Space images processing methodology for assessment of atmosphere pollution impact on forest-swamp territories

NASA Astrophysics Data System (ADS)

Polichtchouk, Yuri; Tokareva, Olga; Bulgakova, Irina V.

2003-03-01

Methodical problems of space images processing for assessment of atmosphere pollution impact on forest ecosystems using geoinformation systems are developed. An approach to quantitative assessment of atmosphere pollution impact on forest ecosystems is based on calculating relative squares of forest landscapes which are inside atmosphere pollution zones. Landscape structure of forested territories in the southern part of Western Siberia are determined on the basis of procession of middle resolution space images from spaceborn Resource-O. Particularities of atmosphere pollution zones modeling caused by gas burning in torches on territories of oil fields are considered. Pollution zones were revealed by modeling of contaminants dispersal in atmosphere with standard models. Polluted landscapes squares are calculated depending on atmosphere pollution level.

Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

PubMed Central

Cerutti, David S.; Duke, Robert E.; Darden, Thomas A.; Lybrand, Terry P.

2009-01-01

We draw on an old technique for improving the accuracy of mesh-based field calculations to extend the popular Smooth Particle Mesh Ewald (SPME) algorithm as the Staggered Mesh Ewald (StME) algorithm. StME improves the accuracy of computed forces by up to 1.2 orders of magnitude and also reduces the drift in system momentum inherent in the SPME method by averaging the results of two separate reciprocal space calculations. StME can use charge mesh spacings roughly 1.5× larger than SPME to obtain comparable levels of accuracy; the one mesh in an SPME calculation can therefore be replaced with two separate meshes, each less than one third of the original size. Coarsening the charge mesh can be balanced with reductions in the direct space cutoff to optimize performance: the efficiency of StME rivals or exceeds that of SPME calculations with similarly optimized parameters. StME may also offer advantages for parallel molecular dynamics simulations because it permits the use of coarser meshes without requiring higher orders of charge interpolation and also because the two reciprocal space calculations can be run independently if that is most suitable for the machine architecture. We are planning other improvements to the standard SPME algorithm, and anticipate that StME will work synergistically will all of them to dramatically improve the efficiency and parallel scaling of molecular simulations. PMID:20174456

Radiation transport modeling and assessment to better predict radiation exposure, dose, and toxicological effects to human organs on long duration space flights.

PubMed

Denkins, P; Badhwar, G; Obot, V; Wilson, B; Jejelewo, O

2001-01-01

NASA is very interested in improving its ability to monitor and forecast the radiation levels that pose a health risk to space-walking astronauts as they construct the International Space Station and astronauts that will participate in long-term and deep-space missions. Human exploratory missions to the moon and Mars within the next quarter century, will expose crews to transient radiation from solar particle events which include high-energy galactic cosmic rays and high-energy protons. Because the radiation levels in space are high and solar activity is presently unpredictable, adequate shielding is needed to minimize the deleterious health effects of exposure to radiation. Today, numerous models have been developed and used to predict radiation exposure. Such a model is the Space Environment Information Systems (SPENVIS) modeling program, developed by the Belgian Institute for Space Aeronautics. SPENVIS, which has been assessed to be an excellent tool in characterizing the radiation environment for microelectronics and investigating orbital debris, is being evaluated for its usefulness with determining the dose and dose-equivalent for human exposure. Thus far. the calculations for dose-depth relations under varying shielding conditions have been in agreement with calculations done using HZETRN and PDOSE, which are well-known and widely used models for characterizing the environments for human exploratory missions. There is disagreement when assessing the impact of secondary radiation particles since SPENVIS does a crude estimation of the secondary radiation particles when calculating LET versus Flux. SPENVIS was used to model dose-depth relations for the blood-forming organs. Radiation sickness and cancer are life-threatening consequences resulting from radiation exposure. In space. exposure to radiation generally includes all of the critical organs. Biological and toxicological impacts have been included for discussion along with alternative risk mitigation methods--shielding and anti-carcinogens. c 2001. Elsevier Science Ltd. All rights reserved.

Radiation transport modeling and assessment to better predict radiation exposure, dose, and toxicological effects to human organs on long duration space flights

NASA Technical Reports Server (NTRS)

Denkins, P.; Badhwar, G.; Obot, V.; Wilson, B.; Jejelewo, O.

2001-01-01

NASA is very interested in improving its ability to monitor and forecast the radiation levels that pose a health risk to space-walking astronauts as they construct the International Space Station and astronauts that will participate in long-term and deep-space missions. Human exploratory missions to the moon and Mars within the next quarter century, will expose crews to transient radiation from solar particle events which include high-energy galactic cosmic rays and high-energy protons. Because the radiation levels in space are high and solar activity is presently unpredictable, adequate shielding is needed to minimize the deleterious health effects of exposure to radiation. Today, numerous models have been developed and used to predict radiation exposure. Such a model is the Space Environment Information Systems (SPENVIS) modeling program, developed by the Belgian Institute for Space Aeronautics. SPENVIS, which has been assessed to be an excellent tool in characterizing the radiation environment for microelectronics and investigating orbital debris, is being evaluated for its usefulness with determining the dose and dose-equivalent for human exposure. Thus far. the calculations for dose-depth relations under varying shielding conditions have been in agreement with calculations done using HZETRN and PDOSE, which are well-known and widely used models for characterizing the environments for human exploratory missions. There is disagreement when assessing the impact of secondary radiation particles since SPENVIS does a crude estimation of the secondary radiation particles when calculating LET versus Flux. SPENVIS was used to model dose-depth relations for the blood-forming organs. Radiation sickness and cancer are life-threatening consequences resulting from radiation exposure. In space. exposure to radiation generally includes all of the critical organs. Biological and toxicological impacts have been included for discussion along with alternative risk mitigation methods--shielding and anti-carcinogens. c 2001. Elsevier Science Ltd. All rights reserved.

Radiation transport modeling and assessment to better predict radiation exposure, dose, and toxicological effects to human organs on long duration space flights

NASA Astrophysics Data System (ADS)

Denkins, Pamela; Badhwar, Gautam; Obot, Victor; Wilson, Bobby; Jejelewo, Olufisayo

2001-08-01

NASA is very interested in improving its ability to monitor and forecast the radiation levels that pose a health risk to space-walking astronauts as they construct the International Space Station and astronauts that will participate in long-term and deep-space missions. Human exploratory missions to the moon and Mars within the next quarter century, will expose crews to transient radiation from solar particle events which include high-energy galactic cosmic rays and high-energy protons. Because the radiation levels in space are high and solar activity is presently unpredictable, adequate shielding is needed to minimize the deleterious health effects of exposure to radiation. Today, numerous models have been developed and used to predict radiation exposure. Such a model is the Space Environment Information Systems (SPENVIS) modeling program, developed by the Belgian Institute for Space Aeronautics. SPENVIS, which has been assessed to be an excellent tool in characterizing the radiation environment for microelectronics and investigating orbital debris, is being evaluated for its usefulness with determining the dose and dose-equivalent for human exposure. Thus far, the calculations for dose-depth relations under varying shielding conditions have been in agreement with calculations done using HZETRN and PDOSE, which are well-known and widely used models for characterizing the environments for human exploratory missions. There is disagreement when assessing the impact of secondary radiation particles since SPENVIS does a crude estimation of the secondary radiation particles when calculating LET versus Flux. SPENVIS was used to model dose-depth relations for the blood-forming organs. Radiation sickness and cancer are life-threatening consequences resulting from radiation exposure. In space, exposure to radiation generally includes all of the critical organs. Biological and toxicological impacts have been included for discussion along with alternative risk mitigation methods — shielding and anti-carcinogens.

The use of a digital computer for calculation of acoustic fields of complex vibrating structures by the reciprocity principle

NASA Technical Reports Server (NTRS)

Rimskiy-Korsakov, A. V.; Belousov, Y. I.

1973-01-01

A program was compiled for calculating acoustical pressure levels, which might be created by vibrations of complex structures (an assembly of shells and rods), under the influence of a given force, for cases when these fields cannot be measured directly. The acoustical field is determined according to transition frequency and pulse characteristics of the structure in the projection mode. Projection characteristics are equal to the reception characteristics, for vibrating systems in which the reciprocity principle holds true. Characteristics in the receiving mode are calculated on the basis of experimental data on a point pulse space velocity source (input signal) and vibration response of the structure (output signal). The space velocity of a pulse source, set at a point in space r, where it is necessary to calculate the sound field of the structure p(r,t), is determined by measurements of acoustic pressure, created by a point source at a distance R. The vibration response is measured at the point where the forces F and f exciting the system should act.

Reactive scattering with row-orthonormal hyperspherical coordinates. 4. Four-dimensional-space Wigner rotation function for pentaatomic systems.

PubMed

Kuppermann, Aron

2011-05-14

The row-orthonormal hyperspherical coordinate (ROHC) approach to calculating state-to-state reaction cross sections and bound state levels of N-atom systems requires the use of angular momentum tensors and Wigner rotation functions in a space of dimension N - 1. The properties of those tensors and functions are discussed for arbitrary N and determined for N = 5 in terms of the 6 Euler angles involved in 4-dimensional space.

CARI NAIRAS: Calculating Flight Doses from NAIRAS Data using CARI

DTIC Science & Technology

2014-12-01

Oklahoma City, Oklahoma 73125 Christopher Mertens Langley Research Center National Aeronautics and Space Administration Hampton, VA 23681 December...OK 73125 2National Aeronautics and Space Administration Langley Research Center Hampton, VA 23681 11. Contract or Grant No. 12...information the software provides is also used by research scientists to investigate health effects of chronic exposure to low levels of ionizing

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

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.

Substructure Versus Property-Level Dispersed Modes Calculation

NASA Technical Reports Server (NTRS)

Stewart, Eric C.; Peck, Jeff A.; Bush, T. Jason; Fulcher, Clay W.

2016-01-01

This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.

Classification of the European Union member states according to the relative level of sustainable development.

PubMed

Anna, Bluszcz

Nowadays methods of measurement and assessment of the level of sustained development at the international, national and regional level are a current research problem, which requires multi-dimensional analysis. The relative assessment of the sustainability level of the European Union member states and the comparative analysis of the position of Poland relative to other countries was the aim of the conducted studies in the article. EU member states were treated as objects in the multi-dimensional space. Dimensions of space were specified by ten diagnostic variables describing the sustainability level of UE countries in three dimensions, i.e., social, economic and environmental. Because the compiled statistical data were expressed in different units of measure, taxonomic methods were used for building an aggregated measure to assess the level of sustainable development of EU member states, which through normalisation of variables enabled the comparative analysis between countries. Methodology of studies consisted of eight stages, which included, among others: defining data matrices, calculating the variability coefficient for all variables, which variability coefficient was under 10 %, division of variables into stimulants and destimulants, selection of the method of variable normalisation, developing matrices of normalised data, selection of the formula and calculating the aggregated indicator of the relative level of sustainable development of the EU countries, calculating partial development indicators for three studies dimensions: social, economic and environmental and the classification of the EU countries according to the relative level of sustainable development. Statistical date were collected based on the Polish Central Statistical Office publication.

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

PubMed Central

Send, Robert; Kaila, Ville R. I.; Sundholm, Dage

2011-01-01

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV . By using a RVS energy threshold of 50 eV , the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2∕TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics∕molecular mechanics separation schemes. PMID:21663351

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems.

PubMed

Send, Robert; Kaila, Ville R I; Sundholm, Dage

2011-06-07

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV. By using a RVS energy threshold of 50 eV, the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2/TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics/molecular mechanics separation schemes. © 2011 American Institute of Physics

Space Weather and the Ground-Level Solar Proton Events of the 23rd Solar Cycle

NASA Astrophysics Data System (ADS)

Shea, M. A.; Smart, D. F.

2012-10-01

Solar proton events can adversely affect space and ground-based systems. Ground-level events are a subset of solar proton events that have a harder spectrum than average solar proton events and are detectable on Earth's surface by cosmic radiation ionization chambers, muon detectors, and neutron monitors. This paper summarizes the space weather effects associated with ground-level solar proton events during the 23rd solar cycle. These effects include communication and navigation systems, spacecraft electronics and operations, space power systems, manned space missions, and commercial aircraft operations. The major effect of ground-level events that affect manned spacecraft operations is increased radiation exposure. The primary effect on commercial aircraft operations is the loss of high frequency communication and, at extreme polar latitudes, an increase in the radiation exposure above that experienced from the background galactic cosmic radiation. Calculations of the maximum potential aircraft polar route exposure for each ground-level event of the 23rd solar cycle are presented. The space weather effects in October and November 2003 are highlighted together with on-going efforts to utilize cosmic ray neutron monitors to predict high energy solar proton events, thus providing an alert so that system operators can possibly make adjustments to vulnerable spacecraft operations and polar aircraft routes.

Surface displacements and energy release rates for constant stress drop slip zones in joined elastic quarter spaces

NASA Astrophysics Data System (ADS)

Rodgers, Michael J.; Wen, Shengmin; Keer, Leon M.

2000-08-01

A three-dimensional quasi-static model of faulting in an elastic half-space with a horizontal change of material properties (i.e., joined elastic quarter spaces) is considered. A boundary element method is used with a stress drop slip zone approach so that the fault surface relative displacements as well as the free surface displacements are approximated in elements over their respective domains. Stress intensity factors and free surface displacements are calculated for a variety of cases to show the phenomenological behavior of faulting in such a medium. These calculations showed that the behavior could be distinguished from a uniform half-space. Slip in a stiffer material increases, while slip in a softer material decreases the energy release rate and the free surface displacements. Also, the 1989 Kalapana earthquake was located on the basis of a series of forward searches using this method and leveling data. The located depth is 8 km, which is the closer to the seismically inferred depth than that determined from other models. Finally, the energy release rate, which can be used as a fracture criterion for fracture at this depth, is calculated to be 11.1×106 J m-2.

Application and optimization of input parameter spaces in mass flow modelling: a case study with r.randomwalk and r.ranger

NASA Astrophysics Data System (ADS)

Krenn, Julia; Zangerl, Christian; Mergili, Martin

2017-04-01

r.randomwalk is a GIS-based, multi-functional, conceptual open source model application for forward and backward analyses of the propagation of mass flows. It relies on a set of empirically derived, uncertain input parameters. In contrast to many other tools, r.randomwalk accepts input parameter ranges (or, in case of two or more parameters, spaces) in order to directly account for these uncertainties. Parameter spaces represent a possibility to withdraw from discrete input values which in most cases are likely to be off target. r.randomwalk automatically performs multiple calculations with various parameter combinations in a given parameter space, resulting in the impact indicator index (III) which denotes the fraction of parameter value combinations predicting an impact on a given pixel. Still, there is a need to constrain the parameter space used for a certain process type or magnitude prior to performing forward calculations. This can be done by optimizing the parameter space in terms of bringing the model results in line with well-documented past events. As most existing parameter optimization algorithms are designed for discrete values rather than for ranges or spaces, the necessity for a new and innovative technique arises. The present study aims at developing such a technique and at applying it to derive guiding parameter spaces for the forward calculation of rock avalanches through back-calculation of multiple events. In order to automatize the work flow we have designed r.ranger, an optimization and sensitivity analysis tool for parameter spaces which can be directly coupled to r.randomwalk. With r.ranger we apply a nested approach where the total value range of each parameter is divided into various levels of subranges. All possible combinations of subranges of all parameters are tested for the performance of the associated pattern of III. Performance indicators are the area under the ROC curve (AUROC) and the factor of conservativeness (FoC). This strategy is best demonstrated for two input parameters, but can be extended arbitrarily. We use a set of small rock avalanches from western Austria, and some larger ones from Canada and New Zealand, to optimize the basal friction coefficient and the mass-to-drag ratio of the two-parameter friction model implemented with r.randomwalk. Thereby we repeat the optimization procedure with conservative and non-conservative assumptions of a set of complementary parameters and with different raster cell sizes. Our preliminary results indicate that the model performance in terms of AUROC achieved with broad parameter spaces is hardly surpassed by the performance achieved with narrow parameter spaces. However, broad spaces may result in very conservative or very non-conservative predictions. Therefore, guiding parameter spaces have to be (i) broad enough to avoid the risk of being off target; and (ii) narrow enough to ensure a reasonable level of conservativeness of the results. The next steps will consist in (i) extending the study to other types of mass flow processes in order to support forward calculations using r.randomwalk; and (ii) in applying the same strategy to the more complex, dynamic model r.avaflow.

Radiation heat transfer calculations for the uranium fuel-containment region of the nuclear light bulb engine.

NASA Technical Reports Server (NTRS)

Rodgers, R. J.; Latham, T. S.; Krascella, N. L.

1971-01-01

Calculation results are reviewed of the radiant heat transfer characteristics in the fuel and buffer gas regions of a nuclear light bulb engine based on the transfer of energy by thermal radiation from gaseous uranium fuel in a neon vortex, through an internally cooled transparent wall, to seeded hydrogen propellant. The results indicate that the fraction of UV energy incident on the transparent walls increases with increasing power level. For the reference engine power level of 4600 megw, it is necessary to employ space radiators to reject the UV radiated energy absorbed by the transparent walls. This UV energy can be blocked by employing nitric oxide and oxygen seed gases in the fuel and buffer gas regions. However, this results in increased UV absorption in the buffer gas which also requires space radiators to reject the heat load.

Quality-by-Design II: Application of Quantitative Risk Analysis to the Formulation of Ciprofloxacin Tablets.

PubMed

Claycamp, H Gregg; Kona, Ravikanth; Fahmy, Raafat; Hoag, Stephen W

2016-04-01

Qualitative risk assessment methods are often used as the first step to determining design space boundaries; however, quantitative assessments of risk with respect to the design space, i.e., calculating the probability of failure for a given severity, are needed to fully characterize design space boundaries. Quantitative risk assessment methods in design and operational spaces are a significant aid to evaluating proposed design space boundaries. The goal of this paper is to demonstrate a relatively simple strategy for design space definition using a simplified Bayesian Monte Carlo simulation. This paper builds on a previous paper that used failure mode and effects analysis (FMEA) qualitative risk assessment and Plackett-Burman design of experiments to identity the critical quality attributes. The results show that the sequential use of qualitative and quantitative risk assessments can focus the design of experiments on a reduced set of critical material and process parameters that determine a robust design space under conditions of limited laboratory experimentation. This approach provides a strategy by which the degree of risk associated with each known parameter can be calculated and allocates resources in a manner that manages risk to an acceptable level.

The differential algebra based multiple level fast multipole algorithm for 3D space charge field calculation and photoemission simulation

DOE PAGES

None, None

2015-09-28

Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics.more » In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.« less

Calculation reduction method for color digital holography and computer-generated hologram using color space conversion

NASA Astrophysics Data System (ADS)

Shimobaba, Tomoyoshi; Nagahama, Yuki; Kakue, Takashi; Takada, Naoki; Okada, Naohisa; Endo, Yutaka; Hirayama, Ryuji; Hiyama, Daisuke; Ito, Tomoyoshi

2014-02-01

A calculation reduction method for color digital holography (DH) and computer-generated holograms (CGHs) using color space conversion is reported. Color DH and color CGHs are generally calculated on RGB space. We calculate color DH and CGHs in other color spaces for accelerating the calculation (e.g., YCbCr color space). In YCbCr color space, a RGB image or RGB hologram is converted to the luminance component (Y), blue-difference chroma (Cb), and red-difference chroma (Cr) components. In terms of the human eye, although the negligible difference of the luminance component is well recognized, the difference of the other components is not. In this method, the luminance component is normal sampled and the chroma components are down-sampled. The down-sampling allows us to accelerate the calculation of the color DH and CGHs. We compute diffraction calculations from the components, and then we convert the diffracted results in YCbCr color space to RGB color space. The proposed method, which is possible to accelerate the calculations up to a factor of 3 in theory, accelerates the calculation over two times faster than the ones in RGB color space.

Coarse mesh and one-cell block inversion based diffusion synthetic acceleration

NASA Astrophysics Data System (ADS)

Kim, Kang-Seog

DSA (Diffusion Synthetic Acceleration) has been developed to accelerate the SN transport iteration. We have developed solution techniques for the diffusion equations of FLBLD (Fully Lumped Bilinear Discontinuous), SCB (Simple Comer Balance) and UCB (Upstream Corner Balance) modified 4-step DSA in x-y geometry. Our first multi-level method includes a block Gauss-Seidel iteration for the discontinuous diffusion equation, uses the continuous diffusion equation derived from the asymptotic analysis, and avoids void cell calculation. We implemented this multi-level procedure and performed model problem calculations. The results showed that the FLBLD, SCB and UCB modified 4-step DSA schemes with this multi-level technique are unconditionally stable and rapidly convergent. We suggested a simplified multi-level technique for FLBLD, SCB and UCB modified 4-step DSA. This new procedure does not include iterations on the diffusion calculation or the residual calculation. Fourier analysis results showed that this new procedure was as rapidly convergent as conventional modified 4-step DSA. We developed new DSA procedures coupled with 1-CI (Cell Block Inversion) transport which can be easily parallelized. We showed that 1-CI based DSA schemes preceded by SI (Source Iteration) are efficient and rapidly convergent for LD (Linear Discontinuous) and LLD (Lumped Linear Discontinuous) in slab geometry and for BLD (Bilinear Discontinuous) and FLBLD in x-y geometry. For 1-CI based DSA without SI in slab geometry, the results showed that this procedure is very efficient and effective for all cases. We also showed that 1-CI based DSA in x-y geometry was not effective for thin mesh spacings, but is effective and rapidly convergent for intermediate and thick mesh spacings. We demonstrated that the diffusion equation discretized on a coarse mesh could be employed to accelerate the transport equation. Our results showed that coarse mesh DSA is unconditionally stable and is as rapidly convergent as fine mesh DSA in slab geometry. For x-y geometry our coarse mesh DSA is very effective for thin and intermediate mesh spacings independent of the scattering ratio, but is not effective for purely scattering problems and high aspect ratio zoning. However, if the scattering ratio is less than about 0.95, this procedure is very effective for all mesh spacing.

Flame trench analysis of NLS vehicles

NASA Technical Reports Server (NTRS)

Zeytinoglu, Nuri

1993-01-01

The present study takes the initial steps of establishing a better flame trench design criteria for future National Launch System vehicles. A three-dimensional finite element computer model for predicting the transient thermal and structural behavior of the flame trench walls was developed using both I-DEAS and MSC/NASTRAN software packages. The results of JANNAF Standardized Plume flowfield calculations of sea-level exhaust plume of the Space Shuttle Main Engine (SSME), Space Transportation Main Engine (STME), and Advanced Solid Rocket Motors (ASRM) were analyzed for different axial distances. The results of sample calculations, using the developed finite element model, are included. The further suggestions are also reported for enhancing the overall analysis of the flame trench model.

Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+

NASA Astrophysics Data System (ADS)

Condoluci, J.; Janardan, S.; Calvin, A. T.; Rugango, R.; Shu, G.; Sherrill, C. D.; Brown, K. R.

2017-12-01

We observe vibronic transitions in CaD+ between the 11Σ and 21Σ electronic states by resonance enhanced multiphoton photodissociation spectroscopy in a Coulomb crystal. The vibronic transitions are compared with previous measurements on CaH+. The result is a revised assignment of the CaH+ vibronic levels and a disagreement with multi-state-complete-active-space second-order perturbation theory theoretical calculations by approximately 700 cm-1. Updated high-level coupled-cluster calculations that include core-valence correlations reduce the disagreement between theory and experiment to 300 cm-1.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

A general formalism for phase space calculations

NASA Technical Reports Server (NTRS)

Norbury, John W.; Deutchman, Philip A.; Townsend, Lawrence W.; Cucinotta, Francis A.

1988-01-01

General formulas for calculating the interactions of galactic cosmic rays with target nuclei are presented. Methods for calculating the appropriate normalization volume elements and phase space factors are presented. Particular emphasis is placed on obtaining correct phase space factors for 2-, and 3-body final states. Calculations for both Lorentz-invariant and noninvariant phase space are presented.

Reduction of Averaging Time for Evaluation of Human Exposure to Radiofrequency Electromagnetic Fields from Cellular Base Stations

NASA Astrophysics Data System (ADS)

Kim, Byung Chan; Park, Seong-Ook

In order to determine exposure compliance with the electromagnetic fields from a base station's antenna in the far-field region, we should calculate the spatially averaged field value in a defined space. This value is calculated based on the measured value obtained at several points within the restricted space. According to the ICNIRP guidelines, at each point in the space, the reference levels are averaged over any 6min (from 100kHz to 10GHz) for the general public. Therefore, the more points we use, the longer the measurement time becomes. For practical application, it is very advantageous to spend less time for measurement. In this paper, we analyzed the difference of average values between 6min and lesser periods and compared it with the standard uncertainty for measurement drift. Based on the standard deviation from the 6min averaging value, the proposed minimum averaging time is 1min.

Lightning Threat Analysis for the Space Shuttle Launch Pad and the Payload Changeout Room Using Finite Difference Methods

NASA Technical Reports Server (NTRS)

Collier, Richard S.

1997-01-01

This report describes finite difference computer calculations for the Space Shuttle Launch Pad which predict lightning induced electric currents and electric and magnetic fields caused by a lightning strike to the Lightning Protection System caternary wire. Description of possible lightning threats to Shuttle Payload components together with specifications for protection of these components, result from the calculation of lightning induced electric and magnetic fields inside and outside the during a lightning event. These fields also induce currents and voltages on cables and circuits which may be connected to, or a part of, shuttle payload components. These currents and voltages are also calculated. These threat levels are intended as a guide for designers of payload equipment to specify any shielding and/or lightning protection mitigation which may be required for payload components which are in the process of preparation or being transferred into the Shuttle Orbiter.

