote plasma has been generally used as the auxiliary plasma source for indirect plasma processes such as cleaning or ashing. When tandem plasma sources that contain main and remote plasma sources are discharged, the main plasma is affected by the remote plasma and vice versa. Charged particles can move between two chambers due to the potential difference between the two plasmas. For this reason, the electron energy possibility function of the main plasma can be controlled by adjusting the remote plasma state. In our study, low energy electrons in the main plasma are effectively heated with varying remote plasma powers, and high energy electrons which overcome potential differences between two plasmas—are exchanged with no remarkable change in the plasma density and the effective electron temperature.

Annular wave packets at Dirac points in graphene and their probability-density oscillation.

PubMed

Luo, Ji; Valencia, Daniel; Lu, Junqiang

2011-12-14

Wave packets in graphene whose central wave vector is at Dirac points are investigated by numerical calculations. Starting from an initial Gaussian function, these wave packets form into annular peaks that propagate to all directions like ripple-rings on water surface. At the beginning, electronic probability alternates between the central peak and the ripple-rings and transient oscillation occurs at the center. As time increases, the ripple-rings propagate at the fixed Fermi speed, and their widths remain unchanged. The axial symmetry of the energy dispersion leads to the circular symmetry of the wave packets. The fixed speed and widths, however, are attributed to the linearity of the energy dispersion. Interference between states that, respectively, belong to two branches of the energy dispersion leads to multiple ripple-rings and the probability-density oscillation. In a magnetic field, annular wave packets become confined and no longer propagate to infinity. If the initial Gaussian width differs greatly from the magnetic length, expanding and shrinking ripple-rings form and disappear alternatively in a limited spread, and the wave packet resumes the Gaussian form frequently. The probability thus oscillates persistently between the central peak and the ripple-rings. If the initial Gaussian width is close to the magnetic length, the wave packet retains the Gaussian form and its height and width oscillate with a period determined by the first Landau energy. The wave-packet evolution is determined jointly by the initial state and the magnetic field, through the electronic structure of graphene in a magnetic field. © 2011 American Institute of Physics

Methods for evaluating and ranking transportation energy conservation programs

NASA Astrophysics Data System (ADS)

Santone, L. C.

1981-04-01

The energy conservation programs are assessed in terms of petroleum savings, incremental costs to consumers probability of technical and market success, and external impacts due to environmental, economic, and social factors. Three ranking functions and a policy matrix are used to evaluate the programs. The net present value measure which computes the present worth of petroleum savings less the present worth of costs is modified by dividing by the present value of DOE funding to obtain a net present value per program dollar. The comprehensive ranking function takes external impacts into account. Procedures are described for making computations of the ranking functions and the attributes that require computation. Computations are made for the electric vehicle, Stirling engine, gas turbine, and MPG mileage guide program.

Photon-enhanced thermionic emission from p-GaAs with nonequilibrium Cs overlayers

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

Zhuravlev, A. G.; Romanov, A. S.; Alperovich, V. L., E-mail: alper@isp.nsc.ru

2014-12-22

Photon-enhanced thermionic emission (PETE), which is promising for increasing the efficiency of solar energy conversion, is studied during cesium deposition on the As- and Ga-rich p-GaAs(001) surfaces and subsequent relaxation in the nonequilibrium Cs overlayer by means of photoemission quantum yield spectroscopy adapted for systems with time-variable parameters. Along with direct photoemission of “hot” electrons excited by light above the vacuum level, the spectra contain PETE contribution of “thermalized” electrons, which are excited below the vacuum level and emit in vacuum due to thermalization up in energy by phonon absorption. Comparing the measured and calculated spectra, the effective electron affinitymore » and escape probabilities of hot and thermalized electrons are obtained as functions of submonolayer Cs coverage. The minima in the affinity and pronounced peaks in the escape probabilities are observed for Cs deposition on both the As- and Ga-rich surfaces. Possible reasons for the low mean values of the electron escape probabilities and for the observed enhancement of the probabilities at certain Cs coverages are discussed, along with the implications for the PETE device realization.« less

An Automated Energy Detection Algorithm Based on Morphological Filter Processing with a Semi-Disk Structure

DTIC Science & Technology

2018-01-01

statistical moments of order 2, 3, and 4. The probability density function (PDF) of the vibrational time series of a good bearing has a Gaussian...ARL-TR-8271 ● JAN 2018 US Army Research Laboratory An Automated Energy Detection Algorithm Based on Morphological Filter...when it is no longer needed. Do not return it to the originator. ARL-TR-8271 ● JAN 2018 US Army Research Laboratory An Automated

Effects of Noise on Hearing International Symposium (5th) Held in Gothenburg, Sweden on May 12-14, 1994

DTIC Science & Technology

1994-05-14

in the stria vascularis. (Supported by the Research Service of the Veterans Administration and NIDCD grant DC00139.) MELANIN IN THE NORMAL AND NOISE...DAMAGED COCHLZA Marie-Louise Barrenas, Dept of Audiology, Sahlgrenska University Hospital, G6teborg, Sweden Melanin is an interesting molecule which...probably has a dual function. At moderate energy stimulation levels such as ultraviolet radiation or sound energy melanin could have a protective

On the definition of absorbed dose

NASA Astrophysics Data System (ADS)

Grusell, Erik

2015-02-01

Purpose: The quantity absorbed dose is used extensively in all areas concerning the interaction of ionizing radiation with biological organisms, as well as with matter in general. The most recent and authoritative definition of absorbed dose is given by the International Commission on Radiation Units and Measurements (ICRU) in ICRU Report 85. However, that definition is incomplete. The purpose of the present work is to give a rigorous definition of absorbed dose. Methods: Absorbed dose is defined in terms of the random variable specific energy imparted. A random variable is a mathematical function, and it cannot be defined without specifying its domain of definition which is a probability space. This is not done in report 85 by the ICRU, mentioned above. Results: In the present work a definition of a suitable probability space is given, so that a rigorous definition of absorbed dose is possible. This necessarily includes the specification of the experiment which the probability space describes. In this case this is an irradiation, which is specified by the initial particles released and by the material objects which can interact with the radiation. Some consequences are discussed. Specific energy imparted is defined for a volume, and the definition of absorbed dose as a point function involves the specific energy imparted for a small mass contained in a volume surrounding the point. A possible more precise definition of this volume is suggested and discussed. Conclusions: The importance of absorbed dose motivates a proper definition, and one is given in the present work. No rigorous definition has been presented before.

Exploring the importance of quantum effects in nucleation: The archetypical Nen case

NASA Astrophysics Data System (ADS)

Unn-Toc, Wesley; Halberstadt, Nadine; Meier, Christoph; Mella, Massimo

2012-07-01

The effect of quantum mechanics (QM) on the details of the nucleation process is explored employing Ne clusters as test cases due to their semi-quantal nature. In particular, we investigate the impact of quantum mechanics on both condensation and dissociation rates in the framework of the microcanonical ensemble. Using both classical trajectories and two semi-quantal approaches (zero point averaged dynamics, ZPAD, and Gaussian-based time dependent Hartree, G-TDH) to model cluster and collision dynamics, we simulate the dissociation and monomer capture for Ne8 as a function of the cluster internal energy, impact parameter and collision speed. The results for the capture probability Ps(b) as a function of the impact parameter suggest that classical trajectories always underestimate capture probabilities with respect to ZPAD, albeit at most by 15%-20% in the cases we studied. They also do so in some important situations when using G-TDH. More interestingly, dissociation rates kdiss are grossly overestimated by classical mechanics, at least by one order of magnitude. We interpret both behaviours as mainly due to the reduced amount of kinetic energy available to a quantum cluster for a chosen total internal energy. We also find that the decrease in monomer dissociation energy due to zero point energy effects plays a key role in defining dissociation rates. In fact, semi-quantal and classical results for kdiss seem to follow a common "corresponding states" behaviour when the proper definition of internal and dissociation energies are used in a transition state model estimation of the evaporation rate constants.

Heat current through an artificial Kondo impurity beyond linear response

NASA Astrophysics Data System (ADS)

Sierra, Miguel A.; Sánchez, David

2018-03-01

We investigate the heat current of a strongly interacting quantum dot in the presence of a voltage bias in the Kondo regime. Using the slave-boson mean-field theory, we discuss the behavior of the energy flow and the Joule heating. We find that both contributions to the heat current display interesting symmetry properties under reversal of the applied dc bias. We show that the symmetries arise from the behavior of the dot transmission function. Importantly, the transmission probability is a function of both energy and voltage. This allows us to analyze the heat current in the nonlinear regime of transport. We observe that nonlinearities appear already for voltages smaller than the Kondo temperature. Finally, we suggest to use the contact and electric symmetry coefficients as a way to measure pure energy currents.

Zirconium and Yttrium (p, d) Surrogate Nuclear Reactions: Measurement and determination of gamma-ray probabilities: Experimental Physics Report

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

Burke, J. T.; Hughes, R. O.; Escher, J. E.

This technical report documents the surrogate reaction method and experimental results used to determine the desired neutron induced cross sections of 87Y(n,g) and the known 90Zr(n,g) cross section. This experiment was performed at the STARLiTeR apparatus located at Texas A&M Cyclotron Institute using the K150 Cyclotron which produced a 28.56 MeV proton beam. The proton beam impinged on Y and Zr targets to produce the nuclear reactions 89Y(p,d) 88Y and 92Zr(p,d) 91Zr. Both particle singles data and particle-gamma ray coincident data were measured during the experiment. This data was used to determine the γ-ray probability as a function of energymore » for these reactions. The results for the γ-ray probabilities as a function of energy for both these nuclei are documented here. For completeness, extensive tabulated and graphical results are provided in the appendices.« less

Performance of correlation receivers in the presence of impulse noise.

NASA Technical Reports Server (NTRS)

Moore, J. D.; Houts, R. C.

1972-01-01

An impulse noise model, which assumes that each noise burst contains a randomly weighted version of a basic waveform, is used to derive the performance equations for a correlation receiver. The expected number of bit errors per noise burst is expressed as a function of the average signal energy, signal-set correlation coefficient, bit time, noise-weighting-factor variance and probability density function, and a time range function which depends on the crosscorrelation of the signal-set basis functions and the noise waveform. Unlike the performance results for additive white Gaussian noise, it is shown that the error performance for impulse noise is affected by the choice of signal-set basis function, and that Orthogonal signaling is not equivalent to On-Off signaling with the same average energy. Furthermore, it is demonstrated that the correlation-receiver error performance can be improved by inserting a properly specified nonlinear device prior to the receiver input.

Multiple electron processes of He and Ne by proton impact

NASA Astrophysics Data System (ADS)

Terekhin, Pavel Nikolaevich; Montenegro, Pablo; Quinto, Michele; Monti, Juan; Fojon, Omar; Rivarola, Roberto

2016-05-01

A detailed investigation of multiple electron processes (single and multiple ionization, single capture, transfer-ionization) of He and Ne is presented for proton impact at intermediate and high collision energies. Exclusive absolute cross sections for these processes have been obtained by calculation of transition probabilities in the independent electron and independent event models as a function of impact parameter in the framework of the continuum distorted wave-eikonal initial state theory. A binomial analysis is employed to calculate exclusive probabilities. The comparison with available theoretical and experimental results shows that exclusive probabilities are needed for a reliable description of the experimental data. The developed approach can be used for obtaining the input database for modeling multiple electron processes of charged particles passing through the matter.

Toward a comprehensive theory for the sweeping of trapped radiation by inert orbiting matter

NASA Technical Reports Server (NTRS)

Fillius, Walker

1988-01-01

There is a need to calculate loss rates when trapped Van Allen radiation encounters inert orbiting material such as planetary rings and satellites. An analytic expression for the probability of a hit in a bounce encounter is available for all cases where the absorber is spherical and the particles are gyrotropically distributed on a cylindrical flux tube. The hit probability is a function of the particle's pitch angle, the size of the absorber, and the distance between the flux tube and the absorber when distances are scaled to the gyroradius of a particle moving perpendicular to the magnetic field. Using this expression, hit probabilities in drift encounters were computed for all regimes of particle energies and absorber sizes.

Reconstruction of Energy Surfaces from Friction Force Microscopy Measurements with the Jarzynski Equality

NASA Astrophysics Data System (ADS)

Berkovich, Ronen; Klafter, Joseph; Urbakh, Michael

Free energy is one of the most fundamental thermodynamic functions, determining relative phase stability and serving as a generating function for other thermodynamic quantities. The calculation of free energies is a challenging enterprise. In equilibrium statistical mechanics, the free energy is related to the canonical partition function. The partition function itself involves integrations over all degrees of freedom in the system and, in most cases, cannot be easily calculated directly. In 1997, Jarzynski proved a remarkable equality that allows computing the equilibrium free-energy difference between two states from the probability distribution of the nonequilibrium work done on the system to switch between the two states. The Jarzynski equality provides a powerful free-energy difference estimator from a set of irreversible experiments. This method is closely related to free-energy perturbation approach, which is also a computational technique for estimating free-energy differences. The ability to map potential profiles and topologies is of major significance to areas as diverse as biological recognition and nanoscale friction. This capability has been demonstrated for frictional studies where a force between the tip of the scanning force microscope and the surface is probed. The surface free-energy corrugation produces a detectable friction forces. Thus, friction force microscopy (FFM) should be able to discriminate between energetically different areas on the probed surface. Here, we apply the Jarzynski equality for the analysis of FFM measurements and thus obtain a variation of the free energy along a surface.

Statistical Measurement of the Gamma-Ray Source-count Distribution as a Function of Energy

NASA Astrophysics Data System (ADS)

Zechlin, Hannes-S.; Cuoco, Alessandro; Donato, Fiorenza; Fornengo, Nicolao; Regis, Marco

2016-08-01

Statistical properties of photon count maps have recently been proven as a new tool to study the composition of the gamma-ray sky with high precision. We employ the 1-point probability distribution function of six years of Fermi-LAT data to measure the source-count distribution dN/dS and the diffuse components of the high-latitude gamma-ray sky as a function of energy. To that aim, we analyze the gamma-ray emission in five adjacent energy bands between 1 and 171 GeV. It is demonstrated that the source-count distribution as a function of flux is compatible with a broken power law up to energies of ˜50 GeV. The index below the break is between 1.95 and 2.0. For higher energies, a simple power-law fits the data, with an index of {2.2}-0.3+0.7 in the energy band between 50 and 171 GeV. Upper limits on further possible breaks as well as the angular power of unresolved sources are derived. We find that point-source populations probed by this method can explain {83}-13+7% ({81}-19+52%) of the extragalactic gamma-ray background between 1.04 and 1.99 GeV (50 and 171 GeV). The method has excellent capabilities for constraining the gamma-ray luminosity function and the spectra of unresolved blazars.

Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

NASA Astrophysics Data System (ADS)

Swinburne, Thomas D.; Marinica, Mihai-Cosmin

2018-03-01

The calculation of free energy differences for thermally activated mechanisms in the solid state are routinely hindered by the inability to define a set of collective variable functions that accurately describe the mechanism under study. Even when possible, the requirement of descriptors for each mechanism under study prevents implementation of free energy calculations in the growing range of automated material simulation schemes. We provide a solution, deriving a path-based, exact expression for free energy differences in the solid state which does not require a converged reaction pathway, collective variable functions, Gram matrix evaluations, or probability flux-based estimators. The generality and efficiency of our method is demonstrated on a complex transformation of C 15 interstitial defects in iron and double kink nucleation on a screw dislocation in tungsten, the latter system consisting of more than 120 000 atoms. Both cases exhibit significant anharmonicity under experimentally relevant temperatures.

Wave turbulence in shallow water models.

PubMed

Clark di Leoni, P; Cobelli, P J; Mininni, P D

2014-06-01

We study wave turbulence in shallow water flows in numerical simulations using two different approximations: the shallow water model and the Boussinesq model with weak dispersion. The equations for both models were solved using periodic grids with up to 2048{2} points. In all simulations, the Froude number varies between 0.015 and 0.05, while the Reynolds number and level of dispersion are varied in a broader range to span different regimes. In all cases, most of the energy in the system remains in the waves, even after integrating the system for very long times. For shallow flows, nonlinear waves are nondispersive and the spectrum of potential energy is compatible with ∼k{-2} scaling. For deeper (Boussinesq) flows, the nonlinear dispersion relation as directly measured from the wave and frequency spectrum (calculated independently) shows signatures of dispersion, and the spectrum of potential energy is compatible with predictions of weak turbulence theory, ∼k{-4/3}. In this latter case, the nonlinear dispersion relation differs from the linear one and has two branches, which we explain with a simple qualitative argument. Finally, we study probability density functions of the surface height and find that in all cases the distributions are asymmetric. The probability density function can be approximated by a skewed normal distribution as well as by a Tayfun distribution.

Photofission of 197Au and 209Bi at intermediate energies

NASA Astrophysics Data System (ADS)

Haba, H.; Sakamoto, K.; Igarashi, M.; Kasaoka, M.; Washiyama, K.; Matsumura, H.; Oura, Y.; Shibata, S.; Furukawa, M.; Fujiwara, I.

2003-01-01

Recoil properties and yields of radionuclides formed in the photofission of 197Au and 209Bi by bremsstrahlung of end-point energies ( E 0) from 300 to 1100 MeV have been investigated using the thick-target thick-catcher method. The kinetic energies T of the residual nuclei were deduced based on the two-step vector model and discussed by comparing with the reported results on protoninduced reactions as well as those on photospallation. The charge distribution was reproduced by a Gaussian function with the most probable charge Zp expressed by a linera function of the product mass number A and with the A-independent width FWHM CD. Based on the charge distribution parameters, the symmetric mass yield distribution with the most probable mass A p of 92 m.u. and the width FWHM MD of 39 m.u. was obtained for 197Au at E 0≥600 MeV. The A p value for 209Bi was larger by 4 m.u. than that for 197Au and the FWHM MD was smaller by 6 m.u. A comparison with the calculations using the Photon-induced Intranuclear Cascade Analysis 3 code combined with the Generalized Evaporation Model code (PICA3/GEM) was also performed.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Octupole correlations in the 144Ba nucleus described with symmetry-conserving configuration-mixing calculations

NASA Astrophysics Data System (ADS)

Bernard, Rémi N.; Robledo, Luis M.; Rodríguez, Tomás R.

2016-06-01

We study the interplay of quadrupole and octupole degrees of freedom in the structure of the isotope 144Ba. A symmetry-conserving configuration-mixing method (SCCM) based on a Gogny energy density functional (EDF) has been used. The method includes particle number, parity, and angular momentum restoration as well as axial quadrupole and octupole shape mixing within the generator coordinate method. Predictions both for excitation energies and electromagnetic transition probabilities are in good agreement with the most recent experimental data.

Dust coagulation in ISM

NASA Technical Reports Server (NTRS)

Chokshi, Arati; Tielens, Alexander G. G. M.; Hollenbach, David

1989-01-01

Coagulation is an important mechanism in the growth of interstellar and interplanetary dust particles. The microphysics of the coagulation process was theoretically analyzed as a function of the physical properties of the coagulating grains, i.e., their size, relative velocities, temperature, elastic properties, and the van der Waal interaction. Numerical calculations of collisions between linear chains provide the wave energy in individual particles and the spectrum of the mechanical vibrations set up in colliding particles. Sticking probabilities are then calculated using simple estimates for elastic deformation energies and for the attenuation of the wave energy due to absorption and scattering processes.

Forecasting seeing and parameters of long-exposure images by means of ARIMA

NASA Astrophysics Data System (ADS)

Kornilov, Matwey V.

2016-02-01

Atmospheric turbulence is the one of the major limiting factors for ground-based astronomical observations. In this paper, the problem of short-term forecasting seeing is discussed. The real data that were obtained by atmospheric optical turbulence (OT) measurements above Mount Shatdzhatmaz in 2007-2013 have been analysed. Linear auto-regressive integrated moving average (ARIMA) models are used for the forecasting. A new procedure for forecasting the image characteristics of direct astronomical observations (central image intensity, full width at half maximum, radius encircling 80 % of the energy) has been proposed. Probability density functions of the forecast of these quantities are 1.5-2 times thinner than the respective unconditional probability density functions. Overall, this study found that the described technique could adequately describe temporal stochastic variations of the OT power.

Probabilistic distribution and stochastic P-bifurcation of a hybrid energy harvester under colored noise

NASA Astrophysics Data System (ADS)

Mokem Fokou, I. S.; Nono Dueyou Buckjohn, C.; Siewe Siewe, M.; Tchawoua, C.

2018-03-01

In this manuscript, a hybrid energy harvesting system combining piezoelectric and electromagnetic transduction and subjected to colored noise is investigated. By using the stochastic averaging method, the stationary probability density functions of amplitudes are obtained and reveal interesting dynamics related to the long term behavior of the device. From stationary probability densities, we discuss the stochastic bifurcation through the qualitative change which shows that noise intensity, correlation time and other system parameters can be treated as bifurcation parameters. Numerical simulations are made for a comparison with analytical findings. The Mean first passage time (MFPT) is numerical provided in the purpose to investigate the system stability. By computing the Mean residence time (TMR), we explore the stochastic resonance phenomenon; we show how it is related to the correlation time of colored noise and high output power.

The Theory of Quantized Fields. III

DOE R&D Accomplishments Database

Schwinger, J.

1953-05-01

In this paper we discuss the electromagnetic field, as perturbed by a prescribed current. All quantities of physical interest in various situations, eigenvalues, eigenfunctions, and transformation probabilities, are derived from a general transformation function which is expressed in a non-Hermitian representation. The problems treated are: the determination of the energy-momentum eigenvalues and eigenfunctions for the isolated electromagnetic field, and the energy eigenvalues and eigenfunctions for the field perturbed by a time-independent current that departs from zero only within a finite time interval, and for a time-dependent current that assumes non-vanishing time-independent values initially and finally. The results are applied in a discussion of the intra-red catastrophe and of the adiabatic theorem. It is shown how the latter can be exploited to give a uniform formulation for all problems requiring the evaluation of transition probabilities or eigenvalue displacements.

DECHADE: DEtecting slight Changes with HArd DEcisions in Wireless Sensor Networks

NASA Astrophysics Data System (ADS)

Ciuonzo, D.; Salvo Rossi, P.

2018-07-01

This paper focuses on the problem of change detection through a Wireless Sensor Network (WSN) whose nodes report only binary decisions (on the presence/absence of a certain event to be monitored), due to bandwidth/energy constraints. The resulting problem can be modelled as testing the equality of samples drawn from independent Bernoulli probability mass functions, when the bit probabilities under both hypotheses are not known. Both One-Sided (OS) and Two-Sided (TS) tests are considered, with reference to: (i) identical bit probability (a homogeneous scenario), (ii) different per-sensor bit probabilities (a non-homogeneous scenario) and (iii) regions with identical bit probability (a block-homogeneous scenario) for the observed samples. The goal is to provide a systematic framework collecting a plethora of viable detectors (designed via theoretically founded criteria) which can be used for each instance of the problem. Finally, verification of the derived detectors in two relevant WSN-related problems is provided to show the appeal of the proposed framework.

Femtosecond laser surgery of two-cell mouse embryos: effect on viability, development, and tetraploidization.

PubMed

Osychenko, Alina A; Zalessky, Alexandr D; Kostrov, Andrey N; Ryabova, Anastasia V; Krivokharchenko, Alexander S; Nadtochenko, Viktor A

2017-12-01

The effect of the laser pulse energy and total expose of the energy incident on the embryo blastomere fusion probability was investigated. The probability of the four different events after laser pulse was determined: the fusion of two blastomeres with the following formation of tetraploid embryo, the destruction of the first blastomere occurs, the second blastomere conservation remains intact, the destruction and the death of both cells; two blastomeres were not fused, and no morphological changes occurred. We report on viability and quality of the embryo after laser surgery as a function of the laser energy incident. To characterize embryo quality, the probability of the blastocyst stage achievement was estimated and the blastocyst cells number was calculated. Blastocoel formation is the only event of morphogenesis in the preimplantation development of mammals, so we assumed it as an indicator of the time of embryonic "clocks" and observed it among fused and control embryos. The blastocoel formation time is the same for fused and control embryos. It indicates that embryo clocks were not affected due to blastomere fusion. Thus, the analysis of the fluorescence microscopic images of nuclei in the fused embryo revealed that nuclei fusion does not occur after blastomere fusion. (2017) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

Use of the Digamma Function in Statistical Astrophysics Distributions

NASA Astrophysics Data System (ADS)

Cahill, Michael

2017-06-01

Relaxed astrophysical statistical distributions may be constructed by using the inverse of a most probable energy distribution equation giving the energy ei of each particle in cell i in terms of the cell’s particle population Ni. The digamma mediated equation is A + Bei = Ψ(1+ Ni), where the constants A & B are Lagrange multipliers and Ψ is the digamma function given by Ψ(1+x) = dln(x!)/dx. Results are discussed for a Monatomic Ideal Gas, Atmospheres of Spherical Planets or Satellites and for Spherical Globular Clusters. These distributions are self-terminating even if other factors do not cause a cutoff. The examples are discussed classically but relativistic extensions are possible.

Correlations between polarisation states of W particles in the reaction e - e +→ W - W + at LEP2 energies 189-209 GeV

NASA Astrophysics Data System (ADS)

Abdallah, J.; Abreu, P.; Adam, W.; Adzic, P.; Albrecht, T.; Alemany-Fernandez, R.; Allmendinger, T.; Allport, P. P.; Amaldi, U.; Amapane, N.; Amato, S.; Anashkin, E.; Andreazza, A.; Andringa, S.; Anjos, N.; Antilogus, P.; Apel, W.-D.; Arnoud, Y.; Ask, S.; Asman, B.; Augustin, J. E.; Augustinus, A.; Baillon, P.; Ballestrero, A.; Bambade, P.; Barbier, R.; Bardin, D.; Barker, G. J.; Baroncelli, A.; Battaglia, M.; Baubillier, M.; Becks, K.-H.; Begalli, M.; Behrmann, A.; Ben-Haim, E.; Benekos, N.; Benvenuti, A.; Berat, C.; Berggren, M.; Bertrand, D.; Besancon, M.; Besson, N.; Bloch, D.; Blom, M.; Bluj, M.; Bonesini, M.; Boonekamp, M.; Booth, P. S. L.; Borisov, G.; Botner, O.; Bouquet, B.; Bowcock, T. J. V.; Boyko, I.; Bracko, M.; Brenner, R.; Brodet, E.; Bruckman, P.; Brunet, J. M.; Buschbeck, B.; Buschmann, P.; Calvi, M.; Camporesi, T.; Canale, V.; Carena, F.; Castro, N.; Cavallo, F.; Chapkin, M.; Charpentier, Ph.; Checchia, P.; Chierici, R.; Chliapnikov, P.; Chudoba, J.; Chung, S. U.; Cieslik, K.; Collins, P.; Contri, R.; Cosme, G.; Cossutti, F.; Costa, M. J.; Crennell, D.; Cuevas, J.; D'Hondt, J.; da Silva, T.; da Silva, W.; Della Ricca, G.; de Angelis, A.; de Boer, W.; de Clercq, C.; de Lotto, B.; de Maria, N.; de Min, A.; de Paula, L.; di Ciaccio, L.; di Simone, A.; Doroba, K.; Drees, J.; Eigen, G.; Ekelof, T.; Ellert, M.; Elsing, M.; Espirito Santo, M. C.; Fanourakis, G.; Fassouliotis, D.; Feindt, M.; Fernandez, J.; Ferrer, A.; Ferro, F.; Flagmeyer, U.; Foeth, H.; Fokitis, E.; Fulda-Quenzer, F.; Fuster, J.; Gandelman, M.; Garcia, C.; Gavillet, Ph.; Gazis, E.; Gokieli, R.; Golob, B.; Gomez-Ceballos, G.; Goncalves, P.; Graziani, E.; Grosdidier, G.; Grzelak, K.; Guy, J.; Haag, C.; Hallgren, A.; Hamacher, K.; Hamilton, K.; Haug, S.; Hauler, F.; Hedberg, V.; Hennecke, M.; Hoffman, J.; Holmgren, S.-O.; Holt, P. J.; Houlden, M. A.; Jackson, J. N.; Jarlskog, G.; Jarry, P.; Jeans, D.; Johansson, E. K.; Jonsson, P.; Joram, C.; Jungermann, L.; Kapusta, F.; Katsanevas, S.; Katsoufis, E.; Kernel, G.; Kersevan, B. P.; Kerzel, U.; King, B. T.; Kjaer, N. J.; Kluit, P.; Kokkinias, P.; Kourkoumelis, C.; Kouznetsov, O.; Krumstein, Z.; Kucharczyk, M.; Lamsa, J.; Leder, G.; Ledroit, F.; Leinonen, L.; Leitner, R.; Lemonne, J.; Lepeltier, V.; Lesiak, T.; Liebig, W.; Liko, D.; Lipniacka, A.; Lopes, J. H.; Lopez, J. M.; Loukas, D.; Lutz, P.; Lyons, L.; MacNaughton, J.; Malek, A.; Maltezos, S.; Mandl, F.; Marco, J.; Marco, R.; Marechal, B.; Margoni, M.; Marin, J.-C.; Mariotti, C.; Markou, A.; Martinez-Rivero, C.; Masik, J.; Mastroyiannopoulos, N.; Matorras, F.; Matteuzzi, C.; Mazzucato, F.; Mazzucato, M.; McNulty, R.; Meroni, C.; Migliore, E.; Mitaroff, W.; Mjoernmark, U.; Moa, T.; Moch, M.; Moenig, K.; Monge, R.; Montenegro, J.; Moraes, D.; Moreno, S.; Morettini, P.; Mueller, U.; Muenich, K.; Mulders, M.; Mundim, L.; Murray, W.; Muryn, B.; Myatt, G.; Myklebust, T.; Nassiakou, M.; Navarria, F.; Nawrocki, K.; Nemecek, S.; Nicolaidou, R.; Nikolenko, M.; Oblakowska-Mucha, A.; Obraztsov, V.; Olshevski, A.; Onofre, A.; Orava, R.; Osterberg, K.; Ouraou, A.; Oyanguren, A.; Paganoni, M.; Paiano, S.; Palacios, J. P.; Palka, H.; Papadopoulou, Th. D.; Pape, L.; Parkes, C.; Parodi, F.; Parzefall, U.; Passeri, A.; Passon, O.; Peralta, L.; Perepelitsa, V.; Perrotta, A.; Petrolini, A.; Piedra, J.; Pieri, L.; Pierre, F.; Pimenta, M.; Piotto, E.; Podobnik, T.; Poireau, V.; Pol, M. E.; Polok, G.; Pozdniakov, V.; Pukhaeva, N.; Pullia, A.; Radojicic, D.; Rebecchi, P.; Rehn, J.; Reid, D.; Reinhardt, R.; Renton, P.; Richard, F.; Ridky, J.; Rivero, M.; Rodriguez, D.; Romero, A.; Ronchese, P.; Roudeau, P.; Rovelli, T.; Ruhlmann-Kleider, V.; Ryabtchikov, D.; Sadovsky, A.; Salmi, L.; Salt, J.; Sander, C.; Savoy-Navarro, A.; Schwickerath, U.; Sekulin, R.; Siebel, M.; Sisakian, A.; Smadja, G.; Smirnova, O.; Sokolov, A.; Sopczak, A.; Sosnowski, R.; Spassov, T.; Stanitzki, M.; Stocchi, A.; Strauss, J.; Stugu, B.; Szczekowski, M.; Szeptycka, M.; Szumlak, T.; Tabarelli, T.; Tegenfeldt, F.; Timmermans, J.; Tkatchev, L.; Tobin, M.; Todorovova, S.; Tome, B.; Tonazzo, A.; Tortosa, P.; Travnicek, P.; Treille, D.; Tristram, G.; Trochimczuk, M.; Troncon, C.; Turluer, M.-L.; Tyapkin, I. A.; Tyapkin, P.; Tzamarias, S.; Uvarov, V.; Valenti, G.; van Dam, P.; van Eldik, J.; van Remortel, N.; van Vulpen, I.; Vegni, G.; Veloso, F.; Venus, W.; Verdier, P.; Verzi, V.; Vilanova, D.; Vitale, L.; Vrba, V.; Wahlen, H.; Washbrook, A. J.; Weiser, C.; Wicke, D.; Wickens, J.; Wilkinson, G.; Winter, M.; Witek, M.; Yushchenko, O.; Zalewska, A.; Zalewski, P.; Zavrtanik, D.; Zhuravlov, V.; Zimin, N. I.; Zintchenko, A.; Zupan, M.

2009-10-01

In a study of the reaction e - e +→ W - W + with the DELPHI detector, the probabilities of the two W particles occurring in the joint polarisation states transverse-transverse ( TT), longitudinal-transverse plus transverse-longitudinal ( LT) and longitudinal-longitudinal ( LL) have been determined using the final states WW{rightarrow}lν qbar{q} ( l= e, μ). The two-particle joint polarisation probabilities, i.e. the spin density matrix elements ρ TT , ρ LT , ρ LL , are measured as functions of the W - production angle, θ _{W-}, at an average reaction energy of 198.2 GeV. Averaged over all \\cosθ_{W-}, the following joint probabilities are obtained: bar{ρ}_{TT}=(67±8)%, bar{ρ}_{LT}=(30±8)%, bar{ρ}_{LL}=(3±7)%. These results are in agreement with the Standard Model predictions of 63.0%, 28.9% and 8.1%, respectively. The related polarisation cross-sections σ TT , σ LT and σ LL are also presented.

Free energy landscape of protein-like chains with discontinuous potentials

NASA Astrophysics Data System (ADS)

Movahed, Hanif Bayat; van Zon, Ramses; Schofield, Jeremy

2012-06-01

In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond interactions, electrostatic repulsion, and covalent bond vibrations are modeled by discontinuous step, shoulder, and square-well potentials, respectively. The protein-like chains exhibit a secondary alpha helix structure in their folded states at low temperatures, and allow a natural definition of a configuration by considering which beads are bonded. Free energies and entropies of configurations are computed using the parallel tempering method in combination with hybrid Monte Carlo sampling of the canonical ensemble of the discontinuous potential system. The probability of observing the most common configuration is used to analyze the nature of the free energy landscape, and it is found that the model with the least number of possible bonds exhibits a funnel-like free energy landscape at low enough temperature for chains with fewer than 30 beads. For longer proteins, the free landscape consists of several minima, where the configuration with the lowest free energy changes significantly by lowering the temperature and the probability of observing the most common configuration never approaches one due to the degeneracy of the lowest accessible potential energy.

Psychophysics of the probability weighting function

NASA Astrophysics Data System (ADS)

Takahashi, Taiki

2011-03-01

A probability weighting function w(p) for an objective probability p in decision under risk plays a pivotal role in Kahneman-Tversky prospect theory. Although recent studies in econophysics and neuroeconomics widely utilized probability weighting functions, psychophysical foundations of the probability weighting functions have been unknown. Notably, a behavioral economist Prelec (1998) [4] axiomatically derived the probability weighting function w(p)=exp(-() (0<α<1 and w(0)=1,w(1e)=1e,w(1)=1), which has extensively been studied in behavioral neuroeconomics. The present study utilizes psychophysical theory to derive Prelec's probability weighting function from psychophysical laws of perceived waiting time in probabilistic choices. Also, the relations between the parameters in the probability weighting function and the probability discounting function in behavioral psychology are derived. Future directions in the application of the psychophysical theory of the probability weighting function in econophysics and neuroeconomics are discussed.

Rtools: a web server for various secondary structural analyses on single RNA sequences.

PubMed

Hamada, Michiaki; Ono, Yukiteru; Kiryu, Hisanori; Sato, Kengo; Kato, Yuki; Fukunaga, Tsukasa; Mori, Ryota; Asai, Kiyoshi

2016-07-08

The secondary structures, as well as the nucleotide sequences, are the important features of RNA molecules to characterize their functions. According to the thermodynamic model, however, the probability of any secondary structure is very small. As a consequence, any tool to predict the secondary structures of RNAs has limited accuracy. On the other hand, there are a few tools to compensate the imperfect predictions by calculating and visualizing the secondary structural information from RNA sequences. It is desirable to obtain the rich information from those tools through a friendly interface. We implemented a web server of the tools to predict secondary structures and to calculate various structural features based on the energy models of secondary structures. By just giving an RNA sequence to the web server, the user can get the different types of solutions of the secondary structures, the marginal probabilities such as base-paring probabilities, loop probabilities and accessibilities of the local bases, the energy changes by arbitrary base mutations as well as the measures for validations of the predicted secondary structures. The web server is available at http://rtools.cbrc.jp, which integrates software tools, CentroidFold, CentroidHomfold, IPKnot, CapR, Raccess, Rchange and RintD. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Microscopic description of triaxiality in Ru isotopes with covariant energy density functional theory

NASA Astrophysics Data System (ADS)

Shi, Z.; Li, Z. P.

2018-03-01

Background: Triaxiality in nuclear low-lying states has attracted great interest for many years. Recently, reduced transition probabilities for levels near the ground state in 110Ru have been measured and provided strong evidence of a triaxial shape of this nucleus. Purpose: The aim of this work is to provide a microscopic study of low-lying states for Ru isotopes with A ≈100 and to examine in detail the role of triaxiality and the evolution of quadrupole shapes with the isospin and spin degrees of freedom. Method: Low-lying excitation spectra and transition probabilities of even-even Ru isotopes are described at the beyond-mean-field level by solving a five-dimensional collective Hamiltonian with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1. Results: The calculated energy surfaces, low-energy spectra, and intraband and interband transition rates, as well as some characteristic collective observables, such as E (4g.s . +) /E (2g.s . +) ,E (2γ+) /E (4g.s . +) , and B (E 2 ;2g.s . +→0g.s . +) and γ -band staggerings, are in good agreement with the available experimental data. Conclusions: The main features of the experimental low-lying excitation spectra and electric transition rates are well reproduced and, thus, strongly support the onset of triaxiality in the low-lying excited states of Ru isotopes around 110Ru.

A new semiclassical decoupling scheme for electronic transitions in molecular collisions - Application to vibrational-to-electronic energy transfer

NASA Technical Reports Server (NTRS)

Lee, H.-W.; Lam, K. S.; Devries, P. L.; George, T. F.

1980-01-01

A new semiclassical decoupling scheme (the trajectory-based decoupling scheme) is introduced in a computational study of vibrational-to-electronic energy transfer for a simple model system that simulates collinear atom-diatom collisions. The probability of energy transfer (P) is calculated quasiclassically using the new scheme as well as quantum mechanically as a function of the atomic electronic-energy separation (lambda), with overall good agreement between the two sets of results. Classical mechanics with the new decoupling scheme is found to be capable of predicting resonance behavior whereas an earlier decoupling scheme (the coordinate-based decoupling scheme) failed. Interference effects are not exhibited in P vs lambda results.

Lifetimes in Te 124 : Examining critical-point symmetry in the Te nuclei

DOE PAGES

Hicks, S. F.; Vanhoy, J. R.; Burkett, P. G.; ...

2017-03-27

The Doppler-shift attenuation method following inelastic neutron scattering was used to determine the lifetimes of nuclear levels to 3.3-MeV excitation in 124Te. Level energies and spins, γ -ray energies and branching ratios, and multipole-mixing ratios were deduced from measured γ-ray angular distributions at incident neutron energies of 2.40 and 3.30 MeV, γ-ray excitation functions, and γγ coincidence measurements. The newly obtained reduced transition probabilities and level energies for 124Te were compared to critical-point symmetry model predictions. The E(5) and β 4 potential critical-point symmetries were also investigated in 122Te and 126Te.

Computational studies of metal-metal and metal-ligand interactions

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Analysis of energy relaxation kinetics for control of the electron energy distributions in capacitively coupled RF discharges

NASA Astrophysics Data System (ADS)

Lee, Jung Yeol; Verboncoeur, John P.; Lee, Hae June

2018-04-01

The transition of electron energy probability functions (EEPFs) through the change of heating mode is an important issue in plasma science. A well-known example is that the increase of gas pressure, which was analyzed in terms of the ratio of the energy relaxation mean free path to the electrode gap distance, changes the EEPF from bi-Maxwellian to Maxwellian or Druyvesteyn. In this study, a new aspect of the temporal decay of kinetic energy during the energy relaxation time is theoretically analyzed and compared with a particle-in-cell Monte Carlo collision simulation of capacitively coupled plasmas. A fully kinetic description of electron transport and collisions shows drastic changes of EEPFs with the variation of the driving frequency due to the heating mode transition.

Entanglement dynamics in a non-Markovian environment: An exactly solvable model

NASA Astrophysics Data System (ADS)

Wilson, Justin H.; Fregoso, Benjamin M.; Galitski, Victor M.

2012-05-01

We study the non-Markovian effects on the dynamics of entanglement in an exactly solvable model that involves two independent oscillators, each coupled to its own stochastic noise source. First, we develop Lie algebraic and functional integral methods to find an exact solution to the single-oscillator problem which includes an analytic expression for the density matrix and the complete statistics, i.e., the probability distribution functions for observables. For long bath time correlations, we see nonmonotonic evolution of the uncertainties in observables. Further, we extend this exact solution to the two-particle problem and find the dynamics of entanglement in a subspace. We find the phenomena of “sudden death” and “rebirth” of entanglement. Interestingly, all memory effects enter via the functional form of the energy and hence the time of death and rebirth is controlled by the amount of noisy energy added into each oscillator. If this energy increases above (decreases below) a threshold, we obtain sudden death (rebirth) of entanglement.

Nano-inspired fluidic interactivity for boiling heat transfer: impact and criteria

PubMed Central

Kim, Beom Seok; Choi, Geehong; Shin, Sangwoo; Gemming, Thomas; Cho, Hyung Hee

2016-01-01

The enhancement of boiling heat transfer, the most powerful energy-transferring technology, will lead to milestones in the development of high-efficiency, next-generation energy systems. Perceiving nano-inspired interface functionalities from their rough morphologies, we demonstrate interface-induced liquid refreshing is essential to improve heat transfer by intrinsically avoiding Leidenfrost phenomenon. High liquid accessibility of hemi-wicking and catalytic nucleation, triggered by the morphological and hydrodynamic peculiarities of nano-inspired interfaces, contribute to the critical heat flux (CHF) and the heat transfer coefficient (HTC). Our experiments show CHF is a function of universal hydrodynamic characteristics involving interfacial liquid accessibility and HTC is improved with a higher probability of smaller nuclei with less superheat. Considering the interface-induced and bulk liquid accessibility at boiling, we discuss functionalizing the interactivity between an interface and a counteracting fluid seeking to create a novel interface, a so-called smart interface, for a breakthrough in boiling and its pragmatic application in energy systems. PMID:27708341

Statistical measurement of the gamma-ray source-count distribution as a function of energy

DOE PAGES

Zechlin, Hannes-S.; Cuoco, Alessandro; Donato, Fiorenza; ...

2016-07-29

Statistical properties of photon count maps have recently been proven as a new tool to study the composition of the gamma-ray sky with high precision. Here, we employ the 1-point probability distribution function of six years of Fermi-LAT data to measure the source-count distribution dN/dS and the diffuse components of the high-latitude gamma-ray sky as a function of energy. To that aim, we analyze the gamma-ray emission in five adjacent energy bands between 1 and 171 GeV. It is demonstrated that the source-count distribution as a function of flux is compatible with a broken power law up to energies of ~50 GeV. Furthermore, the index below the break is between 1.95 and 2.0. For higher energies, a simple power-law fits the data, with an index ofmore » $${2.2}_{-0.3}^{+0.7}$$ in the energy band between 50 and 171 GeV. Upper limits on further possible breaks as well as the angular power of unresolved sources are derived. We find that point-source populations probed by this method can explain $${83}_{-13}^{+7}$$% ($${81}_{-19}^{+52}$$%) of the extragalactic gamma-ray background between 1.04 and 1.99 GeV (50 and 171 GeV). Our method has excellent capabilities for constraining the gamma-ray luminosity function and the spectra of unresolved blazars.« less

Statistical measurement of the gamma-ray source-count distribution as a function of energy

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

Zechlin, Hannes-S.; Cuoco, Alessandro; Donato, Fiorenza

Statistical properties of photon count maps have recently been proven as a new tool to study the composition of the gamma-ray sky with high precision. Here, we employ the 1-point probability distribution function of six years of Fermi-LAT data to measure the source-count distribution dN/dS and the diffuse components of the high-latitude gamma-ray sky as a function of energy. To that aim, we analyze the gamma-ray emission in five adjacent energy bands between 1 and 171 GeV. It is demonstrated that the source-count distribution as a function of flux is compatible with a broken power law up to energies of ~50 GeV. Furthermore, the index below the break is between 1.95 and 2.0. For higher energies, a simple power-law fits the data, with an index ofmore » $${2.2}_{-0.3}^{+0.7}$$ in the energy band between 50 and 171 GeV. Upper limits on further possible breaks as well as the angular power of unresolved sources are derived. We find that point-source populations probed by this method can explain $${83}_{-13}^{+7}$$% ($${81}_{-19}^{+52}$$%) of the extragalactic gamma-ray background between 1.04 and 1.99 GeV (50 and 171 GeV). Our method has excellent capabilities for constraining the gamma-ray luminosity function and the spectra of unresolved blazars.« less

Multiscale modelling of precipitation in concentrated alloys: from atomistic Monte Carlo simulations to cluster dynamics I thermodynamics

NASA Astrophysics Data System (ADS)

Lépinoux, J.; Sigli, C.

2018-01-01

In a recent paper, the authors showed how the clusters free energies are constrained by the coagulation probability, and explained various anomalies observed during the precipitation kinetics in concentrated alloys. This coagulation probability appeared to be a too complex function to be accurately predicted knowing only the cluster distribution in Cluster Dynamics (CD). Using atomistic Monte Carlo (MC) simulations, it is shown that during a transformation at constant temperature, after a short transient regime, the transformation occurs at quasi-equilibrium. It is proposed to use MC simulations until the system quasi-equilibrates then to switch to CD which is mean field but not limited by a box size like MC. In this paper, we explain how to take into account the information available before the quasi-equilibrium state to establish guidelines to safely predict the cluster free energies.

Dissociative Excitation of Thymine by Electron Impact

NASA Astrophysics Data System (ADS)

McConkey, William; Tiessen, Collin; Hein, Jeffrey; Trocchi, Joshuah; Kedzierski, Wladek

2014-05-01

A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of thymine (C5H6N2O2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. A special stainless steel oven is used to vaporize the thymine and form it into a beam where it is intersected by a magnetically collimated electron beam, typical current 50 μA. The main features in the spectrum are the H Lyman series lines. The probability of extracting excited C or N atoms from the ring is shown to be very small. In addition to spectral data, excitation probability curves as a function of electron energy will be presented for the main emission features. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

Measurements of wavelength-dependent double photoelectron emission from single photons in VUV-sensitive photomultiplier tubes

NASA Astrophysics Data System (ADS)

Faham, C. H.; Gehman, V. M.; Currie, A.; Dobi, A.; Sorensen, P.; Gaitskell, R. J.

2015-09-01

Measurements of double photoelectron emission (DPE) probabilities as a function of wavelength are reported for Hamamatsu R8778, R8520, and R11410 VUV-sensitive photomultiplier tubes (PMTs). In DPE, a single photon strikes the PMT photocathode and produces two photoelectrons instead of a single one. It was found that the fraction of detected photons that result in DPE emission is a function of the incident photon wavelength, and manifests itself below ~250 nm. For the xenon scintillation wavelength of 175 nm, a DPE probability of 18-24% was measured depending on the tube and measurement method. This wavelength-dependent single photon response has implications for the energy calibration and photon counting of current and future liquid xenon detectors such as LUX, LZ, XENON100/1T, Panda-X and XMASS.

Indicator of reliability of power grids and networks for environmental monitoring

NASA Astrophysics Data System (ADS)

Shaptsev, V. A.

2017-10-01

The energy supply of the mining enterprises includes power networks in particular. Environmental monitoring relies on the data network between the observers and the facilitators. Weather and conditions of their work change over time randomly. Temperature, humidity, wind strength and other stochastic processes are interconnecting in different segments of the power grid. The article presents analytical expressions for the probability of failure of the power grid as a whole or its particular segment. These expressions can contain one or more parameters of the operating conditions, simulated by Monte Carlo. In some cases, one can get the ultimate mathematical formula for calculation on the computer. In conclusion, the expression, including the probability characteristic function of one random parameter, for example, wind, temperature or humidity, is given. The parameters of this characteristic function can be given by retrospective or special observations (measurements).

Modelling relativistic effects in momentum-resolved electron energy loss spectroscopy of graphene

NASA Astrophysics Data System (ADS)

Lyon, K.; Mowbray, D. J.; Miskovic, Z. L.

2018-02-01

We present an analytical model for the electron energy loss through a two-dimensional (2D) layer of graphene, fully taking into account relativistic effects. Using two different models for graphene's 2D conductivity, one a two-fluid hydrodynamic model with an added correction to account for the inter-band electron transitions near the Dirac point in undoped graphene, the other derived from ab initio plane-wave time-dependent density functional theory in the frequency domain (PW-TDDFT-ω) calculations applied on a graphene superlattice, we derive various different expressions for the probability density of energy and momentum transfer from the incident electron to graphene. To further compare with electron energy loss spectroscopy (EELS) experiments that use setups like scanning Transmission Electron Microscopy, we integrated our energy loss functions over a range of wavenumbers, and compared how the choice of range directly affects the shape, position, and relative heights of graphene's π → π* and σ → σ* transition peaks. Comparisons were made with experimental EELS data under different model inputs, revealing again the strong effect that the choice of wavenumber range has on the energy loss.

Zero field reversal probability in thermally assisted magnetization reversal

NASA Astrophysics Data System (ADS)

Prasetya, E. B.; Utari; Purnama, B.

2017-11-01

This paper discussed about zero field reversal probability in thermally assisted magnetization reversal (TAMR). Appearance of reversal probability in zero field investigated through micromagnetic simulation by solving stochastic Landau-Lifshitz-Gibert (LLG). The perpendicularly anisotropy magnetic dot of 50×50×20 nm3 is considered as single cell magnetic storage of magnetic random acces memory (MRAM). Thermally assisted magnetization reversal was performed by cooling writing process from near/almost Curie point to room temperature on 20 times runs for different randomly magnetized state. The results show that the probability reversal under zero magnetic field decreased with the increase of the energy barrier. The zero-field probability switching of 55% attained for energy barrier of 60 k B T and the reversal probability become zero noted at energy barrier of 2348 k B T. The higest zero-field switching probability of 55% attained for energy barrier of 60 k B T which corespond to magnetif field of 150 Oe for switching.

The nuclear size and mass effects on muonic hydrogen-like atoms embedded in Debye plasma

NASA Astrophysics Data System (ADS)

Poszwa, A.; Bahar, M. K.; Soylu, A.

2016-10-01

Effects of finite nuclear size and finite nuclear mass are investigated for muonic atoms and muonic ions embedded in the Debye plasma. Both nuclear charge radii and nuclear masses are taken into account with experimentally determined values. In particular, isotope shifts of bound state energies, radial probability densities, transition energies, and binding energies for several atoms are studied as functions of Debye length. The theoretical model based on semianalytical calculations, the Sturmian expansion method, and the perturbative approach has been constructed, in the nonrelativistic frame. For some limiting cases, the comparison with previous most accurate literature results has been made.

Pair production in low-energy collisions of uranium nuclei beyond the monopole approximation

NASA Astrophysics Data System (ADS)

Maltsev, I. A.; Shabaev, V. M.; Tupitsyn, I. I.; Kozhedub, Y. S.; Plunien, G.; Stöhlker, Th.

2017-10-01

A method for calculation of electron-positron pair production in low-energy heavy-ion collisions beyond the monopole approximation is presented. The method is based on the numerical solving of the time-dependent Dirac equation with the full two-center potential. The one-electron wave functions are expanded in the finite basis set constructed on the two-dimensional spatial grid. Employing the developed approach the probabilities of bound-free pair production are calculated for collisions of bare uranium nuclei at the energy near the Coulomb barrier. The obtained results are compared with the corresponding values calculated in the monopole approximation.

Machine learning assisted first-principles calculation of multicomponent solid solutions: estimation of interface energy in Ni-based superalloys

NASA Astrophysics Data System (ADS)

Chandran, Mahesh; Lee, S. C.; Shim, Jae-Hyeok

2018-02-01

A disordered configuration of atoms in a multicomponent solid solution presents a computational challenge for first-principles calculations using density functional theory (DFT). The challenge is in identifying the few probable (low energy) configurations from a large configurational space before DFT calculation can be performed. The search for these probable configurations is possible if the configurational energy E({\\boldsymbol{σ }}) can be calculated accurately and rapidly (with a negligibly small computational cost). In this paper, we demonstrate such a possibility by constructing a machine learning (ML) model for E({\\boldsymbol{σ }}) trained with DFT-calculated energies. The feature vector for the ML model is formed by concatenating histograms of pair and triplet (only equilateral triangle) correlation functions, {g}(2)(r) and {g}(3)(r,r,r), respectively. These functions are a quantitative ‘fingerprint’ of the spatial arrangement of atoms, familiar in the field of amorphous materials and liquids. The ML model is used to generate an accurate distribution P(E({\\boldsymbol{σ }})) by rapidly spanning a large number of configurations. The P(E) contains full configurational information of the solid solution and can be selectively sampled to choose a few configurations for targeted DFT calculations. This new framework is employed to estimate (100) interface energy ({σ }{{IE}}) between γ and γ \\prime at 700 °C in Alloy 617, a Ni-based superalloy, with composition reduced to five components. The estimated {σ }{{IE}} ≈ 25.95 mJ m-2 is in good agreement with the value inferred by the precipitation model fit to experimental data. The proposed new ML-based ab initio framework can be applied to calculate the parameters and properties of alloys with any number of components, thus widening the reach of first-principles calculation to realistic compositions of industrially relevant materials and alloys.