Relationship between neighbourhood socioeconomic position and neighbourhood public green space availability: An environmental inequality analysis in a large German city applying generalized linear models.

PubMed

Schüle, Steffen Andreas; Gabriel, Katharina M A; Bolte, Gabriele

2017-06-01

The environmental justice framework states that besides environmental burdens also resources may be social unequally distributed both on the individual and on the neighbourhood level. This ecological study investigated whether neighbourhood socioeconomic position (SEP) was associated with neighbourhood public green space availability in a large German city with more than 1 million inhabitants. Two different measures were defined for green space availability. Firstly, percentage of green space within neighbourhoods was calculated with the additional consideration of various buffers around the boundaries. Secondly, percentage of green space was calculated based on various radii around the neighbourhood centroid. An index of neighbourhood SEP was calculated with principal component analysis. Log-gamma regression from the group of generalized linear models was applied in order to consider the non-normal distribution of the response variable. All models were adjusted for population density. Low neighbourhood SEP was associated with decreasing neighbourhood green space availability including 200m up to 1000m buffers around the neighbourhood boundaries. Low neighbourhood SEP was also associated with decreasing green space availability based on catchment areas measured from neighbourhood centroids with different radii (1000m up to 3000 m). With an increasing radius the strength of the associations decreased. Social unequally distributed green space may amplify environmental health inequalities in an urban context. Thus, the identification of vulnerable neighbourhoods and population groups plays an important role for epidemiological research and healthy city planning. As a methodical aspect, log-gamma regression offers an adequate parametric modelling strategy for positively distributed environmental variables. Copyright © 2017 Elsevier GmbH. All rights reserved.

On-Orbit Performance Degradation of the International Space Station P6 Photovoltaic Arrays

NASA Technical Reports Server (NTRS)

Kerslake, Thomas W.; Gustafson, Eric D.

2003-01-01

This paper discusses the on-orbit performance and performance degradation of the International Space Station P6 solar array wings (SAWs) from the period of December 2000 through February 2003. Data selection considerations and data reduction methods are reviewed along with the approach for calculating array performance degradation based on measured string shunt current levels. Measured degradation rates are compared with those predicted by the computational tool SPACE and prior degradation rates measured with the same SAW technology on the Mir space station. Initial results show that the measured SAW short-circuit current is degrading 0.2 to 0.5 percent per year. This degradation rate is below the predicted rate of 0.8 percent per year and is well within the 3 percent estimated uncertainty in measured SAW current levels. General contributors to SAW degradation are briefly discussed.

Deformed shell model results for neutrinoless double beta decay of nuclei in A = 60 - 90 region

NASA Astrophysics Data System (ADS)

Sahu, R.; Kota, V. K. B.

2015-03-01

Nuclear transition matrix elements (NTME) for the neutrinoless double beta decay (Oνββ or OνDBD) of 70Zn, 80Se and 82Se nuclei are calculated within the framework of the deformed shell model (DSM) based on Hartree-Fock (HF) states. For 70Zn, jj44b interaction in 2p3/2, 1f5/2, 2p1/2 and 1g9/2 space with 56Ni as the core is employed. However, for 80Se and 82Se nuclei, a modified Kuo interaction with the above core and model space are employed. Most of our calculations in this region were performed with this effective interaction. However, jj44b interaction has been found to be better for 70Zn. The above model space was used in many recent shell model (SM) and interacting boson model (IBM) calculations for nuclei in this region. After ensuring that DSM gives good description of the spectroscopic properties of low-lying levels in these three nuclei considered, the NTME are calculated. The deduced half-lives with these NTME, assuming neutrino mass is 1 eV, are 1.1 × 1026, 2.3 × 1027 and 2.2 × 1024 yr for 70Zn, 80Se and 82Se, respectively.

Turbulent piloted partially-premixed flames with varying levels of O2/N2: stability limits and PDF calculations

NASA Astrophysics Data System (ADS)

Juddoo, Mrinal; Masri, Assaad R.; Pope, Stephen B.

2011-12-01

This paper reports measured stability limits and PDF calculations of piloted, turbulent flames of compressed natural gas (CNG) partially-premixed with either pure oxygen, or with varying levels of O2/N2. Stability limits are presented for flames of CNG fuel premixed with up to 20% oxygen as well as CNG-O2-N2 fuel where the O2 content is varied from 8 to 22% by volume. Calculations are presented for (i) Sydney flame B [Masri et al. 1988] which uses pure CNG as well as flames B15 to B25 where the CNG is partially-premixed with 15-25% oxygen by volume, respectively and (ii) Sandia methane-air (1:3 by volume) flame E [Barlow et al. 2005] as well as new flames E15 and E25 that are partially-premixed with 'reconstituted air' where the O2 content in nitrogen is 15 and 25% by volume, respectively. The calculations solve a transported PDF of composition using a particle-based Monte Carlo method and employ the EMST mixing model as well as detailed chemical kinetics. The addition of oxygen to the fuel increases stability, shortens the flames, broadens the reaction zone, and shifts the stoichiometric mixture fraction towards the inner side of the jet. It is found that for pure CNG flames where the reaction zone is narrow (∼0.1 in mixture fraction space), the PDF calculations fail to reproduce the correct level of local extinction on approach to blow-off. A broadening in the reaction zone up to about 0.25 in mixture fraction space is needed for the PDF/EMST approach to be able to capture these finite-rate chemistry effects. It is also found that for the same level of partial premixing, increasing the O2/N2 ratio increases the maximum levels of CO and NO but shifts the peak to richer mixture fractions. Over the range of oxygenation investigated here, stability limits have shown to improve almost linearly with increasing oxygen levels in the fuel and with increasing the contribution of release rate from the pilot.

The mathematical model of radon-222 accumulation in underground mines

NASA Astrophysics Data System (ADS)

Klimshin, A.

2012-04-01

Necessity to control underground mine air radon level arises during building and operating mines as well as auto and railway tunnels including those for metros. Calculation of underground mine air radon level can be fulfilled for estimation of potential radon danger of area for underground structure building. In this work the new mathematical model of radon accumulation in underground mines has been suggested. It takes into consideration underground mine dimensions, air exchange factor and soils ability to emanate radon. The following assumptions have been taken for model development. It is assumed that underground mine is a cylinder of length L and of base area S. Due to ventilation atmosphere air of volume activity Catm, is coming in through one cylinder base and is going out of volume activity Cind from underground mine. Diffusion radon flux is coming in through side surfaces of underground mine. The sources of this flux are radium-226 atoms distributed evenly in rock. For simplification of the task it considered possible to disregard radon emanation by loosened rock and underground waters. As a result of solution of the radon diffusion equation the following expression for calculation of radon volume activity in underground space air has been got: 2·r0 ·λv ·Catm-·l·K0(r0/l)-+D-·K1(r0/l)·C0- Cind = 2·(λ+ λv)·r0 ·l·K0 (r0/l)+ D ·K1(r0/l) . The following designations are used in this expression: Kν(r) - the second genus modified Bessel's function, C0 - equilibrium radon volume activity in soil air, l - diffusion radon length in soil, D - radon diffusion factor, r0 - radius of underground tunnel, λv - factor of air exchange. Expression found may be used for calculation of the minimum factor of necessary air exchange for ensuring safe radon levels in underground spaces. With this worked out model expected levels of radon volume activity were calculated for air in the second metro line underground spaces in the city of Yekaterinburg, Russia.

Computational Analysis of Hybrid Two-Photon Absorbers with Excited State Absorption

DTIC Science & Technology

2007-03-01

level. This hybrid arrangement creates a complex dynamical system in which the electron carrier concentration of every photo-activated energy level...spatiotemporal details of the electron population densities of each photo-activated energy level as well as the pulse shape in space and time. The main...experiments at low input energy . However, further additions must be done to the calculation of the optical path for high input energy . 1 15. SUBJECT TERM

Naturally induced secondary radiation in interplanetary space: Preliminary analyses for gamma radiation and radioisotope production from thermal neutron activation

NASA Technical Reports Server (NTRS)

Plaza-Rosado, Heriberto

1991-01-01

Thermal neutron activation analyses were carried out for various space systems components to determine gamma radiation dose rates and food radiation contamination levels. The space systems components selected were those for which previous radiation studies existed. These include manned space vehicle radiation shielding, liquid hydrogen propellant tanks for a Mars mission, and a food supply used as space vehicle radiation shielding. The computational method used is based on the fast neutron distribution generated by the BRYNTRN and HZETRN transport codes for Galactic Cosmic Rays (GCR) at solar minimum conditions and intense solar flares in space systems components. The gamma dose rates for soft tissue are calculated for water and aluminum space vehicle slab shields considering volumetric source self-attenuation and exponential buildup factors. In the case of the lunar habitat with regolith shielding, a completely exposed spherical habitat was assumed for mathematical convenience and conservative calculations. Activation analysis of the food supply used as radiation shielding is presented for four selected nutrients: potassium, calcium, sodium, and phosphorus. Radioactive isotopes that could represent a health hazard if ingested are identified and their concentrations are identified. For nutrients soluble in water, it was found that all induced radioactivity was below the accepted maximum permissible concentrations.

Naturally induced secondary radiation in interplanetary space: Preliminary analyses for gamma radiation and radioisotope production from thermal neutron activation

NASA Astrophysics Data System (ADS)

Plaza-Rosado, Heriberto

1991-09-01

Thermal neutron activation analyses were carried out for various space systems components to determine gamma radiation dose rates and food radiation contamination levels. The space systems components selected were those for which previous radiation studies existed. These include manned space vehicle radiation shielding, liquid hydrogen propellant tanks for a Mars mission, and a food supply used as space vehicle radiation shielding. The computational method used is based on the fast neutron distribution generated by the BRYNTRN and HZETRN transport codes for Galactic Cosmic Rays (GCR) at solar minimum conditions and intense solar flares in space systems components. The gamma dose rates for soft tissue are calculated for water and aluminum space vehicle slab shields considering volumetric source self-attenuation and exponential buildup factors. In the case of the lunar habitat with regolith shielding, a completely exposed spherical habitat was assumed for mathematical convenience and conservative calculations. Activation analysis of the food supply used as radiation shielding is presented for four selected nutrients: potassium, calcium, sodium, and phosphorus. Radioactive isotopes that could represent a health hazard if ingested are identified and their concentrations are identified. For nutrients soluble in water, it was found that all induced radioactivity was below the accepted maximum permissible concentrations.

The Cladistic Basis for the Phylogenetic Diversity (PD) Measure Links Evolutionary Features to Environmental Gradients and Supports Broad Applications of Microbial Ecology’s “Phylogenetic Beta Diversity” Framework

PubMed Central

Faith, Daniel P.; Lozupone, Catherine A.; Nipperess, David; Knight, Rob

2009-01-01

The PD measure of phylogenetic diversity interprets branch lengths cladistically to make inferences about feature diversity. PD calculations extend conventional species-level ecological indices to the features level. The “phylogenetic beta diversity” framework developed by microbial ecologists calculates PD-dissimilarities between community localities. Interpretation of these PD-dissimilarities at the feature level explains the framework’s success in producing ordinations revealing environmental gradients. An example gradients space using PD-dissimilarities illustrates how evolutionary features form unimodal response patterns to gradients. This features model supports new application of existing species-level methods that are robust to unimodal responses, plus novel applications relating to climate change, commercial products discovery, and community assembly. PMID:20087461

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

NASA Astrophysics Data System (ADS)

Kähler, Sven; Olsen, Jeppe

2017-11-01

A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

Parametric analysis of diffuser requirements for high expansion ratio space engine

NASA Technical Reports Server (NTRS)

Wojciechowski, C. J.; Anderson, P. G.

1981-01-01

A supersonic diffuser ejector design computer program was developed. Using empirically modified one dimensional flow methods the diffuser ejector geometry is specified by the code. The design code results for calculations up to the end of the diffuser second throat were verified. Diffuser requirements for sea level testing of high expansion ratio space engines were defined. The feasibility of an ejector system using two commonly available turbojet engines feeding two variable area ratio ejectors was demonstrated.

An examination of anticipated g-jitter on Space Station and its effects on materials processes

NASA Technical Reports Server (NTRS)

Nelson, Emily

1992-01-01

Information on anticipated g-jitter on Space Station Freedom and the effect of the jitter on materials processes is given in viewgraph form. It was concluded that g-jitter will dominate the acceleration environment; that it is a 3D multifrequency phenomenon; and that it varies dramatically in orientation. Information is given on calculated or measured sources of residual acceleration, aerodynamic drag, Shuttle acceleration measurements, the Space Station environment, tolerable g-levels as a function of frequency, directional solidification, vapor crystal growth, protein crystal growth, float zones, and liquid bridges.

The calculation of neutron capture gamma-ray yields for space shielding applications

NASA Technical Reports Server (NTRS)

Yost, K. J.

1972-01-01

The application of nuclear models to the calculation of neutron capture and inelastic scattering gamma yields is discussed. The gamma ray cascade model describes the cascade process in terms of parameters which either: (1) embody statistical assumptions regarding electric and magnetic multipole transition strengths, level densities, and spin and parity distributions or (2) are fixed by experiment such as measured energies, spin and parity values, and transition probabilities for low lying states.

Estimation of design space for an extrusion-spheronization process using response surface methodology and artificial neural network modelling.

PubMed

Sovány, Tamás; Tislér, Zsófia; Kristó, Katalin; Kelemen, András; Regdon, Géza

2016-09-01

The application of the Quality by Design principles is one of the key issues of the recent pharmaceutical developments. In the past decade a lot of knowledge was collected about the practical realization of the concept, but there are still a lot of unanswered questions. The key requirement of the concept is the mathematical description of the effect of the critical factors and their interactions on the critical quality attributes (CQAs) of the product. The process design space (PDS) is usually determined by the use of design of experiment (DoE) based response surface methodologies (RSM), but inaccuracies in the applied polynomial models often resulted in the over/underestimation of the real trends and changes making the calculations uncertain, especially in the edge regions of the PDS. The completion of RSM with artificial neural network (ANN) based models is therefore a commonly used method to reduce the uncertainties. Nevertheless, since the different researches are focusing on the use of a given DoE, there is lack of comparative studies on different experimental layouts. Therefore, the aim of present study was to investigate the effect of the different DoE layouts (2 level full factorial, Central Composite, Box-Behnken, 3 level fractional and 3 level full factorial design) on the model predictability and to compare model sensitivities according to the organization of the experimental data set. It was revealed that the size of the design space could differ more than 40% calculated with different polynomial models, which was associated with a considerable shift in its position when higher level layouts were applied. The shift was more considerable when the calculation was based on RSM. The model predictability was also better with ANN based models. Nevertheless, both modelling methods exhibit considerable sensitivity to the organization of the experimental data set, and the use of design layouts is recommended, where the extreme values factors are more represented. Copyright © 2016 Elsevier B.V. All rights reserved.

GVVPT2 energy gradient using a Lagrangian formulation.

PubMed

Theis, Daniel; Khait, Yuriy G; Hoffmann, Mark R

2011-07-28

A Lagrangian based approach was used to obtain analytic formulas for GVVPT2 energy nuclear gradients. The formalism can use either complete or incomplete model (or reference) spaces, and is limited, in this regard, only by the capabilities of the MCSCF program. An efficient means of evaluating the gradient equations is described. Demonstrative calculations were performed and compared with finite difference calculations on several molecules and show that the GVVPT2 gradients are accurate. Of particular interest, the suggested formalism can straightforwardly use state-averaged MCSCF descriptions of the reference space in which the states have arbitrary weights. This capability is demonstrated by some calculations on the ground and first excited singlet states of LiH, including calculations near an avoided crossing. The accuracy and usefulness of the GVVPT2 method and its gradient are highlighted by comparing the geometry of the near-C(2v) minimum on the conical intersection seam between the 1 (1)A(1) and 2 (1)A(1) surfaces of O(3) with values that were calculated at the multireference configuration interaction, including single and double excitations (MRCISD), level of theory. © 2011 American Institute of Physics

Multiconfiguration resonating-group theory of the seven-nucleon system with realistic cluster wave functions

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

Fujiwara, Y.; Tang, Y.C.

1985-02-01

The properties of the seven-nucleon system are examined with a multiconfiguration and multi- channel resonating-group calculation. The cluster internal functions employed explain the charge-form-factor data over a wide range of q/sup 2/ and satisfy the variational stability condition quite well. The model space used is spanned by /sup 3/H+..cap alpha.., n+ /sup 6/Li, n+ /sup 6/Li(, and d+ /sup 5/He cluster configurations. The result shows that the specific distortion of the /sup 3/H+..cap alpha.. system is quite significant. With our multiconfiguration calculation, the ground-state energy is improved by more than 1 MeV. The calculated level spectrum agrees well with themore » level spectrum empirically determined. The energy positions of both natural-parity and unnatural-parity levels are reasonably explained. In addition, we find that, because of centrifugal-barrier effects, the aligned configuration generally makes the most sig- nificant contribution. The characteristics of nucleon-exchange terms are also briefly examined. Here it is found that, at sufficiently high energies where sharp resonance levels do not exist, the essential properties of these terms can already be learned by performing relatively simple single-configuration calculations.« less

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

User satisfaction level of parking space facility: a case of Faculty of Geography, Universitas Gadjah Mada, Indonesia

NASA Astrophysics Data System (ADS)

Budiani, S. R.; Iffani, M.; Novianti, I.; Alfana, M. A. F.; Harini, R.; Rofi, A.

2018-04-01

Every vehicular trip starts and finishes at a parking lot. Therefore, the availability of parking space has to meet the demand of vehicle users so that their activities can be performed smoothly and in time. The needs for parking space in Faculty of Geography tend to increase from year to year due to the increasing use of private vehicles in the faculty. This research aimed to identify the user satisfaction level of the parking space in Faculty of geography and to understand the influence of the parking facility on user satisfaction level. It was survey research because it took samples from a population and used a list of questions as a data collection tool. The data was analyzed quantitatively with descriptive statistics. The satisfaction level was calculated according to an existing regulation, namely the Decree of the Indonesian Minister of Administrative and Bureaucratic Reform No. Kep/25/M.PAN/2004 about General Guidelines for the Assessment of Community Satisfaction Index of Public Service Unit. The results showed that the mean user satisfaction level of the parking facility and each of its elements were good. In other words, the parking facility was already good in each element. Therefore, the faculty should focus the improvement on making it better.

Excited-state relaxation in PbSe quantum dots

NASA Astrophysics Data System (ADS)

An, Joonhee M.; Califano, Marco; Franceschetti, Alberto; Zunger, Alex

2008-04-01

In solids the phonon-assisted, nonradiative decay from high-energy electronic excited states to low-energy electronic excited states is picosecond fast. It was hoped that electron and hole relaxation could be slowed down in quantum dots, due to the unavailability of phonons energy matched to the large energy-level spacings ("phonon-bottleneck"). However, excited-state relaxation was observed to be rather fast (⩽1ps) in InP, CdSe, and ZnO dots, and explained by an efficient Auger mechanism, whereby the excess energy of electrons is nonradiatively transferred to holes, which can then rapidly decay by phonon emission, by virtue of the densely spaced valence-band levels. The recent emergence of PbSe as a novel quantum-dot material has rekindled the hope for a slow down of excited-state relaxation because hole relaxation was deemed to be ineffective on account of the widely spaced hole levels. The assumption of sparse hole energy levels in PbSe was based on an effective-mass argument based on the light effective mass of the hole. Surprisingly, fast intraband relaxation times of 1-7ps were observed in PbSe quantum dots and have been considered contradictory with the Auger cooling mechanism because of the assumed sparsity of the hole energy levels. Our pseudopotential calculations, however, do not support the scenario of sparse hole levels in PbSe: Because of the existence of three valence-band maxima in the bulk PbSe band structure, hole energy levels are densely spaced, in contradiction with simple effective-mass models. The remaining question is whether the Auger decay channel is sufficiently fast to account for the fast intraband relaxation. Using the atomistic pseudopotential wave functions of Pb2046Se2117 and Pb260Se249 quantum dots, we explicitly calculated the electron-hole Coulomb integrals and the P →S electron Auger relaxation rate. We find that the Auger mechanism can explain the experimentally observed P →S intraband decay time scale without the need to invoke any exotic relaxation mechanisms.

Plume interference with space shuttle range safety signals

NASA Technical Reports Server (NTRS)

Boynton, F. P.; Rajaseknar, P. S.

1979-01-01

The computational procedure for signal propagation in the presence of an exhaust plume is presented. Comparisons with well-known analytic diffraction solutions indicate that accuracy suffers when mesh spacing is inadequate to resolve the first unobstructed Fresnel zone at the plume edge. Revisions to the procedure to improve its accuracy without requiring very large arrays are discussed. Comparisons to field measurements during a shuttle solid rocket motor (SRM) test firing suggest that the plume is sharper edged than one would expect on the basis of time averaged electron density calculations. The effects, both of revisions to the computational procedure and of allowing for a sharper plume edge, are to raise the signal level near tail aspect. The attenuation levels then predicted are still high enough to be of concern near SRM burnout for northerly launches of the space shuttle.

Restoration of rotational symmetry in the continuum limit of lattice field theories

NASA Astrophysics Data System (ADS)

Davoudi, Zohreh; Savage, Martin J.

2012-09-01

We explore how rotational invariance is systematically recovered from calculations on hyper-cubic lattices through the use of smeared lattice operators that smoothly evolve into continuum operators with definite angular momentum as the lattice-spacing is reduced. Perturbative calculations of the angular momentum violation associated with such operators at tree level and at one loop are presented in λϕ4 theory and QCD. Contributions from these operators that violate rotational invariance occur at tree-level, with coefficients that are suppressed by O(a2) in the continuum limit. Quantum loops do not modify this behavior in λϕ4, nor in QCD if the gauge-fields are smeared over a comparable spatial region. Consequently, the use of this type of operator should, in principle, allow for Lattice QCD calculations of the higher moments of the hadron structure functions.

New Data for Modeling Hypersonic Entry into Earth's Atmosphere: Electron-impact Ionization of Atomic Nitrogen

NASA Astrophysics Data System (ADS)

Savin, Daniel Wolf; Ciccarino, Christopher

2017-06-01

Meteors passing through Earth’s atmosphere and space vehicles returning to Earth from beyond orbit enter the atmosphere at hypersonic velocities (greater than Mach 5). The resulting shock front generates a high temperature reactive plasma around the meteor or vehicle (with temperatures greater than 10,000 K). This intense heat is transferred to the entering object by radiative and convective processes. Modeling the processes a meteor undergoes as it passes through the atmosphere and designing vehicles to withstand these conditions requires an accurate understanding of the underlying non-equilibrium high temperature chemistry. Nitrogen chemistry is particularly important given the abundance of nitrogen in Earth's atmosphere. Line emission by atomic nitrogen is a major source of radiative heating during atomspheric entry. Our ability to accurately calculate this heating is hindered by uncertainties in the electron-impact ionization (EII) rate coefficient for atomic nitrogen.Here we present new EII calculations for atomic nitrogen. The atom is treated as a 69 level system, incorporating Rydberg values up to n=20. Level-specific cross sections are from published B-Spline R-Matrix-with-Pseudostates results for the first three levels and binary-encounter Bethe (BEB) calculations that we have carried out for the remaining 59 levels. These cross section data have been convolved into level-specific rate coefficients and fit with the commonly-used Arrhenius-Kooij formula for ease of use in hypersonic chemical models. The rate coefficient data can be readily scaled by the relevant atomic nitrogen partition function which varies in time and space around the meteor or reentry vehicle. Providing data up to n=20 also enables modelers to account for the density-dependent lowering of the continuum.

An effective method to accurately calculate the phase space factors for β - β - decay

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

Neacsu, Andrei; Horoi, Mihai

2016-01-01

Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. Here, we present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.

Equation of State and Viscosity of Tantalum and Iron from First Principles

NASA Astrophysics Data System (ADS)

Miljacic, Ljubomir; Demers, Steven; van de Walle, Axel

2011-03-01

To understand and model at continuum level the high-energy-density dynamic response in transition metals like Tantalum and Iron, as it arises in hypervelocity impact experiments, an accurate prediction of the underlying thermodynamic and kinetic properties for a range of temperatures and pressures is of critical importance. The relevant time scale of atomic motion in a dense gas, liquid, and solid is accessible with ab-initio Molecular Dynamics (MD) simulations. We calculate EoS for Ta and Fe via Thermodynamical Integration in 2D (V,T) phase space throughout different single and two-component phases. To reduce the ab-initio demand in selected regions of the space, we fit available gas-liquid data to the Peng-Robinson model and treat the solid phase within the Boxed-quasi-harmonic approximation. In the fluid part of the 2D phase space, we calculate shear viscosity via Green-Kubo relations, as time integration of the stress autocorrelation function.

Constructing the GW self-energy of a point defect from the perfect crystal and the near neighborhood of the defect

NASA Astrophysics Data System (ADS)

Skachkov, Dmitry; van Schilfgaarde, Mark; Lambrecht, Walter

The full-potential linearized muffin-tin orbital method allows for a real space representation of the GW or quasi-particle self-consistent (QS)GW self-energy ΣR , L ; R' + T , L'. This can be used to construct the self-energy matrix for a point defect system in a large supercell from that of the perfect crystal in the primitive cell and the self-energy of the defect site and its near neighborhood, obtained self-consistently in a smaller supercell. At the interface between both regions we can average the two types of ΣR , L ; R' + T , L' matrix blocks. The result relies on the limited range of the self-energy matrix in real space. It means that we can calculate the quasiparticle energy levels of the defect system at essentially the cost of a DFT calculation and a few QSGW calculations for relatively small systems. The approach presently focuses on quasiparticle energy levels of band structures of the defect system rather than total energies. We will present test results for AsGa\\ in GaAs, ZnGe in ZnGeN2, NO, VO, VZn, and NO - VZn in ZnO. Supported by the US-DOE-BES under Grant No. DE-SC0008933.

Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII

NASA Astrophysics Data System (ADS)

Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng

2018-06-01

Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.

Multilevel microvibration test for performance predictions of a space optical load platform

NASA Astrophysics Data System (ADS)

Li, Shiqi; Zhang, Heng; Liu, Shiping; Wang, Yue

2018-05-01

This paper presents a framework for the multilevel microvibration analysis and test of a space optical load platform. The test framework is conducted on three levels, including instrument, subsystem, and system level. Disturbance source experimental investigations are performed to evaluate the vibration amplitude and study vibration mechanism. Transfer characteristics of space camera are validated by a subsystem test, which allows the calculation of transfer functions from various disturbance sources to optical performance outputs. In order to identify the influence of the source on the spacecraft performance, a system level microvibration measurement test has been performed on the ground. From the time domain analysis and spectrum analysis of multilevel microvibration tests, we concluded that the disturbance source has a significant effect on its installation position. After transmitted through mechanical links, the residual vibration reduces to a background noise level. In addition, the angular microvibration of the platform jitter is mainly concentrated in the rotation of y-axes. This work is applied to a real practical application involving the high resolution satellite camera system.

The Nonlinear Coupling of Alfven and Lower Hybrid Waves in Space Plasma

NASA Technical Reports Server (NTRS)

Khazanov, George V.

2004-01-01

Space plasmas support a wide variety of waves, and wave-particle interactions as well as wave-wave interactions which are of crucial importance to magnetospheric and ionospheric plasma behavior. The excitation of lower hybrid waves (LHWs) in particular is a widely discussed mechanism of interaction between plasma species in space and is one of the unresolved questions of magnetospheric multi-ion plasmas. It is demonstrated that large-amplitude Alfven waves may generate LHWs in the auroral zone and ring current region and in some cases (particularly in the inner magnetosphere) this serves as the Alfven wave saturation mechanism. We present several examples of observational data which illustrate that the proposed mechanism is a plausible candidate to explain certain classes of LHW generation events in the ionosphere and magnetosphere and demonstrate electron and ion energization involving these processes. We discuss the morphology dynamics and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7 1998 storm period on the global scale. The LHWs were calculated based on a newly developed self-consistent model (Khazanov et. al. 2002) that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

Hybrid Reduced Order Modeling Algorithms for Reactor Physics Calculations

NASA Astrophysics Data System (ADS)

Bang, Youngsuk

Reduced order modeling (ROM) has been recognized as an indispensable approach when the engineering analysis requires many executions of high fidelity simulation codes. Examples of such engineering analyses in nuclear reactor core calculations, representing the focus of this dissertation, include the functionalization of the homogenized few-group cross-sections in terms of the various core conditions, e.g. burn-up, fuel enrichment, temperature, etc. This is done via assembly calculations which are executed many times to generate the required functionalization for use in the downstream core calculations. Other examples are sensitivity analysis used to determine important core attribute variations due to input parameter variations, and uncertainty quantification employed to estimate core attribute uncertainties originating from input parameter uncertainties. ROM constructs a surrogate model with quantifiable accuracy which can replace the original code for subsequent engineering analysis calculations. This is achieved by reducing the effective dimensionality of the input parameter, the state variable, or the output response spaces, by projection onto the so-called active subspaces. Confining the variations to the active subspace allows one to construct an ROM model of reduced complexity which can be solved more efficiently. This dissertation introduces a new algorithm to render reduction with the reduction errors bounded based on a user-defined error tolerance which represents the main challenge of existing ROM techniques. Bounding the error is the key to ensuring that the constructed ROM models are robust for all possible applications. Providing such error bounds represents one of the algorithmic contributions of this dissertation to the ROM state-of-the-art. Recognizing that ROM techniques have been developed to render reduction at different levels, e.g. the input parameter space, the state space, and the response space, this dissertation offers a set of novel hybrid ROM algorithms which can be readily integrated into existing methods and offer higher computational efficiency and defendable accuracy of the reduced models. For example, the snapshots ROM algorithm is hybridized with the range finding algorithm to render reduction in the state space, e.g. the flux in reactor calculations. In another implementation, the perturbation theory used to calculate first order derivatives of responses with respect to parameters is hybridized with a forward sensitivity analysis approach to render reduction in the parameter space. Reduction at the state and parameter spaces can be combined to render further reduction at the interface between different physics codes in a multi-physics model with the accuracy quantified in a similar manner to the single physics case. Although the proposed algorithms are generic in nature, we focus here on radiation transport models used in support of the design and analysis of nuclear reactor cores. In particular, we focus on replacing the traditional assembly calculations by ROM models to facilitate the generation of homogenized cross-sections for downstream core calculations. The implication is that assembly calculations could be done instantaneously therefore precluding the need for the expensive evaluation of the few-group cross-sections for all possible core conditions. Given the generic natures of the algorithms, we make an effort to introduce the material in a general form to allow non-nuclear engineers to benefit from this work.

Prediction of light aircraft interior sound pressure level using the room equation

NASA Technical Reports Server (NTRS)

Atwal, M.; Bernhard, R.

1984-01-01

The room equation is investigated for predicting interior sound level. The method makes use of an acoustic power balance, by equating net power flow into the cabin volume to power dissipated within the cabin using the room equation. The sound power level transmitted through the panels was calculated by multiplying the measured space averaged transmitted intensity for each panel by its surface area. The sound pressure level was obtained by summing the mean square sound pressures radiated from each panel. The data obtained supported the room equation model in predicting the cabin interior sound pressure level.

Calculated electric dipole moment of NiH X2Delta

NASA Technical Reports Server (NTRS)

Walch, S.; Bauschlicher, C. W., Jr.; Langhoff, S. R.

1985-01-01

A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.

Tools for quantifying isotopic niche space and dietary variation at the individual and population level.

USGS Publications Warehouse

Newsome, Seth D.; Yeakel, Justin D.; Wheatley, Patrick V.; Tinker, M. Tim

2012-01-01

Ecologists are increasingly using stable isotope analysis to inform questions about variation in resource and habitat use from the individual to community level. In this study we investigate data sets from 2 California sea otter (Enhydra lutris nereis) populations to illustrate the advantages and potential pitfalls of applying various statistical and quantitative approaches to isotopic data. We have subdivided these tools, or metrics, into 3 categories: IsoSpace metrics, stable isotope mixing models, and DietSpace metrics. IsoSpace metrics are used to quantify the spatial attributes of isotopic data that are typically presented in bivariate (e.g., δ13C versus δ15N) 2-dimensional space. We review IsoSpace metrics currently in use and present a technique by which uncertainty can be included to calculate the convex hull area of consumers or prey, or both. We then apply a Bayesian-based mixing model to quantify the proportion of potential dietary sources to the diet of each sea otter population and compare this to observational foraging data. Finally, we assess individual dietary specialization by comparing a previously published technique, variance components analysis, to 2 novel DietSpace metrics that are based on mixing model output. As the use of stable isotope analysis in ecology continues to grow, the field will need a set of quantitative tools for assessing isotopic variance at the individual to community level. Along with recent advances in Bayesian-based mixing models, we hope that the IsoSpace and DietSpace metrics described here will provide another set of interpretive tools for ecologists.

Does Activity Space Size Influence Physical Activity Levels of Adolescents? - A GPS study of an urban environment.

PubMed

Lee, Nolan C; Voss, Christine; Frazer, Amanda D; Hirsch, Jana A; McKay, Heather A; Winters, Meghan

2016-06-01

Physical activity (PA) is closely linked with child and youth health, and active travel may be a solution to enhancing PA levels. Activity spaces depict the geographic coverage of one's travel. Little is known about activity spaces and PA in adolescents. To explore the relation between adolescent travel (using a spatial measure of activity space size) and daily moderate-to-vigorous PA (MVPA), with a focus on school days. In Fall 2012, we used Global Positioning Systems to manually identify trips and generate activity spaces for each person-day; quantified by area for 39 students (13.8±0.6 years, 38% female) attending high school in urban Downtown Vancouver, Canada. We assessed the association between activity space area and MVPA using multi-level regression. We calculated total, school-day and trip-based MVPA for each valid person-day (accelerometry; ≥ 600 min wear time). On school days, students accrued 68.2 min/day (95% CI 60.4-76.0) of MVPA. Daily activity spaces averaged 2.2 km 2 (95% CI 1.3-3.0). There was no association between activity space size and school-day MVPA. Students accrued 21.8 min/day (95% CI 19.2-24.4) of MVPA during school hours, 19.4 min/day (95% CI 15.1-23.7) during travel, and 28.3 min/day (95% CI 22.3-34.3) elsewhere. School and school travel are important sources of PA in Vancouver adolescents, irrespective of activity space area covered.

Worldsheet scattering in AdS3/CFT2

NASA Astrophysics Data System (ADS)

Sundin, Per; Wulff, Linus

2013-07-01

We confront the recently proposed exact S-matrices for AdS 3/ CFT 2 with direct worldsheet calculations. Utilizing the BMN and Near Flat Space (NFS) expansions for strings on AdS 3 × S 3 × S 3 × S 1 and AdS 3 × S 3 × T 4 we compute both tree-level and one-loop scattering amplitudes. Up to some minor issues we find nice agreement in the tree-level sector. At the one-loop level however we find that certain non-zero tree-level processes, which are not visible in the exact solution, contribute, via the optical theorem, and give an apparent mismatch for certain amplitudes. Furthermore we find that a proposed one-loop modification of the dressing phase correctly reproduces the worldsheet calculation while the standard Hernandez-Lopez phase does not. We also compute several massless to massless processes.

Calculating the Lightning Protection System Downconductors' Grounding Resistance at Launch Complex 39B, Kennedy Space Center

NASA Technical Reports Server (NTRS)

Mata, Carlos T.; Mata, Angel G.

2012-01-01

A new Lightning Protection System (LPS) was designed and built at Launch Complex 39B (LC39B), at the Kennedy Space Center (KSC), Florida, which consists of a catenary wire system (at a height of about 181 meters above ground level) supported by three insulators installed atop three towers in a triangular configuration. Nine downconductors (each about 250 meters long) are connected to the catenary wire system. Each downconductor is connected to a 7.62-meter-radius circular counterpoise conductor with six equally spaced, 6-meter-long vertical grounding rods. Grounding requirements at LC39B call for all underground and aboveground metallic piping, enclosures, raceways, and cable trays, within 7.62 meters of the counterpoise, to be bonded to the counterpoise, which results in a complex interconnected grounding system, given the many metallic piping, raceways, and cable trays that run in multiple directions around LC39B. The complexity of this grounding system makes the fall-of-potential method, which uses multiple metallic rods or stakes, unsuitable for measuring the grounding impedances of the downconductors. To calculate the grounding impedance of the downconductors, an Earth Ground Clamp (EGC) (a stakeless device for measuring grounding impedance) and an Alternative Transient Program (ATP) model of the LPS are used. The EGC is used to measure the loop impedance plus the grounding impedance of each downconductor, and the ATP model is used to calculate the loop impedance of each downconductor circuit. The grounding resistance of the downconductors is then calculated by subtracting the ATP calculated loop impedances from the EGC measurements.

Derivation of Delaware Bay tidal parameters from Space Shuttle photography

NASA Technical Reports Server (NTRS)

Zheng, Quanan; Yan, Xiao-Hai; Klemas, Vic

1993-01-01

The tide-related parameters of the Delaware Bay are derived from Space Shuttle time-series photographs. The water areas in the bay are measured from interpretation maps of the photographs with a CALCOMP 9100 digitizer and ERDAS Image Processing System. The corresponding tidal levels are calculated using the exposure time annotated on the photographs. From these data, an approximate function relating the water area to the tidal level at a reference point is determined. Based on the function, the water areas of the Delaware Bay at mean high water (MHW) and mean low water (MLW), below 0 m, and for the tidal zone are inferred. With MHW and MLW areas and the mean tidal range, we calculate the tidal influx of the Delaware Bay, which is 2.76 x 10 exp 9 cu m. The velocity of flood tide at the bay mouth is determined using the tidal flux and an integral of the velocity distribution function at the cross section between Cape Henlopen and Cape May. The result is 132 cm/s, which compares well with the data on tidal current charts.

Structure analysis for hole-nuclei close to 132Sn by a large-scale shell-model calculation

NASA Astrophysics Data System (ADS)

Wang, Han-Kui; Sun, Yang; Jin, Hua; Kaneko, Kazunari; Tazaki, Shigeru

2013-11-01

The structure of neutron-rich nuclei with a few holes in respect of the doubly magic nucleus 132Sn is investigated by means of large-scale shell-model calculations. For a considerably large model space, including orbitals allowing both neutron and proton core excitations, an effective interaction for the extended pairing-plus-quadrupole model with monopole corrections is tested through detailed comparison between the calculation and experimental data. By using the experimental energy of the core-excited 21/2+ level in 131In as a benchmark, monopole corrections are determined that describe the size of the neutron N=82 shell gap. The level spectra, up to 5 MeV of excitation in 131In, 131Sn, 130In, 130Cd, and 130Sn, are well described and clearly explained by couplings of single-hole orbitals and by core excitations.

[Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis.

PubMed

Gourlaouen, Christophe; Piquemal, Jean-Philip; Parisel, Olivier

2006-05-07

Within the scope of studying the molecular implications of the Pb(2+) cation in environmental and polluting processes, this paper reports Hartree-Fock and density functional theory (B3LYP) four-component relativistic calculations using an all-electron basis set applied to [Pb(H(2)O)](2+) and [Pb(OH)](+), two complexes expected to be found in the terrestrial atmosphere. It is shown that full-relativistic calculations validate the use of scalar relativistic approaches within the framework of density functional theory. [Pb(H(2)O)](2+) is found C(2v) at any level of calculations whereas [Pb(OH)](+) can be found bent or linear depending of the computational methodology used. When C(s) is found the barrier to inversion through the C(infinityv) structure is very low, and can be overcome at high enough temperature, making the molecule floppy. In order to get a better understanding of the bonding occurring between the Pb(2+) cation and the H(2)O and OH(-) ligands, natural bond orbital and atoms-in-molecule calculations have been performed. These approaches are supplemented by a topological analysis of the electron localization function. Finally, the description of these complexes is refined using constrained-space orbital variation complexation energy decompositions.

[Comparison of two algorithms for development of design space-overlapping method and probability-based method].

PubMed

Shao, Jing-Yuan; Qu, Hai-Bin; Gong, Xing-Chu

2018-05-01

In this work, two algorithms (overlapping method and the probability-based method) for design space calculation were compared by using the data collected from extraction process of Codonopsis Radix as an example. In the probability-based method, experimental error was simulated to calculate the probability of reaching the standard. The effects of several parameters on the calculated design space were studied, including simulation number, step length, and the acceptable probability threshold. For the extraction process of Codonopsis Radix, 10 000 times of simulation and 0.02 for the calculation step length can lead to a satisfactory design space. In general, the overlapping method is easy to understand, and can be realized by several kinds of commercial software without coding programs, but the reliability of the process evaluation indexes when operating in the design space is not indicated. Probability-based method is complex in calculation, but can provide the reliability to ensure that the process indexes can reach the standard within the acceptable probability threshold. In addition, there is no probability mutation in the edge of design space by probability-based method. Therefore, probability-based method is recommended for design space calculation. Copyright© by the Chinese Pharmaceutical Association.

Novel Image Encryption Scheme Based on Chebyshev Polynomial and Duffing Map

PubMed Central

2014-01-01

We present a novel image encryption algorithm using Chebyshev polynomial based on permutation and substitution and Duffing map based on substitution. Comprehensive security analysis has been performed on the designed scheme using key space analysis, visual testing, histogram analysis, information entropy calculation, correlation coefficient analysis, differential analysis, key sensitivity test, and speed test. The study demonstrates that the proposed image encryption algorithm shows advantages of more than 10113 key space and desirable level of security based on the good statistical results and theoretical arguments. PMID:25143970

All the nonadiabatic (J=0) bound states of NO{sub 2}

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

Salzgeber, R.F.; Mandelshtam, V.A.; Schlier, C.

1999-02-01

We calculated all 3170 A{sub 1} and B{sub 2} (J=0) vibronic bound states of the coupled electronic ground ({tilde X}&hthinsp;{sup 2}A{sub 1}) and the first excited ({tilde A}&hthinsp;{sup 2}B{sub 2}) surfaces of NO{sub 2}, using a modification of the {ital ab initio} potentials of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated from a DVR Hamiltonian in Radau coordinates. The rms error of the eigenenergies is about 2.5 cm{sup {minus}1}, corresponding to a relative error of 10{sup {minus}4} near the dissociation energy. The resultsmore » are compared with the adiabatic and diabatic levels calculated from the same surfaces, with experimental data, and with some approximations for the number of states function N(E). The experimental levels are reproduced fairly well up to an energy of 12&hthinsp;000 cm{sup {minus}1} above the potential minimum while the total number of bound levels agrees to within 2{percent} with that calculated from the phase space volume. {copyright} {ital 1999 American Institute of Physics.}« less

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

NASA Astrophysics Data System (ADS)

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

1997-09-01

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

PbSnTe:In compound: Electron capture levels, galvanomagnetic properties, and THz sensitivity

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

Ishchenko, D. V., E-mail: miracle4348@gmail.com; Klimov, A. E.; Shumsky, V. N.

A model of the Pb{sub 1–x}Sn{sub x}Te:In compound, based on concepts of the theory of disordered systems is considered. The temperature dependences of the Fermi-level position and carrier concentration are calculated depending on the indium doping level and are compared with experimental data. The transient current–voltage characteristics are calculated in the mode of injection from the contact and current limitation by space charge at various voltage-variation rates. The data obtained are compared with the experiments. It is demonstrated that the shape of the characteristics is controlled by the parameters of electron capture at localized states. Photocurrent relaxation in a magneticmore » field is studied, and the mechanism of such relaxation is discussed under the assumption of the magnetic freezing of carriers.« less

Calculations of kaonic nuclei based on chiral meson-baryon amplitudes

NASA Astrophysics Data System (ADS)

Gazda, Daniel; Mareš, Jiří

2013-09-01

In-medium KbarN scattering amplitudes developed within a chirally motivated coupled-channel model are used to construct K- nuclear potentials for calculations of K- nuclear quasi-bound states. Self-consistent evaluations yield K- potential depths -Re VK(ρ0) of order 100 MeV. Dynamical polarization effects and two-nucleon KbarNN→YN absorption modes are discussed. The widths ΓK of allK- nuclear quasi-bound states are comparable or even larger than the corresponding binding energies BK, exceeding considerably the energy level spacing.

Large-scale shell-model calculations for 32-39P isotopes

NASA Astrophysics Data System (ADS)

Srivastava, P. C.; Hirsch, J. G.; Ermamatov, M. J.; Kota, V. K. B.

2012-10-01

In this work, the structure of 32-39P isotopes is described in the framework of stateof-the-art large-scale shell-model calculations, employing the code ANTOINE with three modern effective interactions: SDPF-U, SDPF-NR and the extended pairing plus quadrupole-quadrupoletype forces with inclusion of monopole interaction (EPQQM). Protons are restricted to fill the sd shell, while neutrons are active in the sd - pf valence space. Results for positive and negative level energies and electromagnetic observables are compared with the available experimental data.

An Update of Recent Phits Code

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Sato, Tatsuhiko; Niita, Koji; Iwase, Hiroshi; Iwamoto, Yosuke; Matsuda, Norihiro; Nakashima, Hiroshi; Sakamoto, Yukio; Gustafsson, Katarina; Mancusi, Davide

We will first present the current status of the General-Purpose Particle and Heavy-Ion Transport code System (PHITS). In particular, we will describe benchmarking of calculated cross sections against measurements; we will introduce a relativistically covariant version of JQMD, called R- JQMD, that features an improved ground-state initialization algorithm, and we will show heavyion charge-changing cross sections simulated with R-JQMD and compare them to experimental data and to results predicted by the JQMD model. We will also show calculations of dose received by aircrews and personnel in space from cosmic radiation. In recent years, many countries have issued regulations or recommendations to set annual dose limitations for aircrews. Since estimation of cosmic-ray spectra in the atmosphere is an essential issue for the evaluation of aviation doses we have calculated these spectra using PHITS. The accuracy of the simulation, which has well been verified by experimental data taken under various conditions, will be presented together with a software called EXPACS-V, that can visualize the cosmic-ray dose rates at ground level or at a certain altitude on the map of Google Earth, using the PHITS based Analytical Radiation Model in the Atmosphere (PARMA). PARMA can instantaneously calculate the cosmic-ray spectra anywhere in the world by specifying the atmospheric depth, the vertical cut-off rigidity and the force-field potential. For the purpose of examining the applicability of PHITS to the shielding design in space, the absorbed doses in a tissue equivalent water phantom inside an imaginary space vessel has been estimated for different shielding materials of different thicknesses. The results confirm previous results which indicate that PHITS is a suitable tool when performing shielding design studies of spacecrafts. Finally we have used PHITS for the calculations of depth-dose distributions in MATROSHKA, which is an ESA project dedicated to determining the radiation load on astronauts within and outside the International Space Station (ISS).

A practical approach for calculating the settlement and storage capacity of landfills based on the space and time discretization of the landfilling process.

PubMed

Gao, Wu; Xu, Wenjie; Bian, Xuecheng; Chen, Yunmin

2017-11-01

The settlement of any position of the municipal solid waste (MSW) body during the landfilling process and after its closure has effects on the integrity of the internal structure and storage capacity of the landfill. This paper proposes a practical approach for calculating the settlement and storage capacity of landfills based on the space and time discretization of the landfilling process. The MSW body in the landfill was divided into independent column units, and the filling process of each column unit was determined by a simplified complete landfilling process. The settlement of a position in the landfill was calculated with the compression of each MSW layer in every column unit. Then, the simultaneous settlement of all the column units was integrated to obtain the settlement of the landfill and storage capacity of all the column units; this allowed to obtain the storage capacity of the landfill based on the layer-wise summation method. When the compression of each MSW layer was calculated, the effects of the fluctuation of the main leachate level and variation in the unit weight of the MSW on the overburdened effective stress were taken into consideration by introducing the main leachate level's proportion and the unit weight and buried depth curve. This approach is especially significant for MSW with a high kitchen waste content and landfills in developing countries. The stress-biodegradation compression model was used to calculate the compression of each MSW layer. A software program, Settlement and Storage Capacity Calculation System for Landfills, was developed by integrating the space and time discretization of the landfilling process and the settlement and storage capacity algorithms. The landfilling process of the phase IV of Shanghai Laogang Landfill was simulated using this software. The maximum geometric volume of the landfill error between the calculated and measured values is only 2.02%, and the accumulated filling weight error between the calculated value and measured value is less than 5%. These results show that this approach is practical for satisfactorily and reliably calculating the settlement and storage capacity. In addition, the development of the elevation lines in the landfill sections created with the software demonstrates that the optimization of the design of the structures should be based on the settlement of the landfill. Since this practical approach can reasonably calculate the storage capacity of landfills and efficiently provide the development of the settlement of each landfilling stage, it can be used for the optimizations of landfilling schemes and structural designs. Copyright © 2017 Elsevier Ltd. All rights reserved.

47 CFR 1.1418 - Use of presumptions in calculating the space factor.

Code of Federal Regulations, 2012 CFR

2012-10-01

... calculating the space factor. With respect to the formulas referenced in § 1.1409(e)(1) and § 1.1409(e)(2), the space occupied by an attachment is presumed to be one (1) foot. The amount of usable space is...

Radio emission in Mercury magnetosphere

NASA Astrophysics Data System (ADS)

Varela, J.; Reville, V.; Brun, A. S.; Pantellini, F.; Zarka, P.

2016-10-01

Context. Active stars possess magnetized wind that has a direct impact on planets that can lead to radio emission. Mercury is a good test case to study the effect of the solar wind and interplanetary magnetic field (IMF) on radio emission driven in the planet magnetosphere. Such studies could be used as proxies to characterize the magnetic field topology and intensity of exoplanets. Aims: The aim of this study is to quantify the radio emission in the Hermean magnetosphere. Methods: We use the magnetohydrodynamic code PLUTO in spherical coordinates with an axisymmetric multipolar expansion for the Hermean magnetic field, to analyze the effect of the IMF orientation and intensity, as well as the hydrodynamic parameters of the solar wind (velocity, density and temperature), on the net power dissipated on the Hermean day and night side. We apply the formalism derived by Zarka et al. (2001, Astrophys. Space Sci., 277, 293), Zarka (2007, Planet. Space Sci., 55, 598) to infer the radio emission level from the net dissipated power. We perform a set of simulations with different hydrodynamic parameters of the solar wind, IMF orientations and intensities, that allow us to calculate the dissipated power distribution and infer the existence of radio emission hot spots on the planet day side, and to calculate the integrated radio emission of the Hermean magnetosphere. Results: The obtained radio emission distribution of dissipated power is determined by the IMF orientation (associated with the reconnection regions in the magnetosphere), although the radio emission strength is dependent on the IMF intensity and solar wind hydro parameters. The calculated total radio emission level is in agreement with the one estimated in Zarka et al. (2001, Astrophys. Space Sci., 277, 293) , between 5 × 105 and 2 × 106 W.

The biological effects of space radiation during long stays in space.