Low-energy isovector and isoscalar dipole response in neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Vretenar, D.; Niu, Y. F.; Paar, N.; Meng, J.

2012-04-01

The self-consistent random-phase approximation, based on the framework of relativistic energy density functionals, is employed in the study of isovector and isoscalar dipole response in 68Ni,132Sn, and 208Pb. The evolution of pygmy dipole states (PDSs) in the region of low excitation energies is analyzed as a function of the density dependence of the symmetry energy for a set of relativistic effective interactions. The occurrence of PDSs is predicted in the response to both the isovector and the isoscalar dipole operators, and its strength is enhanced with the increase in the symmetry energy at saturation and the slope of the symmetry energy. In both channels, the PDS exhausts a relatively small fraction of the energy-weighted sum rule but a much larger percentage of the inverse energy-weighted sum rule. For the isovector dipole operator, the reduced transition probability B(E1) of the PDSs is generally small because of pronounced cancellation of neutron and proton partial contributions. The isoscalar-reduced transition amplitude is predominantly determined by neutron particle-hole configurations, most of which add coherently, and this results in a collective response of the PDSs to the isoscalar dipole operator.

Great SEP events and space weather: 1. Experience of automatically searching for event beginnings; probabilities of false and missed events

NASA Astrophysics Data System (ADS)

Applbaum, David; Dorman, Lev; Pustil'Nik, Lev; Sternlieb, Abraham; Zagnetko, Alexander; Zukerman, Igor

It is well known that during great SEP events, fluxes of energetic particles can be so big that the memory of computers and other electronics in space may be destroyed, and satellites and spacecraft may cease to function. According to the NOAA Space Weather Prediction Cen-ter, the following scales constitute dangerous solar radiation storms: S5-extreme (flux level of particles with energy ∼ 10 MeV more than 105 ); S4 - severe(f luxmorethan104 ); andS3 - strong(f luxmorethan103 ). In these persiods, it is necessary to switch off some of the electronics for a few hours energy particles (meaning those with a few GeV/nucleon and higher), whose transportation to Earthfrom the S20 minutes after they accelerate and escape into the solar wind) than the main bulk of the smaller energy particle 60 minutes later). Here we describe the principles and experience of the automatic function of the "SEP - Search" program. The positive result, showing the exact beginning of an SEP event on the Emilio Segre Observ 10.8GV ), is determined now automatically by simultaneously increasing by 2.5 St.Dev. in two sections of the ne search "programnext uses 1-mindata for checking whether or not the observed increase reflects the beginning Research "automatically starts to work online. We determine also the probabilities of false and missed alerts.

Characterization of impulse noise and analysis of its effect upon correlation receivers

NASA Technical Reports Server (NTRS)

Houts, R. C.; Moore, J. D.

1971-01-01

A noise model is formulated to describe the impulse noise in many digital systems. A simplified model, which assumes that each noise burst contains a randomly weighted version of the same basic waveform, is used to derive the performance equations for a correlation receiver. The expected number of bit errors per noise burst is expressed as a function of the average signal energy, signal-set correlation coefficient, bit time, noise-weighting-factor variance and probability density function, and a time range function which depends on the crosscorrelation of the signal-set basis functions and the noise waveform. A procedure is established for extending the results for the simplified noise model to the general model. Unlike the performance results for Gaussian noise, it is shown that for impulse noise the error performance is affected by the choice of signal-set basis functions and that Orthogonal signaling is not equivalent to On-Off signaling with the same average energy.

Impact of uncertainty in expected return estimation on stock price volatility

NASA Astrophysics Data System (ADS)

Kostanjcar, Zvonko; Jeren, Branko; Juretic, Zeljan

2012-11-01

We investigate the origin of volatility in financial markets by defining an analytical model for time evolution of stock share prices. The defined model is similar to the GARCH class of models, but can additionally exhibit bimodal behaviour in the supply-demand structure of the market. Moreover, it differs from existing Ising-type models. It turns out that the constructed model is a solution of a thermodynamic limit of a Gibbs probability measure when the number of traders and the number of stock shares approaches infinity. The energy functional of the Gibbs probability measure is derived from the Nash equilibrium of the underlying game.

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.

PubMed

Bonomi, M; Barducci, A; Parrinello, M

2009-08-01

Metadynamics is a widely used and successful method for reconstructing the free-energy surface of complex systems as a function of a small number of suitably chosen collective variables. This is achieved by biasing the dynamics of the system. The bias acting on the collective variables distorts the probability distribution of the other variables. Here we present a simple reweighting algorithm for recovering the unbiased probability distribution of any variable from a well-tempered metadynamics simulation. We show the efficiency of the reweighting procedure by reconstructing the distribution of the four backbone dihedral angles of alanine dipeptide from two and even one dimensional metadynamics simulation. 2009 Wiley Periodicals, Inc.

Theoretical searches and spectral computations of preferred conformations of various absolute configurations for a cyclodipeptide, cordycedipeptide A from the culture liquid of Cordyceps sinensis

NASA Astrophysics Data System (ADS)

Mang, Chao-Yong; Liu, Cai-Ping; Liu, Guang-Ming; Jiang, Bei; Lan, Hai; Wu, Ke-Chen; Yan, Ya; Li, Hai-Fei; Yang, Ming-Hui; Zhao, Yu

2015-02-01

A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band.

Level set segmentation of medical images based on local region statistics and maximum a posteriori probability.

PubMed

Cui, Wenchao; Wang, Yi; Lei, Tao; Fan, Yangyu; Feng, Yan

2013-01-01

This paper presents a variational level set method for simultaneous segmentation and bias field estimation of medical images with intensity inhomogeneity. In our model, the statistics of image intensities belonging to each different tissue in local regions are characterized by Gaussian distributions with different means and variances. According to maximum a posteriori probability (MAP) and Bayes' rule, we first derive a local objective function for image intensities in a neighborhood around each pixel. Then this local objective function is integrated with respect to the neighborhood center over the entire image domain to give a global criterion. In level set framework, this global criterion defines an energy in terms of the level set functions that represent a partition of the image domain and a bias field that accounts for the intensity inhomogeneity of the image. Therefore, image segmentation and bias field estimation are simultaneously achieved via a level set evolution process. Experimental results for synthetic and real images show desirable performances of our method.

ANNz2: Photometric Redshift and Probability Distribution Function Estimation using Machine Learning

NASA Astrophysics Data System (ADS)

Sadeh, I.; Abdalla, F. B.; Lahav, O.

2016-10-01

We present ANNz2, a new implementation of the public software for photometric redshift (photo-z) estimation of Collister & Lahav, which now includes generation of full probability distribution functions (PDFs). ANNz2 utilizes multiple machine learning methods, such as artificial neural networks and boosted decision/regression trees. The objective of the algorithm is to optimize the performance of the photo-z estimation, to properly derive the associated uncertainties, and to produce both single-value solutions and PDFs. In addition, estimators are made available, which mitigate possible problems of non-representative or incomplete spectroscopic training samples. ANNz2 has already been used as part of the first weak lensing analysis of the Dark Energy Survey, and is included in the experiment's first public data release. Here we illustrate the functionality of the code using data from the tenth data release of the Sloan Digital Sky Survey and the Baryon Oscillation Spectroscopic Survey. The code is available for download at http://github.com/IftachSadeh/ANNZ.

Many-body calculations of low energy eigenstates in magnetic and periodic systems with self healing diffusion Monte Carlo: steps beyond the fixed-phase

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

Reboredo, Fernando A.

The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\\bf 79}, 195117 (2009), Reboredo, {\\it ibid.} {\\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and periodic systems. A recursive optimization algorithm is derived from the time evolution of the mixed probability density. The mixed probability density is given by an ensemble of electronic configurations (walkers) with complex weight. This complex weigh allows the amplitude of the fix-node wave function to move away from the trial wave function phase. This novel approach is both a generalization of SHDMC andmore » the fixed-phase approximation [Ortiz, Ceperley and Martin Phys Rev. Lett. {\\bf 71}, 2777 (1993)]. When used recursively it improves simultaneously the node and phase. The algorithm is demonstrated to converge to the nearly exact solutions of model systems with periodic boundary conditions or applied magnetic fields. The method is also applied to obtain low energy excitations with magnetic field or periodic boundary conditions. The potential applications of this new method to study periodic, magnetic, and complex Hamiltonians are discussed.« less

Single photon radioluminescence. I. Theory and spectroscopic properties.

PubMed Central

Bicknese, S; Shahrokh, Z; Shohet, S B; Verkman, A S

1992-01-01

The excitation of a fluorescent molecule by a beta-decay electron (radioluminescence) depends upon the electron energy, the distance between radioactive 'donor' and fluorescent 'acceptor', and the excitation characteristics and solvent environment of the fluorophore. The theory for calculation of single photon radioluminescence (SPR) signals is developed here; in the accompanying paper, measurement methods and biological applications are presented. To calculate the three-dimensional spatial profile for electron energy deposition in an aqueous environment, a Monte Carlo calculation was performed incorporating theories of electron energy distributions, energy loss due to interactions with matter, and deflections in electron motion due to collisions. For low energy beta emitters, 50% of energy deposition occurs within 0.63 micron (3H, 18.5 keV), 22 microns (14C, 156 keV), 25 microns (35S, 167 keV), and 260 microns (36Cl, 712 keV) of the radioisotope. In close proximity to the beta emitter (100 nm, 3H; 10 microns, 14C) the probability for fluorophore excitation is approximately proportional to the inverse square of the distance between the beta emitter and fluorophore. To investigate the other factors that determine the probability for fluorophore excitation, SPR measurements were carried out in solutions containing 3H and a series of fluorophores in different solvents. In water, the probability of fluorescence excitation was nearly proportional to the integrated absorbance over a > 1,000-fold variation in absorbances. The probability of fluorescence excitation was enhanced up to 2,600-fold when the fluorophore was in a "scintillant" aromatic or hydrocarbon solvent. SPR emission spectra were similar to fluorescence emission spectra obtained with photon excitation. The single photon signal due to Bremsstrahlung increased with wavelength in agreement with theory. The distance dependence for the SPR signal predicted by the model was in good agreement with measurements in which a 14C donor was separated by known thicknesses of water from a fluorescently-coated coverglass. Quantitative predictions for radioluminescence signal as a function of donor-acceptor distance were developed for specific radioisotope-fluorophore geometries in biological samples. Images FIGURE 1 PMID:1477277

Soil Carbon Change and Net Energy Associated with Biofuel Production on Marginal Lands: A Regional Modeling Perspective

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

Bandaru, Varaprasad; Izaurralde, Roberto C.; Manowitz, David H.

2013-12-01

The use of marginal lands (MLs) for biofuel production has been contemplated as a promising solution for meeting biofuel demands. However, there have been concerns with spatial location of MLs, their inherent biofuel potential, and possible environmental consequences with the cultivation of energy crops. Here, we developed a new quantitative approach that integrates high-resolution land cover and land productivity maps and uses conditional probability density functions for analyzing land use patterns as a function of land productivity to classify the agricultural lands. We subsequently applied this method to determine available productive croplands (P-CLs) and non-crop marginal lands (NC-MLs) in amore » nine-county Southern Michigan. Furthermore, Spatially Explicit Integrated Modeling Framework (SEIMF) using EPIC (Environmental Policy Integrated Climate) was used to understand the net energy (NE) and soil organic carbon (SOC) implications of cultivating different annual and perennial production systems.« less

Inelastic cotunneling with energy-dependent contact transmission

NASA Astrophysics Data System (ADS)

Blok, S.; Agundez Mojarro, R. R.; Maduro, L. A.; Blaauboer, M.; Van Der Molen, S. J.

2017-03-01

We investigate inelastic cotunneling in a model system where the charging island is connected to the leads through molecules with energy-dependent transmission functions. To study this problem, we propose two different approaches. The first is a pragmatic approach that assumes Lorentzian-like transmission functions that determine the transmission probability to the island. Using this model, we calculate current versus voltage (IV) curves for increasing resonance level positions of the molecule. We find that shifting the resonance energy of the molecule away from the Fermi energy of the contacts leads to a decreased current at low bias, but as bias increases, this difference decreases and eventually inverses. This is markedly different from IV behavior outside the cotunneling regime. The second approach involves multiple cotunneling where also the molecules are considered to be in the Coulomb blockade regime. We find here that when Ec≫eV ,kBT , the IV behavior approaches the original cotunneling behavior proposed by Averin and Nazarov [Phys. Rev. Lett. 65, 2446-2449 (1990)].

Experimental observation of electron bounce resonance through electron energy distribution measurement in a finite size inductively coupled plasma

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

Gu, Seuli; Kang, Hyun-Ju; Kim, Yu-Sin

2016-06-15

The electron bounce resonance was experimentally investigated in a low pressure planar inductively coupled plasma. The electron energy probability functions (EEPFs) were measured at different chamber heights and the energy diffusion coefficients were calculated by the kinetic model. It is found that the EEPFs begin to flatten at the first electron bounce resonance condition, and the plateau shifts to a higher electron energy as the chamber height increases. The plateau which indicates strong electron heating corresponds not only to the electron bounce resonance condition but also to the peaks of the first component of the energy diffusion coefficients. As amore » result, the plateau formation in the EEPFs is mainly due to the electron bounce resonance in a finite inductive discharge.« less

Enclosure fire hazard analysis using relative energy release criteria. [burning rate and combustion control

NASA Technical Reports Server (NTRS)

Coulbert, C. D.

1978-01-01

A method for predicting the probable course of fire development in an enclosure is presented. This fire modeling approach uses a graphic plot of five fire development constraints, the relative energy release criteria (RERC), to bound the heat release rates in an enclosure as a function of time. The five RERC are flame spread rate, fuel surface area, ventilation, enclosure volume, and total fuel load. They may be calculated versus time based on the specified or empirical conditions describing the specific enclosure, the fuel type and load, and the ventilation. The calculation of these five criteria, using the common basis of energy release rates versus time, provides a unifying framework for the utilization of available experimental data from all phases of fire development. The plot of these criteria reveals the probable fire development envelope and indicates which fire constraint will be controlling during a criteria time period. Examples of RERC application to fire characterization and control and to hazard analysis are presented along with recommendations for the further development of the concept.

Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method

NASA Astrophysics Data System (ADS)

Shen, Xiangjian; Chen, Jun; Zhang, Zhaojun; Shao, Kejie; Zhang, Dong H.

2015-10-01

In the present work, we develop a highly accurate, fifteen-dimensional potential energy surface (PES) of CH4 interacting on a rigid flat Ni(111) surface with the methodology of neural network (NN) fit to a database consisted of about 194 208 ab initio density functional theory (DFT) energy points. Some careful tests of the accuracy of the fitting PES are given through the descriptions of the fitting quality, vibrational spectrum of CH4 in vacuum, transition state (TS) geometries as well as the activation barriers. Using a 25-60-60-1 NN structure, we obtain one of the best PESs with the least root mean square errors: 10.11 meV for the entrance region and 17.00 meV for the interaction and product regions. Our PES can reproduce the DFT results very well in particular for the important TS structures. Furthermore, we present the sticking probability S0 of ground state CH4 at the experimental surface temperature using some sudden approximations by Jackson's group. An in-depth explanation is given for the underestimated sticking probability.

Environmental dependence of the galaxy stellar mass function in the Dark Energy Survey Science Verification Data

DOE PAGES

Etherington, J.; Thomas, D.; Maraston, C.; ...

2016-01-04

Measurements of the galaxy stellar mass function are crucial to understand the formation of galaxies in the Universe. In a hierarchical clustering paradigm it is plausible that there is a connection between the properties of galaxies and their environments. Evidence for environmental trends has been established in the local Universe. The Dark Energy Survey (DES) provides large photometric datasets that enable further investigation of the assembly of mass. In this study we use ~3.2 million galaxies from the (South Pole Telescope) SPT-East field in the DES science verification (SV) dataset. From grizY photometry we derive galaxy stellar masses and absolutemore » magnitudes, and determine the errors on these properties using Monte-Carlo simulations using the full photometric redshift probability distributions. We compute galaxy environments using a fixed conical aperture for a range of scales. We construct galaxy environment probability distribution functions and investigate the dependence of the environment errors on the aperture parameters. We compute the environment components of the galaxy stellar mass function for the redshift range 0.15 < z < 1.05. For z < 0.75 we find that the fraction of massive galaxies is larger in high density environment than in low density environments. We show that the low density and high density components converge with increasing redshift up to z ~ 1.0 where the shapes of the mass function components are indistinguishable. As a result, our study shows how high density structures build up around massive galaxies through cosmic time.« less

Galactic Cosmic Ray Event-Based Risk Model (GERM) Code

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Plante, Ianik; Ponomarev, Artem L.; Kim, Myung-Hee Y.

2013-01-01

This software describes the transport and energy deposition of the passage of galactic cosmic rays in astronaut tissues during space travel, or heavy ion beams in patients in cancer therapy. Space radiation risk is a probability distribution, and time-dependent biological events must be accounted for physical description of space radiation transport in tissues and cells. A stochastic model can calculate the probability density directly without unverified assumptions about shape of probability density function. The prior art of transport codes calculates the average flux and dose of particles behind spacecraft and tissue shielding. Because of the signaling times for activation and relaxation in the cell and tissue, transport code must describe temporal and microspatial density of functions to correlate DNA and oxidative damage with non-targeted effects of signals, bystander, etc. These are absolutely ignored or impossible in the prior art. The GERM code provides scientists data interpretation of experiments; modeling of beam line, shielding of target samples, and sample holders; and estimation of basic physical and biological outputs of their experiments. For mono-energetic ion beams, basic physical and biological properties are calculated for a selected ion type, such as kinetic energy, mass, charge number, absorbed dose, or fluence. Evaluated quantities are linear energy transfer (LET), range (R), absorption and fragmentation cross-sections, and the probability of nuclear interactions after 1 or 5 cm of water equivalent material. In addition, a set of biophysical properties is evaluated, such as the Poisson distribution for a specified cellular area, cell survival curves, and DNA damage yields per cell. Also, the GERM code calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle in a selected material. The GERM code makes the numerical estimates of basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at the NASA Space Radiation Laboratory (NSRL) for the purpose of simulating space radiation biological effects. In the first option, properties of monoenergetic beams are treated. In the second option, the transport of beams in different materials is treated. Similar biophysical properties as in the first option are evaluated for the primary ion and its secondary particles. Additional properties related to the nuclear fragmentation of the beam are evaluated. The GERM code is a computationally efficient Monte-Carlo heavy-ion-beam model. It includes accurate models of LET, range, residual energy, and straggling, and the quantum multiple scattering fragmentation (QMSGRG) nuclear database.

What We Know About Dark Energy From Supernovae

ScienceCinema

Filippenko, Alex

2018-01-24

The measured distances of type Ia (white dwarf) supernovae as a function of redshift (z) have shown that the expansion of the Universe is currently accelerating, probably due to the presence of dark energy (X) having a negative pressure. Combining all of the data with existing results from large-scale structure surveys, we find a best fit for Omega M and Omega X of 0.28 and 0.72 (respectively), in excellent agreement with the values derived independently from WMAP measurements of the cosmic microwave background radiation. Thus far, the best-fit value for the dark energy equation-of-state parameter is -1, and its first derivative is consistent with zero, suggesting that the dark energy may indeed be Einstein's cosmological constant.

Obesity Management: What Should We Do If Fat Gain Is Necessary to Maintain Body Homeostasis in a Modern World?

PubMed

Tremblay, Angelo

2018-01-01

The prevalence of overweight has substantially increased over the last decades despite the intent of health professionals and the general population to prevent this trend. Traditionally, this phenomenon has been attributed to unhealthy dietary macronutrient composition and/or to the decrease in physical activity participation. Beyond the influence of these factors, it is more than likely that other factors have influenced energy balance in a context of modernity. These include inadequate sleep, demanding cognitive effort, chemical pollution, and probably others which also have the potential to promote a positive energy balance but which are also part of the reality of success and productivity in a globalized world. As discussed in this paper, many individuals may become conflicted with themselves if they wish to prevent weight gain while influencing factors which are determinants of their socioeconomic success. In this regard, this paper reminds us of the contribution of adipose tissue gain in body homeostasis which is essential to permit energy balance, especially under lifestyle conditions promoting overfeeding. From a clinical standpoint, this imposes the consideration of a weight loss program as a search for compromise between what can be changed to promote a negative energy balance and what can be tolerated by the body in terms of fat loss. Furthermore, if we also consider the impact of pollution on energy balance for which we currently do not hold solutions of reversibility, we probably must accept that the mankind of today will have to be more corpulent than its ancestors. In this pessimistic environment, there are still possibilities to do better; however, this will probably require the revisiting of lifestyle practices according to what the human body and planet can tolerate as deviation from optimal functioning.

Characterizing Turbulent Events at a Tidal Energy Site from Acoustic Doppler Velocity Observations

NASA Astrophysics Data System (ADS)

McCaffrey, Katherine; Fox-Kemper, Baylor; Hamlington, Peter

2013-11-01

As interest in marine renewable energy increases, observations are crucial to understanding the environments encountered by energy conversion devices. Data obtained from an acoustic Doppler current profiler and an acoustic Doppler velocimeter at two locations in the Puget Sound, WA are used to perform a detailed analysis of the turbulent environment that is expected to be present at a turbine placed in a tidal strait. Metrics such as turbulence intensity, structure functions, probability density functions, intermittency, coherent turbulence kinetic energy, anisotropy invariants, and linear combinations of eigenvalues are used to characterize the turbulence. The results indicate that coherent turbulence kinetic energy and turbulence intensity can be used to identify and parameterize different turbulent events in the flow. An analysis of the anisotropy characteristics leads to a physical description of turbulent events (defined using both turbulence intensity and coherent turbulent kinetic energy) as being dominated by one component of the Reynolds stresses. During non-turbulent events, the flow is dominated by two Reynolds stress components. The importance of these results for the development of realistic models of energy conversion devices is outlined. Cooperative Institute for Research in Environmental Sciences, Department of Atmospheric and Oceanic Sciences.

Applications of the microdosimetric function implemented in the macroscopic particle transport simulation code PHITS.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Sihver, Lembit; Niita, Koji

2012-01-01

Microdosimetric quantities such as lineal energy are generally considered to be better indices than linear energy transfer (LET) for expressing the relative biological effectiveness (RBE) of high charge and energy particles. To calculate their probability densities (PD) in macroscopic matter, it is necessary to integrate microdosimetric tools such as track-structure simulation codes with macroscopic particle transport simulation codes. As an integration approach, the mathematical model for calculating the PD of microdosimetric quantities developed based on track-structure simulations was incorporated into the macroscopic particle transport simulation code PHITS (Particle and Heavy Ion Transport code System). The improved PHITS enables the PD in macroscopic matter to be calculated within a reasonable computation time, while taking their stochastic nature into account. The microdosimetric function of PHITS was applied to biological dose estimation for charged-particle therapy and risk estimation for astronauts. The former application was performed in combination with the microdosimetric kinetic model, while the latter employed the radiation quality factor expressed as a function of lineal energy. Owing to the unique features of the microdosimetric function, the improved PHITS has the potential to establish more sophisticated systems for radiological protection in space as well as for the treatment planning of charged-particle therapy.

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Continuous description of fluctuating eccentricities

NASA Astrophysics Data System (ADS)

Blaizot, Jean-Paul; Broniowski, Wojciech; Ollitrault, Jean-Yves

2014-11-01

We consider the initial energy density in the transverse plane of a high energy nucleus-nucleus collision as a random field ρ (x), whose probability distribution P [ ρ ], the only ingredient of the present description, encodes all possible sources of fluctuations. We argue that it is a local Gaussian, with a short-range 2-point function, and that the fluctuations relevant for the calculation of the eccentricities that drive the anisotropic flow have small relative amplitudes. In fact, this 2-point function, together with the average density, contains all the information needed to calculate the eccentricities and their variances, and we derive general model independent expressions for these quantities. The short wavelength fluctuations are shown to play no role in these calculations, except for a renormalization of the short range part of the 2-point function. As an illustration, we compare to a commonly used model of independent sources, and recover the known results of this model.

SPECTRAL PROPERTIES OF LARGE GRADUAL SOLAR ENERGETIC PARTICLE EVENTS. I. FE, O, AND SEED MATERIAL

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

Desai, M. I.; Dayeh, M. A.; Ebert, R. W.

We have surveyed ∼0.1–100 MeV nucleon{sup −1} O and Fe fluence spectra during 46 isolated, large gradual SEP events observed at ACE during solar cycles 23 and 24. Most SEP spectra are well represented by the four-parameter Band function with a normalization constant, low-energy spectral slope, high-energy spectral slope, and break energy. The O and Fe spectral slopes are similar and most spectra steepen above the break energy, probably due to common acceleration and transport processes affecting different ion species. SEP spectra above the break energies depend on the origin of the seed population; larger contributions of suprathermal flare materialmore » result in higher Fe/O ratios and flatter spectra at higher energies. SEP events with steeper O spectra at low energies and higher break energies are associated with slower coronal mass ejections (CMEs), while those associated with fast (>2000 km s{sup −1}) CMEs and ground level enhancements have harder or flatter spectra at low and high energies, and O break energies between ∼1 and 10 MeV nucleon{sup −1}. The latter events are enriched in {sup 3}He and higher-energy Fe, and have Fe spectra that rollover at significantly lower energies compared with O, probably because Fe ions with smaller Q/M ratios can escape from the distant shock more easily than O ions with larger Q/M ratios. We conclude that SEP spectral properties result from many complex and competing effects, namely Q/M-dependent scattering, shock properties, and the origin of the seed populations, all of which must be taken into account to develop a comprehensive picture of CME-driven shock acceleration of large gradual SEP events.« less

Mapping the Transmission Functions of Single-Molecule Junctions

DOE PAGES

Capozzi, Brian; Low, Jonathan Z.; Xia, Jianlong; ...

2016-06-08

Charge transport characteristics of single-molecule junctions are often governed by a transmission function that dictates the probability of electrons or holes tunneling across the junction. Here, we present a new and simple technique for measuring the transmission function of molecular junctions in the coherent tunneling limit, over an energy range of 2 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different areas exposed, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junctionmore » Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction’s transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed ab initio. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.« less

Mapping the Transmission Functions of Single-Molecule Junctions

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

Capozzi, Brian; Low, Jonathan Z.; Xia, Jianlong

Charge transport characteristics of single-molecule junctions are often governed by a transmission function that dictates the probability of electrons or holes tunneling across the junction. Here, we present a new and simple technique for measuring the transmission function of molecular junctions in the coherent tunneling limit, over an energy range of 2 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different areas exposed, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junctionmore » Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction’s transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed ab initio. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.« less

Mapping the Transmission Functions of Single-Molecule Junctions.

PubMed

Capozzi, Brian; Low, Jonathan Z; Xia, Jianlong; Liu, Zhen-Fei; Neaton, Jeffrey B; Campos, Luis M; Venkataraman, Latha

2016-06-08

Charge transport phenomena in single-molecule junctions are often dominated by tunneling, with a transmission function dictating the probability that electrons or holes tunnel through the junction. Here, we present a new and simple technique for measuring the transmission functions of molecular junctions in the coherent tunneling limit, over an energy range of 1.5 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different exposed areas, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junction Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction's transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed from first principles. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.

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

Berrondo, M.

We calculate the equilibrium configurations of a system of deuterium atoms absorbed in palladium. The interaction potential energy is taken as a sum of pair functionals including non-additive effects, which are crucial for this case. We conclude from our calculations that the most probable configuration for the deuterium in the {beta}-phase of PdD involves at least a partial occupation of the tetrahedral sites of the fcc palladium unit cell.

Survival analysis of the high energy channel of BATSE

NASA Astrophysics Data System (ADS)

Balázs, L. G.; Bagoly, Z.; Horváth, I.; Mészáros, A.

2004-06-01

We used Kaplan-Meier (KM) survival analysis to study the true distribution of high energy (F4) fluences on BATSE. The measured values were divided into two classes: A. if F4 exceeded the 3σ of the noise level we accepted the measured value as 'true event'. B. We treated 3σ as an upper bound if F4 did not exceeded it and identified those data as 'censored'. KM analysis were made for short (t90 < 2 s) and long (t90 > 2 s) bursts, separately. Comparison of the calculated probability distribution functions of the two groups indicated about an order of magnitude difference in the > 300 keV part of the energies released.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions

NASA Astrophysics Data System (ADS)

Jerke, Jonathan; Poirier, Bill

2018-03-01

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted—as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions.

PubMed

Jerke, Jonathan; Poirier, Bill

2018-03-14

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy-i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted-as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Avian collision risk models for wind energy impact assessments

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

Masden, E.A., E-mail: elizabeth.masden@uhi.ac.uk; Cook, A.S.C.P.

2016-01-15

With the increasing global development of wind energy, collision risk models (CRMs) are routinely used to assess the potential impacts of wind turbines on birds. We reviewed and compared the avian collision risk models currently available in the scientific literature, exploring aspects such as the calculation of a collision probability, inclusion of stationary components e.g. the tower, angle of approach and uncertainty. 10 models were cited in the literature and of these, all included a probability of collision of a single bird colliding with a wind turbine during passage through the rotor swept area, and the majority included a measuremore » of the number of birds at risk. 7 out of the 10 models calculated the probability of birds colliding, whilst the remainder used a constant. We identified four approaches to calculate the probability of collision and these were used by others. 6 of the 10 models were deterministic and included the most frequently used models in the UK, with only 4 including variation or uncertainty in some way, the most recent using Bayesian methods. Despite their appeal, CRMs have their limitations and can be ‘data hungry’ as well as assuming much about bird movement and behaviour. As data become available, these assumptions should be tested to ensure that CRMs are functioning to adequately answer the questions posed by the wind energy sector. - Highlights: • We highlighted ten models available to assess avian collision risk. • Only 4 of the models included variability or uncertainty. • Collision risk models have limitations and can be ‘data hungry’. • It is vital that the most appropriate model is used for a given task.« less

Modeling the frequency-dependent detective quantum efficiency of photon-counting x-ray detectors.

PubMed

Stierstorfer, Karl

2018-01-01

To find a simple model for the frequency-dependent detective quantum efficiency (DQE) of photon-counting detectors in the low flux limit. Formula for the spatial cross-talk, the noise power spectrum and the DQE of a photon-counting detector working at a given threshold are derived. Parameters are probabilities for types of events like single counts in the central pixel, double counts in the central pixel and a neighboring pixel or single count in a neighboring pixel only. These probabilities can be derived in a simple model by extensive use of Monte Carlo techniques: The Monte Carlo x-ray propagation program MOCASSIM is used to simulate the energy deposition from the x-rays in the detector material. A simple charge cloud model using Gaussian clouds of fixed width is used for the propagation of the electric charge generated by the primary interactions. Both stages are combined in a Monte Carlo simulation randomizing the location of impact which finally produces the required probabilities. The parameters of the charge cloud model are fitted to the spectral response to a polychromatic spectrum measured with our prototype detector. Based on the Monte Carlo model, the DQE of photon-counting detectors as a function of spatial frequency is calculated for various pixel sizes, photon energies, and thresholds. The frequency-dependent DQE of a photon-counting detector in the low flux limit can be described with an equation containing only a small set of probabilities as input. Estimates for the probabilities can be derived from a simple model of the detector physics. © 2017 American Association of Physicists in Medicine.

Microstructural Quantification, Property Prediction, and Stochastic Reconstruction of Heterogeneous Materials Using Limited X-Ray Tomography Data

NASA Astrophysics Data System (ADS)

Li, Hechao

An accurate knowledge of the complex microstructure of a heterogeneous material is crucial for quantitative structure-property relations establishment and its performance prediction and optimization. X-ray tomography has provided a non-destructive means for microstructure characterization in both 3D and 4D (i.e., structural evolution over time). Traditional reconstruction algorithms like filtered-back-projection (FBP) method or algebraic reconstruction techniques (ART) require huge number of tomographic projections and segmentation process before conducting microstructural quantification. This can be quite time consuming and computationally intensive. In this thesis, a novel procedure is first presented that allows one to directly extract key structural information in forms of spatial correlation functions from limited x-ray tomography data. The key component of the procedure is the computation of a "probability map", which provides the probability of an arbitrary point in the material system belonging to specific phase. The correlation functions of interest are then readily computed from the probability map. Using effective medium theory, accurate predictions of physical properties (e.g., elastic moduli) can be obtained. Secondly, a stochastic optimization procedure that enables one to accurately reconstruct material microstructure from a small number of x-ray tomographic projections (e.g., 20 - 40) is presented. Moreover, a stochastic procedure for multi-modal data fusion is proposed, where both X-ray projections and correlation functions computed from limited 2D optical images are fused to accurately reconstruct complex heterogeneous materials in 3D. This multi-modal reconstruction algorithm is proved to be able to integrate the complementary data to perform an excellent optimization procedure, which indicates its high efficiency in using limited structural information. Finally, the accuracy of the stochastic reconstruction procedure using limited X-ray projection data is ascertained by analyzing the microstructural degeneracy and the roughness of energy landscape associated with different number of projections. Ground-state degeneracy of a microstructure is found to decrease with increasing number of projections, which indicates a higher probability that the reconstructed configurations match the actual microstructure. The roughness of energy landscape can also provide information about the complexity and convergence behavior of the reconstruction for given microstructures and projection number.

Linear fitting of multi-threshold counting data with a pixel-array detector for spectral X-ray imaging

PubMed Central

Muir, Ryan D.; Pogranichney, Nicholas R.; Muir, J. Lewis; Sullivan, Shane Z.; Battaile, Kevin P.; Mulichak, Anne M.; Toth, Scott J.; Keefe, Lisa J.; Simpson, Garth J.

2014-01-01

Experiments and modeling are described to perform spectral fitting of multi-threshold counting measurements on a pixel-array detector. An analytical model was developed for describing the probability density function of detected voltage in X-ray photon-counting arrays, utilizing fractional photon counting to account for edge/corner effects from voltage plumes that spread across multiple pixels. Each pixel was mathematically calibrated by fitting the detected voltage distributions to the model at both 13.5 keV and 15.0 keV X-ray energies. The model and established pixel responses were then exploited to statistically recover images of X-ray intensity as a function of X-ray energy in a simulated multi-wavelength and multi-counting threshold experiment. PMID:25178010

Linear fitting of multi-threshold counting data with a pixel-array detector for spectral X-ray imaging.

PubMed

Muir, Ryan D; Pogranichney, Nicholas R; Muir, J Lewis; Sullivan, Shane Z; Battaile, Kevin P; Mulichak, Anne M; Toth, Scott J; Keefe, Lisa J; Simpson, Garth J

2014-09-01

Experiments and modeling are described to perform spectral fitting of multi-threshold counting measurements on a pixel-array detector. An analytical model was developed for describing the probability density function of detected voltage in X-ray photon-counting arrays, utilizing fractional photon counting to account for edge/corner effects from voltage plumes that spread across multiple pixels. Each pixel was mathematically calibrated by fitting the detected voltage distributions to the model at both 13.5 keV and 15.0 keV X-ray energies. The model and established pixel responses were then exploited to statistically recover images of X-ray intensity as a function of X-ray energy in a simulated multi-wavelength and multi-counting threshold experiment.

Stochastic sensitivity of a bistable energy model for visual perception

NASA Astrophysics Data System (ADS)

Pisarchik, Alexander N.; Bashkirtseva, Irina; Ryashko, Lev

2017-01-01

Modern trends in physiology, psychology and cognitive neuroscience suggest that noise is an essential component of brain functionality and self-organization. With adequate noise the brain as a complex dynamical system can easily access different ordered states and improve signal detection for decision-making by preventing deadlocks. Using a stochastic sensitivity function approach, we analyze how sensitive equilibrium points are to Gaussian noise in a bistable energy model often used for qualitative description of visual perception. The probability distribution of noise-induced transitions between two coexisting percepts is calculated at different noise intensity and system stability. Stochastic squeezing of the hysteresis range and its transition from positive (bistable regime) to negative (intermittency regime) are demonstrated as the noise intensity increases. The hysteresis is more sensitive to noise in the system with higher stability.

Skyrme RPA description of γ-vibrational states in rare-earth nuclei

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Kartavenko, V. G.; Kleinig, W.; Kvasil, J.; Repko, A.; Jolos, R. V.; Reinhard, P.-G.

2016-01-01

The lowest γ-vibrational states with Kπ = 2+γ in well-deformed Dy, Er and Yb isotopes are investigated within the self-consistent separable quasiparticle random-phase-approximation (QRPA) approach based on the Skyrme functional. The energies Eγ and reduced transition probabilities B(E2)γ of the states are calculated with the Skyrme force SV-mas10. We demonstrate the strong effect of the pairing blocking on the energies of γ-vibrational states. It is also shown that collectivity of γ-vibrational states is strictly determined by keeping the Nilsson selection rules in the corresponding lowest 2qp configurations.

Search for Point Sources of Ultra-High-Energy Cosmic Rays above 4.0 × 1019 eV Using a Maximum Likelihood Ratio Test

NASA Astrophysics Data System (ADS)

Abbasi, R. U.; Abu-Zayyad, T.; Amann, J. F.; Archbold, G.; Atkins, R.; Bellido, J. A.; Belov, K.; Belz, J. W.; Ben-Zvi, S. Y.; Bergman, D. R.; Boyer, J. H.; Burt, G. W.; Cao, Z.; Clay, R. W.; Connolly, B. M.; Dawson, B. R.; Deng, W.; Farrar, G. R.; Fedorova, Y.; Findlay, J.; Finley, C. B.; Hanlon, W. F.; Hoffman, C. M.; Holzscheiter, M. H.; Hughes, G. A.; Hüntemeyer, P.; Jui, C. C. H.; Kim, K.; Kirn, M. A.; Knapp, B. C.; Loh, E. C.; Maestas, M. M.; Manago, N.; Mannel, E. J.; Marek, L. J.; Martens, K.; Matthews, J. A. J.; Matthews, J. N.; O'Neill, A.; Painter, C. A.; Perera, L.; Reil, K.; Riehle, R.; Roberts, M. D.; Sasaki, M.; Schnetzer, S. R.; Seman, M.; Simpson, K. M.; Sinnis, G.; Smith, J. D.; Snow, R.; Sokolsky, P.; Song, C.; Springer, R. W.; Stokes, B. T.; Thomas, J. R.; Thomas, S. B.; Thomson, G. B.; Tupa, D.; Westerhoff, S.; Wiencke, L. R.; Zech, A.

2005-04-01

We present the results of a search for cosmic-ray point sources at energies in excess of 4.0×1019 eV in the combined data sets recorded by the Akeno Giant Air Shower Array and High Resolution Fly's Eye stereo experiments. The analysis is based on a maximum likelihood ratio test using the probability density function for each event rather than requiring an a priori choice of a fixed angular bin size. No statistically significant clustering of events consistent with a point source is found.

Non-Maxwellian electron energy probability functions in the plume of a SPT-100 Hall thruster

NASA Astrophysics Data System (ADS)

Giono, G.; Gudmundsson, J. T.; Ivchenko, N.; Mazouffre, S.; Dannenmayer, K.; Loubère, D.; Popelier, L.; Merino, M.; Olentšenko, G.

2018-01-01

We present measurements of the electron density, the effective electron temperature, the plasma potential, and the electron energy probability function (EEPF) in the plume of a 1.5 kW-class SPT-100 Hall thruster, derived from cylindrical Langmuir probe measurements. The measurements were taken on the plume axis at distances between 550 and 1550 mm from the thruster exit plane, and at different angles from the plume axis at 550 mm for three operating points of the thruster, characterized by different discharge voltages and mass flow rates. The bulk of the electron population can be approximated as a Maxwellian distribution, but the measured distributions were seen to decline faster at higher energy. The measured EEPFs were best modelled with a general EEPF with an exponent α between 1.2 and 1.5, and their axial and angular characteristics were studied for the different operating points of the thruster. As a result, the exponent α from the fitted distribution was seen to be almost constant as a function of the axial distance along the plume, as well as across the angles. However, the exponent α was seen to be affected by the mass flow rate, suggesting a possible relationship with the collision rate, especially close to the thruster exit. The ratio of the specific heats, the γ factor, between the measured plasma parameters was found to be lower than the adiabatic value of 5/3 for each of the thruster settings, indicating the existence of non-trivial kinetic heat fluxes in the near collisionless plume. These results are intended to be used as input and/or testing properties for plume expansion models in further work.

Quenching of highly vibrationally excited pyrimidine by collisions with CO2

NASA Astrophysics Data System (ADS)

Johnson, Jeremy A.; Duffin, Andrew M.; Hom, Brian J.; Jackson, Karl E.; Sevy, Eric T.

2008-02-01

Relaxation of highly vibrationally excited pyrimidine (C4N2H4) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyrimidine (E'=40635cm-1) was prepared by 248-nm excimer laser excitation, followed by rapid radiationless relaxation to the ground electronic state. The nascent rotational population distribution (J=58-80) of the 0000 ground state of CO2 resulting from collisions with hot pyrimidine was probed at short times following the excimer laser pulse. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J =58-80 of the 0000 state. Rate constants and probabilities for collisions populating these CO2 rotational states were determined. The measured energy transfer probabilities, indexed by final bath state, were resorted as a function of ΔE to create the energy transfer distribution function, P(E,E'), from E'-E˜1300-7000cm-1. P(E,E') is fitted to a single exponential and a biexponential function to determine the average energy transferred in a single collision between pyrimidine and CO2 and parameters that can be compared to previously studied systems using this technique, pyrazine/CO2, C6F6/CO2, and methylpyrazine/CO2. P(E,E') parameters for these four systems are also compared to various molecular properties of the donor molecules. Finally, P(E,E') is analyzed in the context of two models, one which suggests that the shape of P(E,E') is primarily determined by the low-frequency out-of-plane donor vibrational modes and one which suggests that the shape of P(E,E') can be determined by how the donor molecule final density of states changes with ΔE.

Using a biased qubit to probe complex systems

NASA Astrophysics Data System (ADS)

Pollock, Felix A.; Checińska, Agata; Pascazio, Saverio; Modi, Kavan

2016-09-01

Complex mesoscopic systems play increasingly important roles in modern science, from understanding biological functions at the molecular level to designing solid-state information processing devices. The operation of these systems typically depends on their energetic structure, yet probing their energy landscape can be extremely challenging; they have many degrees of freedom, which may be hard to isolate and measure independently. Here, we show that a qubit (a two-level quantum system) with a biased energy splitting can directly probe the spectral properties of a complex system, without knowledge of how they couple. Our work is based on the completely positive and trace-preserving map formalism, which treats any unknown dynamics as a "black-box" process. This black box contains information about the system with which the probe interacts, which we access by measuring the survival probability of the initial state of the probe as function of the energy splitting and the process time. Fourier transforming the results yields the energy spectrum of the complex system. Without making assumptions about the strength or form of its coupling, our probe could determine aspects of a complex molecule's energy landscape as well as, in many cases, test for coherent superposition of its energy eigenstates.

Statistical measurement of the gamma-ray source-count distribution as a function of energy

NASA Astrophysics Data System (ADS)

Zechlin, H.-S.; Cuoco, A.; Donato, F.; Fornengo, N.; Regis, M.

2017-01-01

Photon counts statistics have recently been proven to provide a sensitive observable for characterizing gamma-ray source populations and for measuring the composition of the gamma-ray sky. In this work, we generalize the use of the standard 1-point probability distribution function (1pPDF) to decompose the high-latitude gamma-ray emission observed with Fermi-LAT into: (i) point-source contributions, (ii) the Galactic foreground contribution, and (iii) a diffuse isotropic background contribution. We analyze gamma-ray data in five adjacent energy bands between 1 and 171 GeV. We measure the source-count distribution dN/dS as a function of energy, and demonstrate that our results extend current measurements from source catalogs to the regime of so far undetected sources. Our method improves the sensitivity for resolving point-source populations by about one order of magnitude in flux. The dN/dS distribution as a function of flux is found to be compatible with a broken power law. We derive upper limits on further possible breaks as well as the angular power of unresolved sources. We discuss the composition of the gamma-ray sky and capabilities of the 1pPDF method.

Theoretical searches and spectral computations of preferred conformations of various absolute configurations for a cyclodipeptide, cordycedipeptide A from the culture liquid of Cordyceps sinensis.

PubMed

Mang, Chao-Yong; Liu, Cai-Ping; Liu, Guang-Ming; Jiang, Bei; Lan, Hai; Wu, Ke-Chen; Yan, Ya; Li, Hai-Fei; Yang, Ming-Hui; Zhao, Yu

2015-02-05

A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band. Copyright © 2014 Elsevier B.V. All rights reserved.

Activated adsorption of methane on clean and oxygen-modified Pt?111? and Pd?110?

NASA Astrophysics Data System (ADS)

Valden, M.; Pere, J.; Hirsimäki, M.; Suhonen, S.; Pessa, M.

1997-04-01

Activated adsorption of CH 4 on clean and oxygen modified Pt{111} and Pd{110} has been studied using molecular beam surface scattering. The absolute dissociation probability of CH 4 was measured as a function of the incident normal energy ( E) and the surface temperature ( Ts). The results from clean Pt{111} and Pd{110} are consistent with a direct dissociation mechanism. The dissociative chemisorption dynamics of CH 4 is addressed by using quantum mechanical and statistical models. The influence of adsorbed oxygen on the dissociative adsorption of CH 4 on both Pt{111} and Pd{110} shows that the dissociation probability decreases linearly with increasing oxygen coverage.

Spectroscopic analysis of transition state energy levels - Bending-rotational spectrum and lifetime analysis of H3 quasibound states

NASA Technical Reports Server (NTRS)

Zhao, Meishan; Mladenovic, Mirjana; Truhlar, Donald G.; Schwenke, David W.; Sharafeddin, Omar

1989-01-01

Converged quantum mechanical calculations of scattering matrices and transition probabilities are reported for the reaction of H with H2 with total angular momentum 0, 1, and 4 as functions of total energy in the range 0.85-1.15 eV on an accurate potential energy surface. The resonance structure is illustrated with Argand diagrams. State-to-state reactive collision delay times and lifetimes are presented. For J = 0, 1, and 4, the lowest-energy H3 resonance is at total energies of 0.983, 0.985, and 1.01 eV, respectively, with lifetimes of about 16-17 fs. For J = 1 and 4 there is a higher-energy resonance at 1.10-1.11 eV. For J = 1 the lifetime is about 4 fs and for J = 4 it is about 1 fs.

Polymorphisms of the FTO gene are associated with variation in energy intake, but not energy expenditure.

PubMed

Speakman, John R; Rance, Kellie A; Johnstone, Alexandra M

2008-08-01

The FTO gene has significant polymorphic variation associated with obesity, but its function is unknown. We screened a population of 150 whites (103F/47M) resident in NE Scotland, United Kingdom, for variants of the FTO gene and linked these to phenotypic variation in their energy expenditure (basal metabolic rate (BMR) and maximal oxygen consumption VO(2)max) and energy intake. There was no significant association between the FTO genotype and BMR or VO(2)max. The FTO genotype was significantly associated (P = 0.024) with variation in energy intake, with average daily intake being 9.0 MJ for the wild-type TT genotype and 10.2 and 9.5 MJ for the "at risk" AT and AA genotypes, respectively. Adjusting intake for BMR did not remove the significance (P = 0.043). FTO genotype probably affects obesity via effects on food intake rather than energy expenditure.

Photoelectron Spectroscopy and Density Functional Theory Studies of Iron Sulfur (FeS)m- (m = 2-8) Cluster Anions: Coexisting Multiple Spin States.

PubMed

Yin, Shi; Bernstein, Elliot R

2017-10-05

Iron sulfur cluster anions (FeS) m - (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS) m - (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertical detachment energy (VDE) values. Many spin states lie within 0.5 eV of the ground spin state for the larger (FeS) m - (m ≥ 4) clusters. Theoretical VDEs of these low lying spin states are in good agreement with the experimental VDE values. Therefore, multiple spin states of each of these iron sulfur cluster anions probably coexist under the current experimental conditions. Such available multiple spin states must be considered when evaluating the properties and behavior of these iron sulfur clusters in real chemical and biological systems. The experimental first VDEs of (FeS) m - (m = 1-8) clusters are observed to change with the cluster size (number m). The first VDE trends noted can be related to the different properties of the highest singly occupied molecular orbitals (NBO, HSOMOs) of each cluster anion. The changing nature of the NBO/HSOMO of these (FeS) m - (m = 1-8) clusters from a p orbital on S, to a d orbital on Fe, and to an Fe-Fe bonding orbital is probably responsible for the observed increasing trend for their first VDEs with respect to m.

A Local-Realistic Model of Quantum Mechanics Based on a Discrete Spacetime

NASA Astrophysics Data System (ADS)

Sciarretta, Antonio

2018-01-01

This paper presents a realistic, stochastic, and local model that reproduces nonrelativistic quantum mechanics (QM) results without using its mathematical formulation. The proposed model only uses integer-valued quantities and operations on probabilities, in particular assuming a discrete spacetime under the form of a Euclidean lattice. Individual (spinless) particle trajectories are described as random walks. Transition probabilities are simple functions of a few quantities that are either randomly associated to the particles during their preparation, or stored in the lattice nodes they visit during the walk. QM predictions are retrieved as probability distributions of similarly-prepared ensembles of particles. The scenarios considered to assess the model comprise of free particle, constant external force, harmonic oscillator, particle in a box, the Delta potential, particle on a ring, particle on a sphere and include quantization of energy levels and angular momentum, as well as momentum entanglement.

Toward a comprehensive theory for the sweeping of trapped radiation by inert orbiting matter

NASA Technical Reports Server (NTRS)

Fillius, Walker

1988-01-01

There is a need to calculate loss rates when trapped Van Allen radiation encounters inert orbiting material such as planetary rings and satellites. An analytic expression for the probability of a hit in a bounce encounter is available for all cases where the absorber is spherical and the particles are gyrotropically distributed on a cylindrical flux tube. The hit probability is a function of the particle's pitch angle, the size of the absorber, and the distance between flux tube and absorber, when distances are scaled to the gyroradius of a particle moving perpendicular to the magnetic field. Using this expression, hit probabilities have been computed in drift encounters for all regimes of particle energies and absorber sizes. This technique generalizes the approach to sweeping lifetimes, and is particularly suitable for attacking the inverse problem, where one is given a sweeping signature and wants to deduce the properties of the absorber(s).

Surface states and annihilation characteristics of positrons trapped at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-06-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Oxidation of the Cu(100) surface has been studied by performing an ab-initio investigation of the stability and electronic structure of the Cu(100) missing row reconstructed surface at various on-surface and subsurface oxygen coverages ranging from 0.5 to 1.5 monolayers using density functional theory (DFT). All studied structures have been found to be energetically more favorable as compared to structures formed by purely on-surface oxygen adsorption. The observed decrease in the positron work function when oxygen atoms occupy on-surface and subsurface sites has been attributed to a significant charge redistribution within the first two layers, buckling effects within each layer and an interlayer expansion. The computed positron binding energy, positron surface state wave function, and annihilation probabilities of the surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). The results presented provide an explanation for the changes observed in the probability of annihilation of surface trapped positrons with Cu 3p core-level electrons as a function of annealing temperature.

Distribution of distances between DNA barcode labels in nanochannels close to the persistence length

NASA Astrophysics Data System (ADS)

Reinhart, Wesley F.; Reifenberger, Jeff G.; Gupta, Damini; Muralidhar, Abhiram; Sheats, Julian; Cao, Han; Dorfman, Kevin D.

2015-02-01

We obtained experimental extension data for barcoded E. coli genomic DNA molecules confined in nanochannels from 40 nm to 51 nm in width. The resulting data set consists of 1 627 779 measurements of the distance between fluorescent probes on 25 407 individual molecules. The probability density for the extension between labels is negatively skewed, and the magnitude of the skewness is relatively insensitive to the distance between labels. The two Odijk theories for DNA confinement bracket the mean extension and its variance, consistent with the scaling arguments underlying the theories. We also find that a harmonic approximation to the free energy, obtained directly from the probability density for the distance between barcode labels, leads to substantial quantitative error in the variance of the extension data. These results suggest that a theory for DNA confinement in such channels must account for the anharmonic nature of the free energy as a function of chain extension.

Activated recombinative desorption: A potential component in mechanisms of spacecraft glow

NASA Technical Reports Server (NTRS)

Cross, J. B.

1985-01-01

The concept of activated recombination of atomic species on surfaces can explain the production of vibrationally and translationally excited desorbed molecular species. Equilibrium statistical mechanics predicts that the molecular quantum state distributions of desorbing molecules is a function of surface temperature only when the adsorption probability is unity and independent of initial collision conditions. In most cases, the adsorption probability is dependent upon initial conditions such as collision energy or internal quantum state distribution of impinging molecules. From detailed balance, such dynamical behavior is reflected in the internal quantum state distribution of the desorbing molecule. This concept, activated recombinative desorption, may offer a common thread in proposed mechanisms of spacecraft glow. Using molecular beam techniques and equipment available at Los Alamos, which includes a high translational energy 0-atom beam source, mass spectrometric detection of desorbed species, chemiluminescence/laser induced fluorescence detection of electronic and vibrationally excited reaction products, and Auger detection of surface adsorbed reaction products, a fundamental study of the gas surface chemistry underlying the glow process is proposed.

Probability density function characterization for aggregated large-scale wind power based on Weibull mixtures

DOE PAGES

Gomez-Lazaro, Emilio; Bueso, Maria C.; Kessler, Mathieu; ...