PubMed

Ohnishi, Ken; Ohnishi, Takeo

2004-12-01

Many space experiments are scheduled for the International Space Station (ISS). Completion of the ISS will soon become a reality. Astronauts will be exposed to low-level background components from space radiation including heavy ions and other high-linear energy transfer (LET) radiation. For long-term stay in space, we have to protect human health from space radiation. At the same time, we should recognize the maximum permissible doses of space radiation. In recent years, physical monitoring of space radiation has detected about 1 mSv per day. This value is almost 150 times higher than that on the surface of the Earth. However, the direct effects of space radiation on human health are currently unknown. Therefore, it is important to measure biological dosimetry to calculate relative biological effectiveness (RBE) for human health during long-term flight. The RBE is possibly modified by microgravity. In order to understand the exact RBE and any interaction with microgravity, the ISS centrifugation system will be a critical tool, and it is hoped that this system will be in operation as soon as possible.

46 CFR 174.090 - Permeability of spaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Permeability of spaces. 174.090 Section 174.090 Shipping... Permeability of spaces. When doing the calculations required in § 174.065— (a) The permeability of a floodable space, other than a machinery space, must be as listed in Table 174.090; and (b) Calculations in which a...

46 CFR 174.090 - Permeability of spaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Permeability of spaces. 174.090 Section 174.090 Shipping... Permeability of spaces. When doing the calculations required in § 174.065— (a) The permeability of a floodable space, other than a machinery space, must be as listed in Table 174.090; and (b) Calculations in which a...

46 CFR 174.090 - Permeability of spaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Permeability of spaces. 174.090 Section 174.090 Shipping... Permeability of spaces. When doing the calculations required in § 174.065— (a) The permeability of a floodable space, other than a machinery space, must be as listed in Table 174.090; and (b) Calculations in which a...

46 CFR 174.090 - Permeability of spaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Permeability of spaces. 174.090 Section 174.090 Shipping... Permeability of spaces. When doing the calculations required in § 174.065— (a) The permeability of a floodable space, other than a machinery space, must be as listed in Table 174.090; and (b) Calculations in which a...

46 CFR 174.090 - Permeability of spaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Permeability of spaces. 174.090 Section 174.090 Shipping... Permeability of spaces. When doing the calculations required in § 174.065— (a) The permeability of a floodable space, other than a machinery space, must be as listed in Table 174.090; and (b) Calculations in which a...

CFD Multiphysics Tool

NASA Technical Reports Server (NTRS)

Perrell, Eric R.

2005-01-01

The recent bold initiatives to expand the human presence in space require innovative approaches to the design of propulsion systems whose underlying technology is not yet mature. The space propulsion community has identified a number of candidate concepts. A short list includes solar sails, high-energy-density chemical propellants, electric and electromagnetic accelerators, solar-thermal and nuclear-thermal expanders. For each of these, the underlying physics are relatively well understood. One could easily cite authoritative texts, addressing both the governing equations, and practical solution methods for, e.g. electromagnetic fields, heat transfer, radiation, thermophysics, structural dynamics, particulate kinematics, nuclear energy, power conversion, and fluid dynamics. One could also easily cite scholarly works in which complete equation sets for any one of these physical processes have been accurately solved relative to complex engineered systems. The Advanced Concepts and Analysis Office (ACAO), Space Transportation Directorate, NASA Marshall Space Flight Center, has recently released the first alpha version of a set of computer utilities for performing the applicable physical analyses relative to candidate deep-space propulsion systems such as those listed above. PARSEC, Preliminary Analysis of Revolutionary in-Space Engineering Concepts, enables rapid iterative calculations using several physics tools developed in-house. A complete cycle of the entire tool set takes about twenty minutes. PARSEC is a level-zero/level-one design tool. For PARSEC s proof-of-concept, and preliminary design decision-making, assumptions that significantly simplify the governing equation sets are necessary. To proceed to level-two, one wishes to retain modeling of the underlying physics as close as practical to known applicable first principles. This report describes results of collaboration between ACAO, and Embry-Riddle Aeronautical University (ERAU), to begin building a set of level-two design tools for PARSEC. The "CFD Multiphysics Tool" will be the propulsive element of the tool set. The name acknowledges that space propulsion performance assessment is primarily a fluid mechanics problem. At the core of the CFD Multiphysics Tool is an open-source CFD code, HYP, under development at ERAU. ERAU is renowned for its undergraduate degree program in Aerospace Engineering the largest in the nation. The strength of the program is its applications-oriented curriculum, which culminates in one of three two-course Engineering Design sequences: Aerospace Propulsion, Spacecraft, or Aircraft. This same philosophy applies to the HYP Project, albeit with fluid physics modeling commensurate with graduate research. HYP s purpose, like the Multiphysics Tool s, is to enable calculations of real (three-dimensional; geometrically complex; intended for hardware development) applications of high speed and propulsive fluid flows.

Neighbourhood access to open spaces and the physical activity of residents: a national study.

PubMed

Witten, Karen; Hiscock, Rosemary; Pearce, Jamie; Blakely, Tony

2008-09-01

Increasing population levels of physical activity is high on the health agenda in many countries. There is some evidence that neighbourhood access to public open space can increase physical activity by providing easier and more direct access to opportunities for exercise. This national study examines the relationship between travel time access to parks and beaches, BMI and physical activity in New Zealand neighbourhoods. Access to parks and beaches, measured in minutes taken by a car, was calculated for 38,350 neighbourhoods nationally using Geographic Information Systems. Multilevel regression analyses were used to establish the significance of access to these recreational amenities as a predictor of BMI, and levels of physical activity and sedentary behaviour in the 12,529 participants, living in 1178 neighbourhoods, of the New Zealand Health Survey 2002/3. Neighbourhood access to parks was not associated with BMI, sedentary behaviour or physical activity, after controlling for individual-level socio-economic variables, and neighbourhood-level deprivation and urban/rural status. There was some evidence of a relationship between beach access and BMI and physical activity in the expected direction. This study found little evidence of an association between locational access to open spaces and physical activity.

Evaluation of a multi-point method for determining acoustic impedance

NASA Technical Reports Server (NTRS)

Jones, Michael G.; Parrott, Tony L.

1988-01-01

An investigation was conducted to explore potential improvements provided by a Multi-Point Method (MPM) over the Standing Wave Method (SWM) and Two-Microphone Method (TMM) for determining acoustic impedance. A wave propagation model was developed to model the standing wave pattern in an impedance tube. The acoustic impedance of a test specimen was calculated from a best fit of this standing wave pattern to pressure measurements obtained along the impedance tube centerline. Three measurement spacing distributions were examined: uniform, random, and selective. Calculated standing wave patterns match the point pressure measurement distributions with good agreement for a reflection factor magnitude range of 0.004 to 0.999. Comparisons of results using 2, 3, 6, and 18 measurement points showed that the most consistent results are obtained when using at least 6 evenly spaced pressure measurements per half-wavelength. Also, data were acquired with broadband noise added to the discrete frequency noise and impedances were calculated using the MPM and TMM algorithms. The results indicate that the MPM will be superior to the TMM in the presence of significant broadband noise levels associated with mean flow.

Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides

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

Doyle, Andrew D.; Bajdich, Michal; Vojvodic, Aleksandra

The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both onmore » doping and interlayer spacing, and our results are generally congruent with available experimental data. In conclusion, these results suggest that such interlayer “bulk” sites may contribute to measured OER activity for both the pure and Fe-doped NiOOH catalysts.« less

Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides

DOE PAGES

Doyle, Andrew D.; Bajdich, Michal; Vojvodic, Aleksandra

2017-04-07

The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both onmore » doping and interlayer spacing, and our results are generally congruent with available experimental data. In conclusion, these results suggest that such interlayer “bulk” sites may contribute to measured OER activity for both the pure and Fe-doped NiOOH catalysts.« less

High spin structure and intruder configurations in 31P

NASA Astrophysics Data System (ADS)

Ionescu-Bujor, M.; Iordachescu, A.; Napoli, D. R.; Lenzi, S. M.; Mărginean, N.; Otsuka, T.; Utsuno, Y.; Ribas, R. V.; Axiotis, M.; Bazzacco, D.; Bizzeti-Sona, A. M.; Bizzeti, P. G.; Brandolini, F.; Bucurescu, D.; Cardona, M. A.; De Angelis, G.; De Poli, M.; Della Vedova, F.; Farnea, E.; Gadea, A.; Hojman, D.; Kalfas, C. A.; Kröll, Th.; Lunardi, S.; Martínez, T.; Mason, P.; Pavan, P.; Quintana, B.; Alvarez, C. Rossi; Ur, C. A.; Vlastou, R.; Zilio, S.

2006-02-01

The nucleus 31P has been studied in the 24Mg(16O,2αp) reaction with a 70-MeV 16O beam. A complex level scheme extended up to spins 17/2+ and 15/2-, on positive and negative parity, respectively, has been established. Lifetimes for the new states have been investigated by the Doppler shift attenuation method. Two shell-model calculations have been performed to describe the experimental data, one by using the code ANTOINE in a valence space restricted to the sd shell, and the other by applying the Monte Carlo shell model in a valence space including the sd-fp shells. The latter calculation indicates that intruder excitations, involving the promotion of a T=0 proton-neutron pair to the fp shell, play a dominant role in the structure of the positive-parity high-spin states of 31P.

Model for Cumulative Solar Heavy Ion Energy and LET Spectra

NASA Technical Reports Server (NTRS)

Xapsos, Mike; Barth, Janet; Stauffer, Craig; Jordan, Tom; Mewaldt, Richard

2007-01-01

A probabilistic model of cumulative solar heavy ion energy and lineary energy transfer (LET) spectra is developed for spacecraft design applications. Spectra are given as a function of confidence level, mission time period during solar maximum and shielding thickness. It is shown that long-term solar heavy ion fluxes exceed galactic cosmic ray fluxes during solar maximum for shielding levels of interest. Cumulative solar heavy ion fluences should therefore be accounted for in single event effects rate calculations and in the planning of space missions.

Model Calculations with Excited Nuclear Fragmentations and Implications of Current GCR Spectra

NASA Astrophysics Data System (ADS)

Saganti, Premkumar

As a result of the fragmentation process in nuclei, energy from the excited states may also contribute to the radiation damage on the cell structure. Radiation induced damage to the human body from the excited states of oxygen and several other nuclei and its fragments are of a concern in the context of the measured abundance of the current galactic cosmic rays (GCR) environment. Nuclear Shell model based calculations of the Selective-Core (Saganti-Cucinotta) approach are being expanded for O-16 nuclei fragments into N-15 with a proton knockout and O-15 with a neutron knockout are very promising. In our on going expansions of these nuclear fragmentation model calculations and assessments, we present some of the prominent nuclei interactions from a total of 190 isotopes that were identified for the current model expansion based on the Quantum Multiple Scattering Fragmentation Model (QMSFRG) of Cucinotta. Radiation transport model calculations with the implementation of these energy level spectral characteristics are expected to enhance the understanding of radiation damage at the cellular level. Implications of these excited energy spectral calculations in the assessment of radiation damage to the human body may provide enhanced understanding of the space radiation risk assessment.

Life-space mobility in Parkinson's disease: Associations with motor and non-motor symptoms.

PubMed

Rantakokko, Merja; Iwarsson, Susanne; Slaug, Björn; Nilsson, Maria H

2018-04-10

To describe life-space mobility and explore associations of motor and non-motor symptoms with life-space mobility in people with Parkinson's disease (PD). 164 community-dwelling persons with PD (mean age 71.6 years, 64.6% men) received a postal survey and a subsequent home visit. Motor assessments included perceived walking difficulties (Walk-12G), mobility (Timed Up and Go test), motor symptoms (UPDRS-III) and freezing of gait (item 3, FOG-Qsa). Non-motor symptoms included depressive symptoms (GDS-15), pain, fatigue (NHP-EN) and global cognition (MoCA). Life-space mobility was assessed with the life-space assessment (LSA). Calculations included composite score (range 0-120; higher indicating better life-space mobility), independent life-space (range 0-5), assisted life-space (range 0-5), and maximal life-space (range 0-5). Associations were analyzed with linear regression models, adjusted for age, sex, and PD severity (Hoehn and Yahr). Mean life-space mobility score was 72.3 (SD 28.8). Almost all participants (90 %) reached the highest life-space level (beyond town). Half of these reached this level independently, while one-third were unable to move outside their bedroom without assistive devices or personal help. When adjusted for confounders, depressive symptoms, pain, and perceived walking difficulties was negatively associated with life-space mobility. In the multivariable model, only perceived walking difficulties was associated with life-space mobility. Our findings indicate that perceived walking difficulties should be targeted to maintain or improve life-space mobility in people with PD. Depressive symptoms and pain may also merit consideration. More research is needed to elucidate the role of environmental and personal factors for life-space mobility in PD.

Variance Analysis of Unevenly Spaced Time Series Data

NASA Technical Reports Server (NTRS)

Hackman, Christine; Parker, Thomas E.

1996-01-01

We have investigated the effect of uneven data spacing on the computation of delta (sub chi)(gamma). Evenly spaced simulated data sets were generated for noise processes ranging from white phase modulation (PM) to random walk frequency modulation (FM). Delta(sub chi)(gamma) was then calculated for each noise type. Data were subsequently removed from each simulated data set using typical two-way satellite time and frequency transfer (TWSTFT) data patterns to create two unevenly spaced sets with average intervals of 2.8 and 3.6 days. Delta(sub chi)(gamma) was then calculated for each sparse data set using two different approaches. First the missing data points were replaced by linear interpolation and delta (sub chi)(gamma) calculated from this now full data set. The second approach ignored the fact that the data were unevenly spaced and calculated delta(sub chi)(gamma) as if the data were equally spaced with average spacing of 2.8 or 3.6 days. Both approaches have advantages and disadvantages, and techniques are presented for correcting errors caused by uneven data spacing in typical TWSTFT data sets.

Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space.

PubMed

Dawes, Richard; Passalacqua, Alessio; Wagner, Albert F; Sewell, Thomas D; Minkoff, Michael; Thompson, Donald L

2009-04-14

We develop two approaches for growing a fitted potential energy surface (PES) by the interpolating moving least-squares (IMLS) technique using classical trajectories. We illustrate both approaches by calculating nitrous acid (HONO) cis-->trans isomerization trajectories under the control of ab initio forces from low-level HF/cc-pVDZ electronic structure calculations. In this illustrative example, as few as 300 ab initio energy/gradient calculations are required to converge the isomerization rate constant at a fixed energy to approximately 10%. Neither approach requires any preliminary electronic structure calculations or initial approximate representation of the PES (beyond information required for trajectory initial conditions). Hessians are not required. Both approaches rely on the fitting error estimation properties of IMLS fits. The first approach, called IMLS-accelerated direct dynamics, propagates individual trajectories directly with no preliminary exploratory trajectories. The PES is grown "on the fly" with the computation of new ab initio data only when a fitting error estimate exceeds a prescribed tight tolerance. The second approach, called dynamics-driven IMLS fitting, uses relatively inexpensive exploratory trajectories to both determine and fit the dynamically accessible configuration space. Once exploratory trajectories no longer find configurations with fitting error estimates higher than the designated accuracy, the IMLS fit is considered to be complete and usable in classical trajectory calculations or other applications.

Study of Topological Effects Concerning the Lowest A″ and the Three A' States for the CO2(+) Ion.

PubMed

Dhindhwal, Vikash; Baer, Michael; Sathyamurthy, N

2016-05-19

A study of the topological effects, viz., the Jahn-Teller (JT) and Renner-Teller (RT) effects, in CO2(+) has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state-averaged CASSCF level using the cc-pVTZ basis set for the lowest three A' states and one A″ state along a circular contour. Using the NACTs, the privileged adiabatic-to-diabatic transformation (ADT) angles (γ12) for 1A' and 2A' states of CO2(+) have been calculated along various circular contours. Employing one of the oxygen atoms as the test particle exposed two conical intersections (ci) located on each side of the CO diatom. The main purpose of this study is to explore the possibility of forming reliable diabatic potential energy surfaces for this system. Success in achieving this goal is guaranteed by the ability to calculate quantized privileged ADT angles along closed contours covering large regions in configuration space (see, e.g., J. Phys. Chem. A 2014 , 118 , 6361 ). The calculations were carried out for two and three JT states. In most cases very nice quantization has been achieved although the calculations were frequently done, as required, for large regions in configuration space (sometimes ≥18 Å(2)). In one case, for which the quantization was not gratifying, the inclusion of the RT effect modified it considerably.

Simulation analysis of impulse characteristics of space debris irradiated by multi-pulse laser

NASA Astrophysics Data System (ADS)

Lin, Zhengguo; Jin, Xing; Chang, Hao; You, Xiangyu

2018-02-01

Cleaning space debris with laser is a hot topic in the field of space security research. Impulse characteristics are the basis of cleaning space debris with laser. In order to study the impulse characteristics of rotating irregular space debris irradiated by multi-pulse laser, the impulse calculation method of rotating space debris irradiated by multi-pulse laser is established based on the area matrix method. The calculation method of impulse and impulsive moment under multi-pulse irradiation is given. The calculation process of total impulse under multi-pulse irradiation is analyzed. With a typical non-planar space debris (cube) as example, the impulse characteristics of space debris irradiated by multi-pulse laser are simulated and analyzed. The effects of initial angular velocity, spot size and pulse frequency on impulse characteristics are investigated.

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals formore » the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.« less

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

DOE PAGES

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; ...

2017-11-14

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals formore » the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.« less

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

NASA Astrophysics Data System (ADS)

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; Gagliardi, Laura; de Jong, Wibe A.

2017-11-01

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals for the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. The chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.

Navigating aerial transects with a laptop computer

USGS Publications Warehouse

Anthony, R. Michael; Stehn, R.A.

1994-01-01

SUMMARY: A comparison is made of different methods of determining size of home range from grid trapping data. Studies of artificial populations show that a boundary strip method of measuring area and an adjusted range length give sizes closer to the true range than do minimum area or observed range length methods. In simulated trapping of artificial populations, the known range size increases with successive captures until a level is reached that approximates the true range. The same general pattern is followed whether traps are visited at random or traps nearer the center of the range are favored; but when central traps are favored the curve levels more slowly. Range size is revealed with fewer captures when traps are far apart than when they are close together. The curve levels more slowly for oblong ranges than for circular ranges of the same area. Fewer captures are required to determine range length than to determine range area. Other examples of simulated trapping in artificial populations are used to provide measurements of distances from the center of activity and distances between successive captures. These are compared with similar measurements taken from Peromyscus trapping data. The similarity of range sizes found in certain field comparisons of area trapping, colored scat collections, and trailing is cited. A comparison of home range data obtained by area trapping and nest box studies is discussed. It is shown that when traps are set too far apart to include two or more in the range of each animal, calculation of average range size gives biased results. The smaller ranges are not expressed and cannot be included in the averages. The result is that range estimates are smaller at closer spacings and greater at wider spacings, purely as a result of these erroneous calculations and not reflecting any varying behavior of the animals. The problem of variation in apparent home range with variation in trap spacing is considered further by trapping in an artificial population. It is found that trap spacing can alter the apparent size of range even when biological factors are excluded and trap visiting is random. The desirability of excluding travels outside the normal range from home range calculations is discussed. Effects of varying the trapping plan by setting alternate rows of traps, or setting two traps per site, are discussed briefly.

A comparison of certain methods of measuring ranges of small mammals

USGS Publications Warehouse

Stickel, L.F.

1954-01-01

SUMMARY: A comparison is made of different methods of determining size of home range from grid trapping data. Studies of artificial populations show that a boundary strip method of measuring area and an adjusted range length give sizes closer to the true range than do minimum area or observed range length methods. In simulated trapping of artificial populations, the known range size increases with successive captures until a level is reached that approximates the true range. The same general pattern is followed whether traps are visited at random or traps nearer the center of the range are favored; but when central traps are favored the curve levels more slowly. Range size is revealed with fewer captures when traps are far apart than when they are close together. The curve levels more slowly for oblong ranges than for circular ranges of the same area. Fewer captures are required to determine range length than to determine range area. Other examples of simulated trapping in artificial populations are used to provide measurements of distances from the center of activity and distances between successive captures. These are compared with similar measurements taken from Peromyscus trapping data. The similarity of range sizes found in certain field comparisons of area trapping, colored scat collections, and trailing is cited. A comparison of home range data obtained by area trapping and nest box studies is discussed. It is shown that when traps are set too far apart to include two or more in the range of each animal, calculation of average range size gives biased results. The smaller ranges are not expressed and cannot be included in the averages. The result is that range estimates are smaller at closer spacings and greater at wider spacings, purely as a result of these erroneous calculations and not reflecting any varying behavior of the animals. The problem of variation in apparent home range with variation in trap spacing is considered further by trapping in an artificial population. It is found that trap spacing can alter the apparent size of range even when biological factors are excluded and trap visiting is random. The desirability of excluding travels outside the normal range from home range calculations is discussed. Effects of varying the trapping plan by setting alternate rows of traps, or setting two traps per site, are discussed briefly.

Effects of Distant Green Space on Physical Activity in Sydney, Australia.

PubMed

Chong, Shanley; Byun, Roy; Mazumdar, Soumya; Bauman, Adrian; Jalaludin, Bin

2017-01-01

The aim was to investigate the association between distant green space and physical activity modified by local green space. Information about physical activity, demographic and socioeconomic background at the individual level was extracted from the New South Wales Population Health Survey. The proportion of a postcode that was parkland was used as a proxy measure for access to parklands and was calculated for each individual. There was a significant relationship between distant green space and engaging in moderate-to-vigorous physical activity (MVPA) at least once a week. No significant relationship was found between adequate physical activity and distant green space. No significant relationships were found between adequate physical activity, engaging in MVPA, and local green space. However, if respondents lived in greater local green space (≥25%), there was a significant relationship between engaging in MVPA at least once a week and distance green space of ≥20%. This study highlights the important effect of distant green space on physical activity. Our findings also suggest that moderate size of local green space together with moderate size of distant green space are important levers for participation of physical activity.

A Parametric Approach to Numerical Modeling of TKR Contact Forces

PubMed Central

Lundberg, Hannah J.; Foucher, Kharma C.; Wimmer, Markus A.

2009-01-01

In vivo knee contact forces are difficult to determine using numerical methods because there are more unknown forces than equilibrium equations available. We developed parametric methods for computing contact forces across the knee joint during the stance phase of level walking. Three-dimensional contact forces were calculated at two points of contact between the tibia and the femur, one on the lateral aspect of the tibial plateau, and one on the medial side. Muscle activations were parametrically varied over their physiologic range resulting in a solution space of contact forces. The obtained solution space was reasonably small and the resulting force pattern compared well to a previous model from the literature for kinematics and external kinetics from the same patient. Peak forces of the parametric model and the previous model were similar for the first half of the stance phase, but differed for the second half. The previous model did not take into account the transverse external moment about the knee and could not calculate muscle activation levels. Ultimately, the parametric model will result in more accurate contact force inputs for total knee simulators, as current inputs are not generally based on kinematics and kinetics inputs from TKR patients. PMID:19155015

Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV

NASA Astrophysics Data System (ADS)

Singh, Narendra; Aggarwal, Sunny

2018-03-01

We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.

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

Rosales-Zarate, Laura E. C.; Drummond, P. D.

We calculate the quantum Renyi entropy in a phase-space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate the entropy from sampled phase-space distributions in normally ordered representations, although this is not possible for all quantum states. We give an example of the use of this method in an exactly soluble thermal case. The quantum entropy cannot be calculated at all using sampling methods in classical symmetric (Wigner) or antinormally ordered (Husimi) phase spaces, due to inner-product divergences. Themore » preferred method is to use generalized Gaussian phase-space methods, which utilize a distribution over stochastic Green's functions. We illustrate this approach by calculating the reduced entropy and entanglement of bosonic or fermionic modes coupled to a time-evolving, non-Markovian reservoir.« less

Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials.

PubMed

Rocha, C G; Rocha, A R; Venezuela, P; Garcia, J H; Ferreira, M S

2018-06-19

Modern electronic structure calculations are predominantly implemented within the super cell representation in which unit cells are periodically arranged in space. Even in the case of non-crystalline materials, defect-embedded unit cells are commonly used to describe doped structures. However, this type of computation becomes prohibitively demanding when convergence rates are sufficiently slow and may require calculations with very large unit cells. Here we show that a hitherto unexplored feature displayed by several 2D materials may be used to achieve convergence in formation- and adsorption-energy calculations with relatively small unit-cell sizes. The generality of our method is illustrated with Density Functional Theory calculations for different 2D hosts doped with different impurities, all of which providing accuracy levels that would otherwise require enormously large unit cells. This approach provides an efficient route to calculating the physical properties of 2D systems in general but is particularly suitable for Dirac-point materials doped with impurities that break their sublattice symmetry.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region: The Magnetic Storm May 1-7 1998

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E.; Gamayunov, K.; Avanov, L.

2003-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on our newly developed self-consistent model that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region

NASA Technical Reports Server (NTRS)

Khazanov, G. V.

2004-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on a newly developed self-consistent model (Khazanov et. al., 2002, 2003) that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

Energy levels of 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

2016-10-15

The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-ordermore » differential equation with constant coefficients. For the harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl–Teller and Gaussian wells.« less

Simulating carbon sequestration using cellular automata and land use assessment for Karaj, Iran

NASA Astrophysics Data System (ADS)

Khatibi, Ali; Pourebrahim, Sharareh; Mokhtar, Mazlin Bin

2018-06-01

Carbon sequestration has been proposed as a means of slowing the atmospheric and marine accumulation of greenhouse gases. This study used observed and simulated land use/cover changes to investigate and predict carbon sequestration rates in the city of Karaj. Karaj, a metropolis of Iran, has undergone rapid population expansion and associated changes in recent years, and these changes make it suitable for use as a case study for rapidly expanding urban areas. In particular, high quality agricultural space, green space and gardens have rapidly transformed into industrial, residential and urban service areas. Five classes of land use/cover (residential, agricultural, rangeland, forest and barren areas) were considered in the study; vegetation and soil samples were taken from 20 randomly selected locations. The level of carbon sequestration was determined for the vegetation samples by calculating the amount of organic carbon present using the dry plant weight method, and for soil samples by using the method of Walkley and Black. For each area class, average values of carbon sequestration in vegetation and soil samples were calculated to give a carbon sequestration index. A cellular automata approach was used to simulate changes in the classes. Finally, the carbon sequestration indices were combined with simulation results to calculate changes in carbon sequestration for each class. It is predicted that, in the 15 year period from 2014 to 2029, much agricultural land will be transformed into residential land, resulting in a severe reduction in the level of carbon sequestration. Results from this study indicate that expansion of forest areas in urban counties would be an effective means of increasing the levels of carbon sequestration. Finally, future opportunities to include carbon sequestration into the simulation of land use/cover changes are outlined.

Scattering of targets over layered half space using a semi-analytic method in conjunction with FDTD algorithm.

PubMed

Cao, Le; Wei, Bing

2014-08-25

Finite-difference time-domain (FDTD) algorithm with a new method of plane wave excitation is used to investigate the RCS (Radar Cross Section) characteristics of targets over layered half space. Compare with the traditional excitation plane wave method, the calculation memory and time requirement is greatly decreased. The FDTD calculation is performed with a plane wave incidence, and the RCS of far field is obtained by extrapolating the currently calculated data on the output boundary. However, methods available for extrapolating have to evaluate the half space Green function. In this paper, a new method which avoids using the complex and time-consuming half space Green function is proposed. Numerical results show that this method is in good agreement with classic algorithm and it can be used in the fast calculation of scattering and radiation of targets over layered half space.

Retrospective space-time cluster analysis of whooping cough, re-emergence in Barcelona, Spain, 2000-2011.

PubMed

Solano, Rubén; Gómez-Barroso, Diana; Simón, Fernando; Lafuente, Sarah; Simón, Pere; Rius, Cristina; Gorrindo, Pilar; Toledo, Diana; Caylà, Joan A

2014-05-01

A retrospective, space-time study of whooping cough cases reported to the Public Health Agency of Barcelona, Spain between the years 2000 and 2011 is presented. It is based on 633 individual whooping cough cases and the 2006 population census from the Spanish National Statistics Institute, stratified by age and sex at the census tract level. Cluster identification was attempted using space-time scan statistic assuming a Poisson distribution and restricting temporal extent to 7 days and spatial distance to 500 m. Statistical calculations were performed with Stata 11 and SatScan and mapping was performed with ArcGis 10.0. Only clusters showing statistical significance (P <0.05) were mapped. The most likely cluster identified included five census tracts located in three neighbourhoods in central Barcelona during the week from 17 to 23 August 2011. This cluster included five cases compared with the expected level of 0.0021 (relative risk = 2436, P <0.001). In addition, 11 secondary significant space-time clusters were detected with secondary clusters occurring at different times and localizations. Spatial statistics is felt to be useful by complementing epidemiological surveillance systems through visualizing excess in the number of cases in space and time and thus increase the possibility of identifying outbreaks not reported by the surveillance system.

Assessing Tax Form Distribution Costs: A Proposed Method for Computing the Dollar Value of Tax Form Distribution in a Public Library.

ERIC Educational Resources Information Center

Casey, James B.

1998-01-01

Explains how a public library can compute the actual cost of distributing tax forms to the public by listing all direct and indirect costs and demonstrating the formulae and necessary computations. Supplies directions for calculating costs involved for all levels of staff as well as associated public relations efforts, space, and utility costs.…

Ambitwistor Strings in Four Dimensions

NASA Astrophysics Data System (ADS)

Geyer, Yvonne; Lipstein, Arthur E.; Mason, Lionel

2014-08-01

We develop ambitwistor string theories for four dimensions to obtain new formulas for tree-level gauge and gravity amplitudes with arbitrary amounts of supersymmetry. Ambitwistor space is the space of complex null geodesics in complexified Minkowski space, and in contrast to earlier ambitwistor strings, we use twistors rather than vectors to represent this space. Although superficially similar to the original twistor string theories of Witten, Berkovits, and Skinner, these theories differ in the assignment of world sheet spins of the fields, rely on both twistor and dual twistor representatives for the vertex operators, and use the ambitwistor procedure for calculating correlation functions. Our models are much more flexible, no longer requiring maximal supersymmetry, and the resulting formulas for amplitudes are simpler, having substantially reduced moduli. These are supported on the solutions to the scattering equations refined according to helicity and can be checked by comparison with corresponding formulas of Witten and of Cachazo and Skinner.

Statistical analysis of excitation energies in actinide and rare-earth nuclei

NASA Astrophysics Data System (ADS)

Levon, A. I.; Magner, A. G.; Radionov, S. V.

2018-04-01

Statistical analysis of distributions of the collective states in actinide and rare-earth nuclei is performed in terms of the nearest-neighbor spacing distribution (NNSD). Several approximations, such as the linear approach to the level repulsion density and that suggested by Brody to the NNSDs were applied for the analysis. We found an intermediate character of the experimental spectra between the order and the chaos for a number of rare-earth and actinide nuclei. The spectra are closer to the Wigner distribution for energies limited by 3 MeV, and to the Poisson distribution for data including higher excitation energies and higher spins. The latter result is in agreement with the theoretical calculations. These features are confirmed by the cumulative distributions, where the Wigner contribution dominates at smaller spacings while the Poisson one is more important at larger spacings, and our linear approach improves the comparison with experimental data at all desired spacings.

Group Analysis in FieldTrip of Time-Frequency Responses: A Pipeline for Reproducibility at Every Step of Processing, Going From Individual Sensor Space Representations to an Across-Group Source Space Representation.

PubMed

Andersen, Lau M

2018-01-01

An important aim of an analysis pipeline for magnetoencephalographic (MEG) data is that it allows for the researcher spending maximal effort on making the statistical comparisons that will answer his or her questions. The example question being answered here is whether the so-called beta rebound differs between novel and repeated stimulations. Two analyses are presented: going from individual sensor space representations to, respectively, an across-group sensor space representation and an across-group source space representation. The data analyzed are neural responses to tactile stimulations of the right index finger in a group of 20 healthy participants acquired from an Elekta Neuromag System. The processing steps covered for the first analysis are MaxFiltering the raw data, defining, preprocessing and epoching the data, cleaning the data, finding and removing independent components related to eye blinks, eye movements and heart beats, calculating participants' individual evoked responses by averaging over epoched data and subsequently removing the average response from single epochs, calculating a time-frequency representation and baselining it with non-stimulation trials and finally calculating a grand average, an across-group sensor space representation. The second analysis starts from the grand average sensor space representation and after identification of the beta rebound the neural origin is imaged using beamformer source reconstruction. This analysis covers reading in co-registered magnetic resonance images, segmenting the data, creating a volume conductor, creating a forward model, cutting out MEG data of interest in the time and frequency domains, getting Fourier transforms and estimating source activity with a beamformer model where power is expressed relative to MEG data measured during periods of non-stimulation. Finally, morphing the source estimates onto a common template and performing group-level statistics on the data are covered. Functions for saving relevant figures in an automated and structured manner are also included. The protocol presented here can be applied to any research protocol where the emphasis is on source reconstruction of induced responses where the underlying sources are not coherent.

14 CFR 234.8 - Calculation of on-time performance codes.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Calculation of on-time performance codes. 234.8 Section 234.8 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS) ECONOMIC REGULATIONS AIRLINE SERVICE QUALITY PERFORMANCE REPORTS § 234.8 Calculation...

Space-Time Dependent Transport, Activation, and Dose Rates for Radioactivated Fluids.

NASA Astrophysics Data System (ADS)

Gavazza, Sergio

Two methods are developed to calculate the space - and time-dependent mass transport of radionuclides, their production and decay, and the associated dose rates generated from the radioactivated fluids flowing through pipes. The work couples space- and time-dependent phenomena, treated as only space- or time-dependent in the open literature. The transport and activation methodology (TAM) is used to numerically calculate space- and time-dependent transport and activation of radionuclides in fluids flowing through pipes exposed to radiation fields, and volumetric radioactive sources created by radionuclide motions. The computer program Radionuclide Activation and Transport in Pipe (RNATPA1) performs the numerical calculations required in TAM. The gamma ray dose methodology (GAM) is used to numerically calculate space- and time-dependent gamma ray dose equivalent rates from the volumetric radioactive sources determined by TAM. The computer program Gamma Ray Dose Equivalent Rate (GRDOSER) performs the numerical calculations required in GAM. The scope of conditions considered by TAM and GAM herein include (a) laminar flow in straight pipe, (b)recirculating flow schemes, (c) time-independent fluid velocity distributions, (d) space-dependent monoenergetic neutron flux distribution, (e) space- and time-dependent activation process of a single parent nuclide and transport and decay of a single daughter radionuclide, and (f) assessment of space- and time-dependent gamma ray dose rates, outside the pipe, generated by the space- and time-dependent source term distributions inside of it. The methodologies, however, can be easily extended to include all the situations of interest for solving the phenomena addressed in this dissertation. A comparison is made from results obtained by the described calculational procedures with analytical expressions. The physics of the problems addressed by the new technique and the increased accuracy versus non -space and time-dependent methods are presented. The value of the methods is also discussed. It has been demonstrated that TAM and GAM can be used to enhance the understanding of the space- and time-dependent mass transport of radionuclides, their production and decay, and the associated dose rates related to radioactivated fluids flowing through pipes.

Core excitations across the neutron shell gap in 207Tl

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

Wilson, E.; Podolyák, Zs.; Grawe, H.

2015-05-05

The single closed-neutron-shell, one proton–hole nucleus 207Tl was populated in deep-inelastic collisions of a 208Pb beam with a 208Pb target. The yrast and near-yrast level scheme has been established up to high excitation energy, comprising an octupole phonon state and a large number of core excited states. Based on shell-model calculations, all observed single core excitations were established to arise from the breaking of the N=126 neutron core. While the shell-model calculations correctly predict the ordering of these states, their energies are compressed at high spins. It is concluded that this compression is an intrinsic feature of shell-model calculations usingmore » two-body matrix elements developed for the description of two-body states, and that multiple core excitations need to be considered in order to accurately calculate the energy spacings of the predominantly three-quasiparticle states.« less

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

Effects of vibration and shock on the performance of gas-bearing space-power Brayton cycle turbomachinery. 2: Sinusoidal and random vibration

NASA Technical Reports Server (NTRS)

Tessarzik, J. M.; Chiang, T.; Badgley, R. H.

1973-01-01

The vibration response of a gas-bearing rotor-support system was analyzed experimentally documented for sinusoidal and random vibration environments. The NASA Brayton Rotating Unit (BRU), 36,000 rpm; 10 KWe turbogenerator; was subjected in the laboratory to sinusoidal and random vibrations to evaluate the capability of the BRU to (1) survive the vibration levels expected to be encountered during periods of nonoperation and (2) operate satisfactorily (that is, without detrimental bearing surface contacts) at the vibration levels expected during normal BRU operation. Response power spectral density was calculated for specified input random excitation, with particular emphasis upon the dynamic motions of the thrust bearing runner and stator. A three-mass model with nonlinear representation of the engine isolator mounts was used to calculate axial rotor-bearing shock response.

[ESTIMATION OF IONIZING RADIATION EFFECTIVE DOSES IN THE INTERNATIONAL SPACE STATION CREWS BY THE METHOD OF CALCULATION MODELING].

PubMed

Mitrikas, V G

2015-01-01

Monitoring of the radiation loading on cosmonauts requires calculation of absorbed dose dynamics with regard to the stay of cosmonauts in specific compartments of the space vehicle that differ in shielding properties and lack means of radiation measurement. The paper discusses different aspects of calculation modeling of radiation effects on human body organs and tissues and reviews the effective dose estimates for cosmonauts working in one or another compartment over the previous period of the International space station operation. It was demonstrated that doses measured by a real or personal dosimeters can be used to calculate effective dose values. Correct estimation of accumulated effective dose can be ensured by consideration for time course of the space radiation quality factor.

An Automated Pipeline for Engineering Many-Enzyme Pathways: Computational Sequence Design, Pathway Expression-Flux Mapping, and Scalable Pathway Optimization.

PubMed

Halper, Sean M; Cetnar, Daniel P; Salis, Howard M

2018-01-01

Engineering many-enzyme metabolic pathways suffers from the design curse of dimensionality. There are an astronomical number of synonymous DNA sequence choices, though relatively few will express an evolutionary robust, maximally productive pathway without metabolic bottlenecks. To solve this challenge, we have developed an integrated, automated computational-experimental pipeline that identifies a pathway's optimal DNA sequence without high-throughput screening or many cycles of design-build-test. The first step applies our Operon Calculator algorithm to design a host-specific evolutionary robust bacterial operon sequence with maximally tunable enzyme expression levels. The second step applies our RBS Library Calculator algorithm to systematically vary enzyme expression levels with the smallest-sized library. After characterizing a small number of constructed pathway variants, measurements are supplied to our Pathway Map Calculator algorithm, which then parameterizes a kinetic metabolic model that ultimately predicts the pathway's optimal enzyme expression levels and DNA sequences. Altogether, our algorithms provide the ability to efficiently map the pathway's sequence-expression-activity space and predict DNA sequences with desired metabolic fluxes. Here, we provide a step-by-step guide to applying the Pathway Optimization Pipeline on a desired multi-enzyme pathway in a bacterial host.

On the interpretation of the inverted kinetics equation and space-time calculations of the effectiveness of the VVER-1000 reactor scram system

NASA Astrophysics Data System (ADS)

Zizin, M. N.; Ivanov, L. D.

2013-12-01

In the present paper, an attempt is made to analyze the accuracy of calculating the effectiveness of the VVER-1000 reactor scram system by means of the inverted solution of the kinetics equation (ISKE). In the numerical studies in the intellectual ShIPR software system, the actuation of the reactor scram system with the possible jamming of one of the two most effective rods is simulated. First, the connection of functionals calculated in the space-time computation in different approximations with the kinetics equation is considered on the theoretical level. The formulas are presented in a manner facilitating their coding. Then, the results of processing of several such functions by the ISKE are presented. For estimating the effectiveness of the VVER-1000 reactor scram system, it is proposed to use the measured currents of ionization chambers (IC) jointly with calculated readings of IC imitators. In addition, the integral of the delayed neutron (DN) generation rate multiplied by the adjoint DN source over the volume of the reactor, calculated for the instant of time when insertion of safety rods ends, is used. This integral is necessary for taking into account the spatial reactivity effects. Reasonable agreement was attained for the considered example between the effectiveness of the scram system evaluated by this method and the values obtained by steady-state calculations as the difference of the reciprocal effective multiplication factors with withdrawn and inserted control rods. This agreement was attained with the use of eight-group DN parameters.

Recent Research applications at the Athens Neutron Monitor Station

NASA Astrophysics Data System (ADS)

Mavromichalaki, H.; Gerontidou, M.; Paschalis, P.; Papaioannou, A.; Paouris, E.; Papailiou, M.; Souvatzoglou, G.

2015-08-01

The ground based neutron monitor measurements play a key role in the field of space physics, solar-terrestrial relations, and space weather applications. The Athens cosmic ray group has developed several research applications such as an optimized automated Ground Level Enhancement Alert (GLE Alert Plus) and a web interface, providing data from multiple Neutron Monitor stations (Multi-Station tool). These services are actually available via the Space Weather Portal operated by the European Space Agency (http://swe.ssa.esa.int). In addition, two simulation tools, based on Geant4, have also been implemented. The first one is for the simulation of the cosmic ray showers in the atmosphere (DYASTIMA) and the second one is for the simulation of the 6NM-64 neutron monitor. The contribution of the simulation tools to the calculations of the radiation dose received by air crews and passengers within the Earth's atmosphere and to the neutron monitor study is presented as well. Furthermore, the accurate calculation of the barometric coefficient and the primary data processing by filtering algorithms, such as the well known Median Editor and the developed by the Athens group ANN Algorithm and Edge Editor which contribute to the provision of high quality neutron monitor data are also discussed. Finally, a Space Weather Forecasting Center which provides a three day geomagnetic activity report on a daily basis has been set up and has been operating for the last two years at the Athens Neutron Monitor Station.

A Fourier Method for Sidelobe Reduction in Equally Spaced Linear Arrays

NASA Astrophysics Data System (ADS)

Safaai-Jazi, Ahmad; Stutzman, Warren L.

2018-04-01

Uniformly excited, equally spaced linear arrays have a sidelobe level larger than -13.3 dB, which is too high for many applications. This limitation can be remedied by nonuniform excitation of array elements. We present an efficient method for sidelobe reduction in equally spaced linear arrays with low penalty on the directivity. The method involves the following steps: construction of a periodic function containing only the sidelobes of the uniformly excited array, calculation of the Fourier series of this periodic function, subtracting the series from the array factor of the original uniformly excited array after it is truncated, and finally mitigating the truncation effects which yields significant increase in sidelobe level reduction. A sidelobe reduction factor is incorporated into element currents that makes much larger sidelobe reductions possible and also allows varying the sidelobe level incrementally. It is shown that such newly formed arrays can provide sidelobe levels that are at least 22.7 dB below those of the uniformly excited arrays with the same size and number of elements. Analytical expressions for element currents are presented. Radiation characteristics of the sidelobe-reduced arrays introduced here are examined, and numerical results for directivity, sidelobe level, and half-power beam width are presented for example cases. Performance improvements over popular conventional array synthesis methods, such as Chebyshev and linear current tapered arrays, are obtained with the new method.

Laser diode initiated detonators for space applications

NASA Technical Reports Server (NTRS)

Ewick, David W.; Graham, J. A.; Hawley, J. D.

1993-01-01

Ensign Bickford Aerospace Company (EBAC) has over ten years of experience in the design and development of laser ordnance systems. Recent efforts have focused on the development of laser diode ordnance systems for space applications. Because the laser initiated detonators contain only insensitive secondary explosives, a high degree of system safety is achieved. Typical performance characteristics of a laser diode initiated detonator are described in this paper, including all-fire level, function time, and output. A finite difference model used at EBAC to predict detonator performance, is described and calculated results are compared to experimental data. Finally, the use of statistically designed experiments to evaluate performance of laser initiated detonators is discussed.

Large-scale shell-model calculation with core excitations for neutron-rich nuclei beyond 132Sn

NASA Astrophysics Data System (ADS)

Jin, Hua; Hasegawa, Munetake; Tazaki, Shigeru; Kaneko, Kazunari; Sun, Yang

2011-10-01

The structure of neutron-rich nuclei with a few nucleons beyond 132Sn is investigated by means of large-scale shell-model calculations. For a considerably large model space, including neutron core excitations, a new effective interaction is determined by employing the extended pairing-plus-quadrupole model with monopole corrections. The model provides a systematical description for energy levels of A=133-135 nuclei up to high spins and reproduces available data of electromagnetic transitions. The structure of these nuclei is analyzed in detail, with emphasis of effects associated with core excitations. The results show evidence of hexadecupole correlation in addition to octupole correlation in this mass region. The suggested feature of magnetic rotation in 135Te occurs in the present shell-model calculation.

Modelling of Rail Vehicles and Track for Calculation of Ground-Vibration Transmission Into Buildings

NASA Astrophysics Data System (ADS)

Hunt, H. E. M.

1996-05-01

A methodology for the calculation of vibration transmission from railways into buildings is presented. The method permits existing models of railway vehicles and track to be incorporated and it has application to any model of vibration transmission through the ground. Special attention is paid to the relative phasing between adjacent axle-force inputs to the rail, so that vibration transmission may be calculated as a random process. The vehicle-track model is used in conjunction with a building model of infinite length. The tracking and building are infinite and parallel to each other and forces applied are statistically stationary in space so that vibration levels at any two points along the building are the same. The methodology is two-dimensional for the purpose of application of random process theory, but fully three-dimensional for calculation of vibration transmission from the track and through the ground into the foundations of the building. The computational efficiency of the method will interest engineers faced with the task of reducing vibration levels in buildings. It is possible to assess the relative merits of using rail pads, under-sleeper pads, ballast mats, floating-slab track or base isolation for particular applications.

Assessment of a career development program for executive amd mid-level managers

NASA Technical Reports Server (NTRS)

Swanson, James R., Sr.

1994-01-01

This project sought to validate the competencies required of mid-level and executive managers at the Kennedy Space Center (KSC), in order to enable an assessment of the Resident Management Education Program (RMEP). Forty (40) statements describing management competencies were presented to a sample of 37 KSC managers, who judged each as essential, useful but not essential, or not needed at each of two management levels. A content validity ratio (CVR) was calculated for each competency statement at the two management levels. There was general agreement on the validity of 36 or the 40 competency statements. Based on the content validity ratios and comments from respondents, recommendations for improvement of the RMEP were made.

Method of the Determination of Exterior Orientation of Sensors in Hilbert Type Space.

PubMed

Stępień, Grzegorz

2018-03-17

The following article presents a new isometric transformation algorithm based on the transformation in the newly normed Hilbert type space. The presented method is based on so-called virtual translations, already known in advance, of two relative oblique orthogonal coordinate systems-interior and exterior orientation of sensors-to a common, known in both systems, point. Each of the systems is translated along its axis (the systems have common origins) and at the same time the angular relative orientation of both coordinate systems is constant. The translation of both coordinate systems is defined by the spatial norm determining the length of vectors in the new Hilbert type space. As such, the displacement of two relative oblique orthogonal systems is reduced to zero. This makes it possible to directly calculate the rotation matrix of the sensor. The next and final step is the return translation of the system along an already known track. The method can be used for big rotation angles. The method was verified in laboratory conditions for the test data set and measurement data (field data). The accuracy of the results in the laboratory test is on the level of 10 -6 of the input data. This confirmed the correctness of the assumed calculation method. The method is a further development of the author's 2017 Total Free Station (TFS) transformation to several centroids in Hilbert type space. This is the reason why the method is called Multi-Centroid Isometric Transformation-MCIT. MCIT is very fast and enables, by reducing to zero the translation of two relative oblique orthogonal coordinate systems, direct calculation of the exterior orientation of the sensors.

A Novel, Free-Space Optical Interconnect Employing Vertical-Cavity Surface Emitting Laser Diodes and InGaAs Metal-Semiconductor-Metal Photodetectors for Gbit/s RF/Microwave Systems

NASA Technical Reports Server (NTRS)

Savich, Gregory R.; Simons, Rainee N.

2006-01-01

Emerging technologies and continuing progress in vertical-cavity surface emitting laser (VCSEL) diode and metal-semiconductor-metal (MSM) photodetector research are making way for novel, high-speed forms of optical data transfer in communication systems. VCSEL diodes operating at 1550 nm have only recently become commercially available, while MSM photodetectors are pushing the limits of contact lithography with interdigitated electrode widths reaching sub micron levels. We propose a novel, free-space optical interconnect operating at about 1Gbit/s utilizing VCSEL diodes and MSM photodetectors. We report on development, progress, and current work, which are as follows: first, analysis of the divergent behavior of VCSEL diodes for coupling to MSM photodetectors with a 50 by 50 m active area and second, the normalized frequency response of the VCSEL diode as a function of the modulating frequency. Third, the calculated response of MSM photodetectors with varying electrode width and spacing on the order of 1 to 3 m as well as the fabrication and characterization of these devices. The work presented here will lead to the formation and characterization of a fully integrated 1Gbit/s free-space optical interconnect at 1550 nm and demonstrates both chip level and board level functionality for RF/microwave digital systems.

Operational advances in ring current modeling using RAM-SCB

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

Welling, Daniel T; Jordanova, Vania K; Zaharia, Sorin G

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) combines a kinetic model of the ring current with a force-balanced model of the magnetospheric magnetic field to create an inner magnetospheric model that is magnetically self consistent. RAM-SCB produces a wealth of outputs that are valuable to space weather applications. For example, the anisotropic particle distribution of the KeV-energy population calculated by the code is key for predicting surface charging on spacecraft. Furthermore, radiation belt codes stand to benefit substantially from RAM-SCB calculated magnetic field values and plasma wave growth rates - both important for determiningmore » the evolution of relativistic electron populations. RAM-SCB is undergoing development to bring these benefits to the space weather community. Data-model validation efforts are underway to assess the performance of the system. 'Virtual Satellite' capability has been added to yield satellite-specific particle distribution and magnetic field output. The code's outer boundary is being expanded to 10 Earth Radii to encompass previously neglected geosynchronous orbits and allow the code to be driven completely by either empirical or first-principles based inputs. These advances are culminating towards a new, real-time version of the code, rtRAM-SCB, that can monitor the inner magnetosphere conditions on both a global and spacecraft-specific level. This paper summarizes these new features as well as the benefits they provide the space weather community.« less

RITRACKS: A Software for Simulation of Stochastic Radiation Track Structure, Micro and Nanodosimetry, Radiation Chemistry and DNA Damage for Heavy Ions

NASA Technical Reports Server (NTRS)

Plante, I; Wu, H

2014-01-01

The code RITRACKS (Relativistic Ion Tracks) has been developed over the last few years at the NASA Johnson Space Center to simulate the effects of ionizing radiations at the microscopic scale, to understand the effects of space radiation at the biological level. The fundamental part of this code is the stochastic simulation of radiation track structure of heavy ions, an important component of space radiations. The code can calculate many relevant quantities such as the radial dose, voxel dose, and may also be used to calculate the dose in spherical and cylindrical targets of various sizes. Recently, we have incorporated DNA structure and damage simulations at the molecular scale in RITRACKS. The direct effect of radiations is simulated by introducing a slight modification of the existing particle transport algorithms, using the Binary-Encounter-Bethe model of ionization cross sections for each molecular orbitals of DNA. The simulation of radiation chemistry is done by a step-by-step diffusion-reaction program based on the Green's functions of the diffusion equation]. This approach is also used to simulate the indirect effect of ionizing radiation on DNA. The software can be installed independently on PC and tablets using the Windows operating system and does not require any coding from the user. It includes a Graphic User Interface (GUI) and a 3D OpenGL visualization interface. The calculations are executed simultaneously (in parallel) on multiple CPUs. The main features of the software will be presented.