2016-02-02

Here, the Weibull probability distribution has been widely applied to characterize wind speeds for wind energy resources. Wind power generation modeling is different, however, due in particular to power curve limitations, wind turbine control methods, and transmission system operation requirements. These differences are even greater for aggregated wind power generation in power systems with high wind penetration. Consequently, models based on one-Weibull component can provide poor characterizations for aggregated wind power generation. With this aim, the present paper focuses on discussing Weibull mixtures to characterize the probability density function (PDF) for aggregated wind power generation. PDFs of wind power datamore » are firstly classified attending to hourly and seasonal patterns. The selection of the number of components in the mixture is analyzed through two well-known different criteria: the Akaike information criterion (AIC) and the Bayesian information criterion (BIC). Finally, the optimal number of Weibull components for maximum likelihood is explored for the defined patterns, including the estimated weight, scale, and shape parameters. Results show that multi-Weibull models are more suitable to characterize aggregated wind power data due to the impact of distributed generation, variety of wind speed values and wind power curtailment.« less

A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

NASA Astrophysics Data System (ADS)

Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

2016-11-01

Gas-grain and gas-phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas-grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H2) in the ISM is the prototypical example of a gas-grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5-400 K] across seven different temperatures of dust grains [10-70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99-0.22.

Wireless Sensor Network Metrics for Real-Time Systems

DTIC Science & Technology

2009-05-20

to compute the probability of end-to-end packet delivery as a function of latency, the expected radio energy consumption on the nodes from relaying... schedules for WSNs. Particularly, we focus on the impact scheduling has on path diversity, using short repeating schedules and Greedy Maximal Matching...a greedy algorithm for constructing a mesh routing topology. Finally, we study the implications of using distributed scheduling schemes to generate

Preserved pontine glucose metabolism in Alzheimer disease: A reference region for functional brain image (PET) analysis

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

Minoshima, Satoshi; Frey, K.A.; Foster, N.L.

1995-07-01

Our goal was to examine regional preservation of energy metabolism in Alzheimer disease (AD) and to evaluate effects of PET data normalization to reference regions. Regional metabolic rates in the pons, thalamus, putamen, sensorimotor cortex, visual cortex, and cerebellum (reference regions) were determined stereotaxically and examined in 37 patients with probable AD and 22 normal controls based on quantitative {sup 18}FDG-PET measurements. Following normalization of metabolic rates of the parietotemporal association cortex and whole brain to each reference region, distinctions of the two groups were assessed. The pons showed the best preservation of glucose metabolism in AD. Other reference regionsmore » showed relatively preserved metabolism compared with the parietotemporal association cortex and whole brain, but had significant metabolic reduction. Data normalization to the pons not only enhanced statistical significance of metabolic reduction in the parietotemporal association cortex, but also preserved the presence of global cerebral metabolic reduction indicated in analysis of the quantitative data. Energy metabolism in the pons in probable AD is well preserved. The pons is a reliable reference for data normalization and will enhance diagnostic accuracy and efficiency of quantitative and nonquantitative functional brain imaging. 39 refs., 2 figs., 3 tabs.« less

Cell survival fraction estimation based on the probability densities of domain and cell nucleus specific energies using improved microdosimetric kinetic models.

PubMed

Sato, Tatsuhiko; Furusawa, Yoshiya

2012-10-01

Estimation of the survival fractions of cells irradiated with various particles over a wide linear energy transfer (LET) range is of great importance in the treatment planning of charged-particle therapy. Two computational models were developed for estimating survival fractions based on the concept of the microdosimetric kinetic model. They were designated as the double-stochastic microdosimetric kinetic and stochastic microdosimetric kinetic models. The former model takes into account the stochastic natures of both domain and cell nucleus specific energies, whereas the latter model represents the stochastic nature of domain specific energy by its approximated mean value and variance to reduce the computational time. The probability densities of the domain and cell nucleus specific energies are the fundamental quantities for expressing survival fractions in these models. These densities are calculated using the microdosimetric and LET-estimator functions implemented in the Particle and Heavy Ion Transport code System (PHITS) in combination with the convolution or database method. Both the double-stochastic microdosimetric kinetic and stochastic microdosimetric kinetic models can reproduce the measured survival fractions for high-LET and high-dose irradiations, whereas a previously proposed microdosimetric kinetic model predicts lower values for these fractions, mainly due to intrinsic ignorance of the stochastic nature of cell nucleus specific energies in the calculation. The models we developed should contribute to a better understanding of the mechanism of cell inactivation, as well as improve the accuracy of treatment planning of charged-particle therapy.

Double ionization of He(1[ital s][sup 2]) and He(1[ital s]2[ital s] [sup 3][ital S]) by a single high-energy photon

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

Teng, Z.; Shakeshaft, R.

1994-05-01

We have calculated the energy and angular distributions for double ionization of He(1[ital s][sup 2]) and He(1[ital s]2[ital s] [sup 3][ital S]) by one photon, over a range of photon energies up to a few keV. The calculations were based on using a fairly accurate initial-state wave function, determined so as to exactly satisfy the Kato cusp conditions, and a final-state wave function which is a product of three Coulomb wave functions modified by a short-range correction term. There are at least three different mechanisms for double ionization, and each one leaves a mark on the angular distribution. When themore » energies of the two electrons are equal, the contribution of each mechanism to the angular asymmetry parameter can be estimated on theoretical grounds; we compare these estimates with the calculated results to give a further indication of the roles of the various mechanisms. Concerning the shapes of the energy and angular distributions, we find significant differences between double ionization of singlet and triplet helium; in particular, the probability for one high-energy photon to eject two equal-energy electrons from triplet helium nearly vanishes owing to the Pauli exclusion principle and to interference effects resulting from antisymmetrization. In two appendixes we present some details of the integration involved in the calculations.« less

Equilibrium Fluctuation Relations for Voltage Coupling in Membrane Proteins

PubMed Central

Kim, Ilsoo; Warshel, Arieh

2015-01-01

A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the reaction coordinate of “voltage coupling”, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference at zero membrane potential (i.e., between the two “non-equilibrium” conformational states) is shown to be equivalent to the free energy difference between the two “equilibrium” conformational states along the one-dimensional reaction coordinate of voltage coupling. Furthermore, the requirement that the application of linear response approximation to the free energy functions (free energies) of voltage coupling should satisfy the general free energy relations, yields a novel expression for the gating charge in terms of other experimentally measurable quantities. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the movement of a unit charge within the membrane under the influence of an external potential, using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus–type voltage dependent free energy parabolas for the two conformational states, which allow for quantitative estimations of an equilibrium free energy difference, a free energy of barrier, and the voltage dependency of channel activation (Q-V curve) for the unit charge movement. In addition, our analysis offers a quantitative rationale for the correlation between the free energy landscapes (parabolas) and the Q-V curve, upon site-directed mutagenesis or drug binding. Taken together, by introducing the voltage coupling as a reaction coordinate of energy gab, the present theory offers a firm physical foundation from the equilibrium theory of statistical mechanics for the thermodynamic models of voltage activation in voltage-sensitive membrane proteins. This formulation also provides a powerful bridge between the CG model and the conventional macroscopic treatments, offering an intuitive and quantitative framework for a better understating of the structure-function correlations of voltage gating in ion channels as well as electrogenic phenomena in ion pumps and transporters. PMID:26290960

An iterative algorithm for determining depth profiles of collection probability by electron-beam-induced current

NASA Astrophysics Data System (ADS)

Konovalov, Igor; Breitenstein, Otwin

2001-01-01

An iterative algorithm for the derivation of depth profiles of the minority carrier collection probability in a semiconductor with or without a coating on the top is presented using energy-resolved electron-beam-induced current measurements in planar geometry. The calculation is based on the depth-dose function of Everhart and Hoff (Everhart T E and Hoff P H 1971 J. Appl. Phys. 42 5837) and on the penetration-range function of Kanaya and Okayama (Kanaya K and Okayama S 1972 J. Phys. D: Appl. Phys. 5 43) or on that of Fitting (Fitting H-J 1974 Phys. Status Solidi/ a 26 525). It can also be performed with any other depth-dose functions. Using this algorithm does not require us to make any assumptions on the shape of the collection profile within the depth of interest. The influence of an absorbing top contact and/or a limited thickness of the semiconductor layer appear in the result, but can also be taken explicitly into account. Examples using silicon and CIS solar cells as well as a GaAs LED are presented.

Photoelectron Energy Loss in Al(002) Revisited: Retrieval of the Single Plasmon Loss Energy Distribution by a Fourier Transform Method

NASA Astrophysics Data System (ADS)

Santana, Victor Mancir da Silva; David, Denis; de Almeida, Jailton Souza; Godet, Christian

2018-06-01

A Fourier transform (FT) algorithm is proposed to retrieve the energy loss function (ELF) of solid surfaces from experimental X-ray photoelectron spectra. The intensity measured over a broad energy range towards lower kinetic energies results from convolution of four spectral distributions: photoemission line shape, multiple plasmon loss probability, X-ray source line structure and Gaussian broadening of the photoelectron analyzer. The FT of the measured XPS spectrum, including the zero-loss peak and all inelastic scattering mechanisms, being a mathematical function of the respective FT of X-ray source, photoemission line shape, multiple plasmon loss function, and Gaussian broadening of the photoelectron analyzer, the proposed algorithm gives straightforward access to the bulk ELF and effective dielectric function of the solid, assuming identical ELF for intrinsic and extrinsic plasmon excitations. This method is applied to aluminum single crystal Al(002) where the photoemission line shape has been computed accurately beyond the Doniach-Sunjic approximation using the Mahan-Wertheim-Citrin approach which takes into account the density of states near the Fermi level; the only adjustable parameters are the singularity index and the broadening energy D (inverse hole lifetime). After correction for surface plasmon excitations, the q-averaged bulk loss function, q , of Al(002) differs from the optical value Im[- 1 / ɛ( E, q = 0)] and is well described by the Lindhard-Mermin dispersion relation. A quality criterion of the inversion algorithm is given by the capability of observing weak interband transitions close to the zero-loss peak, namely at 0.65 and 1.65 eV in ɛ( E, q) as found in optical spectra and ab initio calculations of aluminum.

Photoelectron Energy Loss in Al(002) Revisited: Retrieval of the Single Plasmon Loss Energy Distribution by a Fourier Transform Method

NASA Astrophysics Data System (ADS)

Santana, Victor Mancir da Silva; David, Denis; de Almeida, Jailton Souza; Godet, Christian

2018-04-01

A Fourier transform (FT) algorithm is proposed to retrieve the energy loss function (ELF) of solid surfaces from experimental X-ray photoelectron spectra. The intensity measured over a broad energy range towards lower kinetic energies results from convolution of four spectral distributions: photoemission line shape, multiple plasmon loss probability, X-ray source line structure and Gaussian broadening of the photoelectron analyzer. The FT of the measured XPS spectrum, including the zero-loss peak and all inelastic scattering mechanisms, being a mathematical function of the respective FT of X-ray source, photoemission line shape, multiple plasmon loss function, and Gaussian broadening of the photoelectron analyzer, the proposed algorithm gives straightforward access to the bulk ELF and effective dielectric function of the solid, assuming identical ELF for intrinsic and extrinsic plasmon excitations. This method is applied to aluminum single crystal Al(002) where the photoemission line shape has been computed accurately beyond the Doniach-Sunjic approximation using the Mahan-Wertheim-Citrin approach which takes into account the density of states near the Fermi level; the only adjustable parameters are the singularity index and the broadening energy D (inverse hole lifetime). After correction for surface plasmon excitations, the q-averaged bulk loss function, q , of Al(002) differs from the optical value Im[- 1 / ɛ(E, q = 0)] and is well described by the Lindhard-Mermin dispersion relation. A quality criterion of the inversion algorithm is given by the capability of observing weak interband transitions close to the zero-loss peak, namely at 0.65 and 1.65 eV in ɛ(E, q) as found in optical spectra and ab initio calculations of aluminum.

Probability Density Functions of the Solar Wind Driver of the Magnetopshere-Ionosphere System

NASA Astrophysics Data System (ADS)

Horton, W.; Mays, M. L.

2007-12-01

The solar-wind driven magnetosphere-ionosphere system is a complex dynamical system in that it exhibits (1) sensitivity to initial conditions; (2) multiple space-time scales; (3) bifurcation sequences with hysteresis in transitions between attractors; and (4) noncompositionality. This system is modeled by WINDMI--a network of eight coupled ordinary differential equations which describe the transfer of power from the solar wind through the geomagnetic tail, the ionosphere, and ring current in the system. The model captures both storm activity from the plasma ring current energy, which yields a model Dst index result, and substorm activity from the region 1 field aligned current, yielding model AL and AU results. The input to the model is the solar wind driving voltage calculated from ACE solar wind parameter data, which has a regular coherent component and broad-band turbulent component. Cross correlation functions of the input-output data time series are computed and the conditional probability density function for the occurrence of substorms given earlier IMF conditions are derived. The model shows a high probability of substorms for solar activity that contains a coherent, rotating IMF with magnetic cloud features. For a theoretical model of the imprint of solar convection on the solar wind we have used the Lorenz attractor (Horton et al., PoP, 1999, doi:10.10631.873683) as a solar wind driver. The work is supported by NSF grant ATM-0638480.

The Renner effect in triatomic molecules with application to CH+, MgNC and NH2.

PubMed

Jensen, Per; Odaka, Tina Erica; Kraemer, W P; Hirano, Tsuneo; Bunker, P R

2002-03-01

We have developed a computational procedure, based on the variational method, for the calculation of the rovibronic energies of a triatomic molecule in an electronic state that become degenerate at the linear nuclear configuration. In such an electronic state the coupling caused by the electronic orbital angular momentum is very significant and it is called the Renner effect. We include it, and the effect of spin-orbit coupling, in our program. We have developed the procedure to the point where spectral line intensities can be calculated so that absorption and emission spectra can be simulated. In order to gain insight into the nature of the eigenfunctions, we have introduced and calculated the overall bending probability density function f(p) of the states. By projecting the eigenfunctions onto the Born-Oppenheimer basis, we have determined the probability density functions f+(rho) and f-(rho) associated with the individual Born-Oppenheimer states phi(-)elec and phi(+)elec. At a given temperature the Boltzmann averaged value of the f(p) over all the eigenstates gives the bending probability distribution function F(rho), and this can be related to the result of a Coulomb Explosion Imaging (CEI) experiment. We review our work and apply it to the molecules CH2+, MgNC and NH2, all of which are of astrophysical interest.

Doppler Temperature Coefficient Calculations Using Adjoint-Weighted Tallies and Continuous Energy Cross Sections in MCNP6

NASA Astrophysics Data System (ADS)

Gonzales, Matthew Alejandro

The calculation of the thermal neutron Doppler temperature reactivity feedback co-efficient, a key parameter in the design and safe operation of advanced reactors, using first order perturbation theory in continuous energy Monte Carlo codes is challenging as the continuous energy adjoint flux is not readily available. Traditional approaches of obtaining the adjoint flux attempt to invert the random walk process as well as require data corresponding to all temperatures and their respective temperature derivatives within the system in order to accurately calculate the Doppler temperature feedback. A new method has been developed using adjoint-weighted tallies and On-The-Fly (OTF) generated continuous energy cross sections within the Monte Carlo N-Particle (MCNP6) transport code. The adjoint-weighted tallies are generated during the continuous energy k-eigenvalue Monte Carlo calculation. The weighting is based upon the iterated fission probability interpretation of the adjoint flux, which is the steady state population in a critical nuclear reactor caused by a neutron introduced at that point in phase space. The adjoint-weighted tallies are produced in a forward calculation and do not require an inversion of the random walk. The OTF cross section database uses a high order functional expansion between points on a user-defined energy-temperature mesh in which the coefficients with respect to a polynomial fitting in temperature are stored. The coefficients of the fits are generated before run- time and called upon during the simulation to produce cross sections at any given energy and temperature. The polynomial form of the OTF cross sections allows the possibility of obtaining temperature derivatives of the cross sections on-the-fly. The use of Monte Carlo sampling of adjoint-weighted tallies and the capability of computing derivatives of continuous energy cross sections with respect to temperature are used to calculate the Doppler temperature coefficient in a research version of MCNP6. Temperature feedback results from the cross sections themselves, changes in the probability density functions, as well as changes in the density of the materials. The focus of this work is specific to the Doppler temperature feedback which result from Doppler broadening of cross sections as well as changes in the probability density function within the scattering kernel. This method is compared against published results using Mosteller's numerical benchmark to show accurate evaluations of the Doppler temperature coefficient, fuel assembly calculations, and a benchmark solution based on the heavy gas model for free-gas elastic scattering. An infinite medium benchmark for neutron free gas elastic scattering for large scattering ratios and constant absorption cross section has been developed using the heavy gas model. An exact closed form solution for the neutron energy spectrum is obtained in terms of the confluent hypergeometric function and compared against spectra for the free gas scattering model in MCNP6. Results show a quick increase in convergence of the analytic energy spectrum to the MCNP6 code with increasing target size, showing absolute relative differences of less than 5% for neutrons scattering with carbon. The analytic solution has been generalized to accommodate piecewise constant in energy absorption cross section to produce temperature feedback. Results reinforce the constraints in which heavy gas theory may be applied resulting in a significant target size to accommodate increasing cross section structure. The energy dependent piecewise constant cross section heavy gas model was used to produce a benchmark calculation of the Doppler temperature coefficient to show accurate calculations when using the adjoint-weighted method. Results show the Doppler temperature coefficient using adjoint weighting and cross section derivatives accurately obtains the correct solution within statistics as well as reduce computer runtimes by a factor of 50.

Low-energy particle experiments-electron analyzer (LEPe) onboard the Arase spacecraft

NASA Astrophysics Data System (ADS)

Kazama, Yoichi; Wang, Bo-Jhou; Wang, Shiang-Yu; Ho, Paul T. P.; Tam, Sunny W. Y.; Chang, Tzu-Fang; Chiang, Chih-Yu; Asamura, Kazushi

2017-12-01

In this report, we describe the low-energy electron instrument LEPe (low-energy particle experiments-electron analyzer) onboard the Arase (ERG) spacecraft. The instrument measures a three-dimensional distribution function of electrons with energies of ˜ 19 eV-19 keV. Electrons in this energy range dominate in the inner magnetosphere, and measurement of such electrons is important in terms of understanding the magnetospheric dynamics and wave-particle interaction. The instrument employs a toroidal tophat electrostatic energy analyzer with a passive 6-mm aluminum shield. To minimize background radiation effects, the analyzer has a background channel, which monitors counts produced by background radiation. Background counts are then subtracted from measured counts. Electronic components are radiation tolerant, and 5-mm-thick shielding of the electronics housing ensures that the total dose is less than 100 kRad for the one-year nominal mission lifetime. The first in-space measurement test was done on February 12, 2017, showing that the instrument functions well. On February 27, the first all-instrument run test was done, and the LEPe instrument measured an energy dispersion event probably related to a substorm injection occurring immediately before the instrument turn-on. These initial results indicate that the instrument works fine in space, and the measurement performance is good for science purposes.[Figure not available: see fulltext.

Increasing power-law range in avalanche amplitude and energy distributions

NASA Astrophysics Data System (ADS)

Navas-Portella, Víctor; Serra, Isabel; Corral, Álvaro; Vives, Eduard

2018-02-01

Power-law-type probability density functions spanning several orders of magnitude are found for different avalanche properties. We propose a methodology to overcome empirical constraints that limit the range of truncated power-law distributions. By considering catalogs of events that cover different observation windows, the maximum likelihood estimation of a global power-law exponent is computed. This methodology is applied to amplitude and energy distributions of acoustic emission avalanches in failure-under-compression experiments of a nanoporous silica glass, finding in some cases global exponents in an unprecedented broad range: 4.5 decades for amplitudes and 9.5 decades for energies. In the latter case, however, strict statistical analysis suggests experimental limitations might alter the power-law behavior.

Increasing power-law range in avalanche amplitude and energy distributions.

PubMed

Navas-Portella, Víctor; Serra, Isabel; Corral, Álvaro; Vives, Eduard

2018-02-01

Power-law-type probability density functions spanning several orders of magnitude are found for different avalanche properties. We propose a methodology to overcome empirical constraints that limit the range of truncated power-law distributions. By considering catalogs of events that cover different observation windows, the maximum likelihood estimation of a global power-law exponent is computed. This methodology is applied to amplitude and energy distributions of acoustic emission avalanches in failure-under-compression experiments of a nanoporous silica glass, finding in some cases global exponents in an unprecedented broad range: 4.5 decades for amplitudes and 9.5 decades for energies. In the latter case, however, strict statistical analysis suggests experimental limitations might alter the power-law behavior.

Reliability Estimation of Parameters of Helical Wind Turbine with Vertical Axis

PubMed Central

Dumitrascu, Adela-Eliza; Lepadatescu, Badea; Dumitrascu, Dorin-Ion; Nedelcu, Anisor; Ciobanu, Doina Valentina

2015-01-01

Due to the prolonged use of wind turbines they must be characterized by high reliability. This can be achieved through a rigorous design, appropriate simulation and testing, and proper construction. The reliability prediction and analysis of these systems will lead to identifying the critical components, increasing the operating time, minimizing failure rate, and minimizing maintenance costs. To estimate the produced energy by the wind turbine, an evaluation approach based on the Monte Carlo simulation model is developed which enables us to estimate the probability of minimum and maximum parameters. In our simulation process we used triangular distributions. The analysis of simulation results has been focused on the interpretation of the relative frequency histograms and cumulative distribution curve (ogive diagram), which indicates the probability of obtaining the daily or annual energy output depending on wind speed. The experimental researches consist in estimation of the reliability and unreliability functions and hazard rate of the helical vertical axis wind turbine designed and patented to climatic conditions for Romanian regions. Also, the variation of power produced for different wind speeds, the Weibull distribution of wind probability, and the power generated were determined. The analysis of experimental results indicates that this type of wind turbine is efficient at low wind speed. PMID:26167524

Reliability Estimation of Parameters of Helical Wind Turbine with Vertical Axis.

PubMed

Dumitrascu, Adela-Eliza; Lepadatescu, Badea; Dumitrascu, Dorin-Ion; Nedelcu, Anisor; Ciobanu, Doina Valentina

2015-01-01

Due to the prolonged use of wind turbines they must be characterized by high reliability. This can be achieved through a rigorous design, appropriate simulation and testing, and proper construction. The reliability prediction and analysis of these systems will lead to identifying the critical components, increasing the operating time, minimizing failure rate, and minimizing maintenance costs. To estimate the produced energy by the wind turbine, an evaluation approach based on the Monte Carlo simulation model is developed which enables us to estimate the probability of minimum and maximum parameters. In our simulation process we used triangular distributions. The analysis of simulation results has been focused on the interpretation of the relative frequency histograms and cumulative distribution curve (ogive diagram), which indicates the probability of obtaining the daily or annual energy output depending on wind speed. The experimental researches consist in estimation of the reliability and unreliability functions and hazard rate of the helical vertical axis wind turbine designed and patented to climatic conditions for Romanian regions. Also, the variation of power produced for different wind speeds, the Weibull distribution of wind probability, and the power generated were determined. The analysis of experimental results indicates that this type of wind turbine is efficient at low wind speed.

Energy levels and radiative rates for Ne-like ions from Cu to Ga

NASA Astrophysics Data System (ADS)

Singh, Narendra; Aggarwal, Sunny

2017-11-01

Energy levels, lifetimes and wave function compositions are computed for 127 fine structural levels in Ne-like ions (Z=29{-}31). Configuration interaction has been included among 51 configurations (generating 1016 levels) and multiconfigurational Dirac-Fock method is used to generate the wave functions. Similar calculations have also been performed using the fully relativistic flexible atomic code (FAC). Transition wavelength, oscillator strength, transition probabilities and line strength are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1) and magnetic quadrupole (M2) transitions from the ground level. We compared our calculated results with the available data in the literature. The calculated results are found to be in close agreement with the previous results. Further, we predict some new atomic data which may be important for plasma diagnostics.

Using optimal transport theory to estimate transition probabilities in metapopulation dynamics

USGS Publications Warehouse

Nichols, Jonathan M.; Spendelow, Jeffrey A.; Nichols, James D.

2017-01-01

This work considers the estimation of transition probabilities associated with populations moving among multiple spatial locations based on numbers of individuals at each location at two points in time. The problem is generally underdetermined as there exists an extremely large number of ways in which individuals can move from one set of locations to another. A unique solution therefore requires a constraint. The theory of optimal transport provides such a constraint in the form of a cost function, to be minimized in expectation over the space of possible transition matrices. We demonstrate the optimal transport approach on marked bird data and compare to the probabilities obtained via maximum likelihood estimation based on marked individuals. It is shown that by choosing the squared Euclidean distance as the cost, the estimated transition probabilities compare favorably to those obtained via maximum likelihood with marked individuals. Other implications of this cost are discussed, including the ability to accurately interpolate the population's spatial distribution at unobserved points in time and the more general relationship between the cost and minimum transport energy.

Probabilistic approach to lysozyme crystal nucleation kinetics.

PubMed

Dimitrov, Ivaylo L; Hodzhaoglu, Feyzim V; Koleva, Dobryana P

2015-09-01

Nucleation of lysozyme crystals in quiescent solutions at a regime of progressive nucleation is investigated under an optical microscope at conditions of constant supersaturation. A method based on the stochastic nature of crystal nucleation and using discrete time sampling of small solution volumes for the presence or absence of detectable crystals is developed. It allows probabilities for crystal detection to be experimentally estimated. One hundred single samplings were used for each probability determination for 18 time intervals and six lysozyme concentrations. Fitting of a particular probability function to experimentally obtained data made possible the direct evaluation of stationary rates for lysozyme crystal nucleation, the time for growth of supernuclei to a detectable size and probability distribution of nucleation times. Obtained stationary nucleation rates were then used for the calculation of other nucleation parameters, such as the kinetic nucleation factor, nucleus size, work for nucleus formation and effective specific surface energy of the nucleus. The experimental method itself is simple and adaptable and can be used for crystal nucleation studies of arbitrary soluble substances with known solubility at particular solution conditions.

Energy dependence of the trapping of uranium atoms by aluminum oxide surfaces

NASA Technical Reports Server (NTRS)

Librecht, K. G.

1979-01-01

The energy dependence of the trapping probability for sputtered U-235 atoms striking an oxidized aluminum collector surface at energies between 1 eV and 184 eV was measured. At the lowest energies, approximately 10% of the uranium atoms are not trapped, while above 10 eV essentially all of them stick. Trapping probabilities averaged over the sputtered energy distribution for uranium incident on gold and mica are also presented.

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.

Prediction of the turbulent wake with second-order closure

NASA Technical Reports Server (NTRS)

Taulbee, D. B.; Lumley, J. L.

1981-01-01

A turbulence was envisioned whose energy containing scales would be Gaussian in the absence of inhomogeneity, gravity, etc. An equation was constructed for a function equivalent to the probability density, the second moment of which corresponded to the accepted modeled form of the Reynolds stress equation. The third moment equations obtained from this were simplified by the assumption of weak inhomogeneity. Calculations are presented with this model as well as interpretations of the results.

Description of atomic burials in compact globular proteins by Fermi-Dirac probability distributions.

PubMed

Gomes, Antonio L C; de Rezende, Júlia R; Pereira de Araújo, Antônio F; Shakhnovich, Eugene I

2007-02-01

We perform a statistical analysis of atomic distributions as a function of the distance R from the molecular geometrical center in a nonredundant set of compact globular proteins. The number of atoms increases quadratically for small R, indicating a constant average density inside the core, reaches a maximum at a size-dependent distance R(max), and falls rapidly for larger R. The empirical curves turn out to be consistent with the volume increase of spherical concentric solid shells and a Fermi-Dirac distribution in which the distance R plays the role of an effective atomic energy epsilon(R) = R. The effective chemical potential mu governing the distribution increases with the number of residues, reflecting the size of the protein globule, while the temperature parameter beta decreases. Interestingly, betamu is not as strongly dependent on protein size and appears to be tuned to maintain approximately half of the atoms in the high density interior and the other half in the exterior region of rapidly decreasing density. A normalized size-independent distribution was obtained for the atomic probability as a function of the reduced distance, r = R/R(g), where R(g) is the radius of gyration. The global normalized Fermi distribution, F(r), can be reasonably decomposed in Fermi-like subdistributions for different atomic types tau, F(tau)(r), with Sigma(tau)F(tau)(r) = F(r), which depend on two additional parameters mu(tau) and h(tau). The chemical potential mu(tau) affects a scaling prefactor and depends on the overall frequency of the corresponding atomic type, while the maximum position of the subdistribution is determined by h(tau), which appears in a type-dependent atomic effective energy, epsilon(tau)(r) = h(tau)r, and is strongly correlated to available hydrophobicity scales. Better adjustments are obtained when the effective energy is not assumed to be necessarily linear, or epsilon(tau)*(r) = h(tau)*r(alpha,), in which case a correlation with hydrophobicity scales is found for the product alpha(tau)h(tau)*. These results indicate that compact globular proteins are consistent with a thermodynamic system governed by hydrophobic-like energy functions, with reduced distances from the geometrical center, reflecting atomic burials, and provide a conceptual framework for the eventual prediction from sequence of a few parameters from which whole atomic probability distributions and potentials of mean force can be reconstructed. Copyright 2006 Wiley-Liss, Inc.

Optimization of an exchange-correlation density functional for water

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

Fritz, Michelle; Fernández-Serra, Marivi; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-3800

2016-06-14

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the “correct” parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and onmore » the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems.« less

Reconciling Particle-Beam and Optical Stopping-Power Measurements in Silicon

NASA Astrophysics Data System (ADS)

Karstens, William; Shiles, E. J.; Smith, David Y.

A swift, charged particle passing through matter loses energy to electronic excitations via the electro-magnetic transients experienced by atoms along its path. Bethe related this process to the matter's frequency-dependent dielectric function ɛ (ℏω) through the energy-loss function, Im[-1/ ɛ (ℏω) ]. The matter's response may be summarized by a single parameter, the mean excitation energy, or I value, that combines the optical excitation spectrum and excitation probability. Formally, ln I is the mean of ln ℏω weighted by the energy-loss function. This provides an independent optical check on particle energy-loss experiments. However, a persistent disagreement is found for silicon: direct particle-beam studies yield 173.5< I<176 eV, but a fit to the stopping-power of 36 elements suggests 165 eV. An independent determination from optical data in 1986 gave 174 eV supporting the higher values. However, recent x-ray measurements disclosed short comings in the 1986 optical data: 1. Measurements by Ershov and Lukirskii underestimated the L-edge strength, and 2. A power-law extrapolation overestimated the K-edge strength. We have updated these data and find I = 162 eV, suggesting that silicon's recommended I value should be reconsidered. While this 5% change in I value changes the stopping power by only 1%, it is significant for precision measurements with Si detectors. Supported in part by the US Department of Energy, Office of Science, Office of Nuclear Physics under Contract DE-AC02-06CH11357.

Automatic abdominal multi-organ segmentation using deep convolutional neural network and time-implicit level sets.

PubMed

Hu, Peijun; Wu, Fa; Peng, Jialin; Bao, Yuanyuan; Chen, Feng; Kong, Dexing

2017-03-01

Multi-organ segmentation from CT images is an essential step for computer-aided diagnosis and surgery planning. However, manual delineation of the organs by radiologists is tedious, time-consuming and poorly reproducible. Therefore, we propose a fully automatic method for the segmentation of multiple organs from three-dimensional abdominal CT images. The proposed method employs deep fully convolutional neural networks (CNNs) for organ detection and segmentation, which is further refined by a time-implicit multi-phase evolution method. Firstly, a 3D CNN is trained to automatically localize and delineate the organs of interest with a probability prediction map. The learned probability map provides both subject-specific spatial priors and initialization for subsequent fine segmentation. Then, for the refinement of the multi-organ segmentation, image intensity models, probability priors as well as a disjoint region constraint are incorporated into an unified energy functional. Finally, a novel time-implicit multi-phase level-set algorithm is utilized to efficiently optimize the proposed energy functional model. Our method has been evaluated on 140 abdominal CT scans for the segmentation of four organs (liver, spleen and both kidneys). With respect to the ground truth, average Dice overlap ratios for the liver, spleen and both kidneys are 96.0, 94.2 and 95.4%, respectively, and average symmetric surface distance is less than 1.3 mm for all the segmented organs. The computation time for a CT volume is 125 s in average. The achieved accuracy compares well to state-of-the-art methods with much higher efficiency. A fully automatic method for multi-organ segmentation from abdominal CT images was developed and evaluated. The results demonstrated its potential in clinical usage with high effectiveness, robustness and efficiency.

Heavy inertial particles in turbulent flows gain energy slowly but lose it rapidly

NASA Astrophysics Data System (ADS)

Bhatnagar, Akshay; Gupta, Anupam; Mitra, Dhrubaditya; Pandit, Rahul

2018-03-01

We present an extensive numerical study of the time irreversibility of the dynamics of heavy inertial particles in three-dimensional, statistically homogeneous, and isotropic turbulent flows. We show that the probability density function (PDF) of the increment, W (τ ) , of a particle's energy over a time scale τ is non-Gaussian, and skewed toward negative values. This implies that, on average, particles gain energy over a period of time that is longer than the duration over which they lose energy. We call this slow gain and fast loss. We find that the third moment of W (τ ) scales as τ3 for small values of τ . We show that the PDF of power-input p is negatively skewed too; we use this skewness Ir as a measure of the time irreversibility and we demonstrate that it increases sharply with the Stokes number St for small St; this increase slows down at St≃1 . Furthermore, we obtain the PDFs of t+ and t-, the times over which p has, respectively, positive or negative signs, i.e., the particle gains or loses energy. We obtain from these PDFs a direct and natural quantification of the slow gain and fast loss of the energy of the particles, because these PDFs possess exponential tails from which we infer the characteristic loss and gain times tloss and tgain, respectively, and we obtain tloss

Heavy inertial particles in turbulent flows gain energy slowly but lose it rapidly.

PubMed

Bhatnagar, Akshay; Gupta, Anupam; Mitra, Dhrubaditya; Pandit, Rahul

2018-03-01

We present an extensive numerical study of the time irreversibility of the dynamics of heavy inertial particles in three-dimensional, statistically homogeneous, and isotropic turbulent flows. We show that the probability density function (PDF) of the increment, W(τ), of a particle's energy over a time scale τ is non-Gaussian, and skewed toward negative values. This implies that, on average, particles gain energy over a period of time that is longer than the duration over which they lose energy. We call this slow gain and fast loss. We find that the third moment of W(τ) scales as τ^{3} for small values of τ. We show that the PDF of power-input p is negatively skewed too; we use this skewness Ir as a measure of the time irreversibility and we demonstrate that it increases sharply with the Stokes number St for small St; this increase slows down at St≃1. Furthermore, we obtain the PDFs of t^{+} and t^{-}, the times over which p has, respectively, positive or negative signs, i.e., the particle gains or loses energy. We obtain from these PDFs a direct and natural quantification of the slow gain and fast loss of the energy of the particles, because these PDFs possess exponential tails from which we infer the characteristic loss and gain times t_{loss} and t_{gain}, respectively, and we obtain t_{loss}

Relaxation of ferroelectric states in 2D distributions of quantum dots: EELS simulation

NASA Astrophysics Data System (ADS)

Cortés, C. M.; Meza-Montes, L.; Moctezuma, R. E.; Carrillo, J. L.

2016-06-01

The relaxation time of collective electronic states in a 2D distribution of quantum dots is investigated theoretically by simulating EELS experiments. From the numerical calculation of the probability of energy loss of an electron beam, traveling parallel to the distribution, it is possible to estimate the damping time of ferroelectric-like states. We generate this collective response of the distribution by introducing a mean field interaction among the quantum dots, and then, the model is extended incorporating effects of long-range correlations through a Bragg-Williams approximation. The behavior of the dielectric function, the energy loss function, and the relaxation time of ferroelectric-like states is then investigated as a function of the temperature of the distribution and the damping constant of the electronic states in the single quantum dots. The robustness of the trends and tendencies of our results indicate that this scheme of analysis can guide experimentalists to develop tailored quantum dots distributions for specific applications.

Probability Weighting Functions Derived from Hyperbolic Time Discounting: Psychophysical Models and Their Individual Level Testing.

PubMed

Takemura, Kazuhisa; Murakami, Hajime

2016-01-01

A probability weighting function (w(p)) is considered to be a nonlinear function of probability (p) in behavioral decision theory. This study proposes a psychophysical model of probability weighting functions derived from a hyperbolic time discounting model and a geometric distribution. The aim of the study is to show probability weighting functions from the point of view of waiting time for a decision maker. Since the expected value of a geometrically distributed random variable X is 1/p, we formulized the probability weighting function of the expected value model for hyperbolic time discounting as w(p) = (1 - k log p)(-1). Moreover, the probability weighting function is derived from Loewenstein and Prelec's (1992) generalized hyperbolic time discounting model. The latter model is proved to be equivalent to the hyperbolic-logarithmic weighting function considered by Prelec (1998) and Luce (2001). In this study, we derive a model from the generalized hyperbolic time discounting model assuming Fechner's (1860) psychophysical law of time and a geometric distribution of trials. In addition, we develop median models of hyperbolic time discounting and generalized hyperbolic time discounting. To illustrate the fitness of each model, a psychological experiment was conducted to assess the probability weighting and value functions at the level of the individual participant. The participants were 50 university students. The results of individual analysis indicated that the expected value model of generalized hyperbolic discounting fitted better than previous probability weighting decision-making models. The theoretical implications of this finding are discussed.

Calculation of the Frequency Distribution of the Energy Deposition in DNA Volumes by Heavy Ions

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cicinotta, Francis A.

2012-01-01

Radiation quality effects are largely determined by energy deposition in small volumes of characteristic sizes less than 10 nm representative of short-segments of DNA, the DNA nucleosome, or molecules initiating oxidative stress in the nucleus, mitochondria, or extra-cellular matrix. On this scale, qualitatively distinct types of molecular damage are possible for high linear energy transfer (LET) radiation such as heavy ions compared to low LET radiation. Unique types of DNA lesions or oxidative damages are the likely outcome of the energy deposition. The frequency distribution for energy imparted to 1-20 nm targets per unit dose or particle fluence is a useful descriptor and can be evaluated as a function of impact parameter from an ions track. In this work, the simulation of 1-Gy irradiation of a cubic volume of 5 micron by: 1) 450 (1)H(+) ions, 300 MeV; 2) 10 (12)C(6+) ions, 290 MeV/amu and 3) (56)Fe(26+) ions, 1000 MeV/amu was done with the Monte-Carlo simulation code RITRACKS. Cylindrical targets are generated in the irradiated volume, with random orientation. The frequency distribution curves of the energy deposited in the targets is obtained. For small targets (i.e. <25 nm size), the probability of an ion to hit a target is very small; therefore a large number of tracks and targets as well as a large number of histories are necessary to obtain statistically significant results. This simulation is very time-consuming and is difficult to perform by using the original version of RITRACKS. Consequently, the code RITRACKS was adapted to use multiple CPU on a workstation or on a computer cluster. To validate the simulation results, similar calculations were performed using targets with fixed position and orientation, for which experimental data are available [5]. Since the probability of single- and double-strand breaks in DNA as function of energy deposited is well know, the results that were obtained can be used to estimate the yield of DSB, and can be extended to include other targeted or non-target effects.

Ignition of Combustible Dust Clouds by Strong Capacitive Electric Sparks of Short Discharge Times

NASA Astrophysics Data System (ADS)

Eckhoff, Rolf K.

2017-10-01

It has been known for more than half a century that the discharge times of capacitive electric sparks can influence the minimum ignition energies of dust clouds substantially. Experiments by various workers have shown that net electric-spark energies for igniting explosive dust clouds in air were reduced by a factor of the order of 100 when spark discharge times were increased from a few μs to 0.1-1 ms. Experiments have also shown that the disturbance of the dust cloud by the shock/blast wave emitted by "short" spark discharges is a likely reason for this. The disturbance increases with increasing spark energy. In this paper a hitherto unpublished comprehensive study of this problem is presented. The work was performed about 50 years ago, using sparks of comparatively high energies (strong sparks). Lycopodium was used as test dust. The experiments were conducted in a brass vessel of 1 L volume. A transient dust cloud was generated in the vessel by a blast of compressed air. Synchronization of appearance of dust cloud and spark discharge was obtained by breaking the spark gap down by the dust cloud itself. This may in fact also be one possible synchronization mechanism in accidental industrial dust explosions initiated by electrostatic sparks. The experimental results for various spark energies were expressed as the probability of ignition, based on 100 replicate experiments, as a function of the nominal dust concentration. All probabilities obtained were 0%

A generalized electron energy probability function for inductively coupled plasmas under conditions of nonlocal electron kinetics

NASA Astrophysics Data System (ADS)

Mouchtouris, S.; Kokkoris, G.

2018-01-01

A generalized equation for the electron energy probability function (EEPF) of inductively coupled Ar plasmas is proposed under conditions of nonlocal electron kinetics and diffusive cooling. The proposed equation describes the local EEPF in a discharge and the independent variable is the kinetic energy of electrons. The EEPF consists of a bulk and a depleted tail part and incorporates the effect of the plasma potential, Vp, and pressure. Due to diffusive cooling, the break point of the EEPF is eVp. The pressure alters the shape of the bulk and the slope of the tail part. The parameters of the proposed EEPF are extracted by fitting to measure EEPFs (at one point in the reactor) at different pressures. By coupling the proposed EEPF with a hybrid plasma model, measurements in the gaseous electronics conference reference reactor concerning (a) the electron density and temperature and the plasma potential, either spatially resolved or at different pressure (10-50 mTorr) and power, and (b) the ion current density of the electrode, are well reproduced. The effect of the choice of the EEPF on the results is investigated by a comparison to an EEPF coming from the Boltzmann equation (local electron kinetics approach) and to a Maxwellian EEPF. The accuracy of the results and the fact that the proposed EEPF is predefined renders its use a reliable alternative with a low computational cost compared to stochastic electron kinetic models at low pressure conditions, which can be extended to other gases and/or different electron heating mechanisms.

Cellular Analysis of Boltzmann Most Probable Ideal Gas Statistics

NASA Astrophysics Data System (ADS)

Cahill, Michael E.

2018-04-01

Exact treatment of Boltzmann's Most Probable Statistics for an Ideal Gas of Identical Mass Particles having Translational Kinetic Energy gives a Distribution Law for Velocity Phase Space Cell j which relates the Particle Energy and the Particle Population according toB e(j) = A - Ψ(n(j) + 1)where A & B are the Lagrange Multipliers and Ψ is the Digamma Function defined byΨ(x + 1) = d/dx ln(x!)A useful sufficiently accurate approximation for Ψ is given byΨ(x +1) ≈ ln(e-γ + x)where γ is the Euler constant (≈.5772156649) & so the above distribution equation is approximatelyB e(j) = A - ln(e-γ + n(j))which can be inverted to solve for n(j) givingn(j) = (eB (eH - e(j)) - 1) e-γwhere B eH = A + γ& where B eH is a unitless particle energy which replaces the parameter A. The 2 approximate distribution equations imply that eH is the highest particle energy and the highest particle population isnH = (eB eH - 1) e-γwhich is due to the facts that population becomes negative if e(j) > eH and kinetic energy becomes negative if n(j) > nH.An explicit construction of Cells in Velocity Space which are equal in volume and homogeneous for almost all cells is shown to be useful in the analysis.Plots for sample distribution properties using e(j) as the independent variable are presented.

An energy-dependent numerical model for the condensation probability, γ j

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

Kerby, Leslie Marie

The “condensation” probability, γ j, is an important variable in the preequilibrium stage of nuclear spallation reactions. It represents the probability that p j excited nucleons (excitons) will “condense” to form complex particle type j in the excited residual nucleus. In addition, it has a significant impact on the emission width, or probability of emitting fragment type j from the residual nucleus. Previous formulations for γ j were energy-independent and valid for fragments up to 4He only. This paper explores the formulation of a new model for γ j, one which is energy-dependent and valid for up to 28Mg, andmore » which provides improved fits compared to experimental fragment spectra.« less

An energy-dependent numerical model for the condensation probability, γ j

DOE PAGES

Kerby, Leslie Marie

2016-12-09

The “condensation” probability, γ j, is an important variable in the preequilibrium stage of nuclear spallation reactions. It represents the probability that p j excited nucleons (excitons) will “condense” to form complex particle type j in the excited residual nucleus. In addition, it has a significant impact on the emission width, or probability of emitting fragment type j from the residual nucleus. Previous formulations for γ j were energy-independent and valid for fragments up to 4He only. This paper explores the formulation of a new model for γ j, one which is energy-dependent and valid for up to 28Mg, andmore » which provides improved fits compared to experimental fragment spectra.« less

Sub-barrier fusion of Si+Si systems

NASA Astrophysics Data System (ADS)

Colucci, G.; Montagnoli, G.; Stefanini, A. M.; Bourgin, D.; Čolović, P.; Corradi, L.; Courtin, S.; Faggian, M.; Fioretto, E.; Galtarossa, F.; Goasduff, A.; Haas, F.; Mazzocco, M.; Scarlassara, F.; Stefanini, C.; Strano, E.; Urbani, M.; Szilner, S.; Zhang, G. L.

2017-11-01

The near- and sub-barrier fusion excitation function has been measured for the system 30Si+30Si at the Laboratori Nazionali di Legnaro of INFN, using the 30Si beam of the XTU Tandem accelerator in the energy range 47 - 90 MeV. A set-up based on a beam electrostatic deflector was used for detecting fusion evaporation residues. The measured cross sections have been compared to previous data on 28Si+28Si and Coupled Channels (CC) calculations have been performed using M3Y+repulsion and Woods-Saxon potentials, where the lowlying 2+ and 3- excitations have been included. A weak imaginary potential was found to be necessary to reproduce the low energy 28Si+28Si data. This probably simulates the effect of the oblate deformation of this nucleus. On the contrary, 30Si is a spherical nucleus, 30Si+30Si is nicely fit by CC calculations and no imaginary potential is needed. For this system, no maximum shows up for the astrophysical S-factor so that we have no evidence for hindrance, as confirmed by the comparison with CC calculations. The logarithmic derivative of the two symmetric systems highlights their different low energy trend. A difference can also be noted in the two barrier distributions, where the high-energy peak present in 28Si+28Si is not observed for 30Si+30Si, probably due to the weaker couplings in last case.

Investigation on minimum ignition energy of mixtures of α-pinene-benzene/air.

PubMed

Coudour, B; Chetehouna, K; Rudz, S; Gillard, P; Garo, J P

2015-01-01

Minimum ignition energies (MIE) of α-pinene-benzene/air mixtures at a given temperature for different equivalence ratios and fuel proportions are experimented in this paper. We used a cylindrical chamber of combustion using a nanosecond pulse at 1,064 nm from a Q-switched Nd:YAG laser. Laser-induced spark ignitions were studied for two molar proportions of α-pinene/benzene mixtures, respectively 20-80% and 50-50%. The effect of the equivalence ratio (Φ) has been investigated for 0.7, 0.9, 1.1 and 1.5 and ignition of fuel/air mixtures has been experimented for two different incident laser energies: 25 and 33 mJ. This study aims at observing the influence of different α-pinene/benzene proportions on the flammability of the mixture to have further knowledge of the potential of biogenic volatile organic compounds (BVOCs) and smoke mixtures to influence forest fires, especially in the case of the accelerating forest fire phenomenon (AFF). Results of ignition probability and energy absorption are based on 400 laser shots for each studied fuel proportions. MIE results as functions of equivalence ratio compared to data of pure α-pinene and pure benzene demonstrate that the presence of benzene in α-pinene-air mixture tends to increase ignition probability and reduce MIE without depending strongly on the α-pinene/benzene proportion. Copyright © 2014 Elsevier B.V. All rights reserved.

Bayes Node Energy Polynomial Distribution to Improve Routing in Wireless Sensor Network

PubMed Central

Palanisamy, Thirumoorthy; Krishnasamy, Karthikeyan N.

2015-01-01

Wireless Sensor Network monitor and control the physical world via large number of small, low-priced sensor nodes. Existing method on Wireless Sensor Network (WSN) presented sensed data communication through continuous data collection resulting in higher delay and energy consumption. To conquer the routing issue and reduce energy drain rate, Bayes Node Energy and Polynomial Distribution (BNEPD) technique is introduced with energy aware routing in the wireless sensor network. The Bayes Node Energy Distribution initially distributes the sensor nodes that detect an object of similar event (i.e., temperature, pressure, flow) into specific regions with the application of Bayes rule. The object detection of similar events is accomplished based on the bayes probabilities and is sent to the sink node resulting in minimizing the energy consumption. Next, the Polynomial Regression Function is applied to the target object of similar events considered for different sensors are combined. They are based on the minimum and maximum value of object events and are transferred to the sink node. Finally, the Poly Distribute algorithm effectively distributes the sensor nodes. The energy efficient routing path for each sensor nodes are created by data aggregation at the sink based on polynomial regression function which reduces the energy drain rate with minimum communication overhead. Experimental performance is evaluated using Dodgers Loop Sensor Data Set from UCI repository. Simulation results show that the proposed distribution algorithm significantly reduce the node energy drain rate and ensure fairness among different users reducing the communication overhead. PMID:26426701

Bayes Node Energy Polynomial Distribution to Improve Routing in Wireless Sensor Network.

PubMed

Palanisamy, Thirumoorthy; Krishnasamy, Karthikeyan N

2015-01-01

Wireless Sensor Network monitor and control the physical world via large number of small, low-priced sensor nodes. Existing method on Wireless Sensor Network (WSN) presented sensed data communication through continuous data collection resulting in higher delay and energy consumption. To conquer the routing issue and reduce energy drain rate, Bayes Node Energy and Polynomial Distribution (BNEPD) technique is introduced with energy aware routing in the wireless sensor network. The Bayes Node Energy Distribution initially distributes the sensor nodes that detect an object of similar event (i.e., temperature, pressure, flow) into specific regions with the application of Bayes rule. The object detection of similar events is accomplished based on the bayes probabilities and is sent to the sink node resulting in minimizing the energy consumption. Next, the Polynomial Regression Function is applied to the target object of similar events considered for different sensors are combined. They are based on the minimum and maximum value of object events and are transferred to the sink node. Finally, the Poly Distribute algorithm effectively distributes the sensor nodes. The energy efficient routing path for each sensor nodes are created by data aggregation at the sink based on polynomial regression function which reduces the energy drain rate with minimum communication overhead. Experimental performance is evaluated using Dodgers Loop Sensor Data Set from UCI repository. Simulation results show that the proposed distribution algorithm significantly reduce the node energy drain rate and ensure fairness among different users reducing the communication overhead.

Recoil implantation of boron into silicon by high energy silicon ions

NASA Astrophysics Data System (ADS)

Shao, L.; Lu, X. M.; Wang, X. M.; Rusakova, I.; Mount, G.; Zhang, L. H.; Liu, J. R.; Chu, Wei-Kan

2001-07-01

A recoil implantation technique for shallow junction formation was investigated. After e-gun deposition of a B layer onto Si, 10, 50, or 500 keV Si ion beams were used to introduce surface deposited B atoms into Si by knock-on. It has been shown that recoil implantation with high energy incident ions like 500 keV produces a shallower B profile than lower energy implantation such as 10 keV and 50 keV. This is due to the fact that recoil probability at a given angle is a strong function of the energy of the primary projectile. Boron diffusion was showed to be suppressed in high energy recoil implantation and such suppression became more obvious at higher Si doses. It was suggested that vacancy rich region due to defect imbalance plays the role to suppress B diffusion. Sub-100 nm junction can be formed by this technique with the advantage of high throughput of high energy implanters.

The inner edge of the plasma sheet and the diffuse aurora

NASA Technical Reports Server (NTRS)

Fairfield, D. H.; Vinas, A. F.

1983-01-01

Three dimensional measurements from the ISEE-1 low energy electron spectrometer are used to map the location of the inner edge of the plasma sheet and study the anisotropies in the electron distribution function associated with this boundary. Lower energy plasma sheet electrons have inner edges closer to the Earth than higher energies with the separations at different energies being larger near dawn and after dusk than at midnight. Lowest energy inner edges are frequently located adjacent to the plasmapause in the dawn hemisphere but are often separated from it in the dusk hemisphere by a gap of at least several Re. The energy dispersion is minimal in the afternoon quadrant where the inner edge is near the magnetopause and frequently oscillating on a time scale of minutes. The location of the inner edge is probably determined primarily by the motion of electrons in the existing electric and magnetic fields rather than by strong diffusion as has sometimes been supposed.

Simulation of inclined air showers

NASA Astrophysics Data System (ADS)

Dorofeev, Alexei V.

The purpose of this research is simulation of Horizontal Air Showers (HAS) - Extensive Air Showers (EAS), where the cascade of particles is initiated by a primary particle with Ultra High Energy, entering the atmosphere of the Earth at zenith angles more than 70°. Particles from these HAS are detected at the ground level by the Surface Detector part of the Auger Observatory. Existing simulation models (most of them are Monte-Carlo) have limitations which come from the fact that one can't follow each and every particle and interaction in the EAS. The proposed model is a semi-analytic solution to the cascade equations, which incorporates probability functions for the most advanced hadronic interaction models available today--UrQMD for the low-energy region and NEXUS for the high energy region.

Optimal residential water conservation strategies considering related energy in California

NASA Astrophysics Data System (ADS)

Escriva-Bou, Alvar; Lund, Jay R.; Pulido-Velazquez, Manuel

2015-06-01

Although most freshwater resources are used in agriculture, residential water use is a much more energy intensive user. Based on this, we analyze the increased willingness to adopt water conservation strategies if energy cost is included in the customers' utility function. Using a Water-Energy-CO2 emissions model for household water end uses and probability distribution functions for parameters affecting water and water-related energy use in 10 different locations in California, this research introduces a probabilistic two-stage optimization model considering technical and behavioral decision variables to obtain the most economical strategies to minimize household water and water-related energy bills and costs given both water and energy price shocks. Results can provide an upper bound of household savings for customers with well-behaved preferences, and show greater adoption rates to reduce energy intensive appliances when energy is accounted, resulting in an overall 24% reduction in indoor water use that represents a 30% reduction in water-related energy use and a 53% reduction in household water-related CO2 emissions. Previous use patterns and water and energy rate structures can affect greatly the potential benefits for customers and so their behavior. Given that water and energy are somewhat complementary goods for customers, we use results of the optimization to obtain own-price and cross-price elasticities of residential water use by simulating increases in water and energy prices. While the results are highly influenced by assumptions due to lack of empirical data, the method presented has no precedent in the literature and hopefully will stimulate the collection of additional relevant data.