Operational Advances in Ring Current Modeling Using RAM-SCB

NASA Astrophysics Data System (ADS)

Morley, S.; Welling, D. T.; Zaharia, S. G.; Jordanova, V. K.

2010-12-01

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) combines a kinetic model of the ring current with a force-balanced model of the magnetospheric magnetic field to create an inner magnetospheric model that is magnetically self consistent. RAM-SCB produces a wealth of outputs that are valuable to space weather applications. For example, the anisotropic particle distribution of the KeV-energy population calculated by the code is key for predicting surface charging on spacecraft. Furthermore, radiation belt codes stand to benefit substantially from RAM-SCB calculated magnetic field values and plasma wave growth rates - both important for determining the evolution of relativistic electron populations. RAM-SCB is undergoing development to bring these benefits to the space weather community. Data-model validation efforts are underway to assess the performance of the system. “Virtual Satellite” capability has been added to yield satellite-specific particle distribution and magnetic field output. The code’s outer boundary is being expanded to 10 Earth Radii to encompass previously neglected geosynchronous orbits and allow the code to be driven completely by either empirical or first-principles based inputs. These advances are culminating towards a new, real-time version of the code, rtRAM-SCB, that can monitor the inner magnetosphere conditions on both a global and spacecraft-specific level. This paper summarizes these new features as well as the benefits they provide the space weather community.

Size-dependent energy levels of InSb quantum dots measured by scanning tunneling spectroscopy.

PubMed

Wang, Tuo; Vaxenburg, Roman; Liu, Wenyong; Rupich, Sara M; Lifshitz, Efrat; Efros, Alexander L; Talapin, Dmitri V; Sibener, S J

2015-01-27

The electronic structure of single InSb quantum dots (QDs) with diameters between 3 and 7 nm was investigated using atomic force microscopy (AFM) and scanning tunneling spectroscopy (STS). In this size regime, InSb QDs show strong quantum confinement effects which lead to discrete energy levels on both valence and conduction band states. Decrease of the QD size increases the measured band gap and the spacing between energy levels. Multiplets of equally spaced resonance peaks are observed in the tunneling spectra. There, multiplets originate from degeneracy lifting induced by QD charging. The tunneling spectra of InSb QDs are qualitatively different from those observed in the STS of other III-V materials, for example, InAs QDs, with similar band gap energy. Theoretical calculations suggest the electron tunneling occurs through the states connected with L-valley of InSb QDs rather than through states of the Γ-valley. This observation calls for better understanding of the role of indirect valleys in strongly quantum-confined III-V nanomaterials.

Optimization of the Multi-Spectral Euclidean Distance Calculation for FPGA-based Spaceborne Systems

NASA Technical Reports Server (NTRS)

Cristo, Alejandro; Fisher, Kevin; Perez, Rosa M.; Martinez, Pablo; Gualtieri, Anthony J.

2012-01-01

Due to the high quantity of operations that spaceborne processing systems must carry out in space, new methodologies and techniques are being presented as good alternatives in order to free the main processor from work and improve the overall performance. These include the development of ancillary dedicated hardware circuits that carry out the more redundant and computationally expensive operations in a faster way, leaving the main processor free to carry out other tasks while waiting for the result. One of these devices is SpaceCube, a FPGA-based system designed by NASA. The opportunity to use FPGA reconfigurable architectures in space allows not only the optimization of the mission operations with hardware-level solutions, but also the ability to create new and improved versions of the circuits, including error corrections, once the satellite is already in orbit. In this work, we propose the optimization of a common operation in remote sensing: the Multi-Spectral Euclidean Distance calculation. For that, two different hardware architectures have been designed and implemented in a Xilinx Virtex-5 FPGA, the same model of FPGAs used by SpaceCube. Previous results have shown that the communications between the embedded processor and the circuit create a bottleneck that affects the overall performance in a negative way. In order to avoid this, advanced methods including memory sharing, Native Port Interface (NPI) connections and Data Burst Transfers have been used.

Association between deep neck space abscesses and internal carotid artery narrowing in pediatric patients

PubMed

Derinkuyu, Betül Emine; Boyunağa, Öznur; Polat, Meltem; Damar, Çağrı; Tapısız Aktaş, Anıl; Alımlı, Ayşe Gül; Öztunalı, Çiğdem; Kara, Soner Sertan; Uçar, Murat; Tezer, Hasan

2017-12-19

Background/aim: Our aim was to interpret the effects of deep neck space abscesses on the adjacent carotid artery according to abscess location, as well as to determine narrowing by calculating the mean stenosis ratios.Materials and methods: Neck computed tomography scans and clinical data of 45 children with neck abscesses were evaluated retrospectively for abscess location and internal carotid artery narrowing. The lumen areas of the carotid arteries were measured from standard levels, and stenosis ratios were calculated with two different techniques. The mean stenosis ratios of each group according to abscess location were then compared with the control group.Results: Among the 45 abscesses included in the study, 51.1% (n = 23/45) were located in the peritonsillar region, 37.8% (n = 17/45) were located in the parapharyngeal-lateral retropharyngeal space, and 11.1% (n = 5/45) were in the midline retropharyngeal space. We found a statistically significant difference between the mean stenosis ratios of the ipsilateral side of the parapharyngeal-lateral retropharyngeal abscesses and the control group (P < 0.01).Conclusion: The children with parapharyngeal-lateral retropharyngeal abscesses all had narrowing in the adjacent carotid lumen to some degree. Although most of the patients had no clinical symptoms, radiologists have to be aware of this arterial complication to prevent further progress and fatal complications.

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura

2017-10-01

Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.

Effects of logging on roadless space in intact forest landscapes of the Congo Basin.

PubMed

Kleinschroth, Fritz; Healey, John R; Gourlet-Fleury, Sylvie; Mortier, Frédéric; Stoica, Radu S

2017-04-01

Forest degradation in the tropics is often associated with roads built for selective logging. The protection of intact forest landscapes (IFL) that are not accessible by roads is high on the biodiversity conservation agenda and a challenge for logging concessions certified by the Forest Stewardship Council (FSC). A frequently advocated conservation objective is to maximize the retention of roadless space, a concept that is based on distance to the nearest road from any point. We developed a novel use of the empty-space function - a general statistical tool based on stochastic geometry and random sets theory - to calculate roadless space in a part of the Congo Basin where road networks have been expanding rapidly. We compared the temporal development of roadless space in certified and uncertified logging concessions inside and outside areas declared IFL in 2000. Inside IFLs, road-network expansion led to a decrease in roadless space by more than half from 1999 to 2007. After 2007, loss leveled out in most areas to close to 0 due to an equilibrium between newly built roads and abandoned roads that became revegetated. However, concessions in IFL certified by FSC since around 2007 continuously lost roadless space and reached a level comparable to all other concessions. Only national parks remained mostly roadless. We recommend that forest-management policies make the preservation of large connected forest areas a top priority by effectively monitoring - and limiting - the occupation of space by roads that are permanently accessible. © 2016 The Authors. Conservation Biology published by Wiley Periodicals, Inc. on behalf of Society for Conservation Biology.

Space Vehicle Chemical Interactions and Technologies

DTIC Science & Technology

2015-05-26

the signal intensities for product and transmitted primary ions and applying the Lambert - Beer expression. Measurements are corrected for reactions...other provision of law , no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a...a function of the emitted cluster radius. The surface electric field is calculated from Coulomb’s law and levels off at approximately the

Preliminary results from a four-working space, double-acting piston, Stirling engine controls model

NASA Technical Reports Server (NTRS)

Daniele, C. J.; Lorenzo, C. F.

1980-01-01

A four working space, double acting piston, Stirling engine simulation is being developed for controls studies. The development method is to construct two simulations, one for detailed fluid behavior, and a second model with simple fluid behaviour but containing the four working space aspects and engine inertias, validate these models separately, then upgrade the four working space model by incorporating the detailed fluid behaviour model for all four working spaces. The single working space (SWS) model contains the detailed fluid dynamics. It has seven control volumes in which continuity, energy, and pressure loss effects are simulated. Comparison of the SWS model with experimental data shows reasonable agreement in net power versus speed characteristics for various mean pressure levels in the working space. The four working space (FWS) model was built to observe the behaviour of the whole engine. The drive dynamics and vehicle inertia effects are simulated. To reduce calculation time, only three volumes are used in each working space and the gas temperature are fixed (no energy equation). Comparison of the FWS model predicted power with experimental data shows reasonable agreement. Since all four working spaces are simulated, the unique capabilities of the model are exercised to look at working fluid supply transients, short circuit transients, and piston ring leakage effects.

Use of a running coupling in the NLO calculation of forward hadron production

NASA Astrophysics Data System (ADS)

Ducloué, B.; Iancu, E.; Lappi, T.; Mueller, A. H.; Soyez, G.; Triantafyllopoulos, D. N.; Zhu, Y.

2018-03-01

We address and solve a puzzle raised by a recent calculation [1] of the cross section for particle production in proton-nucleus collisions to next-to-leading order: the numerical results show an unreasonably large dependence upon the choice of a prescription for the QCD running coupling, which spoils the predictive power of the calculation. Specifically, the results obtained with a prescription formulated in the transverse coordinate space differ by 1 to 2 orders of magnitude from those obtained with a prescription in momentum space. We show that this discrepancy is an artifact of the interplay between the asymptotic freedom of QCD and the Fourier transform from coordinate space to momentum space. When used in coordinate space, the running coupling can act as a fictitious potential which mimics hard scattering and thus introduces a spurious contribution to the cross section. We identify a new coordinate-space prescription, which avoids this problem, and leads to results consistent with those obtained with the momentum-space prescription.

Model Comparisons For Space Solar Cell End-Of-Life Calculations

NASA Astrophysics Data System (ADS)

Messenger, Scott; Jackson, Eric; Warner, Jeffrey; Walters, Robert; Evans, Hugh; Heynderickx, Daniel

2011-10-01

Space solar cell end-of-life (EOL) calculations are performed over a wide range of space radiation environments for GaAs-based single and multijunction solar cell technologies. Two general semi-empirical approaches will used to generate these EOL calculation results: 1) the JPL equivalent fluence (EQFLUX) and 2) the NRL displacement damage dose (SCREAM). This paper also includes the first results using the Monte Carlo-based version of SCREAM, called MC- SCREAM, which is now freely available online as part of the SPENVIS suite of programs.

Computational methodology to predict satellite system-level effects from impacts of untrackable space debris

NASA Astrophysics Data System (ADS)

Welty, N.; Rudolph, M.; Schäfer, F.; Apeldoorn, J.; Janovsky, R.

2013-07-01

This paper presents a computational methodology to predict the satellite system-level effects resulting from impacts of untrackable space debris particles. This approach seeks to improve on traditional risk assessment practices by looking beyond the structural penetration of the satellite and predicting the physical damage to internal components and the associated functional impairment caused by untrackable debris impacts. The proposed method combines a debris flux model with the Schäfer-Ryan-Lambert ballistic limit equation (BLE), which accounts for the inherent shielding of components positioned behind the spacecraft structure wall. Individual debris particle impact trajectories and component shadowing effects are considered and the failure probabilities of individual satellite components as a function of mission time are calculated. These results are correlated to expected functional impairment using a Boolean logic model of the system functional architecture considering the functional dependencies and redundancies within the system.

Concurrent validity of the Swedish version of the life-space assessment questionnaire.

PubMed

Fristedt, Sofi; Kammerlind, Ann-Sofi; Bravell, Marie Ernsth; Fransson, Eleonor I

2016-11-08

The Life-Space Assessment (LSA), developed in the USA, is an instrument focusing on mobility with respect to reaching different areas defined as life-spaces, extending from the room where the person sleeps to mobility outside one's hometown. A newly translated Swedish version of the LSA (LSA-S) has been tested for test-retest reliability, but the validity remains to be tested. The purpose of the present study was to examine the concurrent validity of the LSA-S, by comparing and correlating the LSA scores to other measures of mobility. The LSA was included in a population-based study of health, functioning and mobility among older persons in Sweden, and the present analysis comprised 312 community-dwelling participants. To test the concurrent validity, the LSA scores were compared to a number of other mobility-related variables, including the Short Physical Performance Battery (SPPB) as well as "stair climbing", "transfers", "transportation", "food shopping", "travel for pleasure" and "community activities". The LSA total mean scores for different levels of the other mobility-related variables, and measures of correlation were calculated. Higher LSA total mean scores were observed with higher levels of all the other mobility related variables. Most of the correlations between the LSA and the other mobility variables were large (r = 0.5-1.0) and significant at the 0.01 level. The LSA total score, as well as independent life-space and assistive life-space correlated with transportation (0.63, 0.66, 0.64) and food shopping (0.55, 0.58, 0.55). Assistive life-space also correlated with SPPB (0.47). With respect to maximal life-space, the correlations with the mobility-related variables were generally lower (below 0.5), probably since this aspect of life-space mobility is highly influenced by social support and is not so dependent on the individual's own physical function. LSA was shown to be a valid measure of mobility when using the LSA total, independent LS or assistive LSA.

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

PubMed

Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

2017-02-14

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

Computation of the soft anomalous dimension matrix in coordinate space

NASA Astrophysics Data System (ADS)

Mitov, Alexander; Sterman, George; Sung, Ilmo

2010-08-01

We complete the coordinate space calculation of the three-parton correlation in the two-loop massive soft anomalous dimension matrix. The full answer agrees with the result found previously by a different approach. The coordinate space treatment of renormalized two-loop gluon exchange diagrams exhibits their color symmetries in a transparent fashion. We compare coordinate space calculations of the soft anomalous dimension matrix with massive and massless eikonal lines and examine its nonuniform limit at absolute threshold.

Arterial Pressure Gradients during Upright Posture and 30 deg Head Down Tilt

NASA Technical Reports Server (NTRS)

Sanchez, E. R; William, J. M.; Ueno, T.; Ballard, R. E.; Hargens, A. R.; Holton, Emily M. (Technical Monitor)

1997-01-01

Gravity alters local blood pressure within the body so that arterial pressures in the head and foot are lower and higher, respectively, than that at heart level. Furthermore, vascular responses to local alterations of arterial pressure are probably important to maintain orthostatic tolerance upon return to the Earth after space flight. However, it has been difficult to evaluate the body's arterial pressure gradient due to the lack of noninvasive technology. This study was therefore designed to investigate whether finger arterial pressure (FAP), measured noninvasively, follows a normal hydrostatic pressure gradient above and below heart level during upright posture and 30 deg head down tilt (HDT). Seven healthy subjects gave informed consent and were 19 to 52 years old with a height range of 158 to 181 cm. A Finapres device measured arterial pressure at different levels of the body by moving the hand from 36 cm below heart level (BH) to 72 cm above heart level (AH) in upright posture and from 36 cm BH to 48 cm AH during HDT in increments of 12 cm. Mean FAP creased by 85 mmHg transitioning from BH to AH in upright posture, and the pressure gradient calculated from hydrostatic pressure difference (rho(gh)) was 84 mmHg. In HDT, mean FAP decreased by 65 mmHg from BH to AH, and the calculated pressure gradient was also 65 mmHg. There was no significant difference between the measured FAP gradient and the calculated pressure gradient, although a significant (p = 0.023) offset was seen for absolute arterial pressure in upright posture. These results indicate that arterial pressure at various levels can be obtained from the blood pressure at heart level by calculating rho(gh) + an offset. The offset equals the difference between heart level and the site of measurement. In summary, we conclude that local blood pressure gradients can be measured by noninvasive studies of FAP.

LLNL Mercury Project Trinity Open Science Final Report

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

Brantley, Patrick; Dawson, Shawn; McKinley, Scott

2016-04-20

The Mercury Monte Carlo particle transport code developed at Lawrence Livermore National Laboratory (LLNL) is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. As a result, a question arises as to the level of convergence of the calculations with Monte Carlo simulation particle count. In the Trinity Open Science calculations, one main focus was to investigate convergence of the relevant simulation quantities with Monte Carlo particle count to assess the current simulation methodology. Both for this application space but also of more general applicability, wemore » also investigated the impact of code algorithms on parallel scaling on the Trinity machine as well as the utilization of the Trinity DataWarp burst buffer technology in Mercury via the LLNL Scalable Checkpoint/Restart (SCR) library.« less

Diversity in sound pressure levels and estimated active space of resident killer whale vocalizations.

PubMed

Miller, Patrick J O

2006-05-01

Signal source intensity and detection range, which integrates source intensity with propagation loss, background noise and receiver hearing abilities, are important characteristics of communication signals. Apparent source levels were calculated for 819 pulsed calls and 24 whistles produced by free-ranging resident killer whales by triangulating the angles-of-arrival of sounds on two beamforming arrays towed in series. Levels in the 1-20 kHz band ranged from 131 to 168 dB re 1 microPa at 1 m, with differences in the means of different sound classes (whistles: 140.2+/-4.1 dB; variable calls: 146.6+/-6.6 dB; stereotyped calls: 152.6+/-5.9 dB), and among stereotyped call types. Repertoire diversity carried through to estimates of active space, with "long-range" stereotyped calls all containing overlapping, independently-modulated high-frequency components (mean estimated active space of 10-16 km in sea state zero) and "short-range" sounds (5-9 km) included all stereotyped calls without a high-frequency component, whistles, and variable calls. Short-range sounds are reported to be more common during social and resting behaviors, while long-range stereotyped calls predominate in dispersed travel and foraging behaviors. These results suggest that variability in sound pressure levels may reflect diverse social and ecological functions of the acoustic repertoire of killer whales.

Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

NASA Astrophysics Data System (ADS)

Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

2018-05-01

This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.

A four-component Fock-space coupled cluster investigation of the HM(CO)5, (M = Mn, Re) photoelectron spectra

NASA Astrophysics Data System (ADS)

Nikoobakht, Behnam; Siebert, Max; Pernpointner, Markus

2015-11-01

In this work, we readdress the photoelectron spectra of the HM(CO)5, (M=Mn, Re) carbonyl complexes by applying four-component Fock-space coupled cluster (FSCC) methods for their calculation in order to extend earlier studies based on less demanding approaches. The final-state characterisation was based on group theoretical considerations of the contributing orbitals and allowed for an unambiguous assignment. Energy level diagrams show the effect of spin-orbit (SO) coupling starting from scalar relativistic results and for the heavy representative HRe(CO)5 nonadditivity effects of SO and electron correlation can be observed requiring a consistent treatment of both contributions.

Modeling the effects of wind tunnel wall absorption on the acoustic radiation characteristics of propellers

NASA Technical Reports Server (NTRS)

Baumeister, K. J.; Eversman, W.

1986-01-01

Finite element theory is used to calculate the acoustic field of a propeller in a soft walled circular wind tunnel and to compare the radiation patterns to the same propeller in free space. Parametric solutions are present for a 'Gutin' propeller for a variety of flow Mach numbers, admittance values at the wall, microphone position locations, and propeller to duct radius ratios. Wind tunnel boundary layer is not included in this analysis. For wall admittance nearly equal to the characteristic value of free space, the free field and ducted propeller models agree in pressure level and directionality. In addition, the need for experimentally mapping the acoustic field is discussed.

Modeling the effects of wind tunnel wall absorption on the acoustic radiation characteristics of propellers

NASA Technical Reports Server (NTRS)

Baumeister, K. J.; Eversman, W.

1986-01-01

Finite element theory is used to calculate the acoustic field of a propeller in a soft walled circular wind tunnel and to compare the radiation patterns to the same propeller in free space. Parametric solutions are present for a "Gutin" propeller for a variety of flow Mach numbers, admittance values at the wall, microphone position locations, and propeller to duct radius ratios. Wind tunnel boundary layer is not included in this analysis. For wall admittance nearly equal to the characteristic value of free space, the free field and ducted propeller models agree in pressure level and directionality. In addition, the need for experimentally mapping the acoustic field is discussed.

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

PubMed

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer.

PubMed

Jiang, Wei; Luo, Yun; Maragliano, Luca; Roux, Benoît

2012-11-13

An extremely scalable computational strategy is described for calculations of the potential of mean force (PMF) in multidimensions on massively distributed supercomputers. The approach involves coupling thousands of umbrella sampling (US) simulation windows distributed to cover the space of order parameters with a Hamiltonian molecular dynamics replica-exchange (H-REMD) algorithm to enhance the sampling of each simulation. In the present application, US/H-REMD is carried out in a two-dimensional (2D) space and exchanges are attempted alternatively along the two axes corresponding to the two order parameters. The US/H-REMD strategy is implemented on the basis of parallel/parallel multiple copy protocol at the MPI level, and therefore can fully exploit computing power of large-scale supercomputers. Here the novel technique is illustrated using the leadership supercomputer IBM Blue Gene/P with an application to a typical biomolecular calculation of general interest, namely the binding of calcium ions to the small protein Calbindin D9k. The free energy landscape associated with two order parameters, the distance between the ion and its binding pocket and the root-mean-square deviation (rmsd) of the binding pocket relative the crystal structure, was calculated using the US/H-REMD method. The results are then used to estimate the absolute binding free energy of calcium ion to Calbindin D9k. The tests demonstrate that the 2D US/H-REMD scheme greatly accelerates the configurational sampling of the binding pocket, thereby improving the convergence of the potential of mean force calculation.

Distribution of green open space in Malang City based on multispectral data

NASA Astrophysics Data System (ADS)

Hasyim, A. W.; Hernawan, F. P.

2017-06-01

Green open space is one of the land that its existence is quite important in urban areas where the minimum area is set to reach 30% of the total area of the city. Malang which has an area of 110,6 square kilometers, is one of the major cities in East Java Province that is prone to over-land conversion due to development needs. In support of the green space program, calculation of green space is needed precisely so that remote sensing which has high accuracy is now used for measurement of green space. This study aims to analyze the area of green open space in Malang by using Landsat 8 image in 2015. The method used was the vegetation index that is Normalized Difference Vegetation Index (NDVI). From the study obtained the calculation of green open space was better to use the vegetation index method to avoid the occurrence of misclassification of other types of land use. The results of the calculation of green open space using NDVI found that the area of green open space in Malang City in 2015 reached 39% of the total area.

The influence of nonstationarity of the solar activity and general solar field on modulation of cosmic rays

NASA Technical Reports Server (NTRS)

Zusmanovich, A. G.; Kryakunova, O. N.; Churunova, L. F.; Shvartsman, Y. E.

1985-01-01

A numerical model of the propagation of galactic cosmic rays in interplanetary space was constructed for the case when the modulation depth determined by the level of solar activity changed in time. Also the contribution of particle drift in the regular field was calculated, and the agreement with experimental data concerning the ratio of protons and electrons in two solar activity minima is shown.

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-12-01

By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

Nonlinear Analysis of Squeeze Film Dampers Applied to Gas Turbine Helicopter Engines.

DTIC Science & Technology

1980-11-01

calculate the stability (complex roots) of a multi-level gas turbine with aero- dynamic excitation. This program has been applied to the space shuttle...such phenomena as oil film whirl. This paper devlops an analysis technique incorporating modal analysis and fast Fourier transform tech- niques to...USING A SQUEEZE FILM BEARING By M. A. Simpson Research Engineer L. E. Barrett Reserach Assistant Professor Department of Mechanical and Aerospace

Attenuation of Outdoor Sound Propagation Levels by a Snow Cover

DTIC Science & Technology

1993-11-01

20 kN s m-4. Calculations of ground motion induced by the atmospheric sound waves were made using a viscoelastic model of the ground and the... Models of ground impedance. Past predictions of the material : effective flow resistivity a, porosity Q, acoustic pulse waveforms (Don and Cramond 1987...fibrous absorbent materials . Applied particle motion induced by a point source above a Acoustics, 3: 105-116. poroelastic half-space. Journal of the

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

Radiation risk predictions for Space Station Freedom orbits

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Atwell, William; Weyland, Mark; Hardy, Alva C.; Wilson, John W.; Townsend, Lawrence W.; Shinn, Judy L.; Katz, Robert

1991-01-01

Risk assessment calculations are presented for the preliminary proposed solar minimum and solar maximum orbits for Space Station Freedom (SSF). Integral linear energy transfer (LET) fluence spectra are calculated for the trapped proton and GCR environments. Organ dose calculations are discussed using the computerized anatomical man model. The cellular track model of Katz is applied to calculate cell survival, transformation, and mutation rates for various aluminum shields. Comparisons between relative biological effectiveness (RBE) and quality factor (QF) values for SSF orbits are made.

From Earth to Mars, Radiation Intensities in Interplanetary Space

NASA Astrophysics Data System (ADS)

O'Brien, Keran

2007-10-01

The radiation field in interplanetary space between Earth and Mars is rather intense. Using a modified version of the ATROPOS Monte Carlo code combined with a modified version of the deterministic code, PLOTINUS, the effective dose rate to crew members in space craft hull shielded with a shell of 2 g/cm^2 of aluminum and 20 g/cm^2 of polyethylene was calculated to be 51 rem/y. The total dose during the solar-particle event of September 29, 1989, GLE 42, was calculated to be 50 rem. The dose in a ``storm cellar'' of 100 g/cm^2 of polyethylene equivalent during this time was calculated to be 5 rem. The calculations were for conditions corresponding to a recent solar minimum.