Fusion yield: Guderley model and Tsallis statistics

NASA Astrophysics Data System (ADS)

Haubold, H. J.; Kumar, D.

2011-02-01

The reaction rate probability integral is extended from Maxwell-Boltzmann approach to a more general approach by using the pathway model introduced by Mathai in 2005 (A pathway to matrix-variate gamma and normal densities. Linear Algebr. Appl. 396, 317-328). The extended thermonuclear reaction rate is obtained in the closed form via a Meijer's G-function and the so-obtained G-function is represented as a solution of a homogeneous linear differential equation. A physical model for the hydrodynamical process in a fusion plasma-compressed and laser-driven spherical shock wave is used for evaluating the fusion energy integral by integrating the extended thermonuclear reaction rate integral over the temperature. The result obtained is compared with the standard fusion yield obtained by Haubold and John in 1981 (Analytical representation of the thermonuclear reaction rate and fusion energy production in a spherical plasma shock wave. Plasma Phys. 23, 399-411). An interpretation for the pathway parameter is also given.

Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(0001¯) surfaces: First-principles density-functional calculations

NASA Astrophysics Data System (ADS)

Sun, Qiang; Selloni, Annabella; Myers, T. H.; Doolittle, W. Alan

2006-11-01

Density functional theory calculations of oxygen adsorption and incorporation at the polar GaN(0001) and GaN(0001¯) surfaces have been carried out to explain the experimentally observed reduced oxygen concentration in GaN samples grown by molecular beam epitaxy in the presence of high energy (˜10keV) electron beam irradiation [Myers , J. Vac. Sci. Technol. B 18, 2295 (2000)]. Using a model in which the effect of the irradiation is to excite electrons from the valence to the conduction band, we find that both the energy cost of incorporating oxygen impurities in deeper layers and the oxygen adatom diffusion barriers are significantly reduced in the presence of the excitation. The latter effect leads to a higher probability for two O adatoms to recombine and desorb, and thus to a reduced oxygen concentration in the irradiated samples, consistent with experimental observations.

Statistical physics of the yielding transition in amorphous solids.

PubMed

Karmakar, Smarajit; Lerner, Edan; Procaccia, Itamar

2010-11-01

The art of making structural, polymeric, and metallic glasses is rapidly developing with many applications. A limitation is that under increasing external strain all amorphous solids (like their crystalline counterparts) have a finite yield stress which cannot be exceeded without effecting a plastic response which typically leads to mechanical failure. Understanding this is crucial for assessing the risk of failure of glassy materials under mechanical loads. Here we show that the statistics of the energy barriers ΔE that need to be surmounted changes from a probability distribution function that goes smoothly to zero as ΔE=0 to a pdf which is finite at ΔE=0 . This fundamental change implies a dramatic transition in the mechanical stability properties with respect to external strain. We derive exact results for the scaling exponents that characterize the magnitudes of average energy and stress drops in plastic events as a function of system size.

Molecular vibrational trapping revisited: a case study with D2+

PubMed Central

Badankó, Péter; Halász, Gábor J.; Vibók, Ágnes

2016-01-01

The present theoretical study is concerned with the vibrational trapping or bond hardening, which is a well-known phenomenon predicted by a dressed state representation of small molecules like and in an intense laser field. This phenomenon is associated with a condition where the energy of the light induced, vibrational level coincides with one of the vibrational levels on the field-free potential curve, which at the same time maximizes the wave function overlap between these two levels. One-dimensional numerical simulations were performed to investigate this phenomenon in a more quantitative way than has been done previously by calculating the photodissociation probability of for a wide range of photon energy. The obtained results undoubtedly show that the nodal structure of the field-free vibrational wave functions plays a decisive role in the vibrational trapping, in addition to the current understanding of this phenomenon. PMID:27550642

Probability function of breaking-limited surface elevation. [wind generated waves of ocean

NASA Technical Reports Server (NTRS)

Tung, C. C.; Huang, N. E.; Yuan, Y.; Long, S. R.

1989-01-01

The effect of wave breaking on the probability function of surface elevation is examined. The surface elevation limited by wave breaking zeta sub b(t) is first related to the original wave elevation zeta(t) and its second derivative. An approximate, second-order, nonlinear, non-Gaussian model for zeta(t) of arbitrary but moderate bandwidth is presented, and an expression for the probability density function zeta sub b(t) is derived. The results show clearly that the effect of wave breaking on the probability density function of surface elevation is to introduce a secondary hump on the positive side of the probability density function, a phenomenon also observed in wind wave tank experiments.

Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules

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

Jiang, Bin; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026; Guo, Hua, E-mail: hguo@unm.edu

Recently, we reported the first highly accurate nine-dimensional global potential energy surface (PES) for water interacting with a rigid Ni(111) surface, built on a large number of density functional theory points [B. Jiang and H. Guo, Phys. Rev. Lett. 114, 166101 (2015)]. Here, we investigate site-specific reaction probabilities on this PES using a quasi-seven-dimensional quantum dynamical model. It is shown that the site-specific reactivity is largely controlled by the topography of the PES instead of the barrier height alone, underscoring the importance of multidimensional dynamics. In addition, the full-dimensional dissociation probability is estimated by averaging fixed-site reaction probabilities with appropriatemore » weights. To validate this model and gain insights into the dynamics, additional quasi-classical trajectory calculations in both full and reduced dimensions have also been performed and important dynamical factors such as the steering effect are discussed.« less

Great Balls of Fire: A probabilistic approach to quantify the hazard related to ballistics - A case study at La Fossa volcano, Vulcano Island, Italy

NASA Astrophysics Data System (ADS)

Biass, Sébastien; Falcone, Jean-Luc; Bonadonna, Costanza; Di Traglia, Federico; Pistolesi, Marco; Rosi, Mauro; Lestuzzi, Pierino

2016-10-01

We present a probabilistic approach to quantify the hazard posed by volcanic ballistic projectiles (VBP) and their potential impact on the built environment. A model named Great Balls of Fire (GBF) is introduced to describe ballistic trajectories of VBPs accounting for a variable drag coefficient and topography. It relies on input parameters easily identifiable in the field and is designed to model large numbers of VBPs stochastically. Associated functions come with the GBF code to post-process model outputs into a comprehensive probabilistic hazard assessment for VBP impacts. Outcomes include probability maps to exceed given thresholds of kinetic energies at impact, hazard curves and probabilistic isoenergy maps. Probabilities are calculated either on equally-sized pixels or zones of interest. The approach is calibrated, validated and applied to La Fossa volcano, Vulcano Island (Italy). We constructed a generic eruption scenario based on stratigraphic studies and numerical inversions of the 1888-1890 long-lasting Vulcanian cycle of La Fossa. Results suggest a ~ 10- 2% probability of occurrence of VBP impacts with kinetic energies ≤ 104 J at the touristic locality of Porto. In parallel, the vulnerability to roof perforation was estimated by combining field observations and published literature, allowing for a first estimate of the potential impact of VBPs during future Vulcanian eruptions. Results indicate a high physical vulnerability to the VBP hazard, and, consequently, half of the building stock having a ≥ 2.5 × 10- 3% probability of roof perforation.

Supervised variational model with statistical inference and its application in medical image segmentation.

PubMed

Li, Changyang; Wang, Xiuying; Eberl, Stefan; Fulham, Michael; Yin, Yong; Dagan Feng, David

2015-01-01

Automated and general medical image segmentation can be challenging because the foreground and the background may have complicated and overlapping density distributions in medical imaging. Conventional region-based level set algorithms often assume piecewise constant or piecewise smooth for segments, which are implausible for general medical image segmentation. Furthermore, low contrast and noise make identification of the boundaries between foreground and background difficult for edge-based level set algorithms. Thus, to address these problems, we suggest a supervised variational level set segmentation model to harness the statistical region energy functional with a weighted probability approximation. Our approach models the region density distributions by using the mixture-of-mixtures Gaussian model to better approximate real intensity distributions and distinguish statistical intensity differences between foreground and background. The region-based statistical model in our algorithm can intuitively provide better performance on noisy images. We constructed a weighted probability map on graphs to incorporate spatial indications from user input with a contextual constraint based on the minimization of contextual graphs energy functional. We measured the performance of our approach on ten noisy synthetic images and 58 medical datasets with heterogeneous intensities and ill-defined boundaries and compared our technique to the Chan-Vese region-based level set model, the geodesic active contour model with distance regularization, and the random walker model. Our method consistently achieved the highest Dice similarity coefficient when compared to the other methods.

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

NASA Astrophysics Data System (ADS)

Wang, Ke-Long; Gao, Shang-Peng

2018-07-01

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

Unified picture of strong-coupling stochastic thermodynamics and time reversals

NASA Astrophysics Data System (ADS)

Aurell, Erik

2018-04-01

Strong-coupling statistical thermodynamics is formulated as the Hamiltonian dynamics of an observed system interacting with another unobserved system (a bath). It is shown that the entropy production functional of stochastic thermodynamics, defined as the log ratio of forward and backward system path probabilities, is in a one-to-one relation with the log ratios of the joint initial conditions of the system and the bath. A version of strong-coupling statistical thermodynamics where the system-bath interaction vanishes at the beginning and at the end of a process is, as is also weak-coupling stochastic thermodynamics, related to the bath initially in equilibrium by itself. The heat is then the change of bath energy over the process, and it is discussed when this heat is a functional of the system history alone. The version of strong-coupling statistical thermodynamics introduced by Seifert and Jarzynski is related to the bath initially in conditional equilibrium with respect to the system. This leads to heat as another functional of the system history which needs to be determined by thermodynamic integration. The log ratio of forward and backward system path probabilities in a stochastic process is finally related to log ratios of the initial conditions of a combined system and bath. It is shown that the entropy production formulas of stochastic processes under a general class of time reversals are given by the differences of bath energies in a larger underlying Hamiltonian system. The paper highlights the centrality of time reversal in stochastic thermodynamics, also in the case of strong coupling.

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

NASA Technical Reports Server (NTRS)

Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

The galactic contribution to IceCube's astrophysical neutrino flux

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

Denton, Peter B.; Marfatia, Danny; Weiler, Thomas J., E-mail: peterbd1@gmail.com, E-mail: dmarf8@hawaii.edu, E-mail: tom.weiler@vanderbilt.edu

2017-08-01

High energy neutrinos have been detected by IceCube, but their origin remains a mystery. Determining the sources of this flux is a crucial first step towards multi-messenger studies. In this work we systematically compare two classes of sources with the data: galactic and extragalactic. We assume that the neutrino sources are distributed according to a class of Galactic models. We build a likelihood function on an event by event basis including energy, event topology, absorption, and direction information. We present the probability that each high energy event with deposited energy E {sub dep}>60 TeV in the HESE sample is Galactic,more » extragalactic, or background. For Galactic models considered the Galactic fraction of the astrophysical flux has a best fit value of 1.3% and is <9.5% at 90% CL. A zero Galactic flux is allowed at <1σ.« less

Implementation of time-efficient adaptive sampling function design for improved undersampled MRI reconstruction

NASA Astrophysics Data System (ADS)

Choi, Jinhyeok; Kim, Hyeonjin

2016-12-01

To improve the efficacy of undersampled MRI, a method of designing adaptive sampling functions is proposed that is simple to implement on an MR scanner and yet effectively improves the performance of the sampling functions. An approximation of the energy distribution of an image (E-map) is estimated from highly undersampled k-space data acquired in a prescan and efficiently recycled in the main scan. An adaptive probability density function (PDF) is generated by combining the E-map with a modeled PDF. A set of candidate sampling functions are then prepared from the adaptive PDF, among which the one with maximum energy is selected as the final sampling function. To validate its computational efficiency, the proposed method was implemented on an MR scanner, and its robust performance in Fourier-transform (FT) MRI and compressed sensing (CS) MRI was tested by simulations and in a cherry tomato. The proposed method consistently outperforms the conventional modeled PDF approach for undersampling ratios of 0.2 or higher in both FT-MRI and CS-MRI. To fully benefit from undersampled MRI, it is preferable that the design of adaptive sampling functions be performed online immediately before the main scan. In this way, the proposed method may further improve the efficacy of the undersampled MRI.

Statistical tests for whether a given set of independent, identically distributed draws comes from a specified probability density.

PubMed

Tygert, Mark

2010-09-21

We discuss several tests for determining whether a given set of independent and identically distributed (i.i.d.) draws does not come from a specified probability density function. The most commonly used are Kolmogorov-Smirnov tests, particularly Kuiper's variant, which focus on discrepancies between the cumulative distribution function for the specified probability density and the empirical cumulative distribution function for the given set of i.i.d. draws. Unfortunately, variations in the probability density function often get smoothed over in the cumulative distribution function, making it difficult to detect discrepancies in regions where the probability density is small in comparison with its values in surrounding regions. We discuss tests without this deficiency, complementing the classical methods. The tests of the present paper are based on the plain fact that it is unlikely to draw a random number whose probability is small, provided that the draw is taken from the same distribution used in calculating the probability (thus, if we draw a random number whose probability is small, then we can be confident that we did not draw the number from the same distribution used in calculating the probability).

Improved phase shift approach to the energy correction of the infinite order sudden approximation

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

Chang, B.; Eno, L.; Rabitz, H.

1980-07-15

A new method is presented for obtaining energy corrections to the infinite order sudden (IOS) approximation by incorporating the effect of the internal molecular Hamiltonian into the IOS wave function. This is done by utilizing the JWKB approximation to transform the Schroedinger equation into a differential equation for the phase. It is found that the internal Hamiltonian generates an effective potential from which a new improved phase shift is obtained. This phase shift is then used in place of the IOS phase shift to generate new transition probabilities. As an illustration the resulting improved phase shift (IPS) method is appliedmore » to the Secrest--Johnson model for the collinear collision of an atom and diatom. In the vicinity of the sudden limit, the IPS method gives results for transition probabilities, P/sub n/..-->..n+..delta..n, in significantly better agreement with the 'exact' close coupling calculations than the IOS method, particularly for large ..delta..n. However, when the IOS results are not even qualitatively correct, the IPS method is unable to satisfactorily provide improvements.« less

Statistical analysis of CSP plants by simulating extensive meteorological series

NASA Astrophysics Data System (ADS)

Pavón, Manuel; Fernández, Carlos M.; Silva, Manuel; Moreno, Sara; Guisado, María V.; Bernardos, Ana

2017-06-01

The feasibility analysis of any power plant project needs the estimation of the amount of energy it will be able to deliver to the grid during its lifetime. To achieve this, its feasibility study requires a precise knowledge of the solar resource over a long term period. In Concentrating Solar Power projects (CSP), financing institutions typically requires several statistical probability of exceedance scenarios of the expected electric energy output. Currently, the industry assumes a correlation between probabilities of exceedance of annual Direct Normal Irradiance (DNI) and energy yield. In this work, this assumption is tested by the simulation of the energy yield of CSP plants using as input a 34-year series of measured meteorological parameters and solar irradiance. The results of this work show that, even if some correspondence between the probabilities of exceedance of annual DNI values and energy yields is found, the intra-annual distribution of DNI may significantly affect this correlation. This result highlights the need of standardized procedures for the elaboration of representative DNI time series representative of a given probability of exceedance of annual DNI.

Coulomb Impurity Problem of Graphene in Strong Coupling Regime in Magnetic Fields.

PubMed

Kim, S C; Yang, S-R Eric

2015-10-01

We investigate the Coulomb impurity problem of graphene in strong coupling limit in the presence of magnetic fields. When the strength of the Coulomb potential is sufficiently strong the electron of the lowest energy boundstate of the n = 0 Landau level may fall to the center of the potential. To prevent this spurious effect the Coulomb potential must be regularized. The scaling function for the inverse probability density of this state at the center of the impurity potential is computed in the strong coupling regime. The dependence of the computed scaling function on the regularization parameter changes significantly as the strong coupling regime is approached.

Fluctuation dynamo based on magnetic reconnections

NASA Astrophysics Data System (ADS)

Baggaley, A. W.; Shukurov, A.; Barenghi, C. F.; Subramanian, K.

2010-01-01

We develop a new model of the fluctuation dynamo in which the magnetic field is confined to thin flux ropes advected by a multi-scale flow which models turbulence. Magnetic dissipation occurs only via reconnections of flux ropes. The model is particularly suitable for rarefied plasma, such as the solar corona or galactic halos. We investigate the kinetic energy release into heat, mediated by dynamo action, both in our model and by solving the induction equation with the same flow. We find that the flux rope dynamo is more than an order of magnitude more efficient at converting mechanical energy into heat. The probability density of the magnetic energy released during reconnections has a power-law form with the slope -3, consistent with the solar corona heating by nanoflares. We also present a nonlinear extension of the model. This shows that a plausible saturation mechanism of the fluctuation dynamo is the suppression of turbulent magnetic diffusivity, due to suppression of random stretching at the location of the flux ropes. We confirm that the probability distribution function of the magnetic line curvature has a power-law form suggested by \\citet{Sheck:2002b}. We argue, however, using our results that this does not imply a persistent folded structure of magnetic field, at least in the nonlinear stage.

The heliolongitudinal distribution of solar flares associated with solar proton events.

PubMed

Smart, D F; Shea, M A

1996-01-01

We find that the heliolongitudinal distribution of solar flares associated with earth-observed solar proton events is a function of the particle measurement energy. For solar proton events containing fluxes with energies exceeding 1 GeV, we find a Gaussian distribution about the probable root of the Archimedean spiral favorable propagation path leading from the earth to the sun. This distribution is modified as the detection threshold is lowered. For > 100 MeV solar proton events with fluxes > or = 10 protons (cm2-sec-ster)-1 we find the distribution becomes wider with a secondary peak near the solar central meridian. When the threshold is lowered to 10 MeV the distribution further evolves. For > 10 MeV solar proton events having a flux threshold at 10 protons (cm2-sec-ster)-1 the distribution can be considered to be a composite of two Gaussians. One distribution is centered about the probable root of the Archimedean spiral favorable propagation path leading from the earth to the sun, and the other is centered about the solar central meridian. For large flux solar proton events, those with flux threshold of 1000 (cm2-sec-ster)-1 at energies > 10 MeV, we find the distribution is rather flat for about 40 degrees either side of central meridian.

Statistical Analysis of the Fractal Gating Motions of the Enzyme Acetylcholinesterase

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

Shen, T Y.; Tai, Kaihsu; Mccammon, Andy

The enzyme acetylcholinesterase has an active site that is accessible only by a gorge or main channel from the surface, and perhaps by secondary channels such as the back door. Molecular-dynamics simulations show that these channels are too narrow most of the time to admit substrate or other small molecules. Binding of substrates is therefore gated by structural fluctuations of the enzyme. Here, we analyze the fluctuations of these possible channels, as observed in the 10.8-ns trajectory of the simulation. The probability density function of the gorge proper radius (defined in the text) was calculated. A double-peak feature of themore » function was discovered and therefore two states with a threshold were identified. The relaxation (transition probability) functions of these two states were also calculated. The results revealed a power-law decay trend and an oscillation around it, which show properties of fractal dynamics with a complex exponent. The cross correlation of potential energy versus proper radius was also investigated. We discuss possible physical models behind the fractal protein dynamics; the dynamic hierarchical model for glassy systems is evaluated in detail.« less

Quantum trajectory analysis of multimode subsystem-bath dynamics.

PubMed

Wyatt, Robert E; Na, Kyungsun

2002-01-01

The dynamics of a swarm of quantum trajectories is investigated for systems involving the interaction of an active mode (the subsystem) with an M-mode harmonic reservoir (the bath). Equations of motion for the position, velocity, and action function for elements of the probability fluid are integrated in the Lagrangian (moving with the fluid) picture of quantum hydrodynamics. These fluid elements are coupled through the Bohm quantum potential and as a result evolve as a correlated ensemble. Wave function synthesis along the trajectories permits an exact description of the quantum dynamics for the evolving probability fluid. The approach is fully quantum mechanical and does not involve classical or semiclassical approximations. Computational results are presented for three systems involving the interaction on an active mode with M=1, 10, and 15 bath modes. These results include configuration space trajectory evolution, flux analysis of the evolving ensemble, wave function synthesis along trajectories, and energy partitioning along specific trajectories. These results demonstrate the feasibility of using a small number of quantum trajectories to obtain accurate quantum results on some types of open quantum systems that are not amenable to standard quantum approaches involving basis set expansions or Eulerian space-fixed grids.

Computation of the Complex Probability Function

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

Trainer, Amelia Jo; Ledwith, Patrick John

The complex probability function is important in many areas of physics and many techniques have been developed in an attempt to compute it for some z quickly and e ciently. Most prominent are the methods that use Gauss-Hermite quadrature, which uses the roots of the n th degree Hermite polynomial and corresponding weights to approximate the complex probability function. This document serves as an overview and discussion of the use, shortcomings, and potential improvements on the Gauss-Hermite quadrature for the complex probability function.

Probability and Quantum Paradigms: the Interplay

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

Kracklauer, A. F.

Since the introduction of Born's interpretation of quantum wave functions as yielding the probability density of presence, Quantum Theory and Probability have lived in a troubled symbiosis. Problems arise with this interpretation because quantum probabilities exhibit features alien to usual probabilities, namely non Boolean structure and non positive-definite phase space probability densities. This has inspired research into both elaborate formulations of Probability Theory and alternate interpretations for wave functions. Herein the latter tactic is taken and a suggested variant interpretation of wave functions based on photo detection physics proposed, and some empirical consequences are considered. Although incomplete in a fewmore » details, this variant is appealing in its reliance on well tested concepts and technology.« less

Probability and Quantum Paradigms: the Interplay

NASA Astrophysics Data System (ADS)

Kracklauer, A. F.

2007-12-01

Since the introduction of Born's interpretation of quantum wave functions as yielding the probability density of presence, Quantum Theory and Probability have lived in a troubled symbiosis. Problems arise with this interpretation because quantum probabilities exhibit features alien to usual probabilities, namely non Boolean structure and non positive-definite phase space probability densities. This has inspired research into both elaborate formulations of Probability Theory and alternate interpretations for wave functions. Herein the latter tactic is taken and a suggested variant interpretation of wave functions based on photo detection physics proposed, and some empirical consequences are considered. Although incomplete in a few details, this variant is appealing in its reliance on well tested concepts and technology.

Craig's XY distribution and the statistics of Lagrangian power in two-dimensional turbulence

NASA Astrophysics Data System (ADS)

Bandi, Mahesh M.; Connaughton, Colm

2008-03-01

We examine the probability distribution function (PDF) of the energy injection rate (power) in numerical simulations of stationary two-dimensional (2D) turbulence in the Lagrangian frame. The simulation is designed to mimic an electromagnetically driven fluid layer, a well-documented system for generating 2D turbulence in the laboratory. In our simulations, the forcing and velocity fields are close to Gaussian. On the other hand, the measured PDF of injected power is very sharply peaked at zero, suggestive of a singularity there, with tails which are exponential but asymmetric. Large positive fluctuations are more probable than large negative fluctuations. It is this asymmetry of the tails which leads to a net positive mean value for the energy input despite the most probable value being zero. The main features of the power distribution are well described by Craig’s XY distribution for the PDF of the product of two correlated normal variables. We show that the power distribution should exhibit a logarithmic singularity at zero and decay exponentially for large absolute values of the power. We calculate the asymptotic behavior and express the asymmetry of the tails in terms of the correlation coefficient of the force and velocity. We compare the measured PDFs with the theoretical calculations and briefly discuss how the power PDF might change with other forcing mechanisms.

Craig's XY distribution and the statistics of Lagrangian power in two-dimensional turbulence.

PubMed

Bandi, Mahesh M; Connaughton, Colm

2008-03-01

We examine the probability distribution function (PDF) of the energy injection rate (power) in numerical simulations of stationary two-dimensional (2D) turbulence in the Lagrangian frame. The simulation is designed to mimic an electromagnetically driven fluid layer, a well-documented system for generating 2D turbulence in the laboratory. In our simulations, the forcing and velocity fields are close to Gaussian. On the other hand, the measured PDF of injected power is very sharply peaked at zero, suggestive of a singularity there, with tails which are exponential but asymmetric. Large positive fluctuations are more probable than large negative fluctuations. It is this asymmetry of the tails which leads to a net positive mean value for the energy input despite the most probable value being zero. The main features of the power distribution are well described by Craig's XY distribution for the PDF of the product of two correlated normal variables. We show that the power distribution should exhibit a logarithmic singularity at zero and decay exponentially for large absolute values of the power. We calculate the asymptotic behavior and express the asymmetry of the tails in terms of the correlation coefficient of the force and velocity. We compare the measured PDFs with the theoretical calculations and briefly discuss how the power PDF might change with other forcing mechanisms.

Measurement of excitation functions of evaporation residues in the 16O+124Sn reaction and investigation of the dependence of incomplete fusion dynamics on entrance channel parameters

NASA Astrophysics Data System (ADS)

Singh, D.; Linda, Sneha B.; Giri, Pankaj K.; Mahato, Amritraj; Tripathi, R.; Kumar, Harish; Tali, Suhail A.; Parashari, Siddharth; Ali, Asif; Dubey, Rakesh; Ansari, M. Afzal; Kumar, R.; Muralithar, S.; Singh, R. P.

2018-06-01

Excitation functions for the 11 evaporation residues populated through complete and/or incomplete fusion in 16O+124Sn system at low projectile energies ≈3 -7 MeV /nucleon have been measured. Recoil catcher activation technique followed by offline γ -ray spectrometry has been employed. Some of the evaporation residues are found to have contributions from precursor decays. The precursor contributions have been separated out from the measured cumulative cross-sections of evaporation residues. Independent cross-sections are compared with statistical model code PACE-4 predictions. The evaporation residues produced through x n and pxn channels are found to be well reproduced with the PACE-4 predictions after subtraction of precursor decay contributions. A substantial enhancement in the measured excitation functions over their theoretical predictions for the evaporation residues produced in α -emitting channels has been observed, which is attributed to the presence of incomplete fusion of projectile with target at these low energies. The present study shows that the incomplete fusion and the break-up probability of the incident 16O into α clusters (i.e., break-up of 16O into 12C+α and/or 8Be+8Be ) increases with projectile energy. The present data suggests that the deformation of target is highlighting the important role to affect the ICF reactions independently with different projectiles. The comparison of the present study with literature data also shows that the ICF probability depends on various entrance channel parameters, namely, projectile energy, entrance channel mass-asymmetry, α -Q value, Coulomb factor (ZPZT) , deformation parameter (β2), and their combinations. Moreover, the combined parameters ZPZT.β2 and μECAS.β2 are not found suitable to explain whole ICF characteristics, particularly for spherical and slightly deformed targets. On the other hand, the combined parameter ZPZT.μECAS has been found to explain more precisely the ICF dynamics as compared to other single and combined entrance channel parameters.

Ab initio MCHF structural calculations of Mg-like cerium

NASA Astrophysics Data System (ADS)

Wajid, Abdul; Jabeen, S.; Husain, Abid

2018-05-01

Energy levels and emission line wavelengths of high-Z materials are useful for impurity diagnostics in the next generation fusion devices. For this here we have calculated E1, M2 transitions, oscillator strengths, and transition probabilities for transitions among the terms belonging to the 2p63s2, 2p63s3p, 2p63p2 and 2p63s3d for the Magnesium like cerium (Ce XLVII) using the GRASP2K package based on the fully relativistic multi-configuration Dirac-Fock method. The electron correlation effects, Breit interaction and quantum electrodynamics effects to the atomic state wave functions and the corresponding energies have been taken into account.

Results from the search for eV-sterile neutrinos with IceCube

NASA Astrophysics Data System (ADS)

Argüelles, Carlos A.; IceCube Collaboration

2017-09-01

The IceCube neutrino telescope at the South Pole has measured the atmospheric muon neutrino spectrum as a function of zenith angle and energy. Using IceCubes full detector configuration we have performed searches for eV-scale sterile neutrinos. Such a sterile neutrino, motivated by the anomalies observed in short-baseline experiments, is expected to have a significant effect on {\\bar{ν }}μ survival probability due to matter-induced resonant effects for energies of order 1 TeV. This effect makes this search unique and sensitive to small sterile mixing angle values. This work comprises results obtained using up-going muon neutrinos taken with one year of full detector configuration.

Colloids exposed to random potential energy landscapes: From particle number density to particle-potential and particle-particle interactions

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

Bewerunge, Jörg; Capellmann, Ronja F.; Platten, Florian

2016-07-28

Colloidal particles were exposed to a random potential energy landscape that has been created optically via a speckle pattern. The mean particle density as well as the potential roughness, i.e., the disorder strength, were varied. The local probability density of the particles as well as its main characteristics were determined. For the first time, the disorder-averaged pair density correlation function g{sup (1)}(r) and an analogue of the Edwards-Anderson order parameter g{sup (2)}(r), which quantifies the correlation of the mean local density among disorder realisations, were measured experimentally and shown to be consistent with replica liquid state theory results.

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.

Multiple mobility edges in a 1D Aubry chain with Hubbard interaction in presence of electric field: Controlled electron transport

NASA Astrophysics Data System (ADS)

Saha, Srilekha; Maiti, Santanu K.; Karmakar, S. N.

2016-09-01

Electronic behavior of a 1D Aubry chain with Hubbard interaction is critically analyzed in presence of electric field. Multiple energy bands are generated as a result of Hubbard correlation and Aubry potential, and, within these bands localized states are developed under the application of electric field. Within a tight-binding framework we compute electronic transmission probability and average density of states using Green's function approach where the interaction parameter is treated under Hartree-Fock mean field scheme. From our analysis we find that selective transmission can be obtained by tuning injecting electron energy, and thus, the present model can be utilized as a controlled switching device.

Picosecond laser ablation of poly-L-lactide: Effect of crystallinity on the material response

NASA Astrophysics Data System (ADS)

Ortiz, Rocío; Quintana, Iban; Etxarri, Jon; Lejardi, Ainhoa; Sarasua, Jose-Ramon

2011-11-01

The picosecond laser ablation of poly-L-lactide (PLLA) as a function of laser fluence and degree of crystallinity was examined. The ablation parameters and the surface modifications were analyzed under various irradiation conditions using laser wavelengths ranging from the ultraviolet through the visible. When processing the amorphous PLLA, both energy threshold and topography varied considerably depending on laser wavelength. Laser irradiation showed a reduction in the energy ablation threshold as the degree of crystallinity increased, probably related to photomechanical effects involved in laser ablation with ultra-short pulses and the lower stress accommodation behavior of semicrystalline polymers. In particular, cooperative chain motions are impeded by the higher degree of crystallinity, showing fragile mechanical behavior and lower energy dissipation. The experimental results on ablation rate versus laser energy showed that UV laser ablation on semicrystalline PLLA was more efficient than the visible ablation, i.e., it exhibits higher etch rates over a wide range of pulse energy conditions. These results were interpreted in terms of photo-thermal and photo-chemical response of polymers as a function of material micro-structure and incident laser wavelength. High quality micro-grooves were produced in amorphous PLLA, reveling the potential of ultra-fast laser processing technique in the field of micro-structuring biocompatible and biodegradable polymers for biomedical applications.

The 5-10 keV AGN luminosity function at 0.01 < z < 4.0

NASA Astrophysics Data System (ADS)

Fotopoulou, S.; Buchner, J.; Georgantopoulos, I.; Hasinger, G.; Salvato, M.; Georgakakis, A.; Cappelluti, N.; Ranalli, P.; Hsu, L. T.; Brusa, M.; Comastri, A.; Miyaji, T.; Nandra, K.; Aird, J.; Paltani, S.

2016-03-01

The active galactic nuclei (AGN) X-ray luminosity function traces actively accreting supermassive black holes and is essential for the study of the properties of the AGN population, black hole evolution, and galaxy-black hole coevolution. Up to now, the AGN luminosity function has been estimated several times in soft (0.5-2 keV) and hard X-rays (2-10 keV). AGN selection in these energy ranges often suffers from identification and redshift incompleteness and, at the same time, photoelectric absorption can obscure a significant amount of the X-ray radiation. We estimate the evolution of the luminosity function in the 5-10 keV band, where we effectively avoid the absorbed part of the spectrum, rendering absorption corrections unnecessary up to NH ~ 1023 cm-2. Our dataset is a compilation of six wide, and deep fields: MAXI, HBSS, XMM-COSMOS, Lockman Hole, XMM-CDFS, AEGIS-XD, Chandra-COSMOS, and Chandra-CDFS. This extensive sample of ~1110 AGN (0.01 < z < 4.0, 41 < log Lx < 46) is 98% redshift complete with 68% spectroscopic redshifts. For sources lacking a spectroscopic redshift estimation we use the probability distribution function of photometric redshift estimation specifically tuned for AGN, and a flat probability distribution function for sources with no redshift information. We use Bayesian analysis to select the best parametric model from simple pure luminosity and pure density evolution to more complicated luminosity and density evolution and luminosity-dependent density evolution (LDDE). We estimate the model parameters that describe best our dataset separately for each survey and for the combined sample. We show that, according to Bayesian model selection, the preferred model for our dataset is the LDDE. Our estimation of the AGN luminosity function does not require any assumption on the AGN absorption and is in good agreement with previous works in the 2-10 keV energy band based on X-ray hardness ratios to model the absorption in AGN up to redshift three. Our sample does not show evidence of a rapid decline of the AGN luminosity function up to redshift four.

Glucose and lactate as metabolic constraints on presynaptic transmission at an excitatory synapse.

PubMed

Lucas, Sarah J; Michel, Christophe B; Marra, Vincenzo; Smalley, Joshua L; Hennig, Matthias H; Graham, Bruce P; Forsythe, Ian D

2018-05-01

Synapses have high energy demands which increase during intense activity. We show that presynaptic terminals can utilise extracellular glucose or lactate to generate energy to maintain synaptic transmission. Reducing energy substrates induces a metabolic stress: presynaptic ATP depletion impaired synaptic transmission through a reduction in the number of functional synaptic vesicle release sites and a slowing of vesicle pool replenishment, without a consistent change in release probability. Metabolic function is compromised in many pathological conditions (e.g. stroke, traumatic brain injury and neurodegeneration). Knowledge of how synaptic transmission is constrained by metabolic stress, especially during intense brain activity, will provide insights to improve cognition following pathological insults. The synapse has high energy demands, which increase during intense activity. Presynaptic ATP production depends on substrate availability and usage will increase during activity, which in turn could influence transmitter release and information transmission. We investigated transmitter release at the mouse calyx of Held synapse using glucose or lactate (10, 1 or 0 mm) as the extracellular substrates while inducing metabolic stress. High-frequency stimulation (HFS) and recovery paradigms evoked trains of EPSCs monitored under voltage-clamp. Whilst postsynaptic intracellular ATP was stabilised by diffusion from the patch pipette, depletion of glucose increased EPSC depression during HFS and impaired subsequent recovery. Computational modelling of these data demonstrated a reduction in the number of functional release sites and slowed vesicle pool replenishment during metabolic stress, with little change in release probability. Directly depleting presynaptic terminal ATP impaired transmitter release in an analogous manner to glucose depletion. In the absence of glucose, presynaptic terminal metabolism could utilise lactate from the aCSF and this was blocked by inhibition of monocarboxylate transporters (MCTs). MCT inhibitors significantly suppressed transmission in low glucose, implying that lactate is a presynaptic substrate. Additionally, block of glycogenolysis accelerated synaptic transmission failure in the absence of extracellular glucose, consistent with supplemental supply of lactate by local astrocytes. We conclude that both glucose and lactate support presynaptic metabolism and that limited availability, exacerbated by high-intensity firing, constrains presynaptic ATP, impeding transmission through a reduction in functional presynaptic release sites as vesicle recycling slows when ATP levels are low. © 2018 The Authors. The Journal of Physiology © 2018 The Physiological Society.

Energy from Redox Disproportionation of Sugar Carbon Drives Biotic and Abiotic Synthesis

NASA Technical Reports Server (NTRS)

Weber, Arthur L.

1997-01-01

To identify the energy source that drives the biosynthesis of amino acids, lipids, and nucleotides from glucose, we calculated the free energy change due to redox disproportionation of the substrate carbon of: (1) 26-carbon fermentation reactions and (2) the biosynthesis of amino acids and lipids of E. coli from glucose. The free energy (cal/mmol of carbon) of these reactions was plotted as a function of the degree of redox disproportionation of carbon (disproportionative electron transfers (mmol)/mmol of carbon). The zero intercept and proportionality between energy yield and degree of redox disproportionation exhibited by this plot demonstrate that redox disproportionation is the principal energy source of these redox reactions (slope of linear fit = -10.4 cal/mmol of disproportionative electron transfers). The energy and disproportionation values of E. coli amino acid and lipid biosynthesis from glucose lie near this linear curve fit with redox disproportionation accounting for 84% and 96% (and ATP only 6% and 1 %) of the total energy of amino acid and lipid biosynthesis, respectively. These observations establish that redox disproportionation of carbon, and not ATP, is the primary energy source driving amino acid and lipid biosynthesis from glucose. In contrast, we found that nucteotide biosynthesis involves very little redox disproportionation, and consequently depends almost entirely on ATP for energy. The function of sugar redox disproportionation as the major source of free energy for the biosynthesis of amino acids and lipids suggests that sugar disproportionation played a central role in the origin of metabolism, and probably the origin of life.

Energy from Redox Disproportionation of Sugar Carbon Drives Biotic and Abiotic Synthesis

NASA Technical Reports Server (NTRS)

Weber, Arthur L.

1997-01-01

To identify the energy source that drives the biosynthesis of amino acids, lipids, and nucleotides from glucose, we calculated the free energy change due to redox disproportionation of the substrate carbon of: (1) 26-carbon fermentation reactions and (2) the biosynthesis of amino acids and lipids of E. coli from glucose. The free energy (cal/mmol of carbon) of these reactions was plotted as a function of the degree of redox disproportionation of carbon (disproportionative electron transfers (mmol)/mmol of carbon). The zero intercept and proportionality between energy yield and degree of redox disproportionation exhibited by this plot demonstrate that redox disproportionation is the principal energy source of these redox reactions (slope of linear fit = -10.4 cal/mmol of disproportionative electron transfers). The energy and disproportionation values of E. coli amino acid and lipid biosynthesis from glucose lie near this linear curve fit with redox disproportionation accounting for 84% and 96% (and ATP only 6% and 1%) of the total energy of amino acid and lipid biosynthesis, respectively. These observations establish that redox disproportionation of carbon, and not ATP, is the primary energy source driving amino acid and lipid biosynthesis from glucose. In contrast, we found that nucleotide biosynthesis involves very little redox disproportionation, and consequently depends almost entirely on ATP for energy. The function of sugar redox disproportionation as the major source of free energy for the biosynthesis of amino acids and lipids suggests that sugar disproportionation played a central role in the origin of metabolism, and probably the origin of life.

Activity interference and noise annoyance

NASA Astrophysics Data System (ADS)

Hall, F. L.; Taylor, S. M.; Birnie, S. E.

1985-11-01

Debate continues over differences in the dose-response functions used to predict the annoyance at different sources of transportation noise. This debate reflects the lack of an accepted model of noise annoyance in residential communities. In this paper a model is proposed which is focussed on activity interference as a central component mediating the relationship between noise exposure and annoyance. This model represents a departure from earlier models in two important respects. First, single event noise levels (e.g., maximum levels, sound exposure level) constitute the noise exposure variables in place of long-term energy equivalent measures (e.g., 24-hour Leq or Ldn). Second, the relationships within the model are expressed as probabilistic rather than deterministic equations. The model has been tested by using acoustical and social survey data collected at 57 sites in the Toronto region exposed to aircraft, road traffic or train noise. Logit analysis was used to estimate two sets of equations. The first predicts the probability of activity interference as a function of event noise level. Four types of interference are included: indoor speech, outdoor speech, difficulty getting to sleep and awakening. The second set predicts the probability of annoyance as a function of the combination of activity interferences. From the first set of equations, it was possible to estimate a function for indoor speech interference only. In this case, the maximum event level was the strongest predictor. The lack of significant results for the other types of interference is explained by the limitations of the data. The same function predicts indoor speech interference for all three sources—road, rail and aircraft noise. The results for the second set of equations show strong relationships between activity interference and the probability of annoyance. Again, the parameters of the logit equations are similar for the three sources. A trial application of the model predicts a higher probability of annoyance for aircraft than for road traffic situations with the same 24-hour Leq. This result suggests that the model may account for previously reported source differences in annoyance.

Analysis of TPA Pulsed-Laser-Induced Single-Event Latchup Sensitive-Area

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

Wang, Peng; Sternberg, Andrew L.; Kozub, John A.

Two-photon absorption (TPA) testing is employed to analyze the laser-induced latchup sensitive-volume (SV) of a specially designed test structure. This method takes into account the existence of an onset region in which the probability of triggering latchup transitions from zero to one as the laser pulse energy increases. This variability is attributed to pulse-to-pulse variability, uncertainty in measurement of the pulse energy, and variation in local carrier density and temperature. For each spatial position, the latchup probability associated with a given energy is calculated from multiple pulses. The latchup probability data are well-described by a Weibull distribution. The results showmore » that the area between p-n-p-n cell structures is more sensitive than the p+ and n+ source areas, and locations far from the well contacts are more sensitive than those near the contact region. The transition from low probability of latchup to high probability is more abrupt near the source contacts than it is for the surrounding areas.« less

Analysis of TPA Pulsed-Laser-Induced Single-Event Latchup Sensitive-Area

DOE PAGES

Wang, Peng; Sternberg, Andrew L.; Kozub, John A.; ...

2017-12-07

Two-photon absorption (TPA) testing is employed to analyze the laser-induced latchup sensitive-volume (SV) of a specially designed test structure. This method takes into account the existence of an onset region in which the probability of triggering latchup transitions from zero to one as the laser pulse energy increases. This variability is attributed to pulse-to-pulse variability, uncertainty in measurement of the pulse energy, and variation in local carrier density and temperature. For each spatial position, the latchup probability associated with a given energy is calculated from multiple pulses. The latchup probability data are well-described by a Weibull distribution. The results showmore » that the area between p-n-p-n cell structures is more sensitive than the p+ and n+ source areas, and locations far from the well contacts are more sensitive than those near the contact region. The transition from low probability of latchup to high probability is more abrupt near the source contacts than it is for the surrounding areas.« less

Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

NASA Astrophysics Data System (ADS)

Elward, Jennifer Mary

Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the changing composition of the particle. It has also been found through this work that the explicitly correlated method performs very well when computing these properties as it provides a feasible computational route to compare to both experimental and other theoretical results.

The non-equilibrium statistical mechanics of a simple geophysical fluid dynamics model

NASA Astrophysics Data System (ADS)

Verkley, Wim; Severijns, Camiel

2014-05-01

Lorenz [1] has devised a dynamical system that has proved to be very useful as a benchmark system in geophysical fluid dynamics. The system in its simplest form consists of a periodic array of variables that can be associated with an atmospheric field on a latitude circle. The system is driven by a constant forcing, is damped by linear friction and has a simple advection term that causes the model to behave chaotically if the forcing is large enough. Our aim is to predict the statistics of Lorenz' model on the basis of a given average value of its total energy - obtained from a numerical integration - and the assumption of statistical stationarity. Our method is the principle of maximum entropy [2] which in this case reads: the information entropy of the system's probability density function shall be maximal under the constraints of normalization, a given value of the average total energy and statistical stationarity. Statistical stationarity is incorporated approximately by using `stationarity constraints', i.e., by requiring that the average first and possibly higher-order time-derivatives of the energy are zero in the maximization of entropy. The analysis [3] reveals that, if the first stationarity constraint is used, the resulting probability density function rather accurately reproduces the statistics of the individual variables. If the second stationarity constraint is used as well, the correlations between the variables are also reproduced quite adequately. The method can be generalized straightforwardly and holds the promise of a viable non-equilibrium statistical mechanics of the forced-dissipative systems of geophysical fluid dynamics. [1] E.N. Lorenz, 1996: Predictability - A problem partly solved, in Proc. Seminar on Predictability (ECMWF, Reading, Berkshire, UK), Vol. 1, pp. 1-18. [2] E.T. Jaynes, 2003: Probability Theory - The Logic of Science (Cambridge University Press, Cambridge). [3] W.T.M. Verkley and C.A. Severijns, 2014: The maximum entropy principle applied to a dynamical system proposed by Lorenz, Eur. Phys. J. B, 87:7, http://dx.doi.org/10.1140/epjb/e2013-40681-2 (open access).

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tanış, Emine; Babur Sas, Emine; Kurban, Mustafa; Kurt, Mustafa

2018-02-01

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. 1H, 13C NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A2 form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra.

Calculation of low-Z impurity pellet induced fluxes of charge exchange neutral particles escaping from magnetically confined toroidal plasmas.

PubMed

Goncharov, P R; Ozaki, T; Sudo, S; Tamura, N; Tolstikhina, I Yu; Sergeev, V Yu

2008-10-01

Measurements of energy- and time-resolved neutral hydrogen and helium fluxes from an impurity pellet ablation cloud, referred to as pellet charge exchange or PCX experiments, can be used to study local fast ion energy distributions in fusion plasmas. The estimation of the local distribution function f(i)(E) of fast ions entering the cloud requires knowledge of both the fraction F(0)(E) of incident ions exiting the cloud as neutral atoms and the attenuation factor A(E,rho) describing the loss of fast atoms in the plasma. Determination of A(E,rho), in turn, requires the total stopping cross section sigma(loss) of neutral atoms in the plasma and the Jacobian reflecting the measurement geometry and the magnetic surface shape. The obtained functions F(0)(E) and A(E,rho) enter multiplicatively into the probability density for escaping neutral particle kinetic energy. A general calculation scheme has been developed and realized as a FORTRAN code, which is to be applied for the calculation of f(i)(E) from PCX experimental results obtained with low-Z impurity pellets.

Function of a large biarticular hip and knee extensor during walking and running in guinea fowl (Numida meleagris).

PubMed

Carr, Jennifer A; Ellerby, David J; Marsh, Richard L

2011-10-15

Physiological and anatomical evidence suggests that in birds the iliotibialis lateralis pars postacetabularis (ILPO) is functionally important for running. Incorporating regional information, we estimated the mean sarcomere strain trajectory and electromyographic (EMG) amplitude of the ILPO during level and incline walking and running. Using these data and data in the literature of muscle energy use, we examined three hypotheses: (1) active lengthening will occur on the ascending limb of the length-tension curve to avoid potential damage caused by stretch on the descending limb; (2) the active strain cycle will shift to favor active shortening when the birds run uphill and shortening will occur on the plateau and shallow ascending limb of the length-tension curve; and (3) measures of EMG intensity will correlate with energy use when the mechanical function of the muscle is similar. Supporting the first hypothesis, we found that the mean sarcomere lengths at the end of active lengthening during level locomotion were smaller than the predicted length at the start of the plateau of the length-tension curve. Supporting the second hypothesis, the magnitude of active lengthening decreased with increasing slope, whereas active shortening increased. In evaluating the relationship between EMG amplitude and energy use (hypothesis 3), we found that although increases in EMG intensity with speed, slope and loading were positively correlated with muscle energy use, the quantitative relationships between these variables differed greatly under different conditions. The relative changes in EMG intensity and energy use by the muscle probably varied because of changes in the mechanical function of the muscle that altered the ratio of muscle energy use to active muscle volume. Considering the overall function of the cycle of active lengthening and shortening of the fascicles of the ILPO, we conclude that the function of active lengthening is unlikely to be energy conservation and may instead be related to promoting stability at the knee. The work required to lengthen the ILPO during stance is provided by co-contracting knee flexors. We suggest that this potentially energetically expensive co-contraction serves to stabilize the knee in early stance by increasing the mechanical impedance of the joint.

Acute damage threshold for infrared neural stimulation of the cochlea: functional and histological evaluation.

PubMed

Goyal, Vinay; Rajguru, Suhrud; Matic, Agnella I; Stock, Stuart R; Richter, Claus-Peter

2012-11-01

This article provides a mini review of the current state of infrared neural stimulation (INS), and new experimental results concerning INS damage thresholds. INS promises to be an attractive alternative for neural interfaces. With this method, one can attain spatially selective neural stimulation that is not possible with electrical stimulation. INS is based on the delivery of short laser pulses that result in a transient temperature increase in the tissue and depolarize the neurons. At a high stimulation rate and/or high pulse energy, the method bears the risk of thermal damage to the tissue from the instantaneous temperature increase or from potential accumulation of thermal energy. With the present study, we determined the injury thresholds in guinea pig cochleae for acute INS using functional measurements (compound action potentials) and histological evaluation. The selected laser parameters for INS were the wavelength (λ = 1,869 nm), the pulse duration (100 μs), the pulse repetition rate (250 Hz), and the radiant energy (0-127 μJ/pulse). For up to 5 hr of continuous irradiation at 250 Hz and at radiant energies up to 25 μJ/pulse, we did not observe any functional or histological damage in the cochlea. Functional loss was observed for energies above 25 μJ/pulse and the probability of injury to the target tissue resulting in functional loss increased with increasing radiant energy. Corresponding cochlear histology from control animals and animals exposed to 98 or 127 μJ/pulse at 250 Hz pulse repetition rate did not show a loss of spiral ganglion cells, hair cells, or other soft tissue structures of the organ of Corti. Light microscopy did not reveal any structural changes in the soft tissue either. Additionally, microcomputed tomography was used to visualize the placement of the optical fiber within the cochlea. Copyright © 2012 Wiley Periodicals, Inc.

Pressure-strain-rate events in homogeneous turbulent shear flow

NASA Technical Reports Server (NTRS)

Brasseur, James G.; Lee, Moon J.

1988-01-01

A detailed study of the intercomponent energy transfer processes by the pressure-strain-rate in homogeneous turbulent shear flow is presented. Probability density functions (pdf's) and contour plots of the rapid and slow pressure-strain-rate show that the energy transfer processes are extremely peaky, with high-magnitude events dominating low-magnitude fluctuations, as reflected by very high flatness factors of the pressure-strain-rate. A concept of the energy transfer class was applied to investigate details of the direction as well as magnitude of the energy transfer processes. In incompressible flow, six disjoint energy transfer classes exist. Examination of contours in instantaneous fields, pdf's and weighted pdf's of the pressure-strain-rate indicates that in the low magnitude regions all six classes play an important role, but in the high magnitude regions four classes of transfer processes, dominate. The contribution to the average slow pressure-strain-rate from the high magnitude fluctuations is only 50 percent or less. The relative significance of high and low magnitude transfer events is discussed.

Identifying Greater Sage-Grouse source and sink habitats for conservation planning in an energy development landscape.

PubMed

Kirol, Christopher P; Beck, Jeffrey L; Huzurbazar, Snehalata V; Holloran, Matthew J; Miller, Scott N

2015-06-01

Conserving a declining species that is facing many threats, including overlap of its habitats with energy extraction activities, depends upon identifying and prioritizing the value of the habitats that remain. In addition, habitat quality is often compromised when source habitats are lost or fragmented due to anthropogenic development. Our objective was to build an ecological model to classify and map habitat quality in terms of source or sink dynamics for Greater Sage-Grouse (Centrocercus urophasianus) in the Atlantic Rim Project Area (ARPA), a developing coalbed natural gas field in south-central Wyoming, USA. We used occurrence and survival modeling to evaluate relationships between environmental and anthropogenic variables at multiple spatial scales and for all female summer life stages, including nesting, brood-rearing, and non-brooding females. For each life stage, we created resource selection functions (RSFs). We weighted the RSFs and combined them to form a female summer occurrence map. We modeled survival also as a function of spatial variables for nest, brood, and adult female summer survival. Our survival-models were mapped as survival probability functions individually and then combined with fixed vital rates in a fitness metric model that, when mapped, predicted habitat productivity (productivity map). Our results demonstrate a suite of environmental and anthropogenic variables at multiple scales that were predictive of occurrence and survival. We created a source-sink map by overlaying our female summer occurrence map and productivity map to predict habitats contributing to population surpluses (source habitats) or deficits (sink habitat) and low-occurrence habitats on the landscape. The source-sink map predicted that of the Sage-Grouse habitat within the ARPA, 30% was primary source, 29% was secondary source, 4% was primary sink, 6% was secondary sink, and 31% was low occurrence. Our results provide evidence that energy development and avoidance of energy infrastructure were probably reducing the amount of source habitat within the ARPA landscape. Our source-sink map provides managers with a means of prioritizing habitats for conservation planning based on source and sink dynamics. The spatial identification of high value (i.e., primary source) as well as suboptimal (i.e., primary sink) habitats allows for informed energy development to minimize effects on local wildlife populations.

Displacement damage and predicted non-ionizing energy loss in GaAs

NASA Astrophysics Data System (ADS)

Gao, Fei; Chen, Nanjun; Hernandez-Rivera, Efrain; Huang, Danhong; LeVan, Paul D.

2017-03-01

Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been applied to study the defect production for lattice atom recoil energies from 500 eV to 20 keV in gallium arsenide (GaAs). At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters. However, a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies larger than 2 keV. The results reveal a non-linear defect production that increases with the PKA energy. The damage density within a cascade core is evaluated, and used to develop a model that describes a new energy partition function. Based on the MD results, we have developed a model to determine the non-ionizing energy loss (NIEL) in GaAs, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The calculated NIEL predictions are compared with the available data, thus validating the NIEL model developed in this study.

Wavelets and spacetime squeeze

NASA Technical Reports Server (NTRS)

Han, D.; Kim, Y. S.; Noz, Marilyn E.

1993-01-01

It is shown that the wavelet is the natural language for the Lorentz covariant description of localized light waves. A model for covariant superposition is constructed for light waves with different frequencies. It is therefore possible to construct a wave function for light waves carrying a covariant probability interpretation. It is shown that the time-energy uncertainty relation (Delta(t))(Delta(w)) is approximately 1 for light waves is a Lorentz-invariant relation. The connection between photons and localized light waves is examined critically.

Reliability assessment of multiple quantum well avalanche photodiodes

NASA Technical Reports Server (NTRS)

Yun, Ilgu; Menkara, Hicham M.; Wang, Yang; Oguzman, Isamil H.; Kolnik, Jan; Brennan, Kevin F.; May, Gray S.; Wagner, Brent K.; Summers, Christopher J.

1995-01-01

The reliability of doped-barrier AlGaAs/GsAs multi-quantum well avalanche photodiodes fabricated by molecular beam epitaxy is investigated via accelerated life tests. Dark current and breakdown voltage were the parameters monitored. The activation energy of the degradation mechanism and median device lifetime were determined. Device failure probability as a function of time was computed using the lognormal model. Analysis using the electron beam induced current method revealed the degradation to be caused by ionic impurities or contamination in the passivation layer.

Accelerating calculations of RNA secondary structure partition functions using GPUs

PubMed Central

2013-01-01

Background RNA performs many diverse functions in the cell in addition to its role as a messenger of genetic information. These functions depend on its ability to fold to a unique three-dimensional structure determined by the sequence. The conformation of RNA is in part determined by its secondary structure, or the particular set of contacts between pairs of complementary bases. Prediction of the secondary structure of RNA from its sequence is therefore of great interest, but can be computationally expensive. In this work we accelerate computations of base-pair probababilities using parallel graphics processing units (GPUs). Results Calculation of the probabilities of base pairs in RNA secondary structures using nearest-neighbor standard free energy change parameters has been implemented using CUDA to run on hardware with multiprocessor GPUs. A modified set of recursions was introduced, which reduces memory usage by about 25%. GPUs are fastest in single precision, and for some hardware, restricted to single precision. This may introduce significant roundoff error. However, deviations in base-pair probabilities calculated using single precision were found to be negligible compared to those resulting from shifting the nearest-neighbor parameters by a random amount of magnitude similar to their experimental uncertainties. For large sequences running on our particular hardware, the GPU implementation reduces execution time by a factor of close to 60 compared with an optimized serial implementation, and by a factor of 116 compared with the original code. Conclusions Using GPUs can greatly accelerate computation of RNA secondary structure partition functions, allowing calculation of base-pair probabilities for large sequences in a reasonable amount of time, with a negligible compromise in accuracy due to working in single precision. The source code is integrated into the RNAstructure software package and available for download at http://rna.urmc.rochester.edu. PMID:24180434

Relativistic many-body calculations of excitation energies, oscillator strengths, transition rates, and lifetimes in samarium like ions

NASA Astrophysics Data System (ADS)

Safronova, Ulyana; Safronova, Alla; Beiersdorfer, Peter

2013-05-01

Excitation energies, oscillator strengths, transition probabilities, and lifetimes are calculated for (5s2 + 5p2 + 5d2 + 5 s 5 d + 5 s 5 g + 5 p 5 f) - (5 s 5 p + 5 s 5 f + 5 p 5 d + 5 p 5 g) electric dipole transitions in Sm-like ions with nuclear charge Z ranging from 74 to 100. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate retarded E1 matrix elements in length and velocity forms. The calculations start from a 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f14 Dirac-Fock potential. First-order perturbation theory is used to obtain intermediate coupling coefficients, and the second-order RMBPT is used to determine the matrix elements. The contributions from negative-energy states are included in the second-order E1 matrix elements to achieve agreement between length-form and velocity-form amplitudes. The resulting transition energies and transition probabilities, and lifetimes for Sm-like W12+ are compared with results obtained by the relativistic Hartree-Fock approximation (COWAN code) to estimate contribution of the 4 f -core-excited states. Trends of excitation energies and oscillator strengths as function of nuclear charge Z are shown graphically for selected states and transitions. This work provides a number of yet unmeasured properti. This research was sponsored by the grant DE-FG02-08ER54951.

Uncertainty plus Prior Equals Rational Bias: An Intuitive Bayesian Probability Weighting Function

ERIC Educational Resources Information Center

Fennell, John; Baddeley, Roland

2012-01-01

Empirical research has shown that when making choices based on probabilistic options, people behave as if they overestimate small probabilities, underestimate large probabilities, and treat positive and negative outcomes differently. These distortions have been modeled using a nonlinear probability weighting function, which is found in several…

Ground state atoms confined in a real Rydberg and complex Rydberg-Scarf II potential

NASA Astrophysics Data System (ADS)

Mansoori Kermani, Maryam

2017-12-01

In this work, a system of two ground state atoms confined in a one-dimensional real Rydberg potential was modeled. The atom-atom interaction was considered as a nonlocal separable potential (NLSP) of rank one. This potential was assumed because it leads to an analytical solution of the Lippmann-Schwinger equation. The NLSPs are useful in the few body problems that the many-body potential at each point is replaced by a projective two-body nonlocal potential operator. Analytical expressions for the confined particle resolvent were calculated as a key function in this study. The contributions of the bound and virtual states in the complex energy plane were obtained via the derived transition matrix. Since the low energy quantum scattering problems scattering length is an important quantity, the behavior of this parameter was described versus the reduced energy considering various values of potential parameters. In a one-dimensional model, the total cross section in units of the area is not a meaningful property; however, the reflectance coefficient has a similar role. Therefore the reflectance probability and its behavior were investigated. Then a new confined potential via combining the complex absorbing Scarf II potential with the real Rydberg potential, called the Rydberg-Scarf II potential, was introduced to construct a non-Hermitian Hamiltonian. In order to investigate the effect of the complex potential, the scattering length and reflectance coefficient were calculated. It was concluded that in addition to the competition between the repulsive and attractive parts of both potentials, the imaginary part of the complex potential has an important effect on the properties of the system. The complex potential also reduces the reflectance probability via increasing the absorption probability. For all numerical computations, the parameters of a system including argon gas confined in graphite were considered.

Quantum mechanics on phase space: The hydrogen atom and its Wigner functions

NASA Astrophysics Data System (ADS)

Campos, P.; Martins, M. G. R.; Fernandes, M. C. B.; Vianna, J. D. M.

2018-03-01

Symplectic quantum mechanics (SQM) considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ, to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article the Coulomb potential in three dimensions (3D) is resolved completely by using the phase space Schrödinger equation. The Kustaanheimo-Stiefel(KS) transformation is applied and the Coulomb and harmonic oscillator potentials are connected. In this context we determine the energy levels, the amplitude of probability in phase space and correspondent Wigner quasi-distribution functions of the 3D-hydrogen atom described by Schrödinger equation in phase space.

Fission and quasifission of composite systems with Z =108 -120 : Transition from heavy-ion reactions involving S and Ca to Ti and Ni ions

NASA Astrophysics Data System (ADS)

Kozulin, E. M.; Knyazheva, G. N.; Novikov, K. V.; Itkis, I. M.; Itkis, M. G.; Dmitriev, S. N.; Oganessian, Yu. Ts.; Bogachev, A. A.; Kozulina, N. I.; Harca, I.; Trzaska, W. H.; Ghosh, T. K.

2016-11-01

Background: Suppression of compound nucleus formation in the reactions with heavy ions by a quasifission process in dependence on the reaction entrance channel. Purpose: Investigation of fission and quasifission processes in the reactions 36S,48Ca,48Ti , and 64Ni+238U at energies around the Coulomb barrier. Methods: Mass-energy distributions of fissionlike fragments formed in the reaction 48Ti+238U at energies of 247, 258, and 271 MeV have been measured using the double-arm time-of-flight spectrometer CORSET at the U400 cyclotron of the Flerov Laboratory of Nuclear Reactions and compared with mass-energy distributions for the reactions 36S,48Ca,64Ni+238U . Results: The most probable fragment masses as well as total kinetic energies and their dispersions in dependence on the interaction energies have been investigated for asymmetric and symmetric fragments for the studied reactions. The fusion probabilities have been deduced from the analysis of mass-energy distributions. Conclusion: The estimated fusion probability for the reactions S, Ca, Ti, and Ni ions with actinide nuclei shows that it depends exponentially on the mean fissility parameter of the system. For the reactions with actinide nuclei leading to the formation of superheavy elements the fusion probabilities are of several orders of magnitude higher than in the case of cold fusion reactions.

SU-F-T-129: Impact of Radial Fluctuations in RBE for Therapeutic Proton Beams

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

Butkus, M; Palmer, T

Purpose: To evaluate the off axis relative biological effectiveness (RBE) for actively scanned proton beams and determine if a constant radial RBE can be assumed. Methods: The PHITS Monte Carlo code paired with a microscopic analytical function was used to determine probability distribution functions of the lineal energy in 0.3µm diameter spheres throughout a water phantom. Twenty million primary protons were simulated for a 0.6cm diameter pencil beam. Beam energies corresponding to Bragg Peak depths of 50, 100, 150, 200, 250, and 300mm were used and evaluated transversely every millimeter and radially for annuli of 1.0, 2.0, 3.0, 3.2, 3.4,more » 3.6, 4.0, 5.0, 10.0, 15.0, 20.0 and 25.0mm outer radius. The acquired probability distributions were reduced to dose-mean lineal energies and applied to the modified microdosimetric kinetic model, for human submandibular gland (HSG) cells, to calculate relative biological effectiveness (RBE) compared to 60Co beams at the 10% survival threshold. Results: RBE was generally seen to increase as distance from the central axis (CAX) increased. However, this increase was only seen in low dose regions and its overall effects on the transverse biological dose remains low. In the entrance region of the phantom (10mm depth), minimum and maximum calculated RBEs varied between 15.22 and 18.88% for different energies. At the Bragg peak, this difference ranged from 3.15 to 26.77%. Despite these rather large variations the dose-weighted RBE and the CAX RBE varied by less than 0.14% at 10mm depth and less than 0.16% at the Bragg peak. Similarly small variations were found at all depths proximal of the Bragg peak. Conclusion: Although proton RBE does vary radially, its overall effect on biological dose is minimal and the use of a radially constant RBE in treatment planning for scanned proton beams would not produce large errors.« less

Metabolic and Cardiovascular Responses to Upright Cycle Exercise with Leg Blood Flow Reduction

PubMed Central

Ozaki, Hayao; Brechue, William F.; Sakamaki, Mikako; Yasuda, Tomohiro; Nishikawa, Masato; Aoki, Norikazu; Ogita, Futoshi; Abe, Takashi

2010-01-01

The purpose of this study was to examine the metabolic and cardiovascular response to exercise without (CON) or with (BFR) restricted blood flow to the muscles. Ten young men performed upright cycle exercise at 20, 40, and 60% of maximal oxygen uptake, VO2max in both conditions while metabolic and cardiovascular parameters were determined. Pre-exercise VO2 was not different between CON and BFR. Cardiac output (Q) was similar between the two conditions as a 25% reduction in stroke volume (SV) observed in BFR was associated with a 23% higher heart rate (HR) in BFR compared to CON. As a result rate-pressure product (RPP) was higher in the BFR but there was no difference in mean arterial pressure (MAP) or total peripheral resistance (TPR). During exercise, VO2 tended to increase with BFR (~10%) at each workload. Q increased in proportion to exercise intensity and there were no differences between conditions. The increase in SV with exercise was impaired during BFR; being ~20% lower in BFR at each workload. Both HR and RPP were significantly greater at each workload with BFR. MAP and TPR were greater with BFR at 40 and 60% VO2max. In conclusion, the BFR employed impairs exercise SV but central cardiovascular function is maintained by an increased HR. BFR appears to result in a greater energy demand during continuous exercise between 20 and 60% of control VO2max; probably indicated by a higher energy supply and RPP. When incorporating BFR, HR and RPP may not be valid or reliable indicators of exercise intensity. Key points Blood flow reduction (BFR) employed impairs stroke volume (SV) during exercise, but central cardiovascular function is maintained by an increased heart rate (HR). BFR appears to result in a greater energy demand during continuous exercise between 20 and 60% of control VO2max; Probably indicated by a higher energy supply (VO2) and rate-pressure product (HR x systolic blood pressure). PMID:24149689

Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)

NASA Astrophysics Data System (ADS)

Nihill, Kevin J.; Hund, Zachary M.; Muzas, Alberto; Díaz, Cristina; del Cueto, Marcos; Frankcombe, Terry; Plymale, Noah T.; Lewis, Nathan S.; Martín, Fernando; Sibener, S. J.

2016-08-01

Fundamental details concerning the interaction between H2 and CH3-Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H2 and D2 from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H2 compared to the strong RID features observed for D2 over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH3-Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H2 and D2 have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H2 (D2) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H2(D2)/CH3-Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H2 with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

Estimating inelastic heavy-particle - hydrogen collision data. II. Simplified model for ionic collisions and application to barium-hydrogen ionic collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-12-01

Aims: A simplified model is derived for estimating rate coefficients for inelastic processes in low-energy collisions of heavy particles with hydrogen, in particular, the rate coefficients with high and moderate values. Such processes are important for non-local thermodynamic equilibrium modeling of cool stellar atmospheres. Methods: The derived method is based on the asymptotic approach for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: It is found that the rate coefficients are expressed via statistical probabilities and reduced rate coefficients. It is shown that the reduced rate coefficients for neutralization and ion-pair formation processes depend on single electronic bound energies of an atomic particle, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to barium-hydrogen ionic collisions. For the first time, rate coefficients are evaluated for inelastic processes in Ba+ + H and Ba2+ + H- collisions for all transitions between the states from the ground and up to and including the ionic state. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A33

Estimating inelastic heavy-particle-hydrogen collision data. I. Simplified model and application to potassium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-10-01

Aims: We derive a simplified model for estimating atomic data on inelastic processes in low-energy collisions of heavy-particles with hydrogen, in particular for the inelastic processes with high and moderate rate coefficients. It is known that these processes are important for non-LTE modeling of cool stellar atmospheres. Methods: Rate coefficients are evaluated using a derived method, which is a simplified version of a recently proposed approach based on the asymptotic method for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: The rate coefficients are found to be expressed via statistical probabilities and reduced rate coefficients. It turns out that the reduced rate coefficients for mutual neutralization and ion-pair formation processes depend on single electronic bound energies of an atom, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to potassium-hydrogen collisions. For the first time, rate coefficients are evaluated for inelastic processes in K+H and K++H- collisions for all transitions from ground states up to and including ionic states. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A147

Survival probability of an edge Majorana in a one-dimensional p-wave superconducting chain under sudden quenching of parameters

NASA Astrophysics Data System (ADS)

Rajak, Atanu; Dutta, Amit

2014-04-01

We consider the temporal evolution of a zero-energy edge Majorana of a spinless p-wave superconducting chain following a sudden change of a parameter of the Hamiltonian. Starting from one of the topological phases that has an edge Majorana, the system is suddenly driven to the other topological phase or to the (topologically) trivial phases and to the quantum critical points (QCPs) separating these phases. The survival probability of the initial edge Majorana as a function of time is studied following the quench. Interestingly when the chain is quenched to the QCP, we find a nearly perfect oscillation of the survival probability, indicating that the Majorana travels back and forth between two ends, with a time period that scales with the system size. We also generalize to the situation when there is a next-nearest-neighbor hopping in a superconducting chain and there results in a pair of edge Majorana at each end of the chain in the topological phase. We show that the frequency of oscillation of the survival probability gets doubled in this case. We also perform an instantaneous quenching of the Hamiltonian (with two Majorana modes at each end of the chain) to an another Hamiltonian which has only one Majorana mode in equilibrium; the MSP shows oscillations as a function of time with a noticeable decay in the amplitude. On the other hand for a quenching which is reverse to the previous one, the MSP decays rapidly and stays close to zero with fluctuations in amplitude.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Electrostatic field and charge distribution in small charged dielectric droplets

NASA Astrophysics Data System (ADS)

Storozhev, V. B.

2004-08-01

The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm.

Interference in the classical probabilistic model and its representation in complex Hilbert space

NASA Astrophysics Data System (ADS)

Khrennikov, Andrei Yu.

2005-10-01

The notion of a context (complex of physical conditions, that is to say: specification of the measurement setup) is basic in this paper.We show that the main structures of quantum theory (interference of probabilities, Born's rule, complex probabilistic amplitudes, Hilbert state space, representation of observables by operators) are present already in a latent form in the classical Kolmogorov probability model. However, this model should be considered as a calculus of contextual probabilities. In our approach it is forbidden to consider abstract context independent probabilities: “first context and only then probability”. We construct the representation of the general contextual probabilistic dynamics in the complex Hilbert space. Thus dynamics of the wave function (in particular, Schrödinger's dynamics) can be considered as Hilbert space projections of a realistic dynamics in a “prespace”. The basic condition for representing of the prespace-dynamics is the law of statistical conservation of energy-conservation of probabilities. In general the Hilbert space projection of the “prespace” dynamics can be nonlinear and even irreversible (but it is always unitary). Methods developed in this paper can be applied not only to quantum mechanics, but also to classical statistical mechanics. The main quantum-like structures (e.g., interference of probabilities) might be found in some models of classical statistical mechanics. Quantum-like probabilistic behavior can be demonstrated by biological systems. In particular, it was recently found in some psychological experiments.

Transition moments, radiative transition probabilities, and radiative lifetimes for the band systems A 2Π-X 2Σ+, B 2Σ+-X 2Σ+, and A 2Π-A´ 2Δ of scandium monosulfide, ScS

NASA Astrophysics Data System (ADS)

Romeu, João Gabriel Farias; Belinassi, Antonio Ricardo; Ornellas, Fernando R.

2018-05-01

A manifold of electronic states of ScS was investigated with special emphasis on the low-lying states X 2Σ+, A´ 2Δ, A 2Π, and B 2Σ+. For all states, potential energy curves were constructed covering internuclear distances from the equilibrium region through the dissociation limit. For the above states, besides providing the most accurate set of theoretical spectroscopic parameters to date, we have also computed dipole moment functions, transitions dipole moment functions, the associated radiative transition probabilities, and radiative lifetimes. For the states known experimentally, X 2Σ+, A 2Π, and B 2Σ+, our results significantly expand our present knowledge of the energetic profile of these states thus providing a new perspective for understanding the limited spectral data for this species known so far. For the new state, A´ 2Δ, yet unobserved experimentally, our results are sufficiently reliable and accurate to guide spectroscopists on further studies of this species.

Path probability of stochastic motion: A functional approach

NASA Astrophysics Data System (ADS)

Hattori, Masayuki; Abe, Sumiyoshi

2016-06-01

The path probability of a particle undergoing stochastic motion is studied by the use of functional technique, and the general formula is derived for the path probability distribution functional. The probability of finding paths inside a tube/band, the center of which is stipulated by a given path, is analytically evaluated in a way analogous to continuous measurements in quantum mechanics. Then, the formalism developed here is applied to the stochastic dynamics of stock price in finance.

Looping probabilities of elastic chains: a path integral approach.

PubMed

Cotta-Ramusino, Ludovica; Maddocks, John H

2010-11-01

We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit continuum mechanics models for the computation of DNA looping probabilities, but here we focus on explaining the novel analytical aspects in the derivation of our approximation formula. Accordingly, and for simplicity, the current presentation is limited to the illustrative case of planar configurations. A path integral formalism is adopted, and, in the standard way, the first approximation to the looping pdf is obtained from a minimal energy configuration satisfying prescribed end conditions. Then we compute an additional factor in the pdf which encompasses the contributions of quadratic fluctuations about the minimum energy configuration along with a simultaneous evaluation of the partition function. The original aspects of our analysis are twofold. First, the quadratic Lagrangian describing the fluctuations has cross-terms that are linear in first derivatives. This, seemingly small, deviation from the structure of standard path integral examples complicates the necessary analysis significantly. Nevertheless, after a nonlinear change of variable of Riccati type, we show that the correction factor to the pdf can still be evaluated in terms of the solution to an initial value problem for the linear system of Jacobi ordinary differential equations associated with the second variation. The second novel aspect of our analysis is that we show that the Hamiltonian form of these linear Jacobi equations still provides the appropriate correction term in the inextensible, unshearable limit that is commonly adopted in polymer physics models of, e.g. DNA. Prior analyses of the inextensible case have had to introduce nonlinear and nonlocal integral constraints to express conditions on the relative displacement of the end points. Our approximation formula for the looping pdf is of quite general applicability as, in contrast to most prior approaches, no assumption is made of either uniformity of the elastic chain, nor of a straight intrinsic shape. If the chain is uniform the Jacobi system evaluated at certain minimum energy configurations has constant coefficients. In such cases our approximate pdf can be evaluated in an entirely explicit, closed form. We illustrate our analysis with a planar example of this type and compute an approximate probability of cyclization, i.e., of forming a closed loop, from a uniform elastic chain whose intrinsic shape is an open circular arc.

On the probability of cure for heavy-ion radiotherapy

NASA Astrophysics Data System (ADS)

Hanin, Leonid; Zaider, Marco

2014-07-01

The probability of a cure in radiation therapy (RT)—viewed as the probability of eventual extinction of all cancer cells—is unobservable, and the only way to compute it is through modeling the dynamics of cancer cell population during and post-treatment. The conundrum at the heart of biophysical models aimed at such prospective calculations is the absence of information on the initial size of the subpopulation of clonogenic cancer cells (also called stem-like cancer cells), that largely determines the outcome of RT, both in an individual and population settings. Other relevant parameters (e.g. potential doubling time, cell loss factor and survival probability as a function of dose) are, at least in principle, amenable to empirical determination. In this article we demonstrate that, for heavy-ion RT, microdosimetric considerations (justifiably ignored in conventional RT) combined with an expression for the clone extinction probability obtained from a mechanistic model of radiation cell survival lead to useful upper bounds on the size of the pre-treatment population of clonogenic cancer cells as well as upper and lower bounds on the cure probability. The main practical impact of these limiting values is the ability to make predictions about the probability of a cure for a given population of patients treated to newer, still unexplored treatment modalities from the empirically determined probability of a cure for the same or similar population resulting from conventional low linear energy transfer (typically photon/electron) RT. We also propose that the current trend to deliver a lower total dose in a smaller number of fractions with larger-than-conventional doses per fraction has physical limits that must be understood before embarking on a particular treatment schedule.

Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Singly Ionized Vanadium (V II)

NASA Astrophysics Data System (ADS)

Saloman, Edward B.; Kramida, Alexander

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V II, have been compiled. The experimentally derived energy levels belong to the configurations 3d 4, 3d 3 ns (n = 4, 5, 6), 3d 3 np, and 3d 3 nd (n = 4, 5), 3d 34f, 3d 24s 2, and 3d 24s4p. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g-factors and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm-1, corresponding to 14.634(7) eV. This is 130 cm-1 higher than the previously recommended value from Iglesias et al.

Speech processing using conditional observable maximum likelihood continuity mapping

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

Hogden, John; Nix, David

A computer implemented method enables the recognition of speech and speech characteristics. Parameters are initialized of first probability density functions that map between the symbols in the vocabulary of one or more sequences of speech codes that represent speech sounds and a continuity map. Parameters are also initialized of second probability density functions that map between the elements in the vocabulary of one or more desired sequences of speech transcription symbols and the continuity map. The parameters of the probability density functions are then trained to maximize the probabilities of the desired sequences of speech-transcription symbols. A new sequence ofmore » speech codes is then input to the continuity map having the trained first and second probability function parameters. A smooth path is identified on the continuity map that has the maximum probability for the new sequence of speech codes. The probability of each speech transcription symbol for each input speech code can then be output.« less

Economic Choices Reveal Probability Distortion in Macaque Monkeys

PubMed Central

Lak, Armin; Bossaerts, Peter; Schultz, Wolfram

2015-01-01

Economic choices are largely determined by two principal elements, reward value (utility) and probability. Although nonlinear utility functions have been acknowledged for centuries, nonlinear probability weighting (probability distortion) was only recently recognized as a ubiquitous aspect of real-world choice behavior. Even when outcome probabilities are known and acknowledged, human decision makers often overweight low probability outcomes and underweight high probability outcomes. Whereas recent studies measured utility functions and their corresponding neural correlates in monkeys, it is not known whether monkeys distort probability in a manner similar to humans. Therefore, we investigated economic choices in macaque monkeys for evidence of probability distortion. We trained two monkeys to predict reward from probabilistic gambles with constant outcome values (0.5 ml or nothing). The probability of winning was conveyed using explicit visual cues (sector stimuli). Choices between the gambles revealed that the monkeys used the explicit probability information to make meaningful decisions. Using these cues, we measured probability distortion from choices between the gambles and safe rewards. Parametric modeling of the choices revealed classic probability weighting functions with inverted-S shape. Therefore, the animals overweighted low probability rewards and underweighted high probability rewards. Empirical investigation of the behavior verified that the choices were best explained by a combination of nonlinear value and nonlinear probability distortion. Together, these results suggest that probability distortion may reflect evolutionarily preserved neuronal processing. PMID:25698750

Economic choices reveal probability distortion in macaque monkeys.

PubMed

Stauffer, William R; Lak, Armin; Bossaerts, Peter; Schultz, Wolfram

2015-02-18

Economic choices are largely determined by two principal elements, reward value (utility) and probability. Although nonlinear utility functions have been acknowledged for centuries, nonlinear probability weighting (probability distortion) was only recently recognized as a ubiquitous aspect of real-world choice behavior. Even when outcome probabilities are known and acknowledged, human decision makers often overweight low probability outcomes and underweight high probability outcomes. Whereas recent studies measured utility functions and their corresponding neural correlates in monkeys, it is not known whether monkeys distort probability in a manner similar to humans. Therefore, we investigated economic choices in macaque monkeys for evidence of probability distortion. We trained two monkeys to predict reward from probabilistic gambles with constant outcome values (0.5 ml or nothing). The probability of winning was conveyed using explicit visual cues (sector stimuli). Choices between the gambles revealed that the monkeys used the explicit probability information to make meaningful decisions. Using these cues, we measured probability distortion from choices between the gambles and safe rewards. Parametric modeling of the choices revealed classic probability weighting functions with inverted-S shape. Therefore, the animals overweighted low probability rewards and underweighted high probability rewards. Empirical investigation of the behavior verified that the choices were best explained by a combination of nonlinear value and nonlinear probability distortion. Together, these results suggest that probability distortion may reflect evolutionarily preserved neuronal processing. Copyright © 2015 Stauffer et al.

Entropy from State Probabilities: Hydration Entropy of Cations

PubMed Central

2013-01-01

Entropy is an important energetic quantity determining the progression of chemical processes. We propose a new approach to obtain hydration entropy directly from probability density functions in state space. We demonstrate the validity of our approach for a series of cations in aqueous solution. Extensive validation of simulation results was performed. Our approach does not make prior assumptions about the shape of the potential energy landscape and is capable of calculating accurate hydration entropy values. Sampling times in the low nanosecond range are sufficient for the investigated ionic systems. Although the presented strategy is at the moment limited to systems for which a scalar order parameter can be derived, this is not a principal limitation of the method. The strategy presented is applicable to any chemical system where sufficient sampling of conformational space is accessible, for example, by computer simulations. PMID:23651109

Solid oxide fuel cell anode image segmentation based on a novel quantum-inspired fuzzy clustering

NASA Astrophysics Data System (ADS)

Fu, Xiaowei; Xiang, Yuhan; Chen, Li; Xu, Xin; Li, Xi

2015-12-01

High quality microstructure modeling can optimize the design of fuel cells. For three-phase accurate identification of Solid Oxide Fuel Cell (SOFC) microstructure, this paper proposes a novel image segmentation method on YSZ/Ni anode Optical Microscopic (OM) images. According to Quantum Signal Processing (QSP), the proposed approach exploits a quantum-inspired adaptive fuzziness factor to adaptively estimate the energy function in the fuzzy system based on Markov Random Filed (MRF). Before defuzzification, a quantum-inspired probability distribution based on distance and gray correction is proposed, which can adaptively adjust the inaccurate probability estimation of uncertain points caused by noises and edge points. In this study, the proposed method improves accuracy and effectiveness of three-phase identification on the micro-investigation. It provides firm foundation to investigate the microstructural evolution and its related properties.

Precise measurement of the top-quark mass in the lepton+jets topology at CDF II.

PubMed

Aaltonen, T; Abulencia, A; Adelman, J; Affolder, T; Akimoto, T; Albrow, M G; Amerio, S; Amidei, D; Anastassov, A; Anikeev, K; Annovi, A; Antos, J; Aoki, M; Apollinari, G; Arisawa, T; Artikov, A; Ashmanskas, W; Attal, A; Aurisano, A; Azfar, F; Azzi-Bacchetta, P; Azzurri, P; Bacchetta, N; Badgett, W; Barbaro-Galtieri, A; Barnes, V E; Barnett, B A; Baroiant, S; Bartsch, V; Bauer, G; Beauchemin, P-H; Bedeschi, F; Behari, S; Bellettini, G; Bellinger, J; Belloni, A; Benjamin, D; Beretvas, A; Beringer, J; Berry, T; Bhatti, A; Binkley, M; Bisello, D; Bizjak, I; Blair, R E; Blocker, C; Blumenfeld, B; Bocci, A; Bodek, A; Boisvert, V; Bolla, G; Bolshov, A; Bortoletto, D; Boudreau, J; Boveia, A; Brau, B; Brigliadori, L; Bromberg, C; Brubaker, E; Budagov, J; Budd, H S; Budd, S; Burkett, K; Busetto, G; Bussey, P; Buzatu, A; Byrum, K L; Cabrera, S; Campanelli, M; Campbell, M; Canelli, F; Canepa, A; Carrillo, S; Carlsmith, D; Carosi, R; Carron, S; Casal, B; Casarsa, M; Castro, A; Catastini, P; Cauz, D; Cavalli-Sforza, M; Cerri, A; Cerrito, L; Chang, S H; Chen, Y C; Chertok, M; Chiarelli, G; Chlachidze, G; Chlebana, F; Cho, I; Cho, K; Chokheli, D; Chou, J P; Choudalakis, G; Chuang, S H; Chung, K; Chung, W H; Chung, Y S; Cilijak, M; Ciobanu, C I; Ciocci, M A; Clark, A; Clark, D; Coca, M; Compostella, G; Convery, M E; Conway, J; Cooper, B; Copic, K; Cordelli, M; Cortiana, G; Crescioli, F; Cuenca Almenar, C; Cuevas, J; Culbertson, R; Cully, J C; DaRonco, S; Datta, M; D'Auria, S; Davies, T; Dagenhart, D; de Barbaro, P; De Cecco, S; Deisher, A; De Lentdecker, G; De Lorenzo, G; Dell'Orso, M; Delli Paoli, F; Demortier, L; Deng, J; Deninno, M; De Pedis, D; Derwent, P F; Di Giovanni, G P; Dionisi, C; Di Ruzza, B; Dittmann, J R; D'Onofrio, M; Dörr, C; Donati, S; Dong, P; Donini, J; Dorigo, T; Dube, S; Efron, J; Erbacher, R; Errede, D; Errede, S; Eusebi, R; Fang, H C; Farrington, S; Fedorko, I; Fedorko, W T; Feild, R G; Feindt, M; Fernandez, J P; Field, R; Flanagan, G; Forrest, R; Forrester, S; Franklin, M; Freeman, J C; Furic, I; Gallinaro, M; Galyardt, J; Garcia, J E; Garberson, F; Garfinkel, A F; Gay, C; Gerberich, H; Gerdes, D; Giagu, S; Giannetti, P; Gibson, K; Gimmell, J L; Ginsburg, C; Giokaris, N; Giordani, M; Giromini, P; Giunta, M; Giurgiu, G; Glagolev, V; Glenzinski, D; Gold, M; Goldschmidt, N; Goldstein, J; Golossanov, A; Gomez, G; Gomez-Ceballos, G; Goncharov, M; González, O; Gorelov, I; Goshaw, A T; Goulianos, K; Gresele, A; Grinstein, S; Grosso-Pilcher, C; Group, R C; Grundler, U; Guimaraes da Costa, J; Gunay-Unalan, Z; Haber, C; Hahn, K; Hahn, S R; Halkiadakis, E; Hamilton, A; Han, B-Y; Han, J Y; Handler, R; Happacher, F; Hara, K; Hare, D; Hare, M; Harper, S; Harr, R F; Harris, R M; Hartz, M; Hatakeyama, K; Hauser, J; Hays, C; Heck, M; Heijboer, A; Heinemann, B; Heinrich, J; Henderson, C; Herndon, M; Heuser, J; Hidas, D; Hill, C S; Hirschbuehl, D; Hocker, A; Holloway, A; Hou, S; Houlden, M; Hsu, S-C; Huffman, B T; Hughes, R E; Husemann, U; Huston, J; Incandela, J; Introzzi, G; Iori, M; Ivanov, A; Iyutin, B; James, E; Jang, D; Jayatilaka, B; Jeans, D; Jeon, E J; Jindariani, S; Johnson, W; Jones, M; Joo, K K; Jun, S Y; Jung, J E; Junk, T R; Kamon, T; Karchin, P E; Kato, Y; Kemp, Y; Kephart, R; Kerzel, U; Khotilovich, V; Kilminster, B; Kim, D H; Kim, H S; Kim, J E; Kim, M J; Kim, S B; Kim, S H; Kim, Y K; Kimura, N; Kirsch, L; Klimenko, S; Klute, M; Knuteson, B; Ko, B R; Kondo, K; Kong, D J; Konigsberg, J; Korytov, A; Kotwal, A V; Kraan, A C; Kraus, J; Kreps, M; Kroll, J; Krumnack, N; Kruse, M; Krutelyov, V; Kubo, T; Kuhlmann, S E; Kuhr, T; Kulkarni, N P; Kusakabe, Y; Kwang, S; Laasanen, A T; Lai, S; Lami, S; Lammel, S; Lancaster, M; Lander, R L; Lannon, K; Lath, A; Latino, G; Lazzizzera, I; LeCompte, T; Lee, J; Lee, J; Lee, Y J; Lee, S W; Lefèvre, R; Leonardo, N; Leone, S; Levy, S; Lewis, J D; Lin, C; Lin, C S; Lindgren, M; Lipeles, E; Lister, A; Litvintsev, D O; Liu, T; Lockyer, N S; Loginov, A; Loreti, M; Lu, R-S; Lucchesi, D; Lujan, P; Lukens, P; Lungu, G; Lyons, L; Lys, J; Lysak, R; Lytken, E; Mack, P; MacQueen, D; Madrak, R; Maeshima, K; Makhoul, K; Maki, T; Maksimovic, P; Malde, S; Malik, S; Manca, G; Manousakis, A; Margaroli, F; Marginean, R; Marino, C; Marino, C P; Martin, A; Martin, M; Martin, V; Martínez, M; Martínez-Ballarín, R; Maruyama, T; Mastrandrea, P; Masubuchi, T; Matsunaga, H; Mattson, M E; Mazini, R; Mazzanti, P; McFarland, K S; McIntyre, P; McNulty, R; Mehta, A; Mehtala, P; Menzemer, S; Menzione, A; Merkel, P; Mesropian, C; Messina, A; Miao, T; Miladinovic, N; Miles, J; Miller, R; Mills, C; Milnik, M; Mitra, A; Mitselmakher, G; Miyamoto, A; Moed, S; Moggi, N; Mohr, B; Moon, C S; Moore, R; Morello, M; Movilla Fernandez, P; Mülmenstädt, J; Mukherjee, A; Muller, Th; Mumford, R; Murat, P; Mussini, M; Nachtman, J; Nagano, A; Naganoma, J; Nakamura, K; Nakano, I; Napier, A; Necula, V; Neu, C; Neubauer, M S; Nielsen, J; Nodulman, L; Norniella, O; Nurse, E; Oh, S H; Oh, Y D; Oksuzian, I; Okusawa, T; Oldeman, R; Orava, R; Osterberg, K; Pagliarone, C; Palencia, E; Papadimitriou, V; Papaikonomou, A; Paramonov, A A; Parks, B; Pashapour, S; Patrick, J; Pauletta, G; Paulini, M; Paus, C; Pellett, D E; Penzo, A; Phillips, T J; Piacentino, G; Piedra, J; Pinera, L; Pitts, K; Plager, C; Pondrom, L; Portell, X; Poukhov, O; Pounder, N; Prakoshyn, F; Pronko, A; Proudfoot, J; Ptohos, F; Punzi, G; Pursley, J; Rademacker, J; Rahaman, A; Ramakrishnan, V; Ranjan, N; Redondo, I; Reisert, B; Rekovic, V; Renton, P; Rescigno, M; Richter, S; Rimondi, F; Ristori, L; Robson, A; Rodrigo, T; Rogers, E; Rolli, S; Roser, R; Rossi, M; Rossin, R; Roy, P; Ruiz, A; Russ, J; Rusu, V; Saarikko, H; Safonov, A; Sakumoto, W K; Salamanna, G; Saltó, O; Santi, L; Sarkar, S; Sartori, L; Sato, K; Savard, P; Savoy-Navarro, A; Scheidle, T; Schlabach, P; Schmidt, E E; Schmidt, M P; Schmitt, M; Schwarz, T; Scodellaro, L; Scott, A L; Scribano, A; Scuri, F; Sedov, A; Seidel, S; Seiya, Y; Semenov, A; Sexton-Kennedy, L; Sfyrla, A; Shalhout, S Z; Shapiro, M D; Shears, T; Shepard, P F; Sherman, D; Shimojima, M; Shochet, M; Shon, Y; Shreyber, I; Sidoti, A; Sinervo, P; Sisakyan, A; Slaughter, A J; Slaunwhite, J; Sliwa, K; Smith, J R; Snider, F D; Snihur, R; Soderberg, M; Soha, A; Somalwar, S; Sorin, V; Spalding, J; Spinella, F; Spreitzer, T; Squillacioti, P; Stanitzki, M; Staveris-Polykalas, A; St Denis, R; Stelzer, B; Stelzer-Chilton, O; Stentz, D; Strologas, J; Stuart, D; Suh, J S; Sukhanov, A; Sun, H; Suslov, I; Suzuki, T; Taffard, A; Takashima, R; Takeuchi, Y; Tanaka, R; Tecchio, M; Teng, P K; Terashi, K; Thom, J; Thompson, A S; Thomson, E; Tipton, P; Tiwari, V; Tkaczyk, S; Toback, D; Tokar, S; Tollefson, K; Tomura, T; Tonelli, D; Torre, S; Torretta, D; Tourneur, S; Trischuk, W; Tsuno, S; Tu, Y; Turini, N; Ukegawa, F; Uozumi, S; Vallecorsa, S; van Remortel, N; Varganov, A; Vataga, E; Vazquez, F; Velev, G; Vellidis, C; Veramendi, G; Veszpremi, V; Vidal, M; Vidal, R; Vila, I; Vilar, R; Vine, T; Vogel, M; Vollrath, I; Volobouev, I; Volpi, G; Würthwein, F; Wagner, P; Wagner, R G; Wagner, R L; Wagner, J; Wagner, W; Wallny, R; Wang, S M; Warburton, A; Waters, D; Weinberger, M; Wester, W C; Whitehouse, B; Whiteson, D; Wicklund, A B; Wicklund, E; Williams, G; Williams, H H; Wilson, P; Winer, B L; Wittich, P; Wolbers, S; Wolfe, C; Wright, T; Wu, X; Wynne, S M; Yagil, A; Yamamoto, K; Yamaoka, J; Yamashita, T; Yang, C; Yang, U K; Yang, Y C; Yao, W M; Yeh, G P; Yoh, J; Yorita, K; Yoshida, T; Yu, G B; Yu, I; Yu, S S; Yun, J C; Zanello, L; Zanetti, A; Zaw, I; Zhang, X; Zhou, J; Zucchelli, S

2007-11-02

We present a measurement of the mass of the top quark from proton-antiproton collisions recorded at the CDF experiment in Run II of the Fermilab Tevatron. We analyze events from the single lepton plus jets final state (tt-->W(+)bW(-)b-->lnubqq'b). The top-quark mass is extracted using a direct calculation of the probability density that each event corresponds to the tt final state. The probability is a function of both the mass of the top quark and the energy scale of the calorimeter jets, which is constrained in situ by the hadronic W boson mass. Using 167 events observed in 955 pb(-1) of integrated luminosity, we achieve the single most precise measurement of the top-quark mass, 170.8+/-2.2(stat.)+/-1.4(syst.) GeV/c(2).

A computational framework to empower probabilistic protein design

PubMed Central

Fromer, Menachem; Yanover, Chen

2008-01-01

Motivation: The task of engineering a protein to perform a target biological function is known as protein design. A commonly used paradigm casts this functional design problem as a structural one, assuming a fixed backbone. In probabilistic protein design, positional amino acid probabilities are used to create a random library of sequences to be simultaneously screened for biological activity. Clearly, certain choices of probability distributions will be more successful in yielding functional sequences. However, since the number of sequences is exponential in protein length, computational optimization of the distribution is difficult. Results: In this paper, we develop a computational framework for probabilistic protein design following the structural paradigm. We formulate the distribution of sequences for a structure using the Boltzmann distribution over their free energies. The corresponding probabilistic graphical model is constructed, and we apply belief propagation (BP) to calculate marginal amino acid probabilities. We test this method on a large structural dataset and demonstrate the superiority of BP over previous methods. Nevertheless, since the results obtained by BP are far from optimal, we thoroughly assess the paradigm using high-quality experimental data. We demonstrate that, for small scale sub-problems, BP attains identical results to those produced by exact inference on the paradigmatic model. However, quantitative analysis shows that the distributions predicted significantly differ from the experimental data. These findings, along with the excellent performance we observed using BP on the smaller problems, suggest potential shortcomings of the paradigm. We conclude with a discussion of how it may be improved in the future. Contact: fromer@cs.huji.ac.il PMID:18586717

The optical communication link outage probability in satellite formation flying

NASA Astrophysics Data System (ADS)

Arnon, Shlomi; Gill, Eberhard

2014-02-01

In recent years, several space systems consisting of multiple satellites flying in close formation have been proposed for various purposes such as interferometric synthetic aperture radar measurement (TerraSAR-X and the TanDEM-X), detecting extra-solar earth-like planets (Terrestrial Planet Finder-TPF and Darwin), and demonstrating distributed space systems (DARPA F6 project). Another important purpose, which is the concern of this paper, is for improving radio frequency communication to mobile terrestrial and maritime subscribers. In this case, radio frequency signals from several satellites coherently combine such that the received/transmit signal strength is increased proportionally with the number of satellites in the formation. This increase in signal strength allows to enhance the communication data rate and/or to reduce energy consumption and the antenna size of terrestrial mobile users' equipment. However, a coherent combination of signals without aligning the phases of the individual communication signals interrupts the communication and outage link between the satellites and the user. The accuracy of the phase estimation is a function of the inter-satellite laser ranging system performance. This paper derives an outage probability model of a coherent combination communication system as a function of the pointing vibration and jitter statistics of an inter-satellite laser ranging system tool. The coherent combination probability model, which could be used to improve the communication to mobile subscribers in air, sea and ground is the main importance of this work.

Poisson statistics of PageRank probabilities of Twitter and Wikipedia networks

NASA Astrophysics Data System (ADS)

Frahm, Klaus M.; Shepelyansky, Dima L.

2014-04-01

We use the methods of quantum chaos and Random Matrix Theory for analysis of statistical fluctuations of PageRank probabilities in directed networks. In this approach the effective energy levels are given by a logarithm of PageRank probability at a given node. After the standard energy level unfolding procedure we establish that the nearest spacing distribution of PageRank probabilities is described by the Poisson law typical for integrable quantum systems. Our studies are done for the Twitter network and three networks of Wikipedia editions in English, French and German. We argue that due to absence of level repulsion the PageRank order of nearby nodes can be easily interchanged. The obtained Poisson law implies that the nearby PageRank probabilities fluctuate as random independent variables.

Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

PubMed

Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

2008-06-28

Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

Structures, energetics, vibrational spectra of NH4+(H2O)n=4,6 clusters: Ab initio calculations and first principles molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Karthikeyan, S.; Singh, Jiten N.; Park, Mina; Kumar, Rajesh; Kim, Kwang S.

2008-06-01

Important structural isomers of NH4+(H2O)n=4,6 have been studied by using density functional theory, Møller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH4+(H2O)n=4,6 because otherwise wrong structures could be assigned for the most probable structures. For NH4+(H2O)6, the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH4+(H2O)4 and two lowest energy isomers of NH4+(H2O)6 explains each experimental IR spectrum.

Understanding the Thermodynamics of Biological Order

ERIC Educational Resources Information Center

Peterson, Jacob

2012-01-01

By growth in size and complexity (i.e., changing from more probable to less probable states), plants and animals appear to defy the second law of thermodynamics. The usual explanation describes the input of nutrient and sunlight energy into open thermodynamic systems. However, energy input alone does not address the ability to organize and create…

The rigorous bound on the transmission probability for massless scalar field of non-negative-angular-momentum mode emitted from a Myers-Perry black hole

NASA Astrophysics Data System (ADS)

Ngampitipan, Tritos; Boonserm, Petarpa; Chatrabhuti, Auttakit; Visser, Matt

2016-06-01

Hawking radiation is the evidence for the existence of black hole. What an observer can measure through Hawking radiation is the transmission probability. In the laboratory, miniature black holes can successfully be generated. The generated black holes are, most commonly, Myers-Perry black holes. In this paper, we will derive the rigorous bounds on the transmission probabilities for massless scalar fields of non-negative-angular-momentum modes emitted from a generated Myers-Perry black hole in six, seven, and eight dimensions. The results show that for low energy, the rigorous bounds increase with the increase in the energy of emitted particles. However, for high energy, the rigorous bounds decrease with the increase in the energy of emitted particles. When the black holes spin faster, the rigorous bounds decrease. For dimension dependence, the rigorous bounds also decrease with the increase in the number of extra dimensions. Furthermore, as comparison to the approximate transmission probability, the rigorous bound is proven to be useful.

The rigorous bound on the transmission probability for massless scalar field of non-negative-angular-momentum mode emitted from a Myers-Perry black hole

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

Ngampitipan, Tritos, E-mail: tritos.ngampitipan@gmail.com; Particle Physics Research Laboratory, Department of Physics, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330; Boonserm, Petarpa, E-mail: petarpa.boonserm@gmail.com

Hawking radiation is the evidence for the existence of black hole. What an observer can measure through Hawking radiation is the transmission probability. In the laboratory, miniature black holes can successfully be generated. The generated black holes are, most commonly, Myers-Perry black holes. In this paper, we will derive the rigorous bounds on the transmission probabilities for massless scalar fields of non-negative-angular-momentum modes emitted from a generated Myers-Perry black hole in six, seven, and eight dimensions. The results show that for low energy, the rigorous bounds increase with the increase in the energy of emitted particles. However, for high energy,more » the rigorous bounds decrease with the increase in the energy of emitted particles. When the black holes spin faster, the rigorous bounds decrease. For dimension dependence, the rigorous bounds also decrease with the increase in the number of extra dimensions. Furthermore, as comparison to the approximate transmission probability, the rigorous bound is proven to be useful.« less

Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Neutral Vanadium (V i)

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

Saloman, Edward B.; Kramida, Alexander

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of the neutral vanadium atom, V i, have been compiled. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g -factors and leading percentage compositions for the levels are included where available, as well as wavelengths calculated from the energy levels (Ritz wavelengths). Wavelengths are reported for 3985 transitions, and 549 energy levels are determined. The observed relative intensities normalized to a common scale are provided.

Finite-size corrections to the excitation energy transfer in a massless scalar interaction model

NASA Astrophysics Data System (ADS)

Maeda, Nobuki; Yabuki, Tetsuo; Tobita, Yutaka; Ishikawa, Kenzo

2017-05-01

We study the excitation energy transfer (EET) for a simple model in which a massless scalar particle is exchanged between two molecules. We show that a finite-size effect appears in EET by the interaction energy due to overlapping of the quantum waves in a short time interval. The effect generates finite-size corrections to Fermi's golden rule and modifies EET probability from the standard formula in the Förster mechanism. The correction terms come from transition modes outside the resonance energy region and enhance EET probability substantially.

Probabilistic models for neural populations that naturally capture global coupling and criticality

PubMed Central

2017-01-01

Advances in multi-unit recordings pave the way for statistical modeling of activity patterns in large neural populations. Recent studies have shown that the summed activity of all neurons strongly shapes the population response. A separate recent finding has been that neural populations also exhibit criticality, an anomalously large dynamic range for the probabilities of different population activity patterns. Motivated by these two observations, we introduce a class of probabilistic models which takes into account the prior knowledge that the neural population could be globally coupled and close to critical. These models consist of an energy function which parametrizes interactions between small groups of neurons, and an arbitrary positive, strictly increasing, and twice differentiable function which maps the energy of a population pattern to its probability. We show that: 1) augmenting a pairwise Ising model with a nonlinearity yields an accurate description of the activity of retinal ganglion cells which outperforms previous models based on the summed activity of neurons; 2) prior knowledge that the population is critical translates to prior expectations about the shape of the nonlinearity; 3) the nonlinearity admits an interpretation in terms of a continuous latent variable globally coupling the system whose distribution we can infer from data. Our method is independent of the underlying system’s state space; hence, it can be applied to other systems such as natural scenes or amino acid sequences of proteins which are also known to exhibit criticality. PMID:28926564

A Trust-Based Secure Routing Scheme Using the Traceback Approach for Energy-Harvesting Wireless Sensor Networks.

PubMed

Tang, Jiawei; Liu, Anfeng; Zhang, Jian; Xiong, Neal N; Zeng, Zhiwen; Wang, Tian

2018-03-01

The Internet of things (IoT) is composed of billions of sensing devices that are subject to threats stemming from increasing reliance on communications technologies. A Trust-Based Secure Routing (TBSR) scheme using the traceback approach is proposed to improve the security of data routing and maximize the use of available energy in Energy-Harvesting Wireless Sensor Networks (EHWSNs). The main contributions of a TBSR are (a) the source nodes send data and notification to sinks through disjoint paths, separately; in such a mechanism, the data and notification can be verified independently to ensure their security. (b) Furthermore, the data and notification adopt a dynamic probability of marking and logging approach during the routing. Therefore, when attacked, the network will adopt the traceback approach to locate and clear malicious nodes to ensure security. The probability of marking is determined based on the level of battery remaining; when nodes harvest more energy, the probability of marking is higher, which can improve network security. Because if the probability of marking is higher, the number of marked nodes on the data packet routing path will be more, and the sink will be more likely to trace back the data packet routing path and find malicious nodes according to this notification. When data packets are routed again, they tend to bypass these malicious nodes, which make the success rate of routing higher and lead to improved network security. When the battery level is low, the probability of marking will be decreased, which is able to save energy. For logging, when the battery level is high, the network adopts a larger probability of marking and smaller probability of logging to transmit notification to the sink, which can reserve enough storage space to meet the storage demand for the period of the battery on low level; when the battery level is low, increasing the probability of logging can reduce energy consumption. After the level of battery remaining is high enough, nodes then send the notification which was logged before to the sink. Compared with past solutions, our results indicate that the performance of the TBSR scheme has been improved comprehensively; it can effectively increase the quantity of notification received by the sink by 20%, increase energy efficiency by 11%, reduce the maximum storage capacity needed by nodes by 33.3% and improve the success rate of routing by approximately 16.30%.

A Trust-Based Secure Routing Scheme Using the Traceback Approach for Energy-Harvesting Wireless Sensor Networks

PubMed Central

Tang, Jiawei; Zhang, Jian; Zeng, Zhiwen; Wang, Tian

2018-01-01

The Internet of things (IoT) is composed of billions of sensing devices that are subject to threats stemming from increasing reliance on communications technologies. A Trust-Based Secure Routing (TBSR) scheme using the traceback approach is proposed to improve the security of data routing and maximize the use of available energy in Energy-Harvesting Wireless Sensor Networks (EHWSNs). The main contributions of a TBSR are (a) the source nodes send data and notification to sinks through disjoint paths, separately; in such a mechanism, the data and notification can be verified independently to ensure their security. (b) Furthermore, the data and notification adopt a dynamic probability of marking and logging approach during the routing. Therefore, when attacked, the network will adopt the traceback approach to locate and clear malicious nodes to ensure security. The probability of marking is determined based on the level of battery remaining; when nodes harvest more energy, the probability of marking is higher, which can improve network security. Because if the probability of marking is higher, the number of marked nodes on the data packet routing path will be more, and the sink will be more likely to trace back the data packet routing path and find malicious nodes according to this notification. When data packets are routed again, they tend to bypass these malicious nodes, which make the success rate of routing higher and lead to improved network security. When the battery level is low, the probability of marking will be decreased, which is able to save energy. For logging, when the battery level is high, the network adopts a larger probability of marking and smaller probability of logging to transmit notification to the sink, which can reserve enough storage space to meet the storage demand for the period of the battery on low level; when the battery level is low, increasing the probability of logging can reduce energy consumption. After the level of battery remaining is high enough, nodes then send the notification which was logged before to the sink. Compared with past solutions, our results indicate that the performance of the TBSR scheme has been improved comprehensively; it can effectively increase the quantity of notification received by the sink by 20%, increase energy efficiency by 11%, reduce the maximum storage capacity needed by nodes by 33.3% and improve the success rate of routing by approximately 16.30%. PMID:29494561

Optimization under Uncertainty of a Biomass-integrated Renewable Energy Microgrid with Energy Storage

NASA Astrophysics Data System (ADS)

Zheng, Yingying

The growing energy demands and needs for reducing carbon emissions call more and more attention to the development of renewable energy technologies and management strategies. Microgrids have been developed around the world as a means to address the high penetration level of renewable generation and reduce greenhouse gas emissions while attempting to address supply-demand balancing at a more local level. This dissertation presents a model developed to optimize the design of a biomass-integrated renewable energy microgrid employing combined heat and power with energy storage. A receding horizon optimization with Monte Carlo simulation were used to evaluate optimal microgrid design and dispatch under uncertainties in the renewable energy and utility grid energy supplies, the energy demands, and the economic assumptions so as to generate a probability density function for the cost of energy. Case studies were examined for a conceptual utility grid-connected microgrid application in Davis, California. The results provide the most cost effective design based on the assumed energy load profile, local climate data, utility tariff structure, and technical and financial performance of the various components of the microgrid. Sensitivity and uncertainty analyses are carried out to illuminate the key parameters that influence the energy costs. The model application provides a means to determine major risk factors associated with alternative design integration and operating strategies.