MODELING PARTICULATE CHARGING IN ESPS

EPA Science Inventory

In electrostatic precipitators there is a strong interaction between the particulate space charge and the operating voltage and current of an electrical section. Calculating either the space charge or the operating point when the other is fixed is not difficult, but calculating b...

Calculation of the electric field resulting from human body rotation in a magnetic field

NASA Astrophysics Data System (ADS)

Cobos Sánchez, Clemente; Glover, Paul; Power, Henry; Bowtell, Richard

2012-08-01

A number of recent studies have shown that the electric field and current density induced in the human body by movement in and around magnetic resonance imaging installations can exceed regulatory levels. Although it is possible to measure the induced electric fields at the surface of the body, it is usually more convenient to use numerical models to predict likely exposure under well-defined movement conditions. Whilst the accuracy of these models is not in doubt, this paper shows that modelling of particular rotational movements should be treated with care. In particular, we show that v  ×  B rather than -(v  ·  ∇)A should be used as the driving term in potential-based modelling of induced fields. Although for translational motion the two driving terms are equivalent, specific examples of rotational rigid-body motion are given where incorrect results are obtained when -(v  ·  ∇)A is employed. In addition, we show that it is important to take into account the space charge which can be generated by rotations and we also consider particular cases where neglecting the space charge generates erroneous results. Along with analytic calculations based on simple models, boundary-element-based numerical calculations are used to illustrate these findings.

Mode Behavior in Ultralarge Ring Lasers

NASA Astrophysics Data System (ADS)

Hurst, Robert B.; Dunn, Robert W.; Schreiber, K. Ulrich; Thirkettle, Robert J.; MacDonald, Graeme K.

2004-04-01

Contrary to expectations based on mode spacing, single-mode operation in very large He-Ne ring lasers may be achieved at intracavity power levels up to ~0.15 times the saturation intensity for the He-Ne transition. Homogeneous line broadening at a high total gas pressure of 4-6 Torr allows a single-peaked gain profile that suppresses closely spaced multiple modes. At startup, decay of initial multiple modes may take tens of seconds. The single remaining mode in each direction persists metastably as the cavity is detuned by many times the mode frequency spacing. A theoretical explanation requires the gain profile to be concave down and to satisfy an inequality related to slope and saturation at the operating frequency. Calculated metastable frequency ranges are greater than 150 MHz at 6 Torr and depend strongly on pressure. Examples of unusual stable mode configurations are shown, with differently numbered modes in the two directions and with multiple modes at a spacing of ~100 MHz.

Mode behavior in ultralarge ring lasers.

PubMed

Hurst, Robert B; Dunn, Robert W; Schreiber, K Ulrich; Thirkettle, Robert J; MacDonald, Graeme K

2004-04-10

Contrary to expectations based on mode spacing, single-mode operation in very large He-Ne ring lasers may be achieved at intracavity power levels up to approximately0.15 times the saturation intensity for the He-Ne transition. Homogeneous line broadening at a high total gas pressure of 4-6 Torr allows a single-peaked gain profile that suppresses closely spaced multiple modes. At startup, decay of initial multiple modes may take tens of seconds. The single remaining mode in each direction persists metastably as the cavity is detuned by many times the mode frequency spacing. A theoretical explanation requires the gain profile to be concave down and to satisfy an inequality related to slope and saturation at the operating frequency. Calculated metastable frequency ranges are > 150 MHz at 6 Torr and depend strongly on pressure. Examples of unusual stable mode configurations are shown, with differently numbered modes in the two directions and with multiple modes at a spacing of approximately 100 MHz.

Conceptual design of a hybrid Ge:Ga detector array

NASA Technical Reports Server (NTRS)

Parry, C. M.

1984-01-01

For potential applications in space infrared astronomy missions such as the Space Infrared Telescope Facility and the Large Deployable Reflector, integrated arrays of long-wavelength detectors are desired. The results of a feasibility study which developed a design for applying integrated array techniques to a long-wavelength (gallium-doped germanium) material to achieve spectral coverage between 30 and 200 microns are presented. An approach which builds up a two-dimensional array by stacking linear detector modules is presented. The spectral response of the Ge:Ga detectors is extended to 200 microns by application of uniaxial stress to the stack of modules. The detectors are assembled with 1 mm spacing between the elements. Multiplexed readout of each module is accomplished with integration sampling of a metal-oxide-semiconductor (MOS) switch chip. Aspects of the overall design, including the anticipated level of particle effects on the array in the space environment, a transparent electrode design for 200 microns response, estimates of optical crosstalk, and mechanical stress design calculations are included.

Quantitative modeling of total ionizing dose reliability effects in device silicon dioxide layers

NASA Astrophysics Data System (ADS)

Rowsey, Nicole L.

The electrical breakdown of oxides and oxide/semiconductor interfaces is one of the main reasons for device failure in integrated circuits, especially devices under high-stress conditions. One high-stress environment of interest is the space environment. All electronics are vulnerable to ionizing radiation; any high-energy particle that passes through an insulating layer will deposit unwanted charge there, causing shifts in device characteristics. Designing electronics for use in space can be a challenge, because much more energetic radiation exits in space than on Earth, as there is no atmosphere in space to collide with, and thereby reduce the energy of, energetic particles. Although oxide charging due to ionizing radiation creates well-known changes in device characteristics, or total ionizing dose effects, it is still poorly-understood exactly how these changes come about. There are many theories that draw upon a large body of both experimental work and, more recently, quantum-mechanical first principles calculations at the molecular level. This work uses FLOODS, a 3D object-oriented device simulator with multi-physics capability, to investigate these theories, by simulating oxide degradation in realistic device geometries, and comparing the subsequent degradation in device characteristics to experimental measurements. The charge trapping and defect-modulated transport models developed and implemented here have resulted in the first quantitative account of the enhanced low-dose-rate sensitivity effect, and are applicable in a comprehensive range of hydrogen environments. Measurements show that devices exposed to ionizing radiation at high dose rates exhibit less degradation that those exposed at low dose rates. Furthermore, the observed trend differs depending on the amount of hydrogen available before, during, and after irradiation. It is therefore important to understand and take into account the effects of dose rate and hydrogen when developing accelerated testing procedures for devices which have been exposed to various levels of hydrogen during processing and packaging, and which must be deployed in the low-dose-rate space environment. Thus, this work represents a substantial increase in the state-of-the-art, since a quantitative model has not previously been available. The success of the model is due in great part to the use of first-principles calculations of defect and hydrogen bond energies. Vanderbilt collaborators provided the results of these calculations as input to the FLOODS simulations. Using these physical insights, a sensitivity analysis in FLOODS yielded insights into key controlling parameters.

14 CFR 36.803 - Noise evaluation and calculation.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Noise evaluation and calculation. 36.803 Section 36.803 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION AIRCRAFT NOISE STANDARDS: AIRCRAFT TYPE AND AIRWORTHINESS CERTIFICATION Helicopters § 36.803 Noise...

14 CFR 36.803 - Noise evaluation and calculation.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Noise evaluation and calculation. 36.803 Section 36.803 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION AIRCRAFT NOISE STANDARDS: AIRCRAFT TYPE AND AIRWORTHINESS CERTIFICATION Helicopters § 36.803 Noise...

14 CFR 36.803 - Noise evaluation and calculation.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Noise evaluation and calculation. 36.803 Section 36.803 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION AIRCRAFT NOISE STANDARDS: AIRCRAFT TYPE AND AIRWORTHINESS CERTIFICATION Helicopters § 36.803 Noise...

ELECTRA © Launch and Re-Entry Safety Analysis Tool

NASA Astrophysics Data System (ADS)

Lazare, B.; Arnal, M. H.; Aussilhou, C.; Blazquez, A.; Chemama, F.

2010-09-01

French Space Operation Act gives as prime objective to National Technical Regulations to protect people, properties, public health and environment. In this frame, an independent technical assessment of French space operation is delegated to CNES. To perform this task and also for his owns operations CNES needs efficient state-of-the-art tools for evaluating risks. The development of the ELECTRA© tool, undertaken in 2007, meets the requirement for precise quantification of the risks involved in launching and re-entry of spacecraft. The ELECTRA© project draws on the proven expertise of CNES technical centers in the field of flight analysis and safety, spaceflight dynamics and the design of spacecraft. The ELECTRA© tool was specifically designed to evaluate the risks involved in the re-entry and return to Earth of all or part of a spacecraft. It will also be used for locating and visualizing nominal or accidental re-entry zones while comparing them with suitable geographic data such as population density, urban areas, and shipping lines, among others. The method chosen for ELECTRA© consists of two main steps: calculating the possible reentry trajectories for each fragment after the spacecraft breaks up; calculating the risks while taking into account the energy of the fragments, the population density and protection afforded by buildings. For launch operations and active re-entry, the risk calculation will be weighted by the probability of instantaneous failure of the spacecraft and integrated for the whole trajectory. ELECTRA©’s development is today at the end of the validation phase, last step before delivery to users. Validation process has been performed in different ways: numerical application way for the risk formulation; benchmarking process for casualty area, level of energy of the fragments entries and level of protection housing module; best practices in space transportation industries concerning dependability evaluation; benchmarking process for world population repartition leading to the choice of a worldwide used model called GPW V3. Then, the complementary part for validation has been numerous system tests, most of them by comparison with already existing tools, operationally used for example into the European Space port in French Guyana. The purpose of this article is to review the method and models chosen by CNES for describing physical phenomena and the results of validation process including comparison with other risk assessment tools.

Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

DOE PAGES

Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; ...

2015-12-09

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D 4h-symmetric, 1,2,3,4-cyclobutanetetraone (C 4O 4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π( 1A 1g) state, the singlet 10π( 1A 1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π( 1A 1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π( 1B 2u) and 9π( 3B 2u), respectively, originating from single occupancy of the HOMO and LUMO.more » Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π( 3B 2u) < 8π( 1A 1g) < 9π( 1B 2u) < 10π( 1A 1g) and that the 8π( 1A 1g) - 9π( 3B 2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

A Recommended New Approach on Motorization Ratio Calculations of Stepper Motors

NASA Technical Reports Server (NTRS)

Nalbandian, Ruben; Blais, Thierry; Horth, Richard

2014-01-01

Stepper motors are widely used on most spacecraft mechanisms requiring repeatable and reliable performance. The unique detent torque characteristics of these type of motors makes them behave differently when subjected to low duty cycle excitations where the applied driving pulses are only energized for a fraction of the pulse duration. This phenomenon is even more pronounced in discrete permanent magnet stepper motors used in the space industry. While the inherent high detent properties of discrete permanent magnets provide desirable unpowered holding performance characteristics, it results in unique behavior especially in low duty cycles. Notably, the running torque reduces quickly to the unpowered holding torque when the duty cycle is reduced. The space industry's accepted methodology of calculating the Motorization Ratio (or Torque Margin) is more applicable to systems where the power is continuously applied to the motor coils like brushless DC motors where the cogging torques are low enough not to affect the linear performance of the motors as a function of applied current. This paper summarizes the theoretical and experimental studies performed on a number of space qualified motors under different pulse rates and duty cycles. It is the intention of this paper to introduce a new approach to calculate the Motorization Ratios for discrete permanent magnet steppers under all full and partial duty cycle regimes. The recommended approach defines two distinct relationships to calculate the Motorization Ratio for 100 percent duty cycle and partial duty cycle, when the motor detent (unpowered holding torque) is the main contributor to holding position. These two computations reflect accurately the stepper motor physical behavior as a function of the command phase (ON versus OFF times of the pulses), pointing out how the torque contributors combine. Important points highlighted under this study are the torque margin computations, in particular for well characterized mechanisms. The rationale at CDR level versus TRR/TRB level will be discussed, aiming at avoiding too much conservatism for units that have extensive test and in flight heritage. A critical topic is related to the magnetic losses and how to sort out such phenomena as a function of the motor type being used. For instance, detent torque is a major contributor that has no reason to evolve during life and is not an uncontrolled torque loss.

Laser Spectroscopy and AB Initio Calculations on the TaF Molecule

NASA Astrophysics Data System (ADS)

Ng, Kiu Fung; Zou, Wenli; Liu, Wenjian; Cheung, Allan S. C.

2016-06-01

Electronic transition spectrum of the tantalum monoflouride (TaF) molecule in the spectral region between 448 and 520 nm has been studied using the technique of laser-ablation/reaction free jet expansion and laser induced fluorescence spectroscopy. TaF molecule was produced by reacting laser-ablated tantalum atoms with sulfur hexafluoride gas seeded in argon. Sixteen vibrational bands with resolved rotational structure have been recorded and analyzed, which were organized into six electronic transition systems and the ground state has been identified to be the X3Σ-(0+) state with bond length, ro, and equilibrium vibrational frequency, ωe, determined to be 1.8209 Å and 700.1 wn respectively. In addition, four vibrational bands belong to another transition system involving lower state with Ω = 2 component has also been analyzed. All observed transitions are with ΔΩ = 0. Least-squares fit of the measured line positions yielded molecular constants for the electronic states involved. The Λ-S and Ω states of TaF were calculated at the state-averaged complete active space self-consistent field (SA-CASSCF) and the subsequent internally contracted multi-reference configuration interaction with singles and doubles and Davidson's cluster correction (MRCISD+Q) levels of theory with the active space of 4 electrons in 6 orbitals, that is, the molecular orbitals corresponding to Ta 5d6s are active. The spin-orbit coupling (SOC) is calculated by the state-interaction approach at the SA-CASSCF level via the relativistic effective core potentials (RECPs) spin-orbit operator, where the diagonal elements of the spin-orbit matrix are replaced by the above MRCISD+Q energies. The spectroscopic properties of the ground and many low-lying electronic states of the TaF molecule will be reported. With respect to the observed electronic states in this work, the calculated results are in good agreement with our experimental determinations. This work represents the first experimental investigation of the molecular structure of the TaF molecule.

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

PubMed

Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald

2017-09-12

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

A k-space method for acoustic propagation using coupled first-order equations in three dimensions.

PubMed

Tillett, Jason C; Daoud, Mohammad I; Lacefield, James C; Waag, Robert C

2009-09-01

A previously described two-dimensional k-space method for large-scale calculation of acoustic wave propagation in tissues is extended to three dimensions. The three-dimensional method contains all of the two-dimensional method features that allow accurate and stable calculation of propagation. These features are spectral calculation of spatial derivatives, temporal correction that produces exact propagation in a homogeneous medium, staggered spatial and temporal grids, and a perfectly matched boundary layer. Spectral evaluation of spatial derivatives is accomplished using a fast Fourier transform in three dimensions. This computational bottleneck requires all-to-all communication; execution time in a parallel implementation is therefore sensitive to node interconnect latency and bandwidth. Accuracy of the three-dimensional method is evaluated through comparisons with exact solutions for media having spherical inhomogeneities. Large-scale calculations in three dimensions were performed by distributing the nearly 50 variables per voxel that are used to implement the method over a cluster of computers. Two computer clusters used to evaluate method accuracy are compared. Comparisons of k-space calculations with exact methods including absorption highlight the need to model accurately the medium dispersion relationships, especially in large-scale media. Accurately modeled media allow the k-space method to calculate acoustic propagation in tissues over hundreds of wavelengths.

Risk Assessment During the Final Phase of an Uncontrolled Re-Entry

NASA Astrophysics Data System (ADS)

Gaudel, A.; Hourtolle, C.; Goester, J. F.; Fuentes, N.

2013-09-01

As French National Space Agency, CNES is empowered to monitor compliance with technical regulations of the French Space Operation Act, FSOA, and to take all necessary measures to ensure the safety of people, property, public health and environment for all space operations involving French responsibility at international level.Therefore, CNES developed ELECTRA that calculates the risk for ground population involved in three types of events: rocket launching, controlled re-entry and uncontrolled re-entry. For the first two cases, ELECTRA takes into account degraded cases due to a premature stop of propulsion.Major evolutions were implemented recently on ELECTRA to meet new users' requirements, like the risk assessment during the final phase of uncontrolled re-entry, that can be combined with the computed risk for each country involved by impacts.The purpose of this paper is to provide an overview of the ELECTRA method and main functionalities, and then to highlight these recent improvements.

Fluctuations of Wigner-type random matrices associated with symmetric spaces of class DIII and CI

NASA Astrophysics Data System (ADS)

Stolz, Michael

2018-02-01

Wigner-type randomizations of the tangent spaces of classical symmetric spaces can be thought of as ordinary Wigner matrices on which additional symmetries have been imposed. In particular, they fall within the scope of a framework, due to Schenker and Schulz-Baldes, for the study of fluctuations of Wigner matrices with additional dependencies among their entries. In this contribution, we complement the results of these authors by explicit calculations of the asymptotic covariances for symmetry classes DIII and CI and thus obtain explicit CLTs for these classes. On the technical level, the present work is an exercise in controlling the cumulative effect of systematically occurring sign factors in an involved sum of products by setting up a suitable combinatorial model for the summands. This aspect may be of independent interest. Research supported by Deutsche Forschungsgemeinschaft (DFG) via SFB 878.

Novel strategy to implement active-space coupled-cluster methods

NASA Astrophysics Data System (ADS)

Rolik, Zoltán; Kállay, Mihály

2018-03-01

A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representation of amplitudes and intermediates is used as long as it is beneficial, but the contractions are evaluated as matrix products. Using a new diagrammatic technique, the CC equations are represented in a compact form due to the string notations we introduced. As an application of these ideas, a new automated implementation of the single-reference-based multi-reference CC equations is presented for arbitrary excitation levels. The new program can be considered as an improvement over the previous implementations in many respects; e.g., diagram contributions are evaluated by efficient vectorized subroutines. Timings for test calculations for various complete active-space problems are presented. As an application of the new code, the weak interactions in the Be dimer were studied.

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

DOE PAGES

Zaporozhets, Irina A.; Ivanov, Vladimir V.; Lyakh, Dmitry I.; ...

2015-07-13

The earlier proposed multi-reference state-specific coupled-cluster theory with the complete active space reference suffered from a problem of energy discontinuities when the formal reference state was changing in the calculation of the potential energy curve (PEC). A simple remedy to the discontinuity problem is found and is presented in this work. It involves using natural complete active space self-consistent field active orbitals in the complete active space coupled-cluster calculations. As a result, the approach gives smooth PECs for different types of dissociation problems, as illustrated in the calculations of the dissociation of the single bond in the hydrogen fluorine moleculemore » and of the symmetric double-bond dissociation in the water molecule.« less

Multi-technique combination of space geodesy observations

NASA Astrophysics Data System (ADS)

Zoulida, Myriam; Pollet, Arnaud; Coulot, David; Biancale, Richard; Rebischung, Paul; Collilieux, Xavier

2014-05-01

Over the last few years, combination at the observation level (COL) of the different space geodesy techniques has been thoroughly studied. Various studies have shown that this type of combination can take advantage of common parameters. Some of these parameters, such as Zenithal Tropospheric Delays (ZTD), are available on co-location sites, where more than one technique is present. Local ties (LT) are provided for these sites, and act as intra-technique links and allow resulting terrestrial reference frames (TRF) to be homogeneous. However the use of LT can be problematic on weekly calculations, where their geographical distribution can be poor, and there are often differences observed between available LTs and space geodesy results. Similar co-locations can be found on multi-technique satellites, where more than one technique receiver is featured. A great advantage of these space ties (STs) is the densification of co-locations as the orbiting satellite acts as a moving station. The challenge of using space ties relies in the accurate knowledge or estimation of their values, as officially provided values are sometimes not reaching the required level of precision for the solution, due to receivers' or acting forces mismodelings and other factors. Thus, the necessity of an estimation and/or weighting strategy for the STs is introduced. To this day, on subsets of available data, using STs has shown promising results regarding the TRF determination through the stations' positions estimation, on the orbit determination of the GPS constellation and on the GPS antenna Phase Center Offsets and Variations (PCO and PCV) . In this study, results from a multi-technique combination including the Jason-2 satellite and its effect on the GNSS orbit determination during the CONT2011 period are presented, as well as some preliminary results on station positions' determination. Comparing resulting orbits with official solutions provides an assessment of the effect on the orbit calculation by introducing orbiting stations' observations. Moreover, simulated solutions will be presented, showing the effect of adding multi-technique observations on the estimation of STs parameters errors, such as Laser Retroreflector Offsets (LROs) or GNSS antennae Phase Center Offsets (PCOs).

Space radiation incident on SATS missions

NASA Technical Reports Server (NTRS)

Stassinopoulos, E. G.

1973-01-01

A special orbital radiation study was conducted in order to evaluate mission encountered energetic particle fluxes. This information is to be supplied to the project subsystem engineers for their guidance in designing flight hardware to withstand the expected radiation levels. Flux calculations were performed for a set of 20 nominal trajectories placed at several altitudes and inclinations. Temporal variations in the ambient electron environment were considered and partially accounted for. Magnetic field calculations were performed with a current field model, extrapolated to the tentative SATS launch epoch with linear time terms. Orbital flux integrations ware performed with the latest proton and electron environment models, using new computational methods. The results are presented in graphical and tabular form. Estimates of energetic solar proton fluxes are given for a one year mission at selected integral energies ranging from 10 to 100 Mev, calculated for a year of maximum solar activity during the next solar cycle.

Analysis of Weibull Grading Test for Solid Tantalum Capacitors

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander

2010-01-01

Weibull grading test is a powerful technique that allows selection and reliability rating of solid tantalum capacitors for military and space applications. However, inaccuracies in the existing method and non-adequate acceleration factors can result in significant, up to three orders of magnitude, errors in the calculated failure rate of capacitors. This paper analyzes deficiencies of the existing technique and recommends more accurate method of calculations. A physical model presenting failures of tantalum capacitors as time-dependent-dielectric-breakdown is used to determine voltage and temperature acceleration factors and select adequate Weibull grading test conditions. This, model is verified by highly accelerated life testing (HALT) at different temperature and voltage conditions for three types of solid chip tantalum capacitors. It is shown that parameters of the model and acceleration factors can be calculated using a general log-linear relationship for the characteristic life with two stress levels.

Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

PubMed

Haghighi Mood, Kaveh; Lüchow, Arne

2017-08-17

Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.

Reliability of High-Voltage Tantalum Capacitors. Parts 3 and 4)

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander

2010-01-01

Weibull grading test is a powerful technique that allows selection and reliability rating of solid tantalum capacitors for military and space applications. However, inaccuracies in the existing method and non-adequate acceleration factors can result in significant, up to three orders of magnitude, errors in the calculated failure rate of capacitors. This paper analyzes deficiencies of the existing technique and recommends more accurate method of calculations. A physical model presenting failures of tantalum capacitors as time-dependent-dielectric-breakdown is used to determine voltage and temperature acceleration factors and select adequate Weibull grading test conditions. This model is verified by highly accelerated life testing (HALT) at different temperature and voltage conditions for three types of solid chip tantalum capacitors. It is shown that parameters of the model and acceleration factors can be calculated using a general log-linear relationship for the characteristic life with two stress levels.

Inherent Structure versus Geometric Metric for State Space Discretization

PubMed Central

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-01-01

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the micro cluster level, the IS approach and root-mean-square deviation (RMSD) based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the micro clusters are similar. The discrepancy at the micro cluster level leads to different macro clusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macro cluster level. PMID:26915811

Ordered Polymers for Space Applications.

DTIC Science & Technology

1987-10-12

nitrogens. Reaction with alkyl halides would form pyridinium halides. Compound 3 was prepared by reaction of DABDT with nicotinic acid in PPA. We have also...HCI. To the clear solution *was added 10.793 g (87.67 mmol) of nicotinic acid and 24.49 g of P205 (the final calculated P20 5 content of the solution...expected to be sensitive enough to detect low levels of this impurity. We used Raman and FTIR spectroscopy, but could not detect assignable differences

Probabilistic structural analysis methods and applications

NASA Technical Reports Server (NTRS)

Cruse, T. A.; Wu, Y.-T.; Dias, B.; Rajagopal, K. R.

1988-01-01

An advanced algorithm for simulating the probabilistic distribution of structural responses due to statistical uncertainties in loads, geometry, material properties, and boundary conditions is reported. The method effectively combines an advanced algorithm for calculating probability levels for multivariate problems (fast probability integration) together with a general-purpose finite-element code for stress, vibration, and buckling analysis. Application is made to a space propulsion system turbine blade for which the geometry and material properties are treated as random variables.

Limitation of predictive 2-D liquid chromatography in reducing the database search space in shotgun proteomics: in silico studies.