Stable laws and cosmic ray physics

NASA Astrophysics Data System (ADS)

Genolini, Y.; Salati, P.; Serpico, P. D.; Taillet, R.

2017-04-01

Context. In the new "precision era" for cosmic ray astrophysics, scientists making theoretical predictions cannot content themselves with average trends, but need to correctly take into account intrinsic uncertainties. The space-time discreteness of the cosmic ray sources, together with a substantial ignorance of their precise epochs and locations (with the possible exception of the most recent and close ones) play an important role in this sense. Aims: We elaborate a statistical theory to deal with this problem, relating the composite probability P(Ψ) to obtain a flux Ψ at the Earth and the single-source probability p(ψ) to contribute with a flux ψ. The main difficulty arises from the fact that p(ψ) is a "heavy tail" distribution, characterized by power-law or broken power-law behavior up to very large fluxes, for which the central limit theorem does not hold, and leading to distributions different from Gaussian. The functional form of the distribution for the aggregated flux is nonetheless unchanged by its own convolution, that is, it belongs to the so-called stable laws class. Methods: We analytically discuss the regime of validity of the stable laws associated with the distributions arising in cosmic ray astrophysics, as well as the limitations to the treatment imposed by causal considerations and partial source catalog knowledge. We validate our results with extensive Monte Carlo simulations, for different regimes of propagation parameters and energies. Results: We find that relatively simple recipes provide a satisfactory description of the probability P(Ψ). We also find that a naive Gaussian fit to simulation results would underestimate the probability of very large fluxes, that is, several times above the average, while overestimating the probability of relatively milder excursions. At large energies, large flux fluctuations are prevented by causal considerations, while at low energies, a partial knowledge of the recent and nearby population of sources plays an important role. A few proposals have been recently discussed in the literature to account for spectral breaks reported in cosmic ray data in terms of local contributions. We apply our newly developed theory to assess their probabilities, finding that they are relatively small, typically at the 0.1% level or smaller, never exceeding 1%. Conclusions: The use of heavy tail distributions is relevant in assessing how likely a measured cosmic ray flux is to depart from the average expectation in a given model. The existing mathematical theory leading to stable laws can be adapted to the case of interest via some recipes that closely reproduce numerical simulations and are relatively easy to implement.

Evolution equation of population genetics: Relation to the density-matrix theory of quasiparticles with general dispersion laws

NASA Astrophysics Data System (ADS)

Bezák, V.

2003-02-01

The Waxman-Peck theory of population genetics is discussed in regard of soil bacteria. Each bacterium is understood as a carrier of a phenotypic parameter p. The central objective is the calculation of the probability density with respect to p, Φ(p,t;p0), of the carriers living at time t>0, provided that initially at t0=0, all bacteria carried the phenotypic parameter p0=0. The theory involves two small parameters: the mutation probability μ and a parameter γ involved in a function w(p) defining the fitness of the bacteria to survive the generation time τ and give birth to an offspring. The mutation from a state p to a state q is defined by a Gaussian with a dispersion σ2m. The author focuses our attention on a function φ(p,t) which determines uniquely the function Φ(p,t;p0) and satisfies a linear equation (Waxman’s equation). The Green function of this equation is mathematically identical with the one-particle Bloch density matrix, where μ characterizes the order of magnitude of the potential energy. (In the x representation, the potential energy is proportional to the inverted Gaussian with the dispersion σ2m). The author solves Waxman’s equation in the standard style of a perturbation theory and discusses how the solution depends on the choice of the fitness function w(p). In a sense, the function c(p)=1-w(p)/w(0) is analogous to the dispersion function E(p) of fictitious quasiparticles. In contrast to Waxman’s approximation, where c(p) was taken as a quadratic function, c(p)≈γp2, the author exemplifies the problem with another function, c(p)=γ[1-exp(-ap2)], where γ is small but a may be large. The author shows that the use of this function in the theory of the population genetics is the same as the use of a nonparabolic dispersion law E=E(p) in the density-matrix theory. With a general function c(p), the distribution function Φ(p,t;0) is composed of a δ-function component, N(t)δ(p), and a blurred component. When discussing the limiting transition for t→∞, the author shows that his function c(p) implies that N(t)→N(∞)≠0 in contrast with the asymptotics N(t)→0 resulting from the use of Waxman’s function c(p)˜p2.

Optimal Operation of Energy Storage in Power Transmission and Distribution

NASA Astrophysics Data System (ADS)

Akhavan Hejazi, Seyed Hossein

In this thesis, we investigate optimal operation of energy storage units in power transmission and distribution grids. At transmission level, we investigate the problem where an investor-owned independently-operated energy storage system seeks to offer energy and ancillary services in the day-ahead and real-time markets. We specifically consider the case where a significant portion of the power generated in the grid is from renewable energy resources and there exists significant uncertainty in system operation. In this regard, we formulate a stochastic programming framework to choose optimal energy and reserve bids for the storage units that takes into account the fluctuating nature of the market prices due to the randomness in the renewable power generation availability. At distribution level, we develop a comprehensive data set to model various stochastic factors on power distribution networks, with focus on networks that have high penetration of electric vehicle charging load and distributed renewable generation. Furthermore, we develop a data-driven stochastic model for energy storage operation at distribution level, where the distribution of nodal voltage and line power flow are modelled as stochastic functions of the energy storage unit's charge and discharge schedules. In particular, we develop new closed-form stochastic models for such key operational parameters in the system. Our approach is analytical and allows formulating tractable optimization problems. Yet, it does not involve any restricting assumption on the distribution of random parameters, hence, it results in accurate modeling of uncertainties. By considering the specific characteristics of random variables, such as their statistical dependencies and often irregularly-shaped probability distributions, we propose a non-parametric chance-constrained optimization approach to operate and plan energy storage units in power distribution girds. In the proposed stochastic optimization, we consider uncertainty from various elements, such as solar photovoltaic , electric vehicle chargers, and residential baseloads, in the form of discrete probability functions. In the last part of this thesis we address some other resources and concepts for enhancing the operation of power distribution and transmission systems. In particular, we proposed a new framework to determine the best sites, sizes, and optimal payment incentives under special contracts for committed-type DG projects to offset distribution network investment costs. In this framework, the aim is to allocate DGs such that the profit gained by the distribution company is maximized while each DG unit's individual profit is also taken into account to assure that private DG investment remains economical.

Statistical Performance Evaluation Of Soft Seat Pressure Relief Valves

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

Harris, Stephen P.; Gross, Robert E.

2013-03-26

Risk-based inspection methods enable estimation of the probability of failure on demand for spring-operated pressure relief valves at the United States Department of Energy's Savannah River Site in Aiken, South Carolina. This paper presents a statistical performance evaluation of soft seat spring operated pressure relief valves. These pressure relief valves are typically smaller and of lower cost than hard seat (metal to metal) pressure relief valves and can provide substantial cost savings in fluid service applications (air, gas, liquid, and steam) providing that probability of failure on demand (the probability that the pressure relief valve fails to perform its intendedmore » safety function during a potentially dangerous over pressurization) is at least as good as that for hard seat valves. The research in this paper shows that the proportion of soft seat spring operated pressure relief valves failing is the same or less than that of hard seat valves, and that for failed valves, soft seat valves typically have failure ratios of proof test pressure to set pressure less than that of hard seat valves.« less

Estimating the Properties of Hard X-Ray Solar Flares by Constraining Model Parameters

NASA Technical Reports Server (NTRS)

Ireland, J.; Tolbert, A. K.; Schwartz, R. A.; Holman, G. D.; Dennis, B. R.

2013-01-01

We wish to better constrain the properties of solar flares by exploring how parameterized models of solar flares interact with uncertainty estimation methods. We compare four different methods of calculating uncertainty estimates in fitting parameterized models to Ramaty High Energy Solar Spectroscopic Imager X-ray spectra, considering only statistical sources of error. Three of the four methods are based on estimating the scale-size of the minimum in a hypersurface formed by the weighted sum of the squares of the differences between the model fit and the data as a function of the fit parameters, and are implemented as commonly practiced. The fourth method is also based on the difference between the data and the model, but instead uses Bayesian data analysis and Markov chain Monte Carlo (MCMC) techniques to calculate an uncertainty estimate. Two flare spectra are modeled: one from the Geostationary Operational Environmental Satellite X1.3 class flare of 2005 January 19, and the other from the X4.8 flare of 2002 July 23.We find that the four methods give approximately the same uncertainty estimates for the 2005 January 19 spectral fit parameters, but lead to very different uncertainty estimates for the 2002 July 23 spectral fit. This is because each method implements different analyses of the hypersurface, yielding method-dependent results that can differ greatly depending on the shape of the hypersurface. The hypersurface arising from the 2005 January 19 analysis is consistent with a normal distribution; therefore, the assumptions behind the three non- Bayesian uncertainty estimation methods are satisfied and similar estimates are found. The 2002 July 23 analysis shows that the hypersurface is not consistent with a normal distribution, indicating that the assumptions behind the three non-Bayesian uncertainty estimation methods are not satisfied, leading to differing estimates of the uncertainty. We find that the shape of the hypersurface is crucial in understanding the output from each uncertainty estimation technique, and that a crucial factor determining the shape of hypersurface is the location of the low-energy cutoff relative to energies where the thermal emission dominates. The Bayesian/MCMC approach also allows us to provide detailed information on probable values of the low-energy cutoff, Ec, a crucial parameter in defining the energy content of the flare-accelerated electrons. We show that for the 2002 July 23 flare data, there is a 95% probability that Ec lies below approximately 40 keV, and a 68% probability that it lies in the range 7-36 keV. Further, the low-energy cutoff is more likely to be in the range 25-35 keV than in any other 10 keV wide energy range. The low-energy cutoff for the 2005 January 19 flare is more tightly constrained to 107 +/- 4 keV with 68% probability.

The manifestation of vibrational excitation effect in reactions C + SH(v = 0-20, j = 0) \\rightarrow H + CS, S + CH

NASA Astrophysics Data System (ADS)

Zhang, Lulu; Gao, Shoubao; Song, Yuzhi; Meng, Qingtian

2018-03-01

The dependence of the cross section for the C + SH \\to H + CS, S + CH reactions on the vibrational excitation of SH(v = 0-20, j = 0) is analyzed in detail at the collision energies of 0.3 and 0.8 eV by using the quasi-classical trajectory method and the new potential energy surface (Song et al 2016 Sci. Rep. 6 37734) of the {{HCS}}({{X}}{}2{{A}}\\prime ). The efficiency of vibrational excitation to promote the reaction is investigated through the analysis of the cross section and its v dependence in terms of the reaction probability, maximum impact parameter, and the features of the potential energy surface. The differential cross sections obtained show that at higher vibrational levels, the products (CS, CH) are mainly forward scattered, and the sideward and backward scatterings are quite weak. In addition to the scalar properties, the stereodynamical attributes, such as angle distribution functions P(θ r ), P(ϕ r ) and P(θ r , ϕ r ) at different vibrational levels are explored in detail. Furthermore, through the investigation of the state-to-state dynamics for the titled reaction, it is clear that the vibrational excitation of the product for C + SH \\to H + CS reaction is quite strong, with the most probable population appearing at high vibration numbers.

Reactivity of O2 on Pd/Ru(0001) and PdRu/Ru(0001) surface alloys

NASA Astrophysics Data System (ADS)

Farías, D.; Minniti, M.; Miranda, R.

2017-05-01

The reactivity of a Pd monolayer epitaxially grown on Ru(0001) toward O2 has been investigated by molecular beam techniques. O2 initial sticking coefficients were determined using the King and Wells method in the incident energy range of 40-450 meV and for sample temperatures of 100 K and 300 K, and compared to the corresponding values measured on the clean Ru(0001) and Pd(111) surfaces. In contrast to the high reactivity shown by Ru(0001) at 100 K, the Pd/Ru(0001) system exhibits a monotonic decrease in the sticking probability of O2 as a function of normal incident energy. At room temperature, the system was found to be inert. Thermal desorption measurements show that O2 is adsorbed molecularly at 100 K. A completely different behaviour has been measured for the Pd0.95Ru0.05/Ru(0001) surface alloy. On this surface, the O2 sticking probability increases with incident energy and resembles the one observed on the clean Ru(0001) surface, even at 300 K. Thermal desorption measurements point to dissociative adsorption of O2 in this system. Both the charge transfer from the Pd to the Ru substrate and the compressive strain on the Pd monolayer contribute to decrease in the reactivity of the Pd/Ru(0001) system well below those of both Ru(0001) and Pd(111).

A novel material detection algorithm based on 2D GMM-based power density function and image detail addition scheme in dual energy X-ray images.

PubMed

Pourghassem, Hossein

2012-01-01

Material detection is a vital need in dual energy X-ray luggage inspection systems at security of airport and strategic places. In this paper, a novel material detection algorithm based on statistical trainable models using 2-Dimensional power density function (PDF) of three material categories in dual energy X-ray images is proposed. In this algorithm, the PDF of each material category as a statistical model is estimated from transmission measurement values of low and high energy X-ray images by Gaussian Mixture Models (GMM). Material label of each pixel of object is determined based on dependency probability of its transmission measurement values in the low and high energy to PDF of three material categories (metallic, organic and mixed materials). The performance of material detection algorithm is improved by a maximum voting scheme in a neighborhood of image as a post-processing stage. Using two background removing and denoising stages, high and low energy X-ray images are enhanced as a pre-processing procedure. For improving the discrimination capability of the proposed material detection algorithm, the details of the low and high energy X-ray images are added to constructed color image which includes three colors (orange, blue and green) for representing the organic, metallic and mixed materials. The proposed algorithm is evaluated on real images that had been captured from a commercial dual energy X-ray luggage inspection system. The obtained results show that the proposed algorithm is effective and operative in detection of the metallic, organic and mixed materials with acceptable accuracy.

Nonlinear detection for a high rate extended binary phase shift keying system.

PubMed

Chen, Xian-Qing; Wu, Le-Nan

2013-03-28

The algorithm and the results of a nonlinear detector using a machine learning technique called support vector machine (SVM) on an efficient modulation system with high data rate and low energy consumption is presented in this paper. Simulation results showed that the performance achieved by the SVM detector is comparable to that of a conventional threshold decision (TD) detector. The two detectors detect the received signals together with the special impacting filter (SIF) that can improve the energy utilization efficiency. However, unlike the TD detector, the SVM detector concentrates not only on reducing the BER of the detector, but also on providing accurate posterior probability estimates (PPEs), which can be used as soft-inputs of the LDPC decoder. The complexity of this detector is considered in this paper by using four features and simplifying the decision function. In addition, a bandwidth efficient transmission is analyzed with both SVM and TD detector. The SVM detector is more robust to sampling rate than TD detector. We find that the SVM is suitable for extended binary phase shift keying (EBPSK) signal detection and can provide accurate posterior probability for LDPC decoding.

Nonlinear Detection for a High Rate Extended Binary Phase Shift Keying System

PubMed Central

Chen, Xian-Qing; Wu, Le-Nan

2013-01-01

The algorithm and the results of a nonlinear detector using a machine learning technique called support vector machine (SVM) on an efficient modulation system with high data rate and low energy consumption is presented in this paper. Simulation results showed that the performance achieved by the SVM detector is comparable to that of a conventional threshold decision (TD) detector. The two detectors detect the received signals together with the special impacting filter (SIF) that can improve the energy utilization efficiency. However, unlike the TD detector, the SVM detector concentrates not only on reducing the BER of the detector, but also on providing accurate posterior probability estimates (PPEs), which can be used as soft-inputs of the LDPC decoder. The complexity of this detector is considered in this paper by using four features and simplifying the decision function. In addition, a bandwidth efficient transmission is analyzed with both SVM and TD detector. The SVM detector is more robust to sampling rate than TD detector. We find that the SVM is suitable for extended binary phase shift keying (EBPSK) signal detection and can provide accurate posterior probability for LDPC decoding. PMID:23539034

Optoelectronics of inverted type-I CdS/CdSe core/crown quantum ring

NASA Astrophysics Data System (ADS)

Bose, Sumanta; Fan, Weijun; Zhang, Dao Hua

2017-10-01

Inverted type-I heterostructure core/crown quantum rings (QRs) are quantum-efficient luminophores, whose spectral characteristics are highly tunable. Here, we study the optoelectronic properties of type-I core/crown CdS/CdSe QRs in the zincblende phase—over contrasting lateral size and crown width. For this, we inspect their strain profiles, transition energies, transition matrix elements, spatial charge densities, electronic bandstructures, band-mixing probabilities, optical gain spectra, maximum optical gains, and differential optical gains. Our framework uses an effective-mass envelope function theory based on the 8-band k ṡ p method employing the valence force field model for calculating the atomic strain distributions. The gain calculations are based on the density-matrix equation and take into consideration the excitonic effects with intraband scattering. Variations in the QR lateral size and relative widths of core and crown (ergo the composition) affect their energy levels, band-mixing probabilities, optical transition matrix elements, emission wavelengths/intensities, etc. The optical gain of QRs is also strongly dimension and composition dependent with further dependency on the injection carrier density causing the band-filling effect. They also affect the maximum and differential gain at varying dimensions and compositions.

Determination of the density of surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure

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

Gulyamov, G., E-mail: Gulyamov1949@rambler.ru; Sharibaev, N. U.

2011-02-15

The temporal dependence of thermal generation of electrons from occupied surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure is studied. It is established that, at low temperatures, the derivative of the probability of depopulation of occupied surface states with respect to energy is represented by the Dirac {delta} function. It is shown that the density of states of a finite number of discrete energy levels under high-temperature measurements manifests itself as a continuous spectrum, whereas this spectrum appears discrete at low temperatures. A method for processing the continuous spectrum of the density of surface states is suggested thatmore » method makes it possible to determine the discrete energy spectrum. The obtained results may be conducive to an increase in resolution of the method of non-stationary spectroscopy of surface states.« less

Performance of a short 'magnetic bottle' electron spectrometer

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

Mucke, M.; Lischke, T.; Arion, T.

2012-06-15

In this article, a newly constructed electron spectrometer of the magnetic bottle type is described. The instrument is part of an apparatus for measuring the electron spectra of free clusters using synchrotron radiation. Argon and helium outer valence photoelectron spectra have been recorded in order to investigate the characteristic features of the spectrometer. The energy resolution (E/{Delta}E) has been found to be {approx}30. Using electrostatic retardation of the electrons, it can be increased to at least 110. The transmission as a function of kinetic energy is flat, and is not impaired much by retardation with up to 80% of themore » initial kinetic energy. We have measured a detection efficiency of most probably 0.6{sub -0.1}{sup +0.05}, but at least of 0.4. Results from testing the alignment of the magnet, and from trajectory simulations, are also discussed.« less

Multiscale Characterization of the Probability Density Functions of Velocity and Temperature Increment Fields

NASA Astrophysics Data System (ADS)

DeMarco, Adam Ward

The turbulent motions with the atmospheric boundary layer exist over a wide range of spatial and temporal scales and are very difficult to characterize. Thus, to explore the behavior of such complex flow enviroments, it is customary to examine their properties from a statistical perspective. Utilizing the probability density functions of velocity and temperature increments, deltau and deltaT, respectively, this work investigates their multiscale behavior to uncover the unique traits that have yet to be thoroughly studied. Utilizing diverse datasets, including idealized, wind tunnel experiments, atmospheric turbulence field measurements, multi-year ABL tower observations, and mesoscale models simulations, this study reveals remarkable similiarities (and some differences) between the small and larger scale components of the probability density functions increments fields. This comprehensive analysis also utilizes a set of statistical distributions to showcase their ability to capture features of the velocity and temperature increments' probability density functions (pdfs) across multiscale atmospheric motions. An approach is proposed for estimating their pdfs utilizing the maximum likelihood estimation (MLE) technique, which has never been conducted utilizing atmospheric data. Using this technique, we reveal the ability to estimate higher-order moments accurately with a limited sample size, which has been a persistent concern for atmospheric turbulence research. With the use robust Goodness of Fit (GoF) metrics, we quantitatively reveal the accuracy of the distributions to the diverse dataset. Through this analysis, it is shown that the normal inverse Gaussian (NIG) distribution is a prime candidate to be used as an estimate of the increment pdfs fields. Therefore, using the NIG model and its parameters, we display the variations in the increments over a range of scales revealing some unique scale-dependent qualities under various stability and ow conditions. This novel approach can provide a method of characterizing increment fields with the sole use of only four pdf parameters. Also, we investigate the capability of the current state-of-the-art mesoscale atmospheric models to predict the features and highlight the potential for use for future model development. With the knowledge gained in this study, a number of applications can benefit by using our methodology, including the wind energy and optical wave propagation fields.

Studies of high coverage oxidation of the Cu(100) surface using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2012-02-01

The study of oxidation of single crystal metal surfaces is important in understanding the corrosive and catalytic processes associated with thin film metal oxides. The structures formed on oxidized transition metal surfaces vary from simple adlayers of chemisorbed oxygen to more complex structures which result from the diffusion of oxygen into subsurface regions. In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Calculations are performed for various high coverage missing row structures ranging between 0.50 and 1.50 ML oxygen coverage. The results of calculations of positron binding energy, positron work function, and annihilation characteristics of surface trapped positrons with relevant core electrons as function of oxygen coverage are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES).

Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2011-01-01

This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Solar Wind Halo Formation by the Scattering of the Strahl via Direct Cluster/PEACE Observations of the 3D Velocity Distribution Function

NASA Technical Reports Server (NTRS)

Figueroa-Vinas, Adolfo; Gurgiolo, Chris A.; Nieves-Chinchilla, Teresa; Goldstein, Melvyn L.

2010-01-01

It has been suggested by a number of authors that the solar wind electron halo can be formed by the scattering of the strahl. On frequent occasions we have observed in electron angular skymaps (Phi/Theta-plots) of the electron 3D velocity distribution functions) a bursty-filament of particles connecting the strahl to the solar wind core-halo. These are seen over a very limited energy range. When the magnetic field is well off the nominal solar wind flow direction such filaments are inconsistent with any local forces and are probably the result of strong scattering. Furthermore, observations indicates that the strahl component is frequently and significantly anisotropic (Tper/Tpal approx.2). This provides a possible free energy source for the excitation of whistler waves as a possible scattering mechanism. The empirical observational evidence between the halo and the strahl suggests that the strahl population may be, at least in part, the source of the halo component.

Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom Transfer

NASA Technical Reports Server (NTRS)

Barclay, V. J.; Dateo, Christopher E.; Hamilton, I. P.; Arnold, James O. (Technical Monitor)

1994-01-01

We calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Dynamical analysis of relaxation luminescence in ZnS:Er3+ thin film devices

NASA Astrophysics Data System (ADS)

Wang, Yu-Jiang; Wu, Chen-Xu; Chen, Mou-Zhi; Huang, Mei-Chun

2003-06-01

The relaxation luminescence of ZnS:Er3+ thin film devices fabricated by thermal evaporation with two boats is studied. The dynamical processes of the luminescence of Er3+ in ZnS are described in terms of a resonant energy transfer model, assuming that the probability of collision excitation of injected electrons with luminescence centers is expressed as a Gaussian function. It is found that the frequency distribution depends on the Lorentzian function by considering the emission from excited states as a damped oscillator. Taking into consideration the energy storing effect of traps, an expression is obtained to describe a profile that contains multiple relaxation luminescence peaks using the convolution theorem. Fitting of experimental results shows that the relaxation characteristics of the electroluminescence are related to the carriers captured by bulk traps as well as by interface states. The numerical calculation carried out agrees well with the dynamical characteristics of relaxation luminescence obtained by experiments.

An investigation of student understanding of classical ideas related to quantum mechanics: Potential energy diagrams and spatial probability density

NASA Astrophysics Data System (ADS)

Stephanik, Brian Michael

This dissertation describes the results of two related investigations into introductory student understanding of ideas from classical physics that are key elements of quantum mechanics. One investigation probes the extent to which students are able to interpret and apply potential energy diagrams (i.e., graphs of potential energy versus position). The other probes the extent to which students are able to reason classically about probability and spatial probability density. The results of these investigations revealed significant conceptual and reasoning difficulties that students encounter with these topics. The findings guided the design of instructional materials to address the major problems. Results from post-instructional assessments are presented that illustrate the impact of the curricula on student learning.

Force Density Function Relationships in 2-D Granular Media

NASA Technical Reports Server (NTRS)

Youngquist, Robert C.; Metzger, Philip T.; Kilts, Kelly N.

2004-01-01

An integral transform relationship is developed to convert between two important probability density functions (distributions) used in the study of contact forces in granular physics. Developing this transform has now made it possible to compare and relate various theoretical approaches with one another and with the experimental data despite the fact that one may predict the Cartesian probability density and another the force magnitude probability density. Also, the transforms identify which functional forms are relevant to describe the probability density observed in nature, and so the modified Bessel function of the second kind has been identified as the relevant form for the Cartesian probability density corresponding to exponential forms in the force magnitude distribution. Furthermore, it is shown that this transform pair supplies a sufficient mathematical framework to describe the evolution of the force magnitude distribution under shearing. Apart from the choice of several coefficients, whose evolution of values must be explained in the physics, this framework successfully reproduces the features of the distribution that are taken to be an indicator of jamming and unjamming in a granular packing. Key words. Granular Physics, Probability Density Functions, Fourier Transforms

Molecular simulations of the pairwise interaction of monoclonal antibodies.

PubMed

Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E

2014-11-20

Molecular simulations are employed to compute the free energy of pairwise monoclonal antibodies (mAbs) association using a conformational sampling algorithm with a scoring function. The work reported here is aimed at investigating the mAb-mAb association driven by weak interactions with a computational method capable of predicting experimental observations of low binding affinity. The simulations are able to explore the free energy landscape. A steric interaction component, electrostatic interactions, and a nonpolar component of the free energy form the energy scoring function. Electrostatic interactions are calculated by solving the Poisson-Boltzmann equation. The nonpolar component is derived from the van der Waals interactions upon close contact of the protein surfaces. Two mAbs with similar IgG1 framework but with small sequence differences, mAb1 and mAb2, are considered for their different viscosity and propensity to form a weak interacting dimer. mAb1 presents favorable free energy of association at pH 6 with 15 mM of ion concentration reproducing experimental trends of high viscosity and dimer formation at high concentration. Free energy landscape and minimum free energy configurations of the dimer, as well as the second virial coefficient (B22) values are calculated. The energy distributions for mAb1 are obtained, and the most probable configurations are seen to be consistent with experimental measurements. In contrast, mAb2 shows an unfavorable average free energy at the same buffer conditions due to poor electrostatic complementarity, and reversible dimer configurations with favorable free energy are found to be unlikely. Finally, the simulations of the mAb association dynamics provide insights on the self-association responsible for bulk solution behavior and aggregation, which are important to the processing and the quality of biopharmaceuticals.

Stimulating investment in energy materials and technologies to combat climate change: an overview of learning curve analysis and niche market support.

PubMed

Foxon, Timothy J

2010-07-28

This paper addresses the probable levels of investment needed in new technologies for energy conversion and storage that are essential to address climate change, drawing on past evidence on the rate of cost improvements in energy technologies. A range of energy materials and technologies with lower carbon emissions over their life cycle are being developed, including fuel cells (FCs), hydrogen storage, batteries, supercapacitors, solar energy and nuclear power, and it is probable that most, if not all, of these technologies will be needed to mitigate climate change. High rates of innovation and deployment will be needed to meet targets such as the UK's goal of reducing its greenhouse gas emissions by 80 per cent by 2050, which will require significant levels of investment. Learning curves observed for reductions in unit costs of energy technologies, such as photovoltaics and FCs, can provide evidence on the probable future levels of investment needed. The paper concludes by making recommendations for policy measures to promote such investment from both the public and private sectors.

Monte Carlo Analysis of Molecule Absorption Probabilities in Diffusion-Based Nanoscale Communication Systems with Multiple Receivers.

PubMed

Arifler, Dogu; Arifler, Dizem

2017-04-01

For biomedical applications of nanonetworks, employing molecular communication for information transport is advantageous over nano-electromagnetic communication: molecular communication is potentially biocompatible and inherently energy-efficient. Recently, several studies have modeled receivers in diffusion-based molecular communication systems as "perfectly monitoring" or "perfectly absorbing" spheres based on idealized descriptions of chemoreception. In this paper, we focus on perfectly absorbing receivers and present methods to improve the accuracy of simulation procedures that are used to analyze these receivers. We employ schemes available from the chemical physics and biophysics literature and outline a Monte Carlo simulation algorithm that accounts for the possibility of molecule absorption during discrete time steps, leading to a more accurate analysis of absorption probabilities. Unlike most existing studies that consider a single receiver, this paper analyzes absorption probabilities for multiple receivers deterministically or randomly deployed in a region. For random deployments, the ultimate absorption probabilities as a function of transmitter-receiver distance are shown to fit well to power laws; the exponents derived become more negative as the number of receivers increases up to a limit beyond which no additional receivers can be "packed" in the deployment region. This paper is expected to impact the design of molecular nanonetworks with multiple absorbing receivers.

Properties of strong-coupling magneto-bipolaron qubit in quantum dot under magnetic field

NASA Astrophysics Data System (ADS)

Xu-Fang, Bai; Ying, Zhang; Wuyunqimuge; Eerdunchaolu

2016-07-01

Based on the variational method of Pekar type, we study the energies and the wave-functions of the ground and the first-excited states of magneto-bipolaron, which is strongly coupled to the LO phonon in a parabolic potential quantum dot under an applied magnetic field, thus built up a quantum dot magneto-bipolaron qubit. The results show that the oscillation period of the probability density of the two electrons in the qubit decreases with increasing electron-phonon coupling strength α, resonant frequency of the magnetic field ω c, confinement strength of the quantum dot ω 0, and dielectric constant ratio of the medium η the probability density of the two electrons in the qubit oscillates periodically with increasing time t, angular coordinate φ 2, and dielectric constant ratio of the medium η the probability of electron appearing near the center of the quantum dot is larger, and the probability of electron appearing away from the center of the quantum dot is much smaller. Project supported by the Natural Science Foundation of Hebei Province, China (Grant No. E2013407119) and the Items of Institution of Higher Education Scientific Research of Hebei Province and Inner Mongolia, China (Grant Nos. ZD20131008, Z2015149, Z2015219, and NJZY14189).

Structure Function Scaling Exponent and Intermittency in the Wake of a Wind Turbine Array

NASA Astrophysics Data System (ADS)

Aseyev, Aleksandr; Ali, Naseem; Cal, Raul

2015-11-01

Hot-wire measurements obtained in a 3 × 3 wind turbine array boundary layer are utilized to analyze high order structure functions, intermittency effects as well as the probability density functions of velocity increments at different scales within the energy cascade. The intermittency exponent is found to be greater in the far wake region in comparison to the near wake. At hub height, the intermittency exponent is found to be null. ESS scaling exponents of the second, fourth, and fifth order structure functions remain relatively constant as a function of height in the far-wake whereas in the near-wake these highly affected by the passage of the rotor thus showing a dependence on physical location. When comparing with proposed models, these generally over predict the structure functions in the far wake region. The pdf distributions in the far wake region display wider tails compared to the near wake region, and constant skewness hypothesis based on the local isotropy is verified in the wake. CBET-1034581.

Modeling the effect of reward amount on probability discounting.

PubMed

Myerson, Joel; Green, Leonard; Morris, Joshua

2011-03-01

The present study with college students examined the effect of amount on the discounting of probabilistic monetary rewards. A hyperboloid function accurately described the discounting of hypothetical rewards ranging in amount from $20 to $10,000,000. The degree of discounting increased continuously with amount of probabilistic reward. This effect of amount was not due to changes in the rate parameter of the discounting function, but rather was due to increases in the exponent. These results stand in contrast to those observed with the discounting of delayed monetary rewards, in which the degree of discounting decreases with reward amount due to amount-dependent decreases in the rate parameter. Taken together, this pattern of results suggests that delay and probability discounting reflect different underlying mechanisms. That is, the fact that the exponent in the delay discounting function is independent of amount is consistent with a psychophysical scaling interpretation, whereas the finding that the exponent of the probability-discounting function is amount-dependent is inconsistent with such an interpretation. Instead, the present results are consistent with the idea that the probability-discounting function is itself the product of a value function and a weighting function. This idea was first suggested by Kahneman and Tversky (1979), although their prospect theory does not predict amount effects like those observed. The effect of amount on probability discounting was parsimoniously incorporated into our hyperboloid discounting function by assuming that the exponent was proportional to the amount raised to a power. The amount-dependent exponent of the probability-discounting function may be viewed as reflecting the effect of amount on the weighting of the probability with which the reward will be received.

Probability of the moiré effect in barrier and lenticular autostereoscopic 3D displays.

PubMed

Saveljev, Vladimir; Kim, Sung-Kyu

2015-10-05

The probability of the moiré effect in LCD displays is estimated as a function of angle based on the experimental data; a theoretical function (node spacing) is proposed basing on the distance between nodes. Both functions are close to each other. The connection between the probability of the moiré effect and the Thomae's function is also found. The function proposed in this paper can be used in the minimization of the moiré effect in visual displays, especially in autostereoscopic 3D displays.

GOSSIP: SED fitting code

NASA Astrophysics Data System (ADS)

Franzetti, Paolo; Scodeggio, Marco

2012-10-01

GOSSIP fits the electro-magnetic emission of an object (the SED, Spectral Energy Distribution) against synthetic models to find the simulated one that best reproduces the observed data. It builds-up the observed SED of an object (or a large sample of objects) combining magnitudes in different bands and eventually a spectrum; then it performs a chi-square minimization fitting procedure versus a set of synthetic models. The fitting results are used to estimate a number of physical parameters like the Star Formation History, absolute magnitudes, stellar mass and their Probability Distribution Functions.

Modeling channel interference in an orbital angular momentum-multiplexed laser link

NASA Astrophysics Data System (ADS)

Anguita, Jaime A.; Neifeld, Mark A.; Vasic, Bane V.

2009-08-01

We study the effects of optical turbulence on the energy crosstalk among constituent orbital angular momentum (OAM) states in a vortex-based multi-channel laser communication link and determine channel interference in terms of turbulence strength and OAM state separation. We characterize the channel interference as a function of C2n and transmit OAM state, and propose probability models to predict the random fluctuations in the received signals for such architecture. Simulations indicate that turbulence-induced channel interference is mutually correlated across receive channels.

Pyrolytic Characteristics and Kinetics of Phragmites australis

PubMed Central

Zhao, Hui; Yan, Huaxiao; Zhang, Congwang; Liu, Xiaodong; Xue, Yanhui; Qiao, Yingyun; Tian, Yuanyu; Qin, Song

2011-01-01

The pyrolytic kinetics of Phragmites australis was investigated using thermogravimetric analysis (TGA) method with linear temperature programming process under an inert atmosphere. Kinetic expressions for the degradation rate in devolatilization and combustion steps have been obtained for P. australis with Dollimore method. The values of apparent activation energy, the most probable mechanism functions, and the corresponding preexponential factor were determined. The results show that the model agrees well with the experimental data and provide useful information for the design of pyrolytic processing system using P. australis as feedstock to produce biofuel. PMID:22007256

Energy transfer of highly vibrationally excited naphthalene: collisions with CHF3, CF4, and Kr.

PubMed

Chen Hsu, Hsu; Tsai, Ming-Tsang; Dyakov, Yuri A; Ni, Chi-Kung

2011-08-07

Energy transfer of highly vibrationally excited naphthalene in the triplet state in collisions with CHF(3), CF(4), and Kr was studied using a crossed-beam apparatus along with time-sliced velocity map ion imaging techniques. Highly vibrationally excited naphthalene (2.0 eV vibrational energy) was formed via the rapid intersystem crossing of naphthalene initially excited to the S(2) state by 266 nm photons. The shapes of the collisional energy-transfer probability density functions were measured directly from the scattering results of highly vibrationally excited naphthalene. In comparison to Kr atoms, the energy transfer in collisions between CHF(3) and naphthalene shows more forward scatterings, larger cross section for vibrational to translational (V → T) energy transfer, smaller cross section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation, especially in the range -ΔE(d) = -100 to -800 cm(-1). On the other hand, the difference of energy transfer properties between collisional partners Kr and CF(4) is small. The enhancement of the V → T energy transfer in collisions with CHF(3) is attributed to the large attractive interaction between naphthalene and CHF(3) (1-3 kcal/mol).

Probability and shape of the spectral line of a single bulk characteristic energy loss of a fast electron in a medium with electron absorption and strong spatial dispersion

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

Libenson, B. N., E-mail: libenson-b@yandex.ru

2011-10-15

The probability of single characteristic energy loss of a fast electron in a reflection experiment has been calculated. Unlike many works concerning this subject, the bremsstrahlung of bulk plasmons in the non- Cherenkov ranges of frequencies and wavevectors of a plasmon has been taken into account. The contributions to the probability of single loss and to the shape of the spectral line from a quantum correction that is due to the interference of elastic and inelastic electron scattering events have been determined. The probability has been calculated in the kinetic approximation for the relative permittivity, where the short-wavelength range ofmore » the plasmon spectrum is correctly taken into account. In view of these circumstances, the expression for the mean free path of the electron with respect to the emission of a bulk plasmon that was obtained by Pines [D. Pines, Elementary Excitations in Solids (Benjamin, New York, 1963)] has been refined. The coherence length of the fast electron in the medium-energy range under consideration has been estimated. The shape of the spectral line of energy losses in the non-Cherenkov frequency range has been determined. It has been shown that the probability of the single emission of the bulk plasmon incompletely corresponds to the Poisson statistics.« less

Decision making generalized by a cumulative probability weighting function

NASA Astrophysics Data System (ADS)

dos Santos, Lindomar Soares; Destefano, Natália; Martinez, Alexandre Souto

2018-01-01

Typical examples of intertemporal decision making involve situations in which individuals must choose between a smaller reward, but more immediate, and a larger one, delivered later. Analogously, probabilistic decision making involves choices between options whose consequences differ in relation to their probability of receiving. In Economics, the expected utility theory (EUT) and the discounted utility theory (DUT) are traditionally accepted normative models for describing, respectively, probabilistic and intertemporal decision making. A large number of experiments confirmed that the linearity assumed by the EUT does not explain some observed behaviors, as nonlinear preference, risk-seeking and loss aversion. That observation led to the development of new theoretical models, called non-expected utility theories (NEUT), which include a nonlinear transformation of the probability scale. An essential feature of the so-called preference function of these theories is that the probabilities are transformed by decision weights by means of a (cumulative) probability weighting function, w(p) . We obtain in this article a generalized function for the probabilistic discount process. This function has as particular cases mathematical forms already consecrated in the literature, including discount models that consider effects of psychophysical perception. We also propose a new generalized function for the functional form of w. The limiting cases of this function encompass some parametric forms already proposed in the literature. Far beyond a mere generalization, our function allows the interpretation of probabilistic decision making theories based on the assumption that individuals behave similarly in the face of probabilities and delays and is supported by phenomenological models.

Failure detection system risk reduction assessment

NASA Technical Reports Server (NTRS)

Aguilar, Robert B. (Inventor); Huang, Zhaofeng (Inventor)

2012-01-01

A process includes determining a probability of a failure mode of a system being analyzed reaching a failure limit as a function of time to failure limit, determining a probability of a mitigation of the failure mode as a function of a time to failure limit, and quantifying a risk reduction based on the probability of the failure mode reaching the failure limit and the probability of the mitigation.

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

PubMed

Bellucci, Michael A; Coker, David F

2011-07-28

We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

Body weight, metabolism and clock genes

PubMed Central

2010-01-01

Biological rhythms are present in the lives of almost all organisms ranging from plants to more evolved creatures. These oscillations allow the anticipation of many physiological and behavioral mechanisms thus enabling coordination of rhythms in a timely manner, adaption to environmental changes and more efficient organization of the cellular processes responsible for survival of both the individual and the species. Many components of energy homeostasis exhibit circadian rhythms, which are regulated by central (suprachiasmatic nucleus) and peripheral (located in other tissues) circadian clocks. Adipocyte plays an important role in the regulation of energy homeostasis, the signaling of satiety and cellular differentiation and proliferation. Also, the adipocyte circadian clock is probably involved in the control of many of these functions. Thus, circadian clocks are implicated in the control of energy balance, feeding behavior and consequently in the regulation of body weight. In this regard, alterations in clock genes and rhythms can interfere with the complex mechanism of metabolic and hormonal anticipation, contributing to multifactorial diseases such as obesity and diabetes. The aim of this review was to define circadian clocks by describing their functioning and role in the whole body and in adipocyte metabolism, as well as their influence on body weight control and the development of obesity. PMID:20712885

Equilibrium fluctuation relations for voltage coupling in membrane proteins.

PubMed

Kim, Ilsoo; Warshel, Arieh

2015-11-01

A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the "voltage coupling" reaction coordinate, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference between the two conformational states at zero (depolarization) membrane potential (i.e., known as the chemical component of free energy change in ion channels) is shown to be equivalent to the free energy difference between the two "equilibrium" (resting and activated) conformational states along the one-dimensional voltage couplin reaction coordinate. Furthermore, the requirement that the application of linear response approximation to the free energy functionals of voltage coupling should satisfy the general free energy relations, yields a novel closed-form expression for the gating charge in terms of other basic properties of ion channels. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the coupling of a unit charge to the external voltage in the two sites near the surface of membrane, representing the activated and resting states. This is done using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus-type voltage dependent free energy parabolas for the response of the electrostatic environment (electrolytes etc.) to the transition from the initial to the final configuratinal states, leading to equilibrium free energy difference and free energy barrier that follow the trend of the equilibrium fluctuation relation and the Marcus theory of electron transfer. These energetics also allow for a direct estimation of the voltage dependence of channel activation (Q-V curve), offering a quantitative rationale for a correlation between the voltage dependence parabolas and the Q-V curve, upon site-directed mutagenesis or drug binding. Taken together, by introducing the voltage coupling as the energy gap reaction coordinate, our framework brings new perspectives to the thermodynamic models of voltage activation in voltage-sensitive membrane proteins, offering an a framework for a better understating of the structure-function correlations of voltage gating in ion channels as well as electrogenic phenomena in ion pumps and transporters. Significantly, this formulation also provides a powerful bridge between the CG model of voltage coupling and the conventional macroscopic treatments. Copyright © 2015 Elsevier B.V. All rights reserved.

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

Wang, Hesheng, E-mail: hesheng@umich.edu; Feng, Mary; Jackson, Andrew

Purpose: To develop a local and global function model in the liver based on regional and organ function measurements to support individualized adaptive radiation therapy (RT). Methods and Materials: A local and global model for liver function was developed to include both functional volume and the effect of functional variation of subunits. Adopting the assumption of parallel architecture in the liver, the global function was composed of a sum of local function probabilities of subunits, varying between 0 and 1. The model was fit to 59 datasets of liver regional and organ function measures from 23 patients obtained before, during, andmore » 1 month after RT. The local function probabilities of subunits were modeled by a sigmoid function in relating to MRI-derived portal venous perfusion values. The global function was fitted to a logarithm of an indocyanine green retention rate at 15 minutes (an overall liver function measure). Cross-validation was performed by leave-m-out tests. The model was further evaluated by fitting to the data divided according to whether the patients had hepatocellular carcinoma (HCC) or not. Results: The liver function model showed that (1) a perfusion value of 68.6 mL/(100 g · min) yielded a local function probability of 0.5; (2) the probability reached 0.9 at a perfusion value of 98 mL/(100 g · min); and (3) at a probability of 0.03 [corresponding perfusion of 38 mL/(100 g · min)] or lower, the contribution to global function was lost. Cross-validations showed that the model parameters were stable. The model fitted to the data from the patients with HCC indicated that the same amount of portal venous perfusion was translated into less local function probability than in the patients with non-HCC tumors. Conclusions: The developed liver function model could provide a means to better assess individual and regional dose-responses of hepatic functions, and provide guidance for individualized treatment planning of RT.« less

A Gibbs sampler for motif detection in phylogenetically close sequences

NASA Astrophysics Data System (ADS)

Siddharthan, Rahul; van Nimwegen, Erik; Siggia, Eric

2004-03-01

Genes are regulated by transcription factors that bind to DNA upstream of genes and recognize short conserved ``motifs'' in a random intergenic ``background''. Motif-finders such as the Gibbs sampler compare the probability of these short sequences being represented by ``weight matrices'' to the probability of their arising from the background ``null model'', and explore this space (analogous to a free-energy landscape). But closely related species may show conservation not because of functional sites but simply because they have not had sufficient time to diverge, so conventional methods will fail. We introduce a new Gibbs sampler algorithm that accounts for common ancestry when searching for motifs, while requiring minimal ``prior'' assumptions on the number and types of motifs, assessing the significance of detected motifs by ``tracking'' clusters that stay together. We apply this scheme to motif detection in sporulation-cycle genes in the yeast S. cerevisiae, using recent sequences of other closely-related Saccharomyces species.

Anomalous transport in fluid field with random waiting time depending on the preceding jump length

NASA Astrophysics Data System (ADS)

Zhang, Hong; Li, Guo-Hua

2016-11-01

Anomalous (or non-Fickian) transport behaviors of particles have been widely observed in complex porous media. To capture the energy-dependent characteristics of non-Fickian transport of a particle in flow fields, in the present paper a generalized continuous time random walk model whose waiting time probability distribution depends on the preceding jump length is introduced, and the corresponding master equation in Fourier-Laplace space for the distribution of particles is derived. As examples, two generalized advection-dispersion equations for Gaussian distribution and lévy flight with the probability density function of waiting time being quadratic dependent on the preceding jump length are obtained by applying the derived master equation. Project supported by the Foundation for Young Key Teachers of Chengdu University of Technology, China (Grant No. KYGG201414) and the Opening Foundation of Geomathematics Key Laboratory of Sichuan Province, China (Grant No. scsxdz2013009).

Statistical methods for thermonuclear reaction rates and nucleosynthesis simulations

NASA Astrophysics Data System (ADS)

Iliadis, Christian; Longland, Richard; Coc, Alain; Timmes, F. X.; Champagne, Art E.

2015-03-01

Rigorous statistical methods for estimating thermonuclear reaction rates and nucleosynthesis are becoming increasingly established in nuclear astrophysics. The main challenge being faced is that experimental reaction rates are highly complex quantities derived from a multitude of different measured nuclear parameters (e.g., astrophysical S-factors, resonance energies and strengths, particle and γ-ray partial widths). We discuss the application of the Monte Carlo method to two distinct, but related, questions. First, given a set of measured nuclear parameters, how can one best estimate the resulting thermonuclear reaction rates and associated uncertainties? Second, given a set of appropriate reaction rates, how can one best estimate the abundances from nucleosynthesis (i.e., reaction network) calculations? The techniques described here provide probability density functions that can be used to derive statistically meaningful reaction rates and final abundances for any desired coverage probability. Examples are given for applications to s-process neutron sources, core-collapse supernovae, classical novae, and Big Bang nucleosynthesis.

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

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

Mastromatteo, Michael; Jackson, Bret, E-mail: jackson@chem.umass.edu

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH{sub 4} dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrationalmore » excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied.« less

Emergent functions of quantum materials

NASA Astrophysics Data System (ADS)

Tokura, Yoshinori; Kawasaki, Masashi; Nagaosa, Naoto

2017-11-01

Materials can harbour quantum many-body systems, most typically in the form of strongly correlated electrons in solids, that lead to novel and remarkable functions thanks to emergence--collective behaviours that arise from strong interactions among the elements. These include the Mott transition, high-temperature superconductivity, topological superconductivity, colossal magnetoresistance, giant magnetoelectric effect, and topological insulators. These phenomena will probably be crucial for developing the next-generation quantum technologies that will meet the urgent technological demands for achieving a sustainable and safe society. Dissipationless electronics using topological currents and quantum spins, energy harvesting such as photovoltaics and thermoelectrics, and secure quantum computing and communication are the three major fields of applications working towards this goal. Here, we review the basic principles and the current status of the emergent phenomena and functions in materials from the viewpoint of strong correlation and topology.

Publisher Correction: Polymorphic design of DNA origami structures through mechanical control of modular components.

PubMed

Lee, Chanseok; Lee, Jae Young; Kim, Do-Nyun

2018-02-07

The originally published version of this Article contained an error in Figure 5. In panel f, the right y-axis 'Strain energy (kbT)' was labelled 'Probability' and the left y-axis 'Probability' was labelled 'Strain energy (kbT)'. This error has now been corrected in both the PDF and HTML versions of the Article.

Reprint of: Ionization probabilities of Ne, Ar, Kr, and Xe by proton impact for different initial states and impact energies

NASA Astrophysics Data System (ADS)

Montanari, C. C.; Miraglia, J. E.

2018-01-01

In this contribution we present ab initio results for ionization total cross sections, probabilities at zero impact parameter, and impact parameter moments of order +1 and -1 of Ne, Ar, Kr, and Xe by proton impact in an extended energy range from 100 keV up to 10 MeV. The calculations were performed by using the continuum distorted wave eikonal initial state approximation (CDW-EIS) for energies up to 1 MeV, and using the first Born approximation for larger energies. The convergence of the CDW-EIS to the first Born above 1 MeV is clear in the present results. Our inner-shell ionization cross sections are compared with the available experimental data and with the ECPSSR results. We also include in this contribution the values of the ionization probabilities at the origin, and the impact parameter dependence. These values have been employed in multiple ionization calculations showing very good description of the experimental data. Tables of the ionization probabilities are presented, disaggregated for the different initial bound states, considering all the shells for Ne and Ar, the M-N shells of Kr and the N-O shells of Xe.

Importance of colonic support for energy absorption as small-bowel failure proceeds.

PubMed

Nordgaard, I; Hansen, B S; Mortensen, P B

1996-08-01

Digestive processes in the human colon are affected by the bacterial fermentation of malabsorbed carbohydrates and protein to short-chain fatty acids, which are absorbed and supply energy. Energy absorption was measured by assessing fecal bomb calorimetry in 148 patients with extremely different small-bowel lengths. Colectomy increased fecal loss of energy by 0.8 MJ/d and carbohydrate excretion fivefold in patients with a small-bowel length between normal and 150-200 cm. Patients with 100-150 cm small bowel, with and without a colon, excreted 1.3 +/- 0.3 and 4.7 +/- 0.5 MJ/d, respectively (P = 0.002), a difference of 3.4 MJ/d. Patients with < 100 cm small bowel excreted 3.1 +/- 0.4 and 8.0 +/- 1.3 MJ/d, respectively (P = 0.03), a difference of 4.9 MJ/d. Similar and highly significant differences were calculated by linear-regression analysis. Considerably less energy was excreted as carbohydrate than as fat in patients with preserved colonic function, probably because fermentation removed carbohydrate as absorbed short-chain fatty acids, whereas a comparable amount of energy was lost as carbohydrate and fat in patients without colonic function. The correlation between malabsorbed energy and small-bowel length was poor (r = -0.41) but increased when data for patients with and without a colon were separated (r = -0.56 and r = -0.58, respectively). Small-bowel length, however, was still an inaccurate measure of intestinal failure to absorb nutrient energy. In conclusion, colonic digestion may support energy supply with up to approximately 4.2 MJ/d as small-bowel failure proceeds, but it is of minor importance in patients with a small-bowel length > 200 cm or malabsorption < 2.1 MJ/d.

Organic Over-the-Horizon Targeting for the 2025 Surface Fleet

DTIC Science & Technology

2015-06-01

Detection Phit Probability of Hit Pk Probability of Kill PLAN People’s Liberation Army Navy PMEL Pacific Marine Environmental Laboratory...probability of hit ( Phit ). 2. Top-Level Functional Flow Block Diagram With the high-level functions of the project’s systems of systems properly

Modeling and Analysis of Energy Conservation Scheme Based on Duty Cycling in Wireless Ad Hoc Sensor Network

PubMed Central

Chung, Yun Won; Hwang, Ho Young

2010-01-01

In sensor network, energy conservation is one of the most critical issues since sensor nodes should perform a sensing task for a long time (e.g., lasting a few years) but the battery of them cannot be replaced in most practical situations. For this purpose, numerous energy conservation schemes have been proposed and duty cycling scheme is considered the most suitable power conservation technique, where sensor nodes alternate between states having different levels of power consumption. In order to analyze the energy consumption of energy conservation scheme based on duty cycling, it is essential to obtain the probability of each state. In this paper, we analytically derive steady state probability of sensor node states, i.e., sleep, listen, and active states, based on traffic characteristics and timer values, i.e., sleep timer, listen timer, and active timer. The effect of traffic characteristics and timer values on the steady state probability and energy consumption is analyzed in detail. Our work can provide sensor network operators guideline for selecting appropriate timer values for efficient energy conservation. The analytical methodology developed in this paper can be extended to other energy conservation schemes based on duty cycling with different sensor node states, without much difficulty. PMID:22219676

Uncertainty plus prior equals rational bias: an intuitive Bayesian probability weighting function.

PubMed

Fennell, John; Baddeley, Roland

2012-10-01

Empirical research has shown that when making choices based on probabilistic options, people behave as if they overestimate small probabilities, underestimate large probabilities, and treat positive and negative outcomes differently. These distortions have been modeled using a nonlinear probability weighting function, which is found in several nonexpected utility theories, including rank-dependent models and prospect theory; here, we propose a Bayesian approach to the probability weighting function and, with it, a psychological rationale. In the real world, uncertainty is ubiquitous and, accordingly, the optimal strategy is to combine probability statements with prior information using Bayes' rule. First, we show that any reasonable prior on probabilities leads to 2 of the observed effects; overweighting of low probabilities and underweighting of high probabilities. We then investigate 2 plausible kinds of priors: informative priors based on previous experience and uninformative priors of ignorance. Individually, these priors potentially lead to large problems of bias and inefficiency, respectively; however, when combined using Bayesian model comparison methods, both forms of prior can be applied adaptively, gaining the efficiency of empirical priors and the robustness of ignorance priors. We illustrate this for the simple case of generic good and bad options, using Internet blogs to estimate the relevant priors of inference. Given this combined ignorant/informative prior, the Bayesian probability weighting function is not only robust and efficient but also matches all of the major characteristics of the distortions found in empirical research. PsycINFO Database Record (c) 2012 APA, all rights reserved.

Evaluation of the Three Parameter Weibull Distribution Function for Predicting Fracture Probability in Composite Materials

DTIC Science & Technology

1978-03-01

for the risk of rupture for a unidirectionally laminat - ed composite subjected to pure bending. (5D This equation can be simplified further by use of...C EVALUATION OF THE THREE PARAMETER WEIBULL DISTRIBUTION FUNCTION FOR PREDICTING FRACTURE PROBABILITY IN COMPOSITE MATERIALS. THESIS / AFIT/GAE...EVALUATION OF THE THREE PARAMETER WE1BULL DISTRIBUTION FUNCTION FOR PREDICTING FRACTURE PROBABILITY IN COMPOSITE MATERIALS THESIS Presented

Note: Precise radial distribution of charged particles in a magnetic guiding field

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

Backe, H., E-mail: backe@kph.uni-mainz.de

2015-07-15

Current high precision beta decay experiments of polarized neutrons, employing magnetic guiding fields in combination with position sensitive and energy dispersive detectors, resulted in a detailed study of the mono-energetic point spread function (PSF) for a homogeneous magnetic field. A PSF describes the radial probability distribution of mono-energetic electrons at the detector plane emitted from a point-like source. With regard to accuracy considerations, unwanted singularities occur as a function of the radial detector coordinate which have recently been investigated by subdividing the radial coordinate into small bins or employing analytical approximations. In this note, a series expansion of the PSFmore » is presented which can numerically be evaluated with arbitrary precision.« less

Direct design of an energy landscape with bistable DNA origami mechanisms.

PubMed

Zhou, Lifeng; Marras, Alexander E; Su, Hai-Jun; Castro, Carlos E

2015-03-11

Structural DNA nanotechnology provides a feasible technique for the design and fabrication of complex geometries even exhibiting controllable dynamic behavior. Recently we have demonstrated the possibility of implementing macroscopic engineering design approaches to construct DNA origami mechanisms (DOM) with programmable motion and tunable flexibility. Here, we implement the design of compliant DNA origami mechanisms to extend from prescribing motion to prescribing an energy landscape. Compliant mechanisms facilitate motion via deformation of components with tunable stiffness resulting in well-defined mechanical energy stored in the structure. We design, fabricate, and characterize a DNA origami nanostructure with an energy landscape defined by two stable states (local energy minima) separated by a designed energy barrier. This nanostructure is a four-bar bistable mechanism with two undeformed states. Traversing between those states requires deformation, and hence mechanical energy storage, in a compliant arm of the linkage. The energy barrier for switching between two states was obtained from the conformational distribution based on a Boltzmann probability function and closely follows a predictive mechanical model. Furthermore, we demonstrated the ability to actuate the mechanism into one stable state via additional DNA inputs and then release the actuation via DNA strand displacement. This controllable multistate system establishes a foundation for direct design of energy landscapes that regulate conformational dynamics similar to biomolecular complexes.

Transformation between divacancy defects induced by an energy pulse in graphene.

PubMed

Xia, Jun; Liu, XiaoYi; Zhou, Wei; Wang, FengChao; Wu, HengAn

2016-07-08

The mutual transformations among the four typical divacancy defects induced by a high-energy pulse were studied via molecular dynamics simulation. Our study revealed all six possible mutual transformations and found that defects transformed by absorbing energy to overcome the energy barrier with bonding, debonding, and bond rotations. The reversibility of defect transformations was also investigated by potential energy analysis. The energy difference was found to greatly influence the transformation reversibility. The direct transformation path was irreversible if the energy difference was too large. We also studied the correlation between the transformation probability and the input energy. It was found that the transformation probability had a local maxima at an optimal input energy. The introduction of defects and their structural evolutions are important for tailoring the exceptional properties and thereby performances of graphene-based devices, such as nanoporous membranes for the filtration and desalination of water.

Decomposition of conditional probability for high-order symbolic Markov chains.

PubMed

Melnik, S S; Usatenko, O V

2017-07-01

The main goal of this paper is to develop an estimate for the conditional probability function of random stationary ergodic symbolic sequences with elements belonging to a finite alphabet. We elaborate on a decomposition procedure for the conditional probability function of sequences considered to be high-order Markov chains. We represent the conditional probability function as the sum of multilinear memory function monomials of different orders (from zero up to the chain order). This allows us to introduce a family of Markov chain models and to construct artificial sequences via a method of successive iterations, taking into account at each step increasingly high correlations among random elements. At weak correlations, the memory functions are uniquely expressed in terms of the high-order symbolic correlation functions. The proposed method fills the gap between two approaches, namely the likelihood estimation and the additive Markov chains. The obtained results may have applications for sequential approximation of artificial neural network training.

Decomposition of conditional probability for high-order symbolic Markov chains

NASA Astrophysics Data System (ADS)

Melnik, S. S.; Usatenko, O. V.

2017-07-01

The main goal of this paper is to develop an estimate for the conditional probability function of random stationary ergodic symbolic sequences with elements belonging to a finite alphabet. We elaborate on a decomposition procedure for the conditional probability function of sequences considered to be high-order Markov chains. We represent the conditional probability function as the sum of multilinear memory function monomials of different orders (from zero up to the chain order). This allows us to introduce a family of Markov chain models and to construct artificial sequences via a method of successive iterations, taking into account at each step increasingly high correlations among random elements. At weak correlations, the memory functions are uniquely expressed in terms of the high-order symbolic correlation functions. The proposed method fills the gap between two approaches, namely the likelihood estimation and the additive Markov chains. The obtained results may have applications for sequential approximation of artificial neural network training.

High throughput nonparametric probability density estimation.

PubMed

Farmer, Jenny; Jacobs, Donald

2018-01-01

In high throughput applications, such as those found in bioinformatics and finance, it is important to determine accurate probability distribution functions despite only minimal information about data characteristics, and without using human subjectivity. Such an automated process for univariate data is implemented to achieve this goal by merging the maximum entropy method with single order statistics and maximum likelihood. The only required properties of the random variables are that they are continuous and that they are, or can be approximated as, independent and identically distributed. A quasi-log-likelihood function based on single order statistics for sampled uniform random data is used to empirically construct a sample size invariant universal scoring function. Then a probability density estimate is determined by iteratively improving trial cumulative distribution functions, where better estimates are quantified by the scoring function that identifies atypical fluctuations. This criterion resists under and over fitting data as an alternative to employing the Bayesian or Akaike information criterion. Multiple estimates for the probability density reflect uncertainties due to statistical fluctuations in random samples. Scaled quantile residual plots are also introduced as an effective diagnostic to visualize the quality of the estimated probability densities. Benchmark tests show that estimates for the probability density function (PDF) converge to the true PDF as sample size increases on particularly difficult test probability densities that include cases with discontinuities, multi-resolution scales, heavy tails, and singularities. These results indicate the method has general applicability for high throughput statistical inference.

High throughput nonparametric probability density estimation

PubMed Central

Farmer, Jenny

2018-01-01

In high throughput applications, such as those found in bioinformatics and finance, it is important to determine accurate probability distribution functions despite only minimal information about data characteristics, and without using human subjectivity. Such an automated process for univariate data is implemented to achieve this goal by merging the maximum entropy method with single order statistics and maximum likelihood. The only required properties of the random variables are that they are continuous and that they are, or can be approximated as, independent and identically distributed. A quasi-log-likelihood function based on single order statistics for sampled uniform random data is used to empirically construct a sample size invariant universal scoring function. Then a probability density estimate is determined by iteratively improving trial cumulative distribution functions, where better estimates are quantified by the scoring function that identifies atypical fluctuations. This criterion resists under and over fitting data as an alternative to employing the Bayesian or Akaike information criterion. Multiple estimates for the probability density reflect uncertainties due to statistical fluctuations in random samples. Scaled quantile residual plots are also introduced as an effective diagnostic to visualize the quality of the estimated probability densities. Benchmark tests show that estimates for the probability density function (PDF) converge to the true PDF as sample size increases on particularly difficult test probability densities that include cases with discontinuities, multi-resolution scales, heavy tails, and singularities. These results indicate the method has general applicability for high throughput statistical inference. PMID:29750803

Physical mechanisms of timing jitter in photon detection by current-carrying superconducting nanowires

NASA Astrophysics Data System (ADS)

Sidorova, Mariia; Semenov, Alexej; Hübers, Heinz-Wilhelm; Charaev, Ilya; Kuzmin, Artem; Doerner, Steffen; Siegel, Michael

2017-11-01

We studied timing jitter in the appearance of photon counts in meandering nanowires with different fractional amount of bends. Intrinsic timing jitter, which is the probability density function of the random time delay between photon absorption in current-carrying superconducting nanowire and appearance of the normal domain, reveals two different underlying physical mechanisms. In the deterministic regime, which is realized at large photon energies and large currents, jitter is controlled by position-dependent detection threshold in straight parts of meanders. It decreases with the increase in the current. At small photon energies, jitter increases and its current dependence disappears. In this probabilistic regime jitter is controlled by Poisson process in that magnetic vortices jump randomly across the wire in areas adjacent to the bends.

Accurate wavelengths for X-ray spectroscopy and the NIST hydrogen-like ion database

NASA Astrophysics Data System (ADS)

Kotochigova, S. A.; Kirby, K. P.; Brickhouse, N. S.; Mohr, P. J.; Tupitsyn, I. I.

2005-06-01

We have developed an ab initio multi-configuration Dirac-Fock-Sturm method for the precise calculation of X-ray emission spectra, including energies, transition wavelengths and transition probabilities. The calculations are based on non-orthogonal basis sets, generated by solving the Dirac-Fock and Dirac-Fock-Sturm equations. Inclusion of Sturm functions into the basis set provides an efficient description of correlation effects in highly charged ions and fast convergence of the configuration interaction procedure. A second part of our study is devoted to developing a theoretical procedure and creating an interactive database to generate energies and transition frequencies for hydrogen-like ions. This procedure is highly accurate and based on current knowledge of the relevant theory, which includes relativistic, quantum electrodynamic, recoil, and nuclear size effects.

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment

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

Jiang, Bin, E-mail: bjiangch@ustc.edu.cn, E-mail: hguo@unm.edu; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Song, Hongwei

The quantum dynamics of water dissociative chemisorption on the rigid Ni(111) surface is investigated using a recently developed nine-dimensional potential energy surface. The quantum dynamical model includes explicitly seven degrees of freedom of D{sub 2}O at fixed surface sites, and the final results were obtained with a site-averaging model. The mode specificity in the site-specific results is reported and analyzed. Finally, the approximate sticking probabilities for various vibrationally excited states of D{sub 2}O are obtained considering surface lattice effects and formally all nine degrees of freedom. The comparison with experiment reveals the inaccuracy of the density functional theory and suggestsmore » the need to improve the potential energy surface.« less

Electronic properties of electron and hole in type-II semiconductor nano-heterostructures

NASA Astrophysics Data System (ADS)

Rahul, K. Suseel; Souparnika, C.; Salini, K.; Mathew, Vincent

2016-05-01

In this project, we record the orbitals of electron and hole in type-II (CdTe/CdSe/CdTe/CdSe) semiconductor nanocrystal using effective mass approximation. In type-II the band edges of both valance and conduction band are higher than that of shell. So the electron and hole get confined in different layers of the hetero-structure. The energy eigen values and eigen functions are calculated by solving Schrodinger equation using finite difference matrix method. Based on this we investigate the effect of shell thickness and well width on energy and probability distribution of ground state (1s) and few excited states (1p,1d,etc). Our results predict that, type-II quantum dots have significant importance in photovoltaic applications.

Evaluation of a vortex-based subgrid stress model using DNS databases

NASA Technical Reports Server (NTRS)

Misra, Ashish; Lund, Thomas S.

1996-01-01

The performance of a SubGrid Stress (SGS) model for Large-Eddy Simulation (LES) developed by Misra k Pullin (1996) is studied for forced and decaying isotropic turbulence on a 32(exp 3) grid. The physical viability of the model assumptions are tested using DNS databases. The results from LES of forced turbulence at Taylor Reynolds number R(sub (lambda)) approximately equals 90 are compared with filtered DNS fields. Probability density functions (pdfs) of the subgrid energy transfer, total dissipation, and the stretch of the subgrid vorticity by the resolved velocity-gradient tensor show reasonable agreement with the DNS data. The model is also tested in LES of decaying isotropic turbulence where it correctly predicts the decay rate and energy spectra measured by Comte-Bellot & Corrsin (1971).

Uncertainties propagation and global sensitivity analysis of the frequency response function of piezoelectric energy harvesters

NASA Astrophysics Data System (ADS)

Ruiz, Rafael O.; Meruane, Viviana

2017-06-01

The goal of this work is to describe a framework to propagate uncertainties in piezoelectric energy harvesters (PEHs). These uncertainties are related to the incomplete knowledge of the model parameters. The framework presented could be employed to conduct prior robust stochastic predictions. The prior analysis assumes a known probability density function for the uncertain variables and propagates the uncertainties to the output voltage. The framework is particularized to evaluate the behavior of the frequency response functions (FRFs) in PEHs, while its implementation is illustrated by the use of different unimorph and bimorph PEHs subjected to different scenarios: free of uncertainties, common uncertainties, and uncertainties as a product of imperfect clamping. The common variability associated with the PEH parameters are tabulated and reported. A global sensitivity analysis is conducted to identify the Sobol indices. Results indicate that the elastic modulus, density, and thickness of the piezoelectric layer are the most relevant parameters of the output variability. The importance of including the model parameter uncertainties in the estimation of the FRFs is revealed. In this sense, the present framework constitutes a powerful tool in the robust design and prediction of PEH performance.

Quantile Functions, Convergence in Quantile, and Extreme Value Distribution Theory.

DTIC Science & Technology

1980-11-01

Gnanadesikan (1968). Quantile functions are advocated by Parzen (1979) as providing an approach to probability-based data analysis. Quantile functions are... Gnanadesikan , R. (1968). Probability Plotting Methods for the Analysis of Data, Biomtrika, 55, 1-17.

Self-organized energetic model for collective activity on animal tissue

NASA Astrophysics Data System (ADS)

Dos Santos, Michelle C. Varela; Macedo-Filho, Antonio; Dos Santos Lima, Gustavo Zampier; Corso, Gilberto

We construct a self-organized critical (SOC) model to explain spontaneous collective activity in animal tissue without the necessity of a muscular or a central control nervous system. Our prototype model is an epithelial cuboid tissue formed by a single layer of cells as the internal digestive cavity of primitive animals. The tissue is composed by cells that absorb nutrients and store energy, with probability p, to participate in a collective tissue activity. Each cell can be in two states: at high energy and able to became active or at low metabolic energy and remain at rest. Any cell can spontaneously, with a very low probability, spark a collective activity across its neighbors that share a minimal energy. Cells participating in tissue activity consume all their energy. A power-law relation P(s)∝sγ for the probability of having a collective activity with s cells is observed. By construction this model is analogue to the forest fire SOC model. Our approach produces naturally a critical state for the activity in animal tissue, besides it explains self-sustained activity in a living animal tissue without feedback control.

Rare reaction channels in real-time time-dependent density functional theory: the test case of electron attachment

NASA Astrophysics Data System (ADS)

Lacombe, Lionel; Dinh, P. Huong Mai; Reinhard, Paul-Gerhard; Suraud, Eric; Sanche, Leon

2015-08-01

We present an extension of standard time-dependent density functional theory (TDDFT) to include the evaluation of rare reaction channels, taking as an example of application the theoretical modelling of electron attachment to molecules. The latter process is of great importance in radiation-induced damage of biological tissue for which dissociative electron attachment plays a decisive role. As the attachment probability is very low, it cannot be extracted from the TDDFT propagation whose mean field provides an average over various reaction channels. To extract rare events, we augment TDDFT by a perturbative treatment to account for the occasional jumps, namely electron capture in our test case. We apply the modelling to electron attachment to H2O, H3O+, and (H2O)2. Dynamical calculations have been done at low energy (3-16 eV). We explore, in particular, how core-excited states of the targets show up as resonances in the attachment probability. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene Surdutovich.

Oligomeric Status and Nucleotide Binding Properties of the Plastid ATP/ADP Transporter 1: Toward a Molecular Understanding of the Transport Mechanism

PubMed Central

Deniaud, Aurélien; Panwar, Pankaj; Frelet-Barrand, Annie; Bernaudat, Florent; Juillan-Binard, Céline; Ebel, Christine; Rolland, Norbert; Pebay-Peyroula, Eva

2012-01-01

Background Chloroplast ATP/ADP transporters are essential to energy homeostasis in plant cells. However, their molecular mechanism remains poorly understood, primarily due to the difficulty of producing and purifying functional recombinant forms of these transporters. Methodology/Principal Findings In this work, we describe an expression and purification protocol providing good yields and efficient solubilization of NTT1 protein from Arabidopsis thaliana. By biochemical and biophysical analyses, we identified the best detergent for solubilization and purification of functional proteins, LAPAO. Purified NTT1 was found to accumulate as two independent pools of well folded, stable monomers and dimers. ATP and ADP binding properties were determined, and Pi, a co-substrate of ADP, was confirmed to be essential for nucleotide steady-state transport. Nucleotide binding studies and analysis of NTT1 mutants lead us to suggest the existence of two distinct and probably inter-dependent binding sites. Finally, fusion and deletion experiments demonstrated that the C-terminus of NTT1 is not essential for multimerization, but probably plays a regulatory role, controlling the nucleotide exchange rate. Conclusions/Significance Taken together, these data provide a comprehensive molecular characterization of a chloroplast ATP/ADP transporter. PMID:22438876

Investigation of MHD flow structure and fluctuations by potassium lineshape fitting

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

Bauman, L.E.

1993-12-31

Multiple Potassium D-line emission absorption spectra from a high temperature, coal-fired flow have been fit to a radiative transfer, boundary layer flow model. The results of fitting spectra from the aerodynamic duct of the Department of Energy Coal-Fired Flow Facility provide information about the thickness and shape of the thermal boundary layer and the bulk potassium seed atom density in a simulated magnetohydrodynamic channel flow. Probability distribution functions for the entire set of more than six thousand spectra clearly indicate the typical values and magnitude of fluctuations for the flow: core temperature of 2538 {plus_minus} 20 K, near wall temperaturemore » of 1945 {plus_minus} 135 K, boundary layer width of about 1 cm, and potassium seed atom density of (5.1 {plus_minus} 0.8)x 10{sup 22}/m{sup 3}. Probability distribution functions for selected times during the eight hours of measurements indicate occasional periods of unstable combustion. In addition, broadband particle parameters during the unstable start of the test may be related to differing particle and gas temperatures. The results clearly demonstrate the ability of lineshape fitting to provide valuable data for diagnosing the high speed turbulent flow.« less

The functional significance of the spinose keel structure of benthic foraminifera: inferences from Miliolina cristata Millett, 1898 (Miliolida) from northeast Romania

NASA Astrophysics Data System (ADS)

Dumitriţa Dumitriu, Simina; Dubicka, Zofia; Ionesi, Viorel

2018-01-01

The paper presents Miocene (lower Sarmatian) benthic foraminifera from the FH3P1 Rădăuţi Core section from the northwestern part of the Moldavian Platform, Romania. Based on foraminiferal assemblages we infer sediments were deposited in shallow-water, including marine-marginal environments, of varying salinities from brackish to normal marine with some short and rather small sea-level changes. Moreover, we describe for the first time in the Moldavian Platform a very rare species, Miliolina cristata Millett, which presents a characteristic spinose keel. Based on a detailed study of the test morphology and its variability, observed in picked material as well as in thin sections, we discuss some palaeoecological aspects of these foraminifera. M. cristata probably does not constitute a distinctive species, but it is more probable that some miliolid taxa developed such an exoskeletal feature in response to new environmental conditions, such as more turbulent water. Accordingly, our study would support the thesis that one of the functions of the benthic foraminiferal spines is to stabilize foraminiferal tests found in sandy substrates from high-energy environments.

Wavelengths, Transition Probabilities, and Energy Levels for the Spectra of Strontium Ions (Sr II through Sr XXXVIII)

NASA Astrophysics Data System (ADS)

Sansonetti, J. E.

2012-03-01

Energy levels, with designations and uncertainties, have been compiled for the spectra of strontium (Z=38) ions from singly ionized to hydrogen-like. Wavelengths with classifications, intensities, and transition probabilities are also tabulated. In addition, ground states and ionization energies are listed. For many ionization stages experimental data are available; however for those for which only theoretical calculations or fitted values exist, these are reported. There are a few ionization stages for which only a calculated ionization potential is available.

Converged three-dimensional quantum mechanical reaction probabilities for the F + H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

NASA Technical Reports Server (NTRS)

Lynch, Gillian C.; Halvick, Philippe; Zhao, Meishan; Truhlar, Donald G.; Yu, Chin-Hui; Kouri, Donald J.; Schwenke, David W.

1991-01-01

Accurate three-dimensional quantum mechanical reaction probabilities are presented for the reaction F + H2 yields HF + H on the new global potential energy surface 5SEC for total angular momentum J = 0 over a range of translational energies from 0.15 to 4.6 kcal/mol. It is found that the v-prime = 3 HF vibrational product state has a threshold as low as for v-prime = 2.

Energy parasites trigger oncogene mutation.

PubMed

Pokorný, Jiří; Pokorný, Jan; Jandová, Anna; Kobilková, Jitka; Vrba, Jan; Vrba, Jan

2016-10-01

Cancer initialization can be explained as a result of parasitic virus energy consumption leading to randomized genome chemical bonding. Analysis of experimental data on cell-mediated immunity (CMI) containing about 12,000 cases of healthy humans, cancer patients and patients with precancerous cervical lesions disclosed that the specific cancer and the non-specific lactate dehydrogenase-elevating (LDH) virus antigen elicit similar responses. The specific antigen is effective only in cancer type of its origin but the non-specific antigen in all examined cancers. CMI results of CIN patients display both healthy and cancer state. The ribonucleic acid (RNA) of the LDH virus parasitizing on energy reduces the ratio of coherent/random oscillations. Decreased effect of coherent cellular electromagnetic field on bonding electrons in biological macromolecules leads to elevating probability of random genome reactions. Overlapping of wave functions in biological macromolecules depends on energy of the cellular electromagnetic field which supplies energy to bonding electrons for selective chemical bonds. CMI responses of cancer and LDH virus antigens in all examined healthy, precancerous and cancer cases point to energy mechanism in cancer initiation. Dependence of the rate of biochemical reactions on biological electromagnetic field explains yet unknown mechanism of genome mutation.

Jet asymmetry and momentum imbalance from 2 →2 and 2 →3 partonic processes in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Ayala, Alejandro; Dominguez, Isabel; Jalilian-Marian, Jamal; Tejeda-Yeomans, Maria Elena

2015-10-01

We study momentum imbalance as a function of jet asymmetry in high-energy heavy-ion collisions. To implement parton production during the collision, we include all leading order (LO) 2 →2 and 2 →3 parton processes in pQCD. The produced partons lose energy within the quark gluon plasma and hadronize collinearly when they leave it. The energy and momentum deposited into the plasma is described using linear viscous hydrodynamics with a constant energy loss per unit length and a total energy loss given by a Gaussian probability centered around a mean value E ¯ and a half-width Δ E . We argue that the shape of the asymmetry observed by the CERN-CMS Collaboration can indeed be attributed to parton energy loss in the medium and that a good description of data is achieved when one includes a slight enhancement coming from the contribution of 2 →3 parton processes that modifies the asymmetry distribution of the dijet events. We compare our results to CMS data for the most central collisions and study different values for E ¯ and Δ E .

Receptive fields and functional architecture in the retina

PubMed Central

Balasubramanian, Vijay; Sterling, Peter

2009-01-01

Functional architecture of the striate cortex is known mostly at the tissue level – how neurons of different function distribute across its depth and surface on a scale of millimetres. But explanations for its design – why it is just so – need to be addressed at the synaptic level, a much finer scale where the basic description is still lacking. Functional architecture of the retina is known from the scale of millimetres down to nanometres, so we have sought explanations for various aspects of its design. Here we review several aspects of the retina's functional architecture and find that all seem governed by a single principle: represent the most information for the least cost in space and energy. Specifically: (i) why are OFF ganglion cells more numerous than ON cells? Because natural scenes contain more negative than positive contrasts, and the retina matches its neural resources to represent them equally well; (ii) why do ganglion cells of a given type overlap their dendrites to achieve 3-fold coverage? Because this maximizes total information represented by the array – balancing signal-to-noise improvement against increased redundancy; (iii) why do ganglion cells form multiple arrays? Because this allows most information to be sent at lower rates, decreasing the space and energy costs for sending a given amount of information. This broad principle, operating at higher levels, probably contributes to the brain's immense computational efficiency. PMID:19525561

Source apportionment of PM10 and PM2.5 in major urban Greek agglomerations using a hybrid source-receptor modeling process.

PubMed

Argyropoulos, G; Samara, C; Diapouli, E; Eleftheriadis, K; Papaoikonomou, K; Kungolos, A

2017-12-01

A hybrid source-receptor modeling process was assembled, to apportion and infer source locations of PM 10 and PM 2.5 in three heavily-impacted urban areas of Greece, during the warm period of 2011, and the cold period of 2012. The assembled process involved application of an advanced computational procedure, the so-called Robotic Chemical Mass Balance (RCMB) model. Source locations were inferred using two well-established probability functions: (a) the Conditional Probability Function (CPF), to correlate the output of RCMB with local wind directional data, and (b) the Potential Source Contribution Function (PSCF), to correlate the output of RCMB with 72h air-mass back-trajectories, arriving at the receptor sites, during sampling. Regarding CPF, a higher-level conditional probability function was defined as well, from the common locus of CPF sectors derived for neighboring receptor sites. With respect to PSCF, a non-parametric bootstrapping method was applied to discriminate the statistically significant values. RCMB modeling showed that resuspended dust is actually one of the main barriers for attaining the European Union (EU) limit values in Mediterranean urban agglomerations, where the drier climate favors build-up. The shift in the energy mix of Greece (caused by the economic recession) was also evidenced, since biomass burning was found to contribute more significantly to the sampling sites belonging to the coldest climatic zone, particularly during the cold period. The CPF analysis showed that short-range transport of anthropogenic emissions from urban traffic to urban background sites was very likely to have occurred, within all the examined urban agglomerations. The PSCF analysis confirmed that long-range transport of primary and/or secondary aerosols may indeed be possible, even from distances over 1000km away from study areas. Copyright © 2017 Elsevier B.V. All rights reserved.

Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Singly Ionized Vanadium (V ii)

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

Saloman, Edward B.; Kramida, Alexander

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V ii, have been compiled. The experimentally derived energy levels belong to the configurations 3 d {sup 4}, 3 d {sup 3} ns ( n  = 4, 5, 6), 3 d {sup 3} np , and 3 d {sup 3} nd ( n  = 4, 5), 3 d {sup 3}4 f , 3 d {sup 2}4 s {sup 2}, and 3 d {sup 2}4 s 4 p . Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g -factorsmore » and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm{sup −1}, corresponding to 14.634(7) eV. This is 130 cm{sup −1} higher than the previously recommended value from Iglesias et al.« less

Stochastic Analysis of Wind Energy for Wind Pump Irrigation in Coastal Andhra Pradesh, India

NASA Astrophysics Data System (ADS)

Raju, M. M.; Kumar, A.; Bisht, D.; Rao, D. B.

2014-09-01

The rapid escalation in the prices of oil and gas as well as increasing demand for energy has attracted the attention of scientists and researchers to explore the possibility of generating and utilizing the alternative and renewable sources of wind energy in the long coastal belt of India with considerable wind energy resources. A detailed analysis of wind potential is a prerequisite to harvest the wind energy resources efficiently. Keeping this in view, the present study was undertaken to analyze the wind energy potential to assess feasibility of the wind-pump operated irrigation system in the coastal region of Andhra Pradesh, India, where high ground water table conditions are available. The stochastic analysis of wind speed data were tested to fit a probability distribution, which describes the wind energy potential in the region. The normal and Weibull probability distributions were tested; and on the basis of Chi square test, the Weibull distribution gave better results. Hence, it was concluded that the Weibull probability distribution may be used to stochastically describe the annual wind speed data of coastal Andhra Pradesh with better accuracy. The size as well as the complete irrigation system with mass curve analysis was determined to satisfy various daily irrigation demands at different risk levels.

Shakeoff Ionization near the Coulomb Barrier Energy.

PubMed

Sharma, Prashant; Nandi, T

2017-11-17

We measure the projectile K x-ray spectra as a function of the beam energies around the Coulomb barrier in different collision systems. The energy is scanned in small steps around the barrier aiming to explore the nuclear effects on the elastically scattered projectile ions. The variation of the projectile x-ray energy with the ion-beam energies exhibits an unusual increase in between the interaction barrier and fusion barrier energies. This additional contribution to the projectile ionization can be attributed to the shakeoff of outer-shell electrons of the projectile ions due to the sudden nuclear recoil (∼10^{-21}  sec) caused by the attractive nuclear potential, which gets switched on near the interaction barrier energy. In the sudden approximation limit, the theoretical shakeoff probability calculation due to the nuclear recoil explains the observed data well. In addition to its fundamental interest, such processes can play a significant role in dark matter detection through the possible mechanism of x-ray emissions, where the weakly interacting massive particle-nucleus elastic scattering can lead to the nuclear-recoil-induced inner-shell vacancy creations. Furthermore, the present work may provide new prospects for atomic physics research at barrier energies as well as provide a novel technique to perform barrier distribution studies for two-body systems.

Shakeoff Ionization near the Coulomb Barrier Energy

NASA Astrophysics Data System (ADS)

Sharma, Prashant; Nandi, T.

2017-11-01

We measure the projectile K x-ray spectra as a function of the beam energies around the Coulomb barrier in different collision systems. The energy is scanned in small steps around the barrier aiming to explore the nuclear effects on the elastically scattered projectile ions. The variation of the projectile x-ray energy with the ion-beam energies exhibits an unusual increase in between the interaction barrier and fusion barrier energies. This additional contribution to the projectile ionization can be attributed to the shakeoff of outer-shell electrons of the projectile ions due to the sudden nuclear recoil (˜10-21 sec ) caused by the attractive nuclear potential, which gets switched on near the interaction barrier energy. In the sudden approximation limit, the theoretical shakeoff probability calculation due to the nuclear recoil explains the observed data well. In addition to its fundamental interest, such processes can play a significant role in dark matter detection through the possible mechanism of x-ray emissions, where the weakly interacting massive particle-nucleus elastic scattering can lead to the nuclear-recoil-induced inner-shell vacancy creations. Furthermore, the present work may provide new prospects for atomic physics research at barrier energies as well as provide a novel technique to perform barrier distribution studies for two-body systems.

On the performance of energy detection-based CR with SC diversity over IG channel

NASA Astrophysics Data System (ADS)

Verma, Pappu Kumar; Soni, Sanjay Kumar; Jain, Priyanka

2017-12-01

Cognitive radio (CR) is a viable 5G technology to address the scarcity of the spectrum. Energy detection-based sensing is known to be the simplest method as far as hardware complexity is concerned. In this paper, the performance of spectrum sensing-based energy detection technique in CR networks over inverse Gaussian channel for selection combining diversity technique is analysed. More specifically, accurate analytical expressions for the average detection probability under different detection scenarios such as single channel (no diversity) and with diversity reception are derived and evaluated. Further, the detection threshold parameter is optimised by minimising the probability of error over several diversity branches. The results clearly show the significant improvement in the probability of detection when optimised threshold parameter is applied. The impact of shadowing parameters on the performance of energy detector is studied in terms of complimentary receiver operating characteristic curve. To verify the correctness of our analysis, the derived analytical expressions are corroborated via exact result and Monte Carlo simulations.

Electron emission from surfaces resulting from low energy positron bombardment

NASA Astrophysics Data System (ADS)

Mukherjee, Saurabh

Measurements of the secondary electron energy spectra resulting from very low energy positron bombardment of a polycrystalline Au and Cu (100) surfaces are presented that provide evidence for a single step transition from an unbound scattering state to an image potential bound state. The primary positron energy threshold for secondary electron emission and energy cutoff of the positron induced secondary electron energy peak are consistent with an Auger like process in which an incident positron make a transition from a scattering state to a surface-image potential bound while transferring all of the energy difference to an outgoing secondary electron. We term this process: the Auger mediated quantum sticking effect (AQSE). The intensities of the positron induced secondary electron peak are used to estimate the probability of this process as a function of incident positron energy. Positron annihilation induced Auger spectra (PAES) of Cu and Au are presented that are free of all primary beam induced secondary electron background. This background was eliminated by setting the positron beam energy below AQSE threshold. The background free PAES spectra obtained include the first measurements of the low energy tail of CVV Auger transitions all the way down to zero kinetic energy. The integrated intensity of this tail is several times larger than Auger peak itself which provides strong evidence for multi-electron Auger processes.

A performance-based approach to landslide risk analysis

NASA Astrophysics Data System (ADS)

Romeo, R. W.

2009-04-01

An approach for the risk assessment based on a probabilistic analysis of the performance of structures threatened by landslides is shown and discussed. The risk is a possible loss due to the occurrence of a potentially damaging event. Analytically the risk is the probability convolution of hazard, which defines the frequency of occurrence of the event (i.e., the demand), and fragility that defines the capacity of the system to withstand the event given its characteristics (i.e., severity) and those of the exposed goods (vulnerability), that is: Risk=p(D>=d|S,V) The inequality sets a damage (or loss) threshold beyond which the system's performance is no longer met. Therefore a consistent approach to risk assessment should: 1) adopt a probabilistic model which takes into account all the uncertainties of the involved variables (capacity and demand), 2) follow a performance approach based on given loss or damage thresholds. The proposed method belongs to the category of the semi-empirical ones: the theoretical component is given by the probabilistic capacity-demand model; the empirical component is given by the observed statistical behaviour of structures damaged by landslides. Two landslide properties alone are required: the area-extent and the type (or kinematism). All other properties required to determine the severity of landslides (such as depth, speed and frequency) are derived via probabilistic methods. The severity (or intensity) of landslides, in terms of kinetic energy, is the demand of resistance; the resistance capacity is given by the cumulative distribution functions of the limit state performance (fragility functions) assessed via damage surveys and cards compilation. The investigated limit states are aesthetic (of nominal concern alone), functional (interruption of service) and structural (economic and social losses). The damage probability is the probabilistic convolution of hazard (the probability mass function of the frequency of occurrence of given severities) and vulnerability (the probability of a limit state performance be reached, given a certain severity). Then, for each landslide all the exposed goods (structures and infrastructures) within the landslide area and within a buffer (representative of the maximum extension of a landslide given a reactivation), are counted. The risk is the product of the damage probability and the ratio of the exposed goods of each landslide to the whole assets exposed to the same type of landslides. Since the risk is computed numerically and by the same procedure applied to all landslides, it is free from any subjective assessment such as those implied in the qualitative methods.

Quasi-stationary states and fermion pair creation from a vacuum in supercritical Coulomb field

NASA Astrophysics Data System (ADS)

Khalilov, V. R.

2017-12-01

Creation of charged fermion pair from a vacuum in so-called supercritical Coulomb potential is examined for the case when fermions can move only in the same (one) plane. In which case, quantum dynamics of charged massive or massless fermions can be described by the two-dimensional Dirac Hamiltonians with an usual (-a/r) Coulomb potential. These Hamiltonians are singular and require the additional definition in order for them to be treated as self-adjoint quantum-mechanical operators. We construct the self-adjoint two-dimensional Dirac Hamiltonians with a Coulomb potential and determine the quantum-mechanical states for such Hamiltonians in the corresponding Hilbert spaces of square-integrable functions. We determine the scattering amplitude in which the self-adjoint extension parameter is incorporated and then obtain equations implicitly defining possible discrete energy spectra of the self-adjoint Dirac Hamiltonians with a Coulomb potential. It is shown that this quantum system becomes unstable in the presence of a supercritical Coulomb potential which manifests in the appearance of quasi-stationary states in the lower (negative) energy continuum. The energy spectrum of those states is quasi-discrete, consists of broadened levels with widths related to the inverse lifetimes of the quasi-stationary states as well as the probability of creation of charged fermion pair by a supercritical Coulomb field. Explicit analytical expressions for the creation probabilities of charged (massive or massless) fermion pair are obtained in a supercritical Coulomb field.

Changes in cardiac energy metabolic pathways in overweighed rats fed a high-fat diet.

PubMed

Modrego, Javier; de las Heras, Natalia; Zamorano-León, Jose J; Mateos-Cáceres, Petra J; Martín-Fernández, Beatriz; Valero-Muñoz, Maria; Lahera, Vicente; López-Farré, Antonio J

2013-03-01

Heart produces ATP through long-chain fatty acids beta oxidation. To analyze whether in ventricular myocardium, high-fat diet may modify the expression of proteins associated with energy metabolism before myocardial function was affected. Wistar Kyoto rats were divided into two groups: (a) rats fed standard diet (control; n = 6) and (b) rats fed high-fat diet (HFD; n = 6). Proteins from left ventricles were analyzed by two-dimensional electrophoresis, mass spectrometry and Western blotting. Rats fed with HFD showed higher body weight, insulin, glucose, leptin and total cholesterol plasma levels as compared with those fed with standard diet. However, myocardial functional parameters were not different between them. The protein expression of 3-ketoacyl-CoA thiolase, acyl-CoA hydrolase mitochondrial precursor and enoyl-CoA hydratase, three long-chain fatty acid β-oxidation-related enzymes, and carnitine-O-palmitoyltransferase I was significantly higher in left ventricles from HFD rats. Protein expression of triosephosphate isomerase was higher in left ventricles from HFD rats than in those from control. Two α/β-enolase isotypes and glyceraldehyde-3-phosphate isomerase were significantly increased in HFD rats as compared with control. Pyruvate and lactate contents were similar in HFD and control groups. Expression of proteins associated with Krebs cycle and mitochondrial oxidative phosphorylation was higher in HFD rats. Expression of proteins involved in left ventricle metabolic energy was enhanced before myocardial functionality was affected in rats fed with HFD. These findings may probably indicate higher cardiac energy requirement due to weight increase by HFD.

Transfer products from the reactions of heavy ions with heavy nuclei. [394 to 1156 MeV

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

Thomas, K.E. III

1979-11-01

Production of nuclides heavier than the target from /sup 86/Kr- and /sup 136/Xe-induced reactions with /sup 181/Ta and /sup 238/U was investigated. Attempts were made to produce new neutron-excess Np and Pu isotopes by the deep inelastic mechanism. No evidence was found for /sup 242/Np or /sup 247/Pu. Estimates were made for the production of /sup 242/Np, /sup 247/Pu, and /sup 248/Am from heavy-ion reactions with uranium targets. Comparisons of reactions of /sup 86/Kr and /sup 136/Xe ions with thick /sup 181/Ta targets and /sup 86/Kr, /sup 136/Xe and /sup 238/U ions with thick /sup 238/U targets indicate that themore » most probable products are not dependent on the projectile. The most probable products can be predicted by the equation Z - Z/sub target/ = 0.43 (A - A/sub target/) + 1.0. The major effect of the projectile is the magnitude of the production cross section of the heavy products. Based on these results, estimates are made of the most probable mass of element 114 produced from heavy-ion reactions with /sup 248/Cm and /sup 254/Es targets. These estimates give the mass number of element 114 as approx. 287 if produced in heavy-ion reactions with these very heavy targets. Excitation functions of gold and bismuth isotopes arising from /sup 86/Kr- and /sup 136/Xe-induced reactions with thin /sup 181/Ta targets were measured. These results indicate that the shape and location (in Z and A above the target) of the isotopic distributions are not strongly dependent on the projectile incident energy. Also, the nuclidic cross sections are found to increase with an increase in projectile energy to a maximum at approximately 1.4 to 1.5 times the Coulomb barrier. Above this maximum, the nuclidic cross sections are found to decrease with an increase in projectile energy. This decrease in cross section is believed to be due to fission of the heavy products caused by high excitation energy and angular momentum. 111 references, 39 figures, 34 tables.« less

Prospect evaluation as a function of numeracy and probability denominator.

PubMed

Millroth, Philip; Juslin, Peter

2015-05-01

This study examines how numeracy and probability denominator (a direct-ratio probability, a relative frequency with denominator 100, a relative frequency with denominator 10,000) affect the evaluation of prospects in an expected-value based pricing task. We expected that numeracy would affect the results due to differences in the linearity of number perception and the susceptibility to denominator neglect with different probability formats. An analysis with functional measurement verified that participants integrated value and probability into an expected value. However, a significant interaction between numeracy and probability format and subsequent analyses of the parameters of cumulative prospect theory showed that the manipulation of probability denominator changed participants' psychophysical response to probability and value. Standard methods in decision research may thus confound people's genuine risk attitude with their numerical capacities and the probability format used. Copyright © 2015 Elsevier B.V. All rights reserved.

Lung fissure detection in CT images using global minimal paths

NASA Astrophysics Data System (ADS)

Appia, Vikram; Patil, Uday; Das, Bipul

2010-03-01

Pulmonary fissures separate human lungs into five distinct regions called lobes. Detection of fissure is essential for localization of the lobar distribution of lung diseases, surgical planning and follow-up. Treatment planning also requires calculation of the lobe volume. This volume estimation mandates accurate segmentation of the fissures. Presence of other structures (like vessels) near the fissure, along with its high variational probability in terms of position, shape etc. makes the lobe segmentation a challenging task. Also, false incomplete fissures and occurrence of diseases add to the complications of fissure detection. In this paper, we propose a semi-automated fissure segmentation algorithm using a minimal path approach on CT images. An energy function is defined such that the path integral over the fissure is the global minimum. Based on a few user defined points on a single slice of the CT image, the proposed algorithm minimizes a 2D energy function on the sagital slice computed using (a) intensity (b) distance of the vasculature, (c) curvature in 2D, (d) continuity in 3D. The fissure is the infimum energy path between a representative point on the fissure and nearest lung boundary point in this energy domain. The algorithm has been tested on 10 CT volume datasets acquired from GE scanners at multiple clinical sites. The datasets span through different pathological conditions and varying imaging artifacts.

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

Lammert, Heiko; Noel, Jeffrey K.; Haglund, Ellinor

The diversity in a set of protein nuclear magnetic resonance (NMR) structures provides an estimate of native state fluctuations that can be used to refine and enrich structure-based protein models (SBMs). Dynamics are an essential part of a protein’s functional native state. The dynamics in the native state are controlled by the same funneled energy landscape that guides the entire folding process. SBMs apply the principle of minimal frustration, drawn from energy landscape theory, to construct a funneled folding landscape for a given protein using only information from the native structure. On an energy landscape smoothed by evolution towards minimalmore » frustration, geometrical constraints, imposed by the native structure, control the folding mechanism and shape the native dynamics revealed by the model. Native-state fluctuations can alternatively be estimated directly from the diversity in the set of NMR structures for a protein. Based on this information, we identify a highly flexible loop in the ribosomal protein S6 and modify the contact map in a SBM to accommodate the inferred dynamics. By taking into account the probable native state dynamics, the experimental transition state is recovered in the model, and the correct order of folding events is restored. Our study highlights how the shared energy landscape connects folding and function by showing that a better description of the native basin improves the prediction of the folding mechanism.« less

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

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

Nihill, Kevin J.; Hund, Zachary M.; Sibener, S. J., E-mail: s-sibener@uchicago.edu

2016-08-28

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuationmore » of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.« less

In vitro cardiomyocyte-driven biogenerator based on aligned piezoelectric nanofibers

NASA Astrophysics Data System (ADS)

Liu, Xia; Zhao, Hui; Lu, Yingxian; Li, Song; Lin, Liwei; Du, Yanan; Wang, Xiaohong

2016-03-01

Capturing the body's mechanical energy from the heart, lungs, and diaphragm can probably meet the requirements for in vivo applications of implantable biomedical devices. In this work, we present a novel contractile cardiomyocyte (CM)-driven biogenerator based on piezoelectric nanofibers (NFs) uniaxially aligned on a PDMS thin film. Flexible nanostructures interact with the CMs, as a physical cue to guide the CMs to align in a specific way, and create mechanical interfaces of contractile CMs and piezoelectric NFs. As such, the cellular construct features specific alignment and synchronous contraction, which realizes the maximal resultant force to drive the NFs to bend periodically. Studies on contraction mapping show that neonatal rat CMs self-assemble into a functional bio-bot film with well-defined axes of force generation. Consequently, the biogenerator produces an average voltage of 200 mV and current of 45 nA at the cell concentration of 1.0 million per ml, offering a biocompatible and scalable platform for biological energy conversion.Capturing the body's mechanical energy from the heart, lungs, and diaphragm can probably meet the requirements for in vivo applications of implantable biomedical devices. In this work, we present a novel contractile cardiomyocyte (CM)-driven biogenerator based on piezoelectric nanofibers (NFs) uniaxially aligned on a PDMS thin film. Flexible nanostructures interact with the CMs, as a physical cue to guide the CMs to align in a specific way, and create mechanical interfaces of contractile CMs and piezoelectric NFs. As such, the cellular construct features specific alignment and synchronous contraction, which realizes the maximal resultant force to drive the NFs to bend periodically. Studies on contraction mapping show that neonatal rat CMs self-assemble into a functional bio-bot film with well-defined axes of force generation. Consequently, the biogenerator produces an average voltage of 200 mV and current of 45 nA at the cell concentration of 1.0 million per ml, offering a biocompatible and scalable platform for biological energy conversion. Electronic supplementary information (ESI) available: Includes the ESI methods and figures, and videos of cell contraction and biogenerator bending. See DOI: 10.1039/c5nr08430j

Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption

NASA Astrophysics Data System (ADS)

Dorenkamp, Yvonne; Jiang, Hongyan; Köckert, Hansjochen; Hertl, Nils; Kammler, Marvin; Janke, Svenja M.; Kandratsenka, Alexander; Wodtke, Alec M.; Bünermann, Oliver

2018-01-01

Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au, Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs dominates the inelasticity. The results are very similar for all six metals. Differences in the average kinetic energy losses between metals can mainly be attributed to different efficiencies in the coupling to phonons due to the different masses of the metal atoms. The experimental observations can be reproduced by molecular dynamics simulations based on full-dimensional potential energy surfaces and including electronic excitations by using electronic friction in the local density friction approximation. The determining factors for the energy loss are the electron density at the surface, which is similar for all six metals, and the mass ratio between the impinging atoms and the surface atoms. Details of the electronic structure of the metal do not play a significant role. The experimentally validated simulations are used to explore sticking over a wide range of incidence conditions. We find that the sticking probability increases for H and D collisions near normal incidence—consistent with a previously reported penetration-resurfacing mechanism. The sticking probability for H or D on any of these metals may be represented as a simple function of the incidence energy, Ein, metal atom mass, M, and incidence angle, 𝜗i n. S =(S0+a ṡEi n+b ṡM ) *(1 -h (𝜗i n-c ) (1 -cos(𝜗 i n-c ) d ṡh (Ei n-e ) (Ei n-e ) ) ) , where h is the Heaviside step function and for H, S0 = 1.081, a = -0.125 eV-1, b =-8.40 ṡ1 0-4 u-1, c = 28.88°, d = 1.166 eV-1, and e = 0.442 eV; whereas for D, S0 = 1.120, a = -0.124 eV-1, b =-1.20 ṡ1 0-3 u-1, c = 28.62°, d = 1.196 eV-1, and e = 0.474 eV.

Interacting damage models mapped onto ising and percolation models

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

Toussaint, Renaud; Pride, Steven R.

The authors introduce a class of damage models on regular lattices with isotropic interactions between the broken cells of the lattice. Quasistatic fiber bundles are an example. The interactions are assumed to be weak, in the sense that the stress perturbation from a broken cell is much smaller than the mean stress in the system. The system starts intact with a surface-energy threshold required to break any cell sampled from an uncorrelated quenched-disorder distribution. The evolution of this heterogeneous system is ruled by Griffith's principle which states that a cell breaks when the release in potential (elastic) energy in themore » system exceeds the surface-energy barrier necessary to break the cell. By direct integration over all possible realizations of the quenched disorder, they obtain the probability distribution of each damage configuration at any level of the imposed external deformation. They demonstrate an isomorphism between the distributions so obtained and standard generalized Ising models, in which the coupling constants and effective temperature in the Ising model are functions of the nature of the quenched-disorder distribution and the extent of accumulated damage. In particular, they show that damage models with global load sharing are isomorphic to standard percolation theory, that damage models with local load sharing rule are isomorphic to the standard ising model, and draw consequences thereof for the universality class and behavior of the autocorrelation length of the breakdown transitions corresponding to these models. they also treat damage models having more general power-law interactions, and classify the breakdown process as a function of the power-law interaction exponent. Last, they also show that the probability distribution over configurations is a maximum of Shannon's entropy under some specific constraints related to the energetic balance of the fracture process, which firmly relates this type of quenched-disorder based damage model to standard statistical mechanics.« less

134Cs emission probabilities determination by gamma spectrometry

NASA Astrophysics Data System (ADS)

de Almeida, M. C. M.; Poledna, R.; Delgado, J. U.; Silva, R. L.; Araujo, M. T. F.; da Silva, C. J.

2018-03-01

The National Laboratory for Ionizing Radiation Metrology (LNMRI/IRD/CNEN) of Rio de Janeiro performed primary and secondary standardization of different radionuclides reaching satisfactory uncertainties. A solution of 134Cs radionuclide was purchased from commercial supplier to emission probabilities determination of some of its energies. 134Cs is a beta gamma emitter with 754 days of half-life. This radionuclide is used as standard in environmental, water and food control. It is also important to germanium detector calibration. The gamma emission probabilities (Pγ) were determined mainly for some energies of the 134Cs by efficiency curve method and the Pγ absolute uncertainties obtained were below 1% (k=1).

Analysis of a semiclassical model for rotational transition probabilities. [in highly nonequilibrium flow of diatomic molecules

NASA Technical Reports Server (NTRS)

Deiwert, G. S.; Yoshikawa, K. K.

1975-01-01

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

A Markov model for planning and permitting offshore wind energy: A case study of radio-tracked terns in the Gulf of Maine, USA.

PubMed

Cranmer, Alexana; Smetzer, Jennifer R; Welch, Linda; Baker, Erin

2017-05-15

Quantifying and managing the potential adverse wildlife impacts of offshore wind energy is critical for developing offshore wind energy in a sustainable and timely manner, but poses a significant challenge, particularly for small marine birds that are difficult to monitor. We developed a discrete-time Markov model of seabird movement around a colony site parameterized by automated radio telemetry data from common terns (Sterna hirundo) and Arctic terns (S. paradisaea), and derived impact functions that estimate the probability of collision fatality as a function of the distance and bearing of wind turbines from a colony. Our purpose was to develop and demonstrate a new, flexible tool that can be used for specific management and wind-energy planning applications when adequate data are available, rather than inform wind-energy development at this site. We demonstrate how the tool can be used 1) in marine spatial planning exercises to quantitatively identify setback distances under development scenarios given a risk threshold, 2) to examine the ecological and technical trade-offs of development alternatives to facilitate negotiation between objectives, and 3) in the U.S. National Environmental Policy Act (NEPA) process to estimate collision fatality under alternative scenarios. We discuss model limitations and data needs, and highlight opportunities for future model extension and development. We present a highly flexible tool for wind energy planning that can be easily extended to other central place foragers and data sources, and can be updated and improved as new monitoring data arises. Copyright © 2017 Elsevier Ltd. All rights reserved.

Quantum scattering in one-dimensional systems satisfying the minimal length uncertainty relation

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

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

In quantum gravity theories, when the scattering energy is comparable to the Planck energy the Heisenberg uncertainty principle breaks down and is replaced by the minimal length uncertainty relation. In this paper, the consequences of the minimal length uncertainty relation on one-dimensional quantum scattering are studied using an approach involving a recently proposed second-order differential equation. An exact analytical expression for the tunneling probability through a locally-periodic rectangular potential barrier system is obtained. Results show that the existence of a non-zero minimal length uncertainty tends to shift the resonant tunneling energies to the positive direction. Scattering through a locally-periodic potentialmore » composed of double-rectangular potential barriers shows that the first band of resonant tunneling energies widens for minimal length cases when the double-rectangular potential barrier is symmetric but narrows down when the double-rectangular potential barrier is asymmetric. A numerical solution which exploits the use of Wronskians is used to calculate the transmission probabilities through the Pöschl–Teller well, Gaussian barrier, and double-Gaussian barrier. Results show that the probability of passage through the Pöschl–Teller well and Gaussian barrier is smaller in the minimal length cases compared to the non-minimal length case. For the double-Gaussian barrier, the probability of passage for energies that are more positive than the resonant tunneling energy is larger in the minimal length cases compared to the non-minimal length case. The approach is exact and applicable to many types of scattering potential.« less

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1977-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are obtained. The approach is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. A general representation for optimum estimates and recursive equations for minimum mean squared error (MMSE) estimates are obtained. MMSE estimates are nonlinear functions of the observations. The problem of estimating the rate of a DTJP when the rate is a random variable with a probability density function of the form cx super K (l-x) super m and show that the MMSE estimates are linear in this case. This class of density functions explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1978-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are derived. The approach used is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. Thus a general representation is obtained for optimum estimates, and recursive equations are derived for minimum mean-squared error (MMSE) estimates. In general, MMSE estimates are nonlinear functions of the observations. The problem is considered of estimating the rate of a DTJP when the rate is a random variable with a beta probability density function and the jump amplitudes are binomially distributed. It is shown that the MMSE estimates are linear. The class of beta density functions is rather rich and explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Traffic Video Image Segmentation Model Based on Bayesian and Spatio-Temporal Markov Random Field

NASA Astrophysics Data System (ADS)

Zhou, Jun; Bao, Xu; Li, Dawei; Yin, Yongwen

2017-10-01

Traffic video image is a kind of dynamic image and its background and foreground is changed at any time, which results in the occlusion. In this case, using the general method is more difficult to get accurate image segmentation. A segmentation algorithm based on Bayesian and Spatio-Temporal Markov Random Field is put forward, which respectively build the energy function model of observation field and label field to motion sequence image with Markov property, then according to Bayesian' rule, use the interaction of label field and observation field, that is the relationship of label field’s prior probability and observation field’s likelihood probability, get the maximum posterior probability of label field’s estimation parameter, use the ICM model to extract the motion object, consequently the process of segmentation is finished. Finally, the segmentation methods of ST - MRF and the Bayesian combined with ST - MRF were analyzed. Experimental results: the segmentation time in Bayesian combined with ST-MRF algorithm is shorter than in ST-MRF, and the computing workload is small, especially in the heavy traffic dynamic scenes the method also can achieve better segmentation effect.

Comment on "Measurements without probabilities in the final state proposal"

NASA Astrophysics Data System (ADS)

Cohen, Eliahu; Nowakowski, Marcin

2018-04-01

The final state proposal [G. T. Horowitz and J. M. Maldacena, J. High Energy Phys. 04 (2004) 008, 10.1088/1126-6708/2004/04/008] is an attempt to relax the apparent tension between string theory and semiclassical arguments regarding the unitarity of black hole evaporation. Authors Bousso and Stanford [Phys. Rev. D 89, 044038 (2014), 10.1103/PhysRevD.89.044038] analyze thought experiments where an infalling observer first verifies the entanglement between early and late Hawking modes and then verifies the interior purification of the same Hawking particle. They claim that "probabilities for outcomes of these measurements are not defined" and therefore suggest that "the final state proposal does not offer a consistent alternative to the firewall hypothesis." We show, in contrast, that one may define all the relevant probabilities based on the so-called ABL rule [Y. Aharonov, P. G. Bergmann, and J. L. Lebowitz, Phys. Rev. 134, B1410 (1964), 10.1103/PhysRev.134.B1410], which is better suited for this task than the decoherence functional. We thus assert that the analysis of Bousso and Stanford cannot yet rule out the final state proposal.

Spatial correlations and probability density function of the phase difference in a developed speckle-field: numerical and natural experiments

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

Mysina, N Yu; Maksimova, L A; Ryabukho, V P

Investigated are statistical properties of the phase difference of oscillations in speckle-fields at two points in the far-field diffraction region, with different shapes of the scatterer aperture. Statistical and spatial nonuniformity of the probability density function of the field phase difference is established. Numerical experiments show that, for the speckle-fields with an oscillating alternating-sign transverse correlation function, a significant nonuniformity of the probability density function of the phase difference in the correlation region of the field complex amplitude, with the most probable values 0 and p, is observed. A natural statistical interference experiment using Young diagrams has confirmed the resultsmore » of numerical experiments. (laser applications and other topics in quantum electronics)« less

Performance of concatenated Reed-Solomon/Viterbi channel coding

NASA Technical Reports Server (NTRS)

Divsalar, D.; Yuen, J. H.

1982-01-01

The concatenated Reed-Solomon (RS)/Viterbi coding system is reviewed. The performance of the system is analyzed and results are derived with a new simple approach. A functional model for the input RS symbol error probability is presented. Based on this new functional model, we compute the performance of a concatenated system in terms of RS word error probability, output RS symbol error probability, bit error probability due to decoding failure, and bit error probability due to decoding error. Finally we analyze the effects of the noisy carrier reference and the slow fading on the system performance.

The concept of entropy in landscape evolution

USGS Publications Warehouse

Leopold, Luna Bergere; Langbein, Walter Basil

1962-01-01

The concept of entropy is expressed in terms of probability of various states. Entropy treats of the distribution of energy. The principle is introduced that the most probable condition exists when energy in a river system is as uniformly distributed as may be permitted by physical constraints. From these general considerations equations for the longitudinal profiles of rivers are derived that are mathematically comparable to those observed in the field. The most probable river profiles approach the condition in which the downstream rate of production of entropy per unit mass is constant. Hydraulic equations are insufficient to determine the velocity, depths, and slopes of rivers that are themselves authors of their own hydraulic geometries. A solution becomes possible by introducing the concept that the distribution of energy tends toward the most probable. This solution leads to a theoretical definition of the hydraulic geometry of river channels that agrees closely with field observations. The most probable state for certain physical systems can also be illustrated by random-walk models. Average longitudinal profiles and drainage networks were so derived and these have the properties implied by the theory. The drainage networks derived from random walks have some of the principal properties demonstrated by the Horton analysis; specifically, the logarithms of stream length and stream numbers are proportional to stream order.

Symmetry for the duration of entropy-consuming intervals.

PubMed

García-García, Reinaldo; Domínguez, Daniel

2014-05-01

We introduce the violation fraction υ as the cumulative fraction of time that a mesoscopic system spends consuming entropy at a single trajectory in phase space. We show that the fluctuations of this quantity are described in terms of a symmetry relation reminiscent of fluctuation theorems, which involve a function Φ, which can be interpreted as an entropy associated with the fluctuations of the violation fraction. The function Φ, when evaluated for arbitrary stochastic realizations of the violation fraction, is odd upon the symmetry transformations that are relevant for the associated stochastic entropy production. This fact leads to a detailed fluctuation theorem for the probability density function of Φ. We study the steady-state limit of this symmetry in the paradigmatic case of a colloidal particle dragged by optical tweezers through an aqueous solution. Finally, we briefly discuss possible applications of our results for the estimation of free-energy differences from single-molecule experiments.

Homogeneous quantum electrodynamic turbulence

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Trapping-mediated dissociative chemisorption of C3H8 and C3D8 on Ir(110)

NASA Astrophysics Data System (ADS)

Kelly, D.; Weinberg, W. H.

1996-07-01

We have employed molecular beam techniques to investigate the molecular trapping and trapping-mediated dissociative chemisorption of C3H8 and C3D8 on Ir(110) at low beam translational energies, Ei≤5 kcal/mol, and surface temperatures, Ts, from 85 to 1200 K. For Ts=85 K, C3H8 is molecularly adsorbed on Ir(110) with a trapping probability, ξ, equal to 0.94 at Ei=1.6 kcal/mol and ξ=0.86 at Ei=5 kcal/mol. At Ei=1.9 kcal/mol and Ts=85 K, ξ of C3D8 is equal to 0.93. From 150 K to approximately 700 K, the initial probabilities of dissociative chemisorption of propane decrease with increasing Ts. For Ts from 700 to 1200 K, however, the initial probability of dissociative chemisorption maintains the essentially constant value of 0.16. These observations are explained within the context of a kinetic model which includes both C-H (C-D) and C-C bond cleavage. Below 450 K propane chemisorption on Ir(110) arises essentially solely from C-H (C-D) bond cleavage, an unactivated mechanism (with respect to a gas-phase energy zero) for this system, which accounts for the decrease in initial probabilities of chemisorption with increasing Ts. With increasing Ts, however, C-C bond cleavage, the activation energy of which is greater than the desorption energy of physically adsorbed propane, increasingly contributes to the measured probability of dissociative chemisorption. The activation energies, referenced to the bottom of the physically adsorbed molecular well, for C-H and C-C bond cleavage for C3H8 on Ir(110) are found to be Er,CH=5.3±0.3 kcal/mol and Er,CC=9.9±0.6 kcal/mol, respectively. The activation energies for C-D and C-C bond cleavage for C3D8 on Ir(110) are 6.3±0.3 kcal/mol and 10.5±0.6 kcal/mol, respectively. The desorption activation energy of propane from Ir(110) is approximately 9.5 kcal/mol. These activation energies are compared to activation energies determined recently for ethane and propane adsorption on Ir(111), Ru(001), and Pt(110)-(1×2), and ethane activation on Ir(110).

Fishnet model for failure probability tail of nacre-like imbricated lamellar materials

NASA Astrophysics Data System (ADS)

Luo, Wen; Bažant, Zdeněk P.

2017-12-01

Nacre, the iridescent material of the shells of pearl oysters and abalone, consists mostly of aragonite (a form of CaCO3), a brittle constituent of relatively low strength (≈10 MPa). Yet it has astonishing mean tensile strength (≈150 MPa) and fracture energy (≈350 to 1,240 J/m2). The reasons have recently become well understood: (i) the nanoscale thickness (≈300 nm) of nacre's building blocks, the aragonite lamellae (or platelets), and (ii) the imbricated, or staggered, arrangement of these lamellea, bound by biopolymer layers only ≈25 nm thick, occupying <5% of volume. These properties inspire manmade biomimetic materials. For engineering applications, however, the failure probability of ≤10-6 is generally required. To guarantee it, the type of probability density function (pdf) of strength, including its tail, must be determined. This objective, not pursued previously, is hardly achievable by experiments alone, since >10^8 tests of specimens would be needed. Here we outline a statistical model of strength that resembles a fishnet pulled diagonally, captures the tail of pdf of strength and, importantly, allows analytical safety assessments of nacreous materials. The analysis shows that, in terms of safety, the imbricated lamellar structure provides a major additional advantage—˜10% strength increase at tail failure probability 10^-6 and a 1 to 2 orders of magnitude tail probability decrease at fixed stress. Another advantage is that a high scatter of microstructure properties diminishes the strength difference between the mean and the probability tail, compared with the weakest link model. These advantages of nacre-like materials are here justified analytically and supported by millions of Monte Carlo simulations.

Application of the string method to the study of critical nuclei in capillary condensation.

PubMed

Qiu, Chunyin; Qian, Tiezheng; Ren, Weiqing

2008-10-21

We adopt a continuum description for liquid-vapor phase transition in the framework of mean-field theory and use the string method to numerically investigate the critical nuclei for capillary condensation in a slit pore. This numerical approach allows us to determine the critical nuclei corresponding to saddle points of the grand potential function in which the chemical potential is given in the beginning. The string method locates the minimal energy path (MEP), which is the most probable transition pathway connecting two metastable/stable states in configuration space. From the MEP, the saddle point is determined and the corresponding energy barrier also obtained (for grand potential). Moreover, the MEP shows how the new phase (liquid) grows out of the old phase (vapor) along the most probable transition pathway, from the birth of a critical nucleus to its consequent expansion. Our calculations run from partial wetting to complete wetting with a variable strength of attractive wall potential. In the latter case, the string method presents a unified way for computing the critical nuclei, from film formation at solid surface to bulk condensation via liquid bridge. The present application of the string method to the numerical study of capillary condensation shows the great power of this method in evaluating the critical nuclei in various liquid-vapor phase transitions.

Low-energy hydrogen uptake by small-cage C n and C n-1B fullerenes

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

Dominguez-Gutierrez, F. Javier; Krstic, Predrag S.; Irle, Stephan

We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents C n-1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energiesmore » close to 15 eV for both C n and C n-1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.« less

Studies of the Ge(100) Surface Using a Low Energy Positron Beam: The Effects of Surface Reconstructions on Positron Trapping and Annihilation Characteristics

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2008-03-01

Positron annihilation induced Auger electron spectroscopy (PAES) has been applied to study the Ge(100) surface. The PAES spectrum from the Ge(100) surface displays several strong Auger peaks corresponding to M4,5N1N2,3 , M2,3M4,5M4,5 , M2,3M4,5V, and M1M4,5M4,5 Auger transitions. The integrated peak intensities of Auger transitions are used to obtain experimental annihilation probabilities for the Ge 3d and 3p core level electrons. The experimental results are analyzed by performing calculations of positron surface states and annihilation characteristics of surface trapped positrons with relevant Ge core-level electrons for the reconstructed Ge(100)-p(2x1), Ge(100)-p(2x2), and Ge(100)-c(4x2) surfaces. Estimates of positron binding energy, work function, and annihilation characteristics reveal their sensitivity to surface reconstruction of the topmost layers of clean Ge(100). These results are compared to the ones obtained for the reconstructed Si(100)-(2x1) and Si(100)-p(2x2) surfaces. A comparison with PAES data reveals an agreement with theoretical core annihilation probabilities for the Auger transitions considered.

Low-energy hydrogen uptake by small-cage C n and C n-1B fullerenes

DOE PAGES

Dominguez-Gutierrez, F. Javier; Krstic, Predrag S.; Irle, Stephan; ...

2018-08-29

We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents C n-1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energiesmore » close to 15 eV for both C n and C n-1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.« less

Spin-dependent Seebeck effects in a graphene superlattice p-n junction with different shapes

NASA Astrophysics Data System (ADS)

Zhou, Benhu; Zhou, Benliang; Yao, Yagang; Zhou, Guanghui; Hu, Ming

2017-10-01

We theoretically calculate the spin-dependent transmission probability and spin Seebeck coefficient for a zigzag-edge graphene nanoribbon p-n junction with periodically attached stubs under a perpendicular magnetic field and a ferromagnetic insulator. By using the nonequilibrium Green’s function method combining with the tight-binding Hamiltonian, it is demonstrated that the spin-dependent transmission probability and spin Seebeck coefficient for two types of superlattices can be modulated by the potential drop, the magnetization strength, the number of periods of the superlattice, the strength of the perpendicular magnetic field, and the Anderson disorder strength. Interestingly, a metal to semiconductor transition occurs as the number of the superlattice for a crossed superlattice p-n junction increases, and its spin Seebeck coefficient is much larger than that for the T-shaped one around the zero Fermi energy. Furthermore, the spin Seebeck coefficient for crossed systems can be much pronounced and their maximum absolute value can reach 528 μV K-1 by choosing optimized parameters. Besides, the spin Seebeck coefficient for crossed p-n junction is strongly enhanced around the zero Fermi energy for a weak magnetic field. Our results provide theoretical references for modulating the thermoelectric properties of a graphene superlattice p-n junction by tuning its geometric structure and physical parameters.

What is beta-carotene doing in the photosystem II reaction centre?

PubMed Central

Telfer, Alison

2002-01-01

During photosynthesis carotenoids normally serve as antenna pigments, transferring singlet excitation energy to chlorophyll, and preventing singlet oxygen production from chlorophyll triplet states, by rapid spin exchange and decay of the carotenoid triplet to the ground state. The presence of two beta-carotene molecules in the photosystem II reaction centre (RC) now seems well established, but they do not quench the triplet state of the primary electron-donor chlorophylls, which are known as P(680). The beta-carotenes cannot be close enough to P(680) for triplet quenching because that would also allow extremely fast electron transfer from beta-carotene to P(+)(680), preventing the oxidation of water. Their transfer of excitation energy to chlorophyll, though not very efficient, indicates close proximity to the chlorophylls ligated by histidine 118 towards the periphery of the two main RC polypeptides. The primary function of the beta-carotenes is probably the quenching of singlet oxygen produced after charge recombination to the triplet state of P(680). Only when electron donation from water is disturbed does beta-carotene become oxidized. One beta-carotene can mediate cyclic electron transfer via cytochrome b559. The other is probably destroyed upon oxidation, which might trigger a breakdown of the polypeptide that binds the cofactors that carry out charge separation. PMID:12437882

On defense strategies for system of systems using aggregated correlations

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

Rao, Nageswara S.; Imam, Neena; Ma, Chris Y. T.

2017-04-01

We consider a System of Systems (SoS) wherein each system Si, i = 1; 2; ... ;N, is composed of discrete cyber and physical components which can be attacked and reinforced. We characterize the disruptions using aggregate failure correlation functions given by the conditional failure probability of SoS given the failure of an individual system. We formulate the problem of ensuring the survival of SoS as a game between an attacker and a provider, each with a utility function composed of asurvival probability term and a cost term, both expressed in terms of the number of components attacked and reinforced.more » The survival probabilities of systems satisfy simple product-form, first-order differential conditions, which simplify the Nash Equilibrium (NE) conditions. We derive the sensitivity functions that highlight the dependence of SoS survival probability at NE on cost terms, correlation functions, and individual system survival probabilities.We apply these results to a simplified model of distributed cloud computing infrastructure.« less

Detecting background changes in environments with dynamic foreground by separating probability distribution function mixtures using Pearson's method of moments

NASA Astrophysics Data System (ADS)

Jenkins, Colleen; Jordan, Jay; Carlson, Jeff

2007-02-01

This paper presents parameter estimation techniques useful for detecting background changes in a video sequence with extreme foreground activity. A specific application of interest is automated detection of the covert placement of threats (e.g., a briefcase bomb) inside crowded public facilities. We propose that a histogram of pixel intensity acquired from a fixed mounted camera over time for a series of images will be a mixture of two Gaussian functions: the foreground probability distribution function and background probability distribution function. We will use Pearson's Method of Moments to separate the two probability distribution functions. The background function can then be "remembered" and changes in the background can be detected. Subsequent comparisons of background estimates are used to detect changes. Changes are flagged to alert security forces to the presence and location of potential threats. Results are presented that indicate the significant potential for robust parameter estimation techniques as applied to video surveillance.

Coherent-fields, their responsive colloids, and life's origins.

NASA Astrophysics Data System (ADS)

Mitra-Delmotte, G.; Mitra, A. N.

2015-10-01

In living systems, evolvable sequence-encoded constraints control the incoming energy-matter flows, and are also sustained by their embedded flows/ processes. What's more, in such dynamic-organized liquid-state media, the flows can also produce novel materials/mechanisms. Thus, embedded processes of such media enable its spatiotemporal resilience via turnovers, as well as functional 'takeovers'. Further, the responsiveness of such constrained media to their environment enables adaptations, as they can mediate feedback between the changing environment & their embedded flows/processes. Now, the complexity of the constituent functional materials, make it very likely that they themselves emerged/got selected thanks to the creative properties of such dynamically constrained media. We have asked if such Maxwelldemon- like scenario could not be mimicked using other plausible ingredients to achieve similar ways of dissipative sustenance and coherent functioning. In particular, the potential of organizing coherent fields and their responsive anisotropic colloids to enhance the probability of life's emergence—akin to an adaptive transition—to a new way of evolving, seems promising. Note that pattern-sustenance in liquid state requires presence of the specific source that enabled it (c.f. spontaneously formed patterns). For example, external coherent heterogeneous fields (e.g. magnetic rocks) can act as sources both of 1) aperiodic information, and 2) useful energy, for inducing and sustaining (specific) structures of superparamagnetic mineral colloids (via their Brownianrotation) away-from-equilibrium, to access 3-way coupling between energy-information-matter in liquid-medium. Such dynamic functioning structures seem ideal for stable containment of bottom-up chemical systems; and similar scenario in the nanoscience engineering area can help in design/tests.

A Tomographic Method for the Reconstruction of Local Probability Density Functions

NASA Technical Reports Server (NTRS)

Sivathanu, Y. R.; Gore, J. P.

1993-01-01

A method of obtaining the probability density function (PDF) of local properties from path integrated measurements is described. The approach uses a discrete probability function (DPF) method to infer the PDF of the local extinction coefficient from measurements of the PDFs of the path integrated transmittance. The local PDFs obtained using the method are compared with those obtained from direct intrusive measurements in propylene/air and ethylene/air diffusion flames. The results of this comparison are good.

Nonstationary envelope process and first excursion probability.

NASA Technical Reports Server (NTRS)

Yang, J.-N.

1972-01-01

The definition of stationary random envelope proposed by Cramer and Leadbetter, is extended to the envelope of nonstationary random process possessing evolutionary power spectral densities. The density function, the joint density function, the moment function, and the crossing rate of a level of the nonstationary envelope process are derived. Based on the envelope statistics, approximate solutions to the first excursion probability of nonstationary random processes are obtained. In particular, applications of the first excursion probability to the earthquake engineering problems are demonstrated in detail.

Properties of the probability density function of the non-central chi-squared distribution

NASA Astrophysics Data System (ADS)

András, Szilárd; Baricz, Árpád

2008-10-01

In this paper we consider the probability density function (pdf) of a non-central [chi]2 distribution with arbitrary number of degrees of freedom. For this function we prove that can be represented as a finite sum and we deduce a partial derivative formula. Moreover, we show that the pdf is log-concave when the degrees of freedom is greater or equal than 2. At the end of this paper we present some Turán-type inequalities for this function and an elegant application of the monotone form of l'Hospital's rule in probability theory is given.

Nuclear energy release from fragmentation

NASA Astrophysics Data System (ADS)

Li, Cheng; Souza, S. R.; Tsang, M. B.; Zhang, Feng-Shou

2016-08-01

It is well known that binary fission occurs with positive energy gain. In this article we examine the energetics of splitting uranium and thorium isotopes into various numbers of fragments (from two to eight) with nearly equal size. We find that the energy released by splitting 230,232Th and 235,238U into three equal size fragments is largest. The statistical multifragmentation model (SMM) is applied to calculate the probability of different breakup channels for excited nuclei. By weighing the probability distributions of fragment multiplicity at different excitation energies, we find the peaks of energy release for 230,232Th and 235,238U are around 0.7-0.75 MeV/u at excitation energy between 1.2 and 2 MeV/u in the primary breakup process. Taking into account the secondary de-excitation processes of primary fragments with the GEMINI code, these energy peaks fall to about 0.45 MeV/u.

A k-omega multivariate beta PDF for supersonic turbulent combustion

NASA Technical Reports Server (NTRS)

Alexopoulos, G. A.; Baurle, R. A.; Hassan, H. A.

1993-01-01

In a recent attempt by the authors at predicting measurements in coaxial supersonic turbulent reacting mixing layers involving H2 and air, a number of discrepancies involving the concentrations and their variances were noted. The turbulence model employed was a one-equation model based on the turbulent kinetic energy. This required the specification of a length scale. In an attempt at detecting the cause of the discrepancy, a coupled k-omega joint probability density function (PDF) is employed in conjunction with a Navier-Stokes solver. The results show that improvements resulting from a k-omega model are quite modest.

Real-time first-principles simulations of thermionic emission from N-doped diamond surfaces

NASA Astrophysics Data System (ADS)

Shinozaki, Tomoki; Hagiwara, Satoshi; Morioka, Naoya; Kimura, Yuji; Watanabe, Kazuyuki

2018-06-01

We investigate thermionic emission from N-doped C(100) surfaces terminated with H or Li atoms using finite-temperature real-time density functional theory simulations. The current–temperature characteristics are found to follow the Richardson–Dushman (RD) equation, which was derived from a semiclassical theory. However, the Richardson constants are two orders of magnitude smaller than the ideal values from the RD theory. This considerable reduction is attributed primarily to the extremely low transmission probability of electrons from the surfaces toward the vacuum. The present method enables straightforward evaluation of the ideal efficiency of a thermionic energy converter.

Scale matters

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

Margolin, L. G.

The applicability of Navier–Stokes equations is limited to near-equilibrium flows in which the gradients of density, velocity and energy are small. Here I propose an extension of the Chapman–Enskog approximation in which the velocity probability distribution function (PDF) is averaged in the coordinate phase space as well as the velocity phase space. I derive a PDF that depends on the gradients and represents a first-order generalization of local thermodynamic equilibrium. I then integrate this PDF to derive a hydrodynamic model. Finally, I discuss the properties of that model and its relation to the discrete equations of computational fluid dynamics.

Scale matters

DOE PAGES

Margolin, L. G.

2018-03-19

The applicability of Navier–Stokes equations is limited to near-equilibrium flows in which the gradients of density, velocity and energy are small. Here I propose an extension of the Chapman–Enskog approximation in which the velocity probability distribution function (PDF) is averaged in the coordinate phase space as well as the velocity phase space. I derive a PDF that depends on the gradients and represents a first-order generalization of local thermodynamic equilibrium. I then integrate this PDF to derive a hydrodynamic model. Finally, I discuss the properties of that model and its relation to the discrete equations of computational fluid dynamics.

First Principles Based Reactive Atomistic Simulations to Understand the Effects of Molecular Hypervelocity Impact on Cassini's Ion and Neutral Mass Spectrometer

NASA Technical Reports Server (NTRS)

Jaramillo-Botero, A.; Cheng, M-J; Cvicek, V.; Beegle, Luther W.; Hodyss, R.; Goddard, W. A., III

2011-01-01

We report here on the predicted impact of species such as ice-water, CO2, CH4, and NH3, on oxidized titanium, as well as HC species on diamond surfaces. These simulations provide the dynamics of product distributions during and after a hypervelocity impact event, ionization fractions, and dissociation probabilities for the various species of interest as a function of impact velocity (energy). We are using these results to determine the relevance of the fragmentation process to Cassini INMS results, and to quantify its effects on the observed spectra.

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

PubMed Central

Olasz, Balázs; Szabó, István

2017-01-01

Bimolecular nucleophilic substitution (SN2) and proton transfer are fundamental processes in chemistry and F– + CH3I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F– + CH3I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the SN2 channel producing I– + CH3F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH2I–. The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement. PMID:28507692

Performance Analysis of Cluster Formation in Wireless Sensor Networks.

PubMed

Montiel, Edgar Romo; Rivero-Angeles, Mario E; Rubino, Gerardo; Molina-Lozano, Heron; Menchaca-Mendez, Rolando; Menchaca-Mendez, Ricardo

2017-12-13

Clustered-based wireless sensor networks have been extensively used in the literature in order to achieve considerable energy consumption reductions. However, two aspects of such systems have been largely overlooked. Namely, the transmission probability used during the cluster formation phase and the way in which cluster heads are selected. Both of these issues have an important impact on the performance of the system. For the former, it is common to consider that sensor nodes in a clustered-based Wireless Sensor Network (WSN) use a fixed transmission probability to send control data in order to build the clusters. However, due to the highly variable conditions experienced by these networks, a fixed transmission probability may lead to extra energy consumption. In view of this, three different transmission probability strategies are studied: optimal, fixed and adaptive. In this context, we also investigate cluster head selection schemes, specifically, we consider two intelligent schemes based on the fuzzy C-means and k-medoids algorithms and a random selection with no intelligence. We show that the use of intelligent schemes greatly improves the performance of the system, but their use entails higher complexity and selection delay. The main performance metrics considered in this work are energy consumption, successful transmission probability and cluster formation latency. As an additional feature of this work, we study the effect of errors in the wireless channel and the impact on the performance of the system under the different transmission probability schemes.

Performance Analysis of Cluster Formation in Wireless Sensor Networks

PubMed Central

Montiel, Edgar Romo; Rivero-Angeles, Mario E.; Rubino, Gerardo; Molina-Lozano, Heron; Menchaca-Mendez, Rolando; Menchaca-Mendez, Ricardo

2017-01-01

Clustered-based wireless sensor networks have been extensively used in the literature in order to achieve considerable energy consumption reductions. However, two aspects of such systems have been largely overlooked. Namely, the transmission probability used during the cluster formation phase and the way in which cluster heads are selected. Both of these issues have an important impact on the performance of the system. For the former, it is common to consider that sensor nodes in a clustered-based Wireless Sensor Network (WSN) use a fixed transmission probability to send control data in order to build the clusters. However, due to the highly variable conditions experienced by these networks, a fixed transmission probability may lead to extra energy consumption. In view of this, three different transmission probability strategies are studied: optimal, fixed and adaptive. In this context, we also investigate cluster head selection schemes, specifically, we consider two intelligent schemes based on the fuzzy C-means and k-medoids algorithms and a random selection with no intelligence. We show that the use of intelligent schemes greatly improves the performance of the system, but their use entails higher complexity and selection delay. The main performance metrics considered in this work are energy consumption, successful transmission probability and cluster formation latency. As an additional feature of this work, we study the effect of errors in the wireless channel and the impact on the performance of the system under the different transmission probability schemes. PMID:29236065

A wave function for stock market returns

NASA Astrophysics Data System (ADS)

Ataullah, Ali; Davidson, Ian; Tippett, Mark

2009-02-01

The instantaneous return on the Financial Times-Stock Exchange (FTSE) All Share Index is viewed as a frictionless particle moving in a one-dimensional square well but where there is a non-trivial probability of the particle tunneling into the well’s retaining walls. Our analysis demonstrates how the complementarity principle from quantum mechanics applies to stock market prices and of how the wave function presented by it leads to a probability density which exhibits strong compatibility with returns earned on the FTSE All Share Index. In particular, our analysis shows that the probability density for stock market returns is highly leptokurtic with slight (though not significant) negative skewness. Moreover, the moments of the probability density determined under the complementarity principle employed here are all convergent - in contrast to many of the probability density functions on which the received theory of finance is based.

Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows.

PubMed

Lombardi, A; Faginas-Lago, N; Pacifici, L; Grossi, G

2015-07-21

Carbon dioxide molecules can store and release tens of kcal/mol upon collisions, and such an energy transfer strongly influences the energy disposal and the chemical processes in gases under the extreme conditions typical of plasmas and hypersonic flows. Moreover, the energy transfer involving CO2 characterizes the global dynamics of the Earth-atmosphere system and the energy balance of other planetary atmospheres. Contemporary developments in kinetic modeling of gaseous mixtures are connected to progress in the description of the energy transfer, and, in particular, the attempts to include non-equilibrium effects require to consider state-specific energy exchanges. A systematic study of the state-to-state vibrational energy transfer in CO2 + CO2 collisions is the focus of the present work, aided by a theoretical and computational tool based on quasiclassical trajectory simulations and an accurate full-dimension model of the intermolecular interactions. In this model, the accuracy of the description of the intermolecular forces (that determine the probability of energy transfer in molecular collisions) is enhanced by explicit account of the specific effects of the distortion of the CO2 structure due to vibrations. Results show that these effects are important for the energy transfer probabilities. Moreover, the role of rotational and vibrational degrees of freedom is found to be dominant in the energy exchange, while the average contribution of translations, under the temperature and energy conditions considered, is negligible. Remarkable is the fact that the intramolecular energy transfer only involves stretching and bending, unless one of the colliding molecules has an initial symmetric stretching quantum number greater than a threshold value estimated to be equal to 7.

Building a database for statistical characterization of ELMs on DIII-D

NASA Astrophysics Data System (ADS)

Fritch, B. J.; Marinoni, A.; Bortolon, A.

2017-10-01

Edge localized modes (ELMs) are bursty instabilities which occur in the edge region of H-mode plasmas and have the potential to damage in-vessel components of future fusion machines by exposing the divertor region to large energy and particle fluxes during each ELM event. While most ELM studies focus on average quantities (e.g. energy loss per ELM), this work investigates the statistical distributions of ELM characteristics, as a function of plasma parameters. A semi-automatic algorithm is being used to create a database documenting trigger times of the tens of thousands of ELMs for DIII-D discharges in scenarios relevant to ITER, thus allowing statistically significant analysis. Probability distributions of inter-ELM periods and energy losses will be determined and related to relevant plasma parameters such as density, stored energy, and current in order to constrain models and improve estimates of the expected inter-ELM periods and sizes, both of which must be controlled in future reactors. Work supported in part by US DoE under the Science Undergraduate Laboratory Internships (SULI) program, DE-FC02-04ER54698 and DE-FG02- 94ER54235.

Resonant coherent excitation of 390 MeV/u Ar ions planar channeled in Si crystals

NASA Astrophysics Data System (ADS)

Komaki, K.; Azuma, T.; Ito, T.; Takabayashi, Y.; Yamazaki, Y.; Sano, M.; Torikoshi, M.; Kitagawa, A.; Takada, E.; Murakami, T.

1998-12-01

Resonant coherent excitation of the 1s electron to n=2 states in a hydrogen-like ion was studied through measurements of the survived fraction of 390 MeV/u Ar17+ planar channeled in a Si crystal. Adopting a totally depleted Si surface barrier detector as a target crystal, the charge state of the individual emerged ion was measured in coincidence with the energy deposition in the target. By changing the incident direction along the (2 overline2 0), (0 0 4), and (1 overline1 1) planes, a series of clear resonances were observed as the decrease in the survived charge fraction due to higher electron loss probability for the excited state. Each resonance profile reflects energy splitting of the n=2 manifold originated from l-s interaction and Stark effect due to the crystal field. From the correlation between the energy loss and survived charge fraction, transition energy as a function of the ion trajectory amplitude is deduced which is in good agreement with calculated results.

Scale-invariant structure of energy fluctuations in real earthquakes

NASA Astrophysics Data System (ADS)

Wang, Ping; Chang, Zhe; Wang, Huanyu; Lu, Hong

2017-11-01

Earthquakes are obviously complex phenomena associated with complicated spatiotemporal correlations, and they are generally characterized by two power laws: the Gutenberg-Richter (GR) and the Omori-Utsu laws. However, an important challenge has been to explain two apparently contrasting features: the GR and Omori-Utsu laws are scale-invariant and unaffected by energy or time scales, whereas earthquakes occasionally exhibit a characteristic energy or time scale, such as with asperity events. In this paper, three high-quality datasets on earthquakes were used to calculate the earthquake energy fluctuations at various spatiotemporal scales, and the results reveal the correlations between seismic events regardless of their critical or characteristic features. The probability density functions (PDFs) of the fluctuations exhibit evidence of another scaling that behaves as a q-Gaussian rather than random process. The scaling behaviors are observed for scales spanning three orders of magnitude. Considering the spatial heterogeneities in a real earthquake fault, we propose an inhomogeneous Olami-Feder-Christensen (OFC) model to describe the statistical properties of real earthquakes. The numerical simulations show that the inhomogeneous OFC model shares the same statistical properties with real earthquakes.

c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulations.

PubMed

Chiriki, Siva; Jindal, Shweta; Bulusu, Satya S

2017-10-21

For understanding the structure, dynamics, and thermal stability of (AgAu) 55 nanoalloys, knowledge of the composition-temperature (c-T) phase diagram is essential due to the explicit dependence of properties on composition and temperature. Experimentally, generating the phase diagrams is very challenging, and therefore theoretical insight is necessary. We use an artificial neural network potential for (AgAu) 55 nanoalloys. Predicted global minimum structures for pure gold and gold rich compositions are lower in energy compared to previous reports by density functional theory. The present work based on c-T phase diagram, surface area, surface charge, probability of isomers, and Landau free energies supports the enhancement of catalytic property of Ag-Au nanoalloys by incorporation of Ag up to 24% by composition in Au nanoparticles as found experimentally. The phase diagram shows that there is a coexistence temperature range of 70 K for Ag 28 Au 27 compared to all other compositions. We propose the power spectrum coefficients derived from spherical harmonics as an order parameter to calculate Landau free energies.

A New Tool for Forecasting Solar Drivers of Severe Space Weather

NASA Technical Reports Server (NTRS)

Adams, J. H.; Falconer, D.; Barghouty, A. F.; Khazanov, I.; Moore, R.

2010-01-01

This poster describes a tool that is designed to forecast solar drivers for severe space weather. Since most severe space weather is driven by Solar flares and Coronal Mass Ejections (CMEs) - the strongest of these originate in active regions and are driven by the release of coronal free magnetic energy and There is a positive correlation between an active region's free magnetic energy and the likelihood of flare and CME production therefore we can use this positive correlation as the basis of our empirical space weather forecasting tool. The new tool takes a full disk Michelson Doppler Imager (MDI) magnetogram, identifies strong magnetic field areas, identifies these with NOAA active regions, and measures a free-magnetic-energy proxy. It uses an empirically derived forecasting function to convert the free-magnetic-energy proxy to an expected event rate. It adds up the expected event rates from all active regions on the disk to forecast the expected rate and probability of each class of events -- X-class flares, X&M class flares, CMEs, fast CMEs, and solar particle events (SPEs).

The electronic structure of the high-TC cuprates within the hidden rotating order

NASA Astrophysics Data System (ADS)

Azzouz, M.; Ramakko, B. W.; Presenza-Pitman, G.

2010-09-01

The doping dependence of the Fermi surface and energy distribution curves of the high-TC cuprate materials La2 - xSrxCuO4 and Bi2Sr2CaCu2O8 + δ are analyzed within the rotating antiferromagnetism theory. Using three different quantities; the k-dependent occupation probability, the spectral function, and the chemical potential (energy spectra), the Fermi surface is calculated and compared to experimental data for La2 - xSrxCuO4. The Fermi surface we calculate evolves from hole-like pockets in the underdoped regime to large electron-like contours in the overdoped regime. This is in agreement with recent findings by Sebastian et al for the α-pocket of Y Ba2Cu3O6 + x (2010 Phys. Rev. B 81 214524). In addition, the full width at half maximum of the energy distribution curves is found to behave linearly with their peak position in agreement with experiment for Bi2Sr2CaCu2O8 + δ. The effect of scattering on both the Fermi surface and energy distribution curves is examined.

Delay, Probability, and Social Discounting in a Public Goods Game

ERIC Educational Resources Information Center

Jones, Bryan A.; Rachlin, Howard

2009-01-01

A human social discount function measures the value to a person of a reward to another person at a given social distance. Just as delay discounting is a hyperbolic function of delay, and probability discounting is a hyperbolic function of odds-against, social discounting is a hyperbolic function of social distance. Experiment 1 obtained individual…

Electron number probability distributions for correlated wave functions.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2007-03-07

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities.

Deuteron Coulomb Excitation in Peripheral Collisions with a Heavy Ion

NASA Astrophysics Data System (ADS)

Du, Weijie; Yin, Peng; Li, Yang; Chen, Guangyao; Zuo, Wei; Zhao, Xingbo; Vary, James P.

2017-09-01

We develop an ab initio time-dependent Basis Function (tBF) method to solve non-perturbative and time-dependent problems in non-relativistic quantum mechanics. As a test problem, we apply this method to the Coulomb excitation of a deuteron by an impinging heavy ion. We employ wave functions for the bound and excited states of the deuterium system based on a realistic nucleon-nucleon interaction and study the evolution of the transition probability, the r.m.s. radius and the r.m.s. momentum of the system during the scattering process. The dependencies of these quantities on the external field strength and the bombarding energy are also analyzed and compared to corresponding results obtained from first-order perturbation theory. The time evolution of both the charge and the momentum distributions is shown. This work was supported in part by the U. S. Department of Energy (DOE) under Grants No. DESC0008485 (SciDAC/NUCLEI) and DE-FG02-87ER40371. W. Zuo and P. Yin are supported by the National Natural Science Foundation of China (11435014).

Breaking of Ensemble Equivalence in Networks

NASA Astrophysics Data System (ADS)

Squartini, Tiziano; de Mol, Joey; den Hollander, Frank; Garlaschelli, Diego

2015-12-01

It is generally believed that, in the thermodynamic limit, the microcanonical description as a function of energy coincides with the canonical description as a function of temperature. However, various examples of systems for which the microcanonical and canonical ensembles are not equivalent have been identified. A complete theory of this intriguing phenomenon is still missing. Here we show that ensemble nonequivalence can manifest itself also in random graphs with topological constraints. We find that, while graphs with a given number of links are ensemble equivalent, graphs with a given degree sequence are not. This result holds irrespective of whether the energy is nonadditive (as in unipartite graphs) or additive (as in bipartite graphs). In contrast with previous expectations, our results show that (1) physically, nonequivalence can be induced by an extensive number of local constraints, and not necessarily by long-range interactions or nonadditivity, (2) mathematically, nonequivalence is determined by a different large-deviation behavior of microcanonical and canonical probabilities for a single microstate, and not necessarily for almost all microstates. The latter criterion, which is entirely local, is not restricted to networks and holds in general.

A mechanism producing power law etc. distributions

NASA Astrophysics Data System (ADS)

Li, Heling; Shen, Hongjun; Yang, Bin

2017-07-01

Power law distribution is playing an increasingly important role in the complex system study. Based on the insolvability of complex systems, the idea of incomplete statistics is utilized and expanded, three different exponential factors are introduced in equations about the normalization condition, statistical average and Shannon entropy, with probability distribution function deduced about exponential function, power function and the product form between power function and exponential function derived from Shannon entropy and maximal entropy principle. So it is shown that maximum entropy principle can totally replace equal probability hypothesis. Owing to the fact that power and probability distribution in the product form between power function and exponential function, which cannot be derived via equal probability hypothesis, can be derived by the aid of maximal entropy principle, it also can be concluded that maximal entropy principle is a basic principle which embodies concepts more extensively and reveals basic principles on motion laws of objects more fundamentally. At the same time, this principle also reveals the intrinsic link between Nature and different objects in human society and principles complied by all.

DINKEY LAKES ROADLESS AREA, CALIFORNIA.

USGS Publications Warehouse

Dodge, F.C.W.; Federspiel, F.E.

1984-01-01

The Dinkey Lakes Roadless Area occupies an area of about 184 sq mi on the western slope of the Sierra Nevada, California. The results of a mineral survey show that parts of the area have substantiated resource potential for tungsten and marble and probable resource potential for quartz crystal gemstones. A probable resource potential for geothermal energy exists in one small area. No potential for other metallic mineral or energy resources was identified in this study.

Fast Reliability Assessing Method for Distribution Network with Distributed Renewable Energy Generation

NASA Astrophysics Data System (ADS)

Chen, Fan; Huang, Shaoxiong; Ding, Jinjin; Ding, Jinjin; Gao, Bo; Xie, Yuguang; Wang, Xiaoming

2018-01-01

This paper proposes a fast reliability assessing method for distribution grid with distributed renewable energy generation. First, the Weibull distribution and the Beta distribution are used to describe the probability distribution characteristics of wind speed and solar irradiance respectively, and the models of wind farm, solar park and local load are built for reliability assessment. Then based on power system production cost simulation probability discretization and linearization power flow, a optimal power flow objected with minimum cost of conventional power generation is to be resolved. Thus a reliability assessment for distribution grid is implemented fast and accurately. The Loss Of Load Probability (LOLP) and Expected Energy Not Supplied (EENS) are selected as the reliability index, a simulation for IEEE RBTS BUS6 system in MATLAB indicates that the fast reliability assessing method calculates the reliability index much faster with the accuracy ensured when compared with Monte Carlo method.

A -100 kV Power Supply for Ion Acceleration in Space-based Mass Spectrometers

NASA Astrophysics Data System (ADS)

Gilbert, J. A.; Zurbuchen, T.; Battel, S.

2017-12-01

High voltage power supplies are used in many space-based time-of-flight (TOF) mass spectrometer designs to accelerate incoming ions and increase the probability of their measurement and proper identification. Ions are accelerated in proportion to their charge state, so singly charged ions such as pickup ions are accelerated less than their multiple-charge state solar wind counterparts. This lack of acceleration results in pickup ion measurements with lower resolution and without determinations of absolute energy. Acceleration reduces the effects of angular scattering and energy straggling when ions pass through thin membranes such as carbon foils, and it brings ion energies above the detection threshold of traditional solid state detectors. We have developed a power supply capable of operating at -100 kV for ion acceleration while also delivering up to 10 W of power for the operation of a floating TOF system. We also show results of benchtop calibration and ion beam tests to demonstrate the functionality and success of this approach.

Universal patterns of inequality

NASA Astrophysics Data System (ADS)

Banerjee, Anand; Yakovenko, Victor M.

2010-07-01

Probability distributions of money, income and energy consumption per capita are studied for ensembles of economic agents. The principle of entropy maximization for partitioning of a limited resource gives exponential distributions for the investigated variables. A non-equilibrium difference of money temperatures between different systems generates net fluxes of money and population. To describe income distribution, a stochastic process with additive and multiplicative components is introduced. The resultant distribution interpolates between exponential at the low end and power law at the high end, in agreement with the empirical data for the USA. We show that the increase in income inequality in the USA originates primarily from the increase in the income fraction going to the upper tail, which now exceeds 20% of the total income. Analyzing the data from the World Resources Institute, we find that the distribution of energy consumption per capita around the world can be approximately described by the exponential function. Comparing the data for 1990, 2000 and 2005, we discuss the effect of globalization on the inequality of energy consumption.

A stochastic method for stand-alone photovoltaic system sizing

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

Cabral, Claudia Valeria Tavora; Filho, Delly Oliveira; Martins, Jose Helvecio

Photovoltaic systems utilize solar energy to generate electrical energy to meet load demands. Optimal sizing of these systems includes the characterization of solar radiation. Solar radiation at the Earth's surface has random characteristics and has been the focus of various academic studies. The objective of this study was to stochastically analyze parameters involved in the sizing of photovoltaic generators and develop a methodology for sizing of stand-alone photovoltaic systems. Energy storage for isolated systems and solar radiation were analyzed stochastically due to their random behavior. For the development of the methodology proposed stochastic analysis were studied including the Markov chainmore » and beta probability density function. The obtained results were compared with those for sizing of stand-alone using from the Sandia method (deterministic), in which the stochastic model presented more reliable values. Both models present advantages and disadvantages; however, the stochastic one is more complex and provides more reliable and realistic results. (author)« less

Polymorphism in Elemental Silicon: Probabilistic Interpretation of the Realizability of Metastable Structures

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

Stevanovic, Vladan; Jones, Eric

With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those that have been experimentally realized as metastable at ambient conditions. We put forward an explanation for this disparity wherein the likelihood of formation of a given polymorph under near-equilibrium conditions can be estimated on the basis of mean-field isothermal-isobaric (N,p,T) ensemble statistics. The probability that a polymorph will be experimentally realized is shown to depend upon both the hypervolume of that structure's potential energy basin of attraction and a Boltzmannmore » factor weight containing the polymorph's potential enthalpy per particle. Both attributes are calculated using density functional theory relaxations of randomly generated initial structures. We find that the metastable polymorphism displayed by silicon can be accounted for using this framework to the exclusion of a very large number of other low-energy structures.« less

Current density characteristics in the studies of electromagnetically induced transparency in a GaAs/GaAlAs quantum well

NASA Astrophysics Data System (ADS)

Jayarubi, J.; Peter, A. John

2017-05-01

Confinement potential profiles due to conduction and valence bands are obtained in a Ga0.7Al0.3As/ GaAs/ Ga0.7Al0.3As using variation formulism. The free electron distribution is carried out. The confined energy eigenvalue and its corresponding wavefunctions of charge carriers are found using self-consistent method. The confined energies with the geometrical confinement are computed. The potentials due to charges are done by Poisson equation. The effects of dielectric mismatch between the GaAs and GaAlAs semiconductors are introduced in the effective potential expressions. Transfer matrix method is employed to obtain the respective energies. The transmission probability is obtained for a constant well size. The high current density characteristics as a function of applied voltage is investigated. This investigation on the electromagnetically induced transparency in the photonic material will exploit in fabricating novel nonlinear optical devices in future.

Extremal optimization for Sherrington-Kirkpatrick spin glasses

NASA Astrophysics Data System (ADS)

Boettcher, S.

2005-08-01

Extremal Optimization (EO), a new local search heuristic, is used to approximate ground states of the mean-field spin glass model introduced by Sherrington and Kirkpatrick. The implementation extends the applicability of EO to systems with highly connected variables. Approximate ground states of sufficient accuracy and with statistical significance are obtained for systems with more than N=1000 variables using ±J bonds. The data reproduces the well-known Parisi solution for the average ground state energy of the model to about 0.01%, providing a high degree of confidence in the heuristic. The results support to less than 1% accuracy rational values of ω=2/3 for the finite-size correction exponent, and of ρ=3/4 for the fluctuation exponent of the ground state energies, neither one of which has been obtained analytically yet. The probability density function for ground state energies is highly skewed and identical within numerical error to the one found for Gaussian bonds. But comparison with infinite-range models of finite connectivity shows that the skewness is connectivity-dependent.

Use of the Lorentz-operator in relativistic quantum mechanics to guarentee a single-energy root

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

Ritchie, A B

1998-08-01

The Lorentz-operator form of relativistic quantum mechanics, with relativistic wave equation i{h_bar}{partial_derivative}{psi}/{partial_derivative}t=(mc{sup 2}{gamma}+e{Phi}){psi}, is implemented to guarantee a single-energy root. The Lorentz factor as modified by Pauli's ansatz is given by {gamma}={radical}1+[{rvec {sigma}}{center_dot}(i{h_bar}{rvec {del}}+(e/c){rvec A})]{sup 2}/m{sup 2}c{sup 2}, such that the theory is appropriate for electrons. Magnetic fine structure in the Lorentz relativistic wave equation emerges on the use of an appropriate operator form of the Lienard-Wiechert four- potential ({Phi},{rvec A}) from electromagnetic theory. Although computationally more intensive the advantage of the theory is the elimination of the negative-root of the energy and an interpretation of the wave function basedmore » on a one-particle, positive definite probability density like that of nonrelativistic quantum mechanics.« less

Quantum Transport and Non-Hermiticity on Flat-Band Lattices

NASA Astrophysics Data System (ADS)

Park, Hee Chul; Ryu, Jung-Wan; Myoung, Nojoon

2018-04-01

We investigate quantum transport in a flat-band lattice induced in a twisted cross-stitch lattice with Hermitian or non-Hermitian potentials, with a combination of parity and time-reversal symmetry invariant. In the given system, the transmission probability demonstrates a resonant behavior on the real part of the energy bands. Both of the potentials break the parity symmetry, which lifts the degeneracy of the flat and dispersive bands. In addition, non-Hermiticity conserving PT-symmetry induces a transition between the unbroken and broken PT-symmetric phases through exceptional points in momentum space. Characteristics of non-Hermitian and Hermitian bandgaps are distinguishable: The non-Hermitian bandgap is induced by separation toward complex energy, while the Hermitian bandgap is caused by the expelling of available states into real energy. Deviation of the two bandgaps follows as a function of the quartic power of the induced potential. It is notable that non-Hermiticity plays an important role in the mechanism of generating a bandgap distinguishable from a Hermitian bandgap.

Distributed Optimal Dispatch of Distributed Energy Resources Over Lossy Communication Networks

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

Wu, Junfeng; Yang, Tao; Wu, Di

In this paper, we consider the economic dispatch problem (EDP), where a cost function that is assumed to be strictly convex is assigned to each of distributed energy resources (DERs), over packet dropping networks. The goal of a standard EDP is to minimize the total generation cost while meeting total demand and satisfying individual generator output limit. We propose a distributed algorithm for solving the EDP over networks. The proposed algorithm is resilient against packet drops over communication links. Under the assumption that the underlying communication network is strongly connected with a positive probability and the packet drops are independentmore » and identically distributed (i.i.d.), we show that the proposed algorithm is able to solve the EDP. Numerical simulation results are used to validate and illustrate the main results of the paper.« less

Generalized Uncertainty Principle and Parikh-Wilczek Tunneling

NASA Astrophysics Data System (ADS)

Mehdipour, S. Hamid

We investigate the modifications of the Hawking radiation by the Generalized Uncertainty Principle (GUP) and the tunneling process. By using the GUP-corrected de Broglie wavelength, the squeezing of the fundamental momentum cell, and consequently a GUP-corrected energy, we find the nonthermal effects which lead to a nonzero statistical correlation function between probabilities of tunneling of two massive particles with different energies. Then the recovery of part of the information from the black hole radiation is feasible. From the other point of view, the inclusion of the effects of quantum gravity as the GUP expression can halt the evaporation process, so that a stable black hole remnant is left behind, including the other part of the black hole information content. Therefore, these features of the Planck-scale corrections may solve the information problem in black hole evaporation.

Conductance of three-terminal molecular bridge based on tight-binding theory

NASA Astrophysics Data System (ADS)

Wang, Li-Guang; Li, Yong; Yu, Ding-Wen; Katsunori, Tagami; Masaru, Tsukada

2005-05-01

The quantum transmission characteristic of three-benzene ring nano-molecular bridge is investigated theoretically by using Green's function approach based on tight-binding theory with only a π orbital per carbon atom at the site. The transmission probabilities that electrons transport through the molecular bridge from one terminal to the other two terminals are obtained. The electronic current distributions inside the molecular bridge are calculated and shown in graphical analogy by the current density method based on Fisher-Lee formula at the energy points E = ±0.42, ±1.06 and ±1.5, respectively, where the transmission spectra appear peaks. We find that the transmission spectra are related to the incident electronic energy and the molecular levels strongly and the current distributions agree well with Kirchhoff quantum current momentum conservation law.

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

NASA Astrophysics Data System (ADS)

Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

2016-01-01

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

Applications of slow positrons to cancer research: Search for selectivity of positron annihilation to skin cancer

NASA Astrophysics Data System (ADS)

Jean, Y. C.; Li, Ying; Liu, Gaung; Chen, Hongmin; Zhang, Junjie; Gadzia, Joseph E.

2006-02-01

Slow positrons and positron annihilation spectroscopy (PAS) have been applied to medical research in searching for positron annihilation selectivity to cancer cells. We report the results of positron lifetime and Doppler broadening energy spectroscopies in human skin samples with and without cancer as a function of positron incident energy (up to 8 μm depth) and found that the positronium annihilates at a significantly lower rate and forms at a lower probability in the samples having either basal cell carcinoma (BCC) or squamous cell carcinoma (SCC) than in the normal skin. The significant selectivity of positron annihilation to skin cancer may open a new research area of developing positron annihilation spectroscopy as a novel medical tool to detect cancer formation externally and non-invasively at the early stages.