PubMed

Moskovets, Eugene; Goloborodko, Anton A; Gorshkov, Alexander V; Gorshkov, Mikhail V

2012-07-01

A two-dimensional (2-D) liquid chromatography (LC) separation of complex peptide mixtures that combines a normal phase utilizing hydrophilic interactions and a reversed phase offers reportedly the highest level of 2-D LC orthogonality by providing an even spread of peptides across multiple LC fractions. Matching experimental peptide retention times to those predicted by empirical models describing chromatographic separation in each LC dimension leads to a significant reduction in a database search space. In this work, we calculated the retention times of tryptic peptides separated in the C18 reversed phase at different separation conditions (pH 2 and pH 10) and in TSK gel Amide-80 normal phase. We show that retention times calculated for different 2-D LC separation schemes utilizing these phases start to correlate once the mass range of peptides under analysis becomes progressively narrow. This effect is explained by high degree of correlation between retention coefficients in the considered phases. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nuclear Structure of the Closed Subshell Nucleus 90Zr Studied with the (n,n'(gamma)) Reaction

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

Garrett, P E; Younes, Y; Becker, J A

States in {sup 90}Zr have been observed with the (n,n{prime}{gamma}) reaction using both spallation and monoenergetic accelerator-produced neutrons. A scheme comprised of 81 levels and 157 transitions was constructed concentrating on levels below 5.6 MeV in excitation energy. Spins have been determined by considering data from all experimental studies performed for {sup 90}Zr. Lifetimes have been deduced using the Doppler-shift attenuation method for many of the states and transition rates have been obtained. A spherical shell-model interpretation in terms of particle-hole excitations assuming a {sup 88}Sr closed core is given. In some cases, enhancements in B(M1) and B(E2) values aremore » observed that cannot be explained by assuming simple particle-hole excitations. Shell-model calculations using an extended f pg-shell model space reproduce the spectrum of excited states very well, and the gross features of the B(M1) and B(E2) transition rates. Transition rates for individual levels show discrepancies between calculations and experimental values.« less

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

Development of the Science Data System for the International Space Station Cold Atom Lab

NASA Technical Reports Server (NTRS)

van Harmelen, Chris; Soriano, Melissa A.

2015-01-01

Cold Atom Laboratory (CAL) is a facility that will enable scientists to study ultra-cold quantum gases in a microgravity environment on the International Space Station (ISS) beginning in 2016. The primary science data for each experiment consists of two images taken in quick succession. The first image is of the trapped cold atoms and the second image is of the background. The two images are subtracted to obtain optical density. These raw Level 0 atom and background images are processed into the Level 1 optical density data product, and then into the Level 2 data products: atom number, Magneto-Optical Trap (MOT) lifetime, magnetic chip-trap atom lifetime, and condensate fraction. These products can also be used as diagnostics of the instrument health. With experiments being conducted for 8 hours every day, the amount of data being generated poses many technical challenges, such as downlinking and managing the required data volume. A parallel processing design is described, implemented, and benchmarked. In addition to optimizing the data pipeline, accuracy and speed in producing the Level 1 and 2 data products is key. Algorithms for feature recognition are explored, facilitating image cropping and accurate atom number calculations.

Analysis of the effect of curtailment on power and fatigue loads of two aligned wind turbines using an actuator disc approach

NASA Astrophysics Data System (ADS)

Martinen, Silke; Carlén, Ingemar; Nilsson, Karl; Breton, Simon-Philippe; Ivanell, Stefan

2014-06-01

To study the effects of curtailment on both power production and fatigue loading, actuator disc (ACD) simulations of two turbines aligned in the wind direction are performed with the EllipSys3D code developed at DTU/Risø. A simple non-aeroelastic fatigue load evaluation method for ACD simulations is developed. Blade loads, extracted along a line that rotates in the rotor plane with the rotational velocity of the respective turbine, are used to calculate flapwise bending moments. After applying a rainflow counting algorithm an equivalent moment is calculated. Power curtailment is introduced by increasing the blade pitch angle of the first turbine. Evaluation is made with regards to fatigue load reduction at the second turbine and the change in the total production. Further parameters investigated are the spacing between the two turbines and the level of imposed pre-generated turbulence. The aeroelastic code Vidyn, Ganander [1], is used for validation of the ACD load evaluation method. For this purpose, the EllipSys3D simulations are rerun without the second turbine. Time series of cross sectional velocity fields are extracted at positions corresponding to the former placement of the downstream turbine and used as input for aeroelastic turbine load calculations in Vidyn. The results from Vidyn and the results based on the ACD loads show similar trends. Fatigue loads at the downwind turbine are clearly decreasing as the blade pitch angle of the upstream turbine is increasing. The achievable amount of fatigue load reduction depends on the level of the imposed pre-generated turbulence as well as the spacing between the turbines. The presented method is intended for further development of wind park optimization strategies.

Matrix partitioning and EOF/principal component analysis of Antarctic Sea ice brightness temperatures

NASA Technical Reports Server (NTRS)

Murray, C. W., Jr.; Mueller, J. L.; Zwally, H. J.

1984-01-01

A field of measured anomalies of some physical variable relative to their time averages, is partitioned in either the space domain or the time domain. Eigenvectors and corresponding principal components of the smaller dimensioned covariance matrices associated with the partitioned data sets are calculated independently, then joined to approximate the eigenstructure of the larger covariance matrix associated with the unpartitioned data set. The accuracy of the approximation (fraction of the total variance in the field) and the magnitudes of the largest eigenvalues from the partitioned covariance matrices together determine the number of local EOF's and principal components to be joined by any particular level. The space-time distribution of Nimbus-5 ESMR sea ice measurement is analyzed.

Radiation pattern synthesis of planar antennas using the iterative sampling method

NASA Technical Reports Server (NTRS)

Stutzman, W. L.; Coffey, E. L.

1975-01-01

A synthesis method is presented for determining an excitation of an arbitrary (but fixed) planar source configuration. The desired radiation pattern is specified over all or part of the visible region. It may have multiple and/or shaped main beams with low sidelobes. The iterative sampling method is used to find an excitation of the source which yields a radiation pattern that approximates the desired pattern to within a specified tolerance. In this paper the method is used to calculate excitations for line sources, linear arrays (equally and unequally spaced), rectangular apertures, rectangular arrays (arbitrary spacing grid), and circular apertures. Examples using these sources to form patterns with shaped main beams, multiple main beams, shaped sidelobe levels, and combinations thereof are given.

The influence of image sensor irradiation damage on the tracking and pointing accuracy of optical communication system

NASA Astrophysics Data System (ADS)

Li, Xiaoliang; Luo, Lei; Li, Pengwei; Yu, Qingkui

2018-03-01

The image sensor in satellite optical communication system may generate noise due to space irradiation damage, leading to deviation for the determination of the light spot centroid. Based on the irradiation test data of CMOS devices, simulated defect spots in different sizes have been used for calculating the centroid deviation value by grey-level centroid algorithm. The impact on tracking & pointing accuracy of the system has been analyzed. The results show that both the amount and the position of irradiation-induced defect pixels contribute to spot centroid deviation. And the larger spot has less deviation. At last, considering the space radiation damage, suggestions are made for the constraints of spot size selection.

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

Decreasing ventromedial prefrontal cortex deactivation in risky decision making after simulated microgravity: effects of −6° head-down tilt bed rest

PubMed Central

Rao, Li-Lin; Zhou, Yuan; Liang, Zhu-Yuan; Rao, Henyi; Zheng, Rui; Sun, Yan; Tan, Cheng; Xiao, Yi; Tian, Zhi-Qiang; Chen, Xiao-Ping; Wang, Chun-Hui; Bai, Yan-Qiang; Chen, Shan-Guang; Li, Shu

2014-01-01

Space is characterized by risk and uncertainty. As humans play an important role in long-duration space missions, the ability to make risky decisions effectively is important for astronauts who spend extended time periods in space. The present study used the Balloon Analog Risk Task to conduct both behavioral and fMRI experiments to evaluate the effects of simulated microgravity on individuals' risk-taking behavior and the neural basis of the effect. The results showed that participants' risk-taking behavior was not affected by bed rest. However, we found that the ventromedial prefrontal cortex (VMPFC) showed less deactivation after bed rest and that the VMPFC activation in the active choice condition showed no significant difference between the win outcome and the loss outcome after bed rest, although its activation was significantly greater in the win outcome than in the loss outcome before bed rest. These results suggested that the participants showed a decreased level of value calculation after the bed rest. Our findings can contribute to a better understanding of the effect of microgravity on individual higher-level cognitive functioning. PMID:24904338

A robust spatial filtering technique for multisource localization and geoacoustic inversion.

PubMed

Stotts, S A

2005-07-01

Geoacoustic inversion and source localization using beamformed data from a ship of opportunity has been demonstrated with a bottom-mounted array. An alternative approach, which lies within a class referred to as spatial filtering, transforms element level data into beam data, applies a bearing filter, and transforms back to element level data prior to performing inversions. Automation of this filtering approach is facilitated for broadband applications by restricting the inverse transform to the degrees of freedom of the array, i.e., the effective number of elements, for frequencies near or below the design frequency. A procedure is described for nonuniformly spaced elements that guarantees filter stability well above the design frequency. Monitoring energy conservation with respect to filter output confirms filter stability. Filter performance with both uniformly spaced and nonuniformly spaced array elements is discussed. Vertical (range and depth) and horizontal (range and bearing) ambiguity surfaces are constructed to examine filter performance. Examples that demonstrate this filtering technique with both synthetic data and real data are presented along with comparisons to inversion results using beamformed data. Examinations of cost functions calculated within a simulated annealing algorithm reveal the efficacy of the approach.

Structural, spectroscopic (FT-IR, FT-Raman) and theoretical studies of the 1:1 cocrystal of isoniazid with p-coumaric acid

NASA Astrophysics Data System (ADS)

Ravikumar, N.; Gaddamanugu, Gopikrishna; Anand Solomon, K.

2013-02-01

The 1:1 cocrystal of isoniazid (INH) with p-coumaric acid (pCA) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic P21/n space group having four molecules in the asymmetric unit. The cocrystal has been characterized by single crystal X-ray analysis, FTIR, FT Raman and DFT calculations. The crystal structure was stabilized by Osbnd Hphenol⋯Npyridine, Nsbnd H⋯Odbnd C, COOH⋯Nsbnd H and Csbnd H⋯O hydrogen bonding interactions. The geometry optimized structure of the cocrystal at the B3LYP/6-31G(d,p) level of theory has been used to calculate the vibrational frequencies.

Fine structure transitions in Fe XIV

NASA Astrophysics Data System (ADS)

Nahar, Sultana N.

2013-07-01

Results are reported for Fe XIV energy levels and transitions obtained from the ab initio relativistic Breit-Pauli R-matrix (BPRM) method. BPRM method developed under the Iron Project is capable of calculating very large number of fine structure energy levels and corresponding transitions. However, unlike in the atomic structure calculations, where levels are identified spectroscopically based on the leading percentage contributions of configurations, BPRM is incapable of such identification of the levels and hence the transitions. The main reason for it is that the percentage contributions can not be determined exactly from the large number of channels in the R-matrix space. The present report describes an identification method that uses considerations of quantum defects of channels, contributions of channel from outer regions, Hund's rule, and angular momenta algebra for addition and completeness of fine structure components. The present calculations are carried out using a close coupling wave function expansion that included 26 core excitations from configurations 2s22p63s2, 2s22p63s3p,2s22p63p2,2s22p63s3d, and 2s22p63p3d. A total of 1002 fine structure levels with n ⩽ 10, l⩽9, and 0.5 ⩽J⩽ 9.5 with even and odd parities and the corresponding 130,520 electric dipole allowed (E1) fine structure transitions, a most complete set for astrophysical modelings of spectral analysis and opacities, is presented. Large number of new energy levels are found and identified. The energies agree very well, mostly in less than 1% with the highest being 1.9%, with the 68 observed fine structure levels. While the high lying levels may have some uncertainty, an overall accuracy of energy levels should be within 10%. BPRM transitions have been benchmarked with the existing most accurate calculated transition probabilities with very good agreement for most cases. Based on the accuracy of the method and comparisons, most of the transitions can be rated with A (⩽10%) to C (⩽30%).

Effect of noise and filtering on largest Lyapunov exponent of time series associated with human walking.

PubMed

Mehdizadeh, Sina; Sanjari, Mohammad Ali

2017-11-07

This study aimed to determine the effect of added noise, filtering and time series length on the largest Lyapunov exponent (LyE) value calculated for time series obtained from a passive dynamic walker. The simplest passive dynamic walker model comprising of two massless legs connected by a frictionless hinge joint at the hip was adopted to generate walking time series. The generated time series was used to construct a state space with the embedding dimension of 3 and time delay of 100 samples. The LyE was calculated as the exponential rate of divergence of neighboring trajectories of the state space using Rosenstein's algorithm. To determine the effect of noise on LyE values, seven levels of Gaussian white noise (SNR=55-25dB with 5dB steps) were added to the time series. In addition, the filtering was performed using a range of cutoff frequencies from 3Hz to 19Hz with 2Hz steps. The LyE was calculated for both noise-free and noisy time series with different lengths of 6, 50, 100 and 150 strides. Results demonstrated a high percent error in the presence of noise for LyE. Therefore, these observations suggest that Rosenstein's algorithm might not perform well in the presence of added experimental noise. Furthermore, findings indicated that at least 50 walking strides are required to calculate LyE to account for the effect of noise. Finally, observations support that a conservative filtering of the time series with a high cutoff frequency might be more appropriate prior to calculating LyE. Copyright © 2017 Elsevier Ltd. All rights reserved.

External Tank (ET) Foam Thermal/Structural Analysis Project

NASA Technical Reports Server (NTRS)

Moore, David F.; Ungar, Eugene K.; Chang, Li C.; Malroy, Eric T.; Stephan, Ryan A.

2008-01-01

An independent study was performed to assess the pre-launch thermally induced stresses in the Space Shuttle External Tank Bipod closeout and Ice/Frost ramps (IFRs). Finite element models with various levels of detail were built that included the three types of foam (BX-265, NCFI 24-124, and PDL 1034) and the underlying structure and bracketry. Temperature profiles generated by the thermal analyses were input to the structural models to calculate the stress levels. An area of high stress in the Bipod closeout was found along the aluminum tank wall near the phenolic insulator and along the phenolic insulator itself. This area of high stress might be prone to cracking and possible delamination. There is a small region of slightly increased stress in the NCFI 24-124 foam near its joint with the Bipod closeout BX-265 foam. The calculated stresses in the NCFI 24-124 acreage foam are highest at the NCFI 24-124/PDL 1034/tank wall interface under the LO2 and LH2 IFRs. The highest calculated stresses in the LH2 NCFI 24-124 foam are higher than in similar locations in the LO2 IFR. This finding is consistent with the dissection results of IFRs on ET-120.

MRCI study on transition dipole moments and transition probabilities of 18 low-lying states of CP+ cation

NASA Astrophysics Data System (ADS)

Zhou, Dan; Wang, Kedong; Li, Xue

2018-07-01

This study calculates the potential energy curves of 18 Λ-S and 50 Ω states, which arise from the C(3Pg) + P+(3Pg) dissociation channel of the CP+ cation. The calculations are made using the CASSCF method, followed by the icMRCI approach with the Davidson correction. Core-valence correlation and scalar relativistic corrections, as well as extrapolation to the complete basis set limit are included. The transition dipole moments are computed for 25 pairs of Λ-S states. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The Franck-Condon factors and Einstein coefficients of emissions are calculated. Radiative lifetimes are obtained for several vibrational levels of some states. The transitions are evaluated and spectroscopic measurement schemes for observing these Λ-S states are proposed. The potential energy curves, spectroscopic constants, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very accurate and reliable. Because no experimental observations are currently available, the results obtained here can be used as guidelines for the detection of these states in appropriate spectroscopy experiments, in particular for observations in stellar atmospheres and in interstellar space.

Three dimensional calculation of thermonuclear ignition conditions for magnetized targets

NASA Astrophysics Data System (ADS)

Cortez, Ross; Cassibry, Jason; Lapointe, Michael; Adams, Robert

2017-10-01

Fusion power balance calculations, often performed using analytic methods, are used to estimate the design space for ignition conditions. In this paper, fusion power balance is calculated utilizing a 3-D smoothed particle hydrodynamics code (SPFMax) incorporating recent stopping power routines. Effects of thermal conduction, multigroup radiation emission and nonlocal absorption, ion/electron thermal equilibration, and compressional work are studied as a function of target and liner parameters and geometry for D-T, D-D, and 6LI-D fuels to identify the potential ignition design space. Here, ignition is defined as the condition when fusion particle deposition equals or exceeds the losses from heat conduction and radiation. The simulations are in support of ongoing research with NASA to develop advanced propulsion systems for rapid interplanetary space travel. Supported by NASA Innovative Advanced Concepts and NASA Marshall Space Flight Center.

Assessing transfer property and reliability of urban bus network based on complex network theory

NASA Astrophysics Data System (ADS)

Zhang, Hui; Zhuge, Cheng-Xiang; Zhao, Xiang; Song, Wen-Bo

Transfer reliability has an important impact on the urban bus network. The proportion of zero and one transfer time is a key indicator to measure the connectivity of bus networks. However, it is hard to calculate the transfer time between nodes because of the complicated network structure. In this paper, the topological structures of urban bus network in Jinan are constructed by space L and space P. A method to calculate transfer times between stations has been proposed by reachable matrix under space P. The result shows that it is efficient to calculate the transfer time between nodes in large networks. In order to test the transfer reliability, a node failure process has been built according to degree, clustering coefficient and betweenness centrality under space L and space P. The results show that the deliberate attack by betweenness centrality under space P is more effective compared with other five attack modes. This research could provide a power tool to find hub stations in bus networks and give a help for traffic manager to guarantee the normal operation of urban bus systems.

Efficient Computation of Anharmonic Force Constants via q-space, with Application to Graphene

NASA Astrophysics Data System (ADS)

Kornbluth, Mordechai; Marianetti, Chris

We present a new approach for extracting anharmonic force constants from a sparse sampling of the anharmonic dynamical tensor. We calculate the derivative of the energy with respect to q-space displacements (phonons) and strain, which guarantees the absence of supercell image errors. Central finite differences provide a well-converged quadratic error tail for each derivative, separating the contribution of each anharmonic order. These derivatives populate the anharmonic dynamical tensor in a sparse mesh that bounds the Brillouin Zone, which ensures comprehensive sampling of q-space while exploiting small-cell calculations for efficient, high-throughput computation. This produces a well-converged and precisely-defined dataset, suitable for big-data approaches. We transform this sparsely-sampled anharmonic dynamical tensor to real-space anharmonic force constants that obey full space-group symmetries by construction. Machine-learning techniques identify the range of real-space interactions. We show the entire process executed for graphene, up to and including the fifth-order anharmonic force constants. This method successfully calculates strain-based phonon renormalization in graphene, even under large strains, which solves a major shortcoming of previous potentials.

Applications of Shell-Model Techniques to N = 50 Nuclei.

NASA Astrophysics Data System (ADS)

Ji, Xiangdong

Traditional shell-model techniques, which involve setting up and diagonalizing model Hamiltonians in a finite Hilbert space, have been used to treat the N = 50 isotones. A model space with active f_{5over 2}, p_{3over 2}, p_{1over 2} and g_{9over 2} proton orbits is used to simulate the low-lying excitations of these isotones. An effective Hamiltonian which consists of one-body and two-body interactions is obtained by varying a total of 69 parameters to fit over 140 experimental energy levels in nuclei ranging from ^{82 }Ge to ^{96}Pd. The structures of the model wavefunctions calculated with the empirical model Hamiltonian are analyzed and compared with experimental measurements. It is found that the overall level systematics of N = 50 nuclei are well described by the model treatment. In particular, for the nuclei heavier than ^{88}Sr, the present results are not essentially different from those obtained in the p_{1over 2}-g_ {9over 2} model space, and for those lighter than ^{88}Sr, the wavefunctions are dominated by f_{5 over 2}-p_{3over 2}-p _{1over2} configurations. The model predictions for very proton-deficient, very unstable nuclei are presented for further experimental verification. Spectroscopic factors for single-proton-transfer reactions and M1 and E2 transition rates and moments are calculated using these model wavefunctions. Effective strengths of electromagnetic operators are adjusted in order to achieve the best agreement between the model predictions and experimental data. The effective proton charge is determined to be 1.9 e. The spin g-factor is found to be quenched by 16 percent for the fp shell orbits and by 29 percent for the g_{9over 2 } orbit. A new shell-model code which is capable of performing shell-model calculations in a general LS -coupling basis has been constructed. The code can be implemented with shell-model truncation schemes for both the LS -coupling limit and the seniority limit. Examples from the Ni isotopes are used to illustrate applications of the code.

Budgeting Academic Space

ERIC Educational Resources Information Center

Harris, Watson

2011-01-01

There are many articles about space management, including those that discuss space calculations, metrics, and categories. Fewer articles discuss the space budgeting processes used by administrators to allocate space. The author attempts to fill this void by discussing her administrative experiences with Middle Tennessee State University's (MTSU)…

Transition and Electron Impact Excitation Collision Rates for O III

NASA Astrophysics Data System (ADS)

Tayal, S. S.; Zatsarinny, O.

2017-12-01

Transition probabilities, electron excitation collision strengths, and rate coefficients for a large number of O III lines over a broad wavelength range, from the infrared to ultraviolet, have been reported. The collision strengths have been calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method in combination with B-spline expansions is employed for an accurate representation of the target wave functions. The close-coupling expansion contains 202 O2+ fine-structure levels of the 2{s}22{p}2,2s2{p}3, 2{p}4,2{s}22p3s,3p,3d, 4s,4p,4d,4f,5s, and 2s2{p}33s,3p,3d configurations. The effective collision strengths are obtained by averaging electron excitation collision strengths over a Maxwellian distribution of velocities at electron temperatures ranging from 100 to 100,000 K. The calculated effective collision strengths have been reported for the 20,302 transitions between all 202 fine-structure levels. There is an overall good agreement with the recent R-matrix calculations by Storey et al. for the transitions between all levels of the ground 2{s}22{p}2 configuration, but significant discrepancies have been found with Palay et al. for transitions to the 2{s}22{p}2 1 S 0 level. Line intensity ratios between the optical lines arising from the 2{s}22{p}2{}3{P}{0,1,2} - 1 D 2 transitions have been compared with other calculations and observations from the photoionized gaseous nebulae, and good agreement is found. The present calculations provide the most complete and accurate data sets, which should allow a more detailed treatment of the available measured spectra from different ground and space observatories.

The Researches on Reasonable Well Spacing of Gas Wells in Deep and low Permeability Gas Reservoirs

NASA Astrophysics Data System (ADS)

Bei, Yu Bei; Hui, Li; Lin, Li Dong

2018-06-01

This Gs64 gas reservoir is a condensate gas reservoir which is relatively integrated with low porosity and low permeability found in Dagang Oilfield in recent years. The condensate content is as high as 610g/m3. At present, there are few reports about the well spacing of similar gas reservoirs at home and abroad. Therefore, determining the reasonable well spacing of the gas reservoir is important for ensuring the optimal development effect and economic benefit of the gas field development. This paper discusses the reasonable well spacing of the deep and low permeability gas reservoir from the aspects of percolation mechanics, gas reservoir engineering and numerical simulation. considering there exist the start-up pressure gradient in percolation process of low permeability gas reservoir, this paper combined with productivity equation under starting pressure gradient, established the formula of gas well spacing with the formation pressure and start-up pressure gradient. The calculation formula of starting pressure gradient and well spacing of gas wells. Adopting various methods to calculate values of gas reservoir spacing are close to well testing' radius, so the calculation method is reliable, which is very important for the determination of reasonable well spacing in low permeability gas reservoirs.

Reduced Dirac equation and Lamb shift as off-mass-shell effect in quantum electrodynamics

NASA Astrophysics Data System (ADS)

Ni, Guang-Jiong; Xu, Jian-Jun; Lou, Sen-Yue

2011-02-01

Based on the accurate experimental data of energy-level differences in hydrogen-like atoms, especially the 1S—2S transitions of hydrogen and deuterium, the necessity of introducing a reduced Dirac equation with reduced mass as the substitution of original electron mass is stressed. Based on new cognition about the essence of special relativity, we provide a reasonable argument for the reduced Dirac equation to have two symmetries, the invariance under the (newly defined) space-time inversion and that under the pure space inversion, in a noninertial frame. By using the reduced Dirac equation and within the framework of quantum electrodynamics in covariant form, the Lamb shift can be evaluated (at one-loop level) as the radiative correction on a bound electron staying in an off-mass-shell state—-a new approach eliminating the infrared divergence. Hence the whole calculation, though with limited accuracy, is simplified, getting rid of all divergences and free of ambiguity.

Technology requirements for future Earth-to-geosynchronous orbit transportation systems. Volume 2: Technical results

NASA Technical Reports Server (NTRS)

Caluori, V. A.

1980-01-01

Technologies either critical to performance of offering cost advantages compared to the investment required to bring them to usable confidence levels are identified. A total transportation system is used as an evaluation yardstick. Vehicles included in the system are a single stage to orbit launch vehicle used in a priority cargo role, a matching orbit transfer vehicle, a heavy lift launch vehicle with a low Earth orbit delivery capability of 226, 575 kg, and a matching solar electric cargo orbit transfer vehicle. The system and its reference technology level are consistent with an initial operational capability in 1990. The 15 year mission scenario is based on early space industrialization leading to the deployment of large systems such as power satellites. Life cycle cost benefits in discounted and undiscounted dollars for each vehicle, technology advancement, and the integrated transportation system are calculated. A preliminary functional analysis was made of the operational support requirements for ground based and space based chemical propulsion orbit transfer vehicles.

Downwind hazard calculations for space shuttle launches at Kennedy Space Center and Vandenberg Air Force Base

NASA Technical Reports Server (NTRS)

Susko, M.; Hill, C. K.; Kaufman, J. W.

1974-01-01

The quantitative estimates are presented of pollutant concentrations associated with the emission of the major combustion products (HCl, CO, and Al2O3) to the lower atmosphere during normal launches of the space shuttle. The NASA/MSFC Multilayer Diffusion Model was used to obtain these calculations. Results are presented for nine sets of typical meteorological conditions at Kennedy Space Center, including fall, spring, and a sea-breeze condition, and six sets at Vandenberg AFB. In none of the selected typical meteorological regimes studied was a 10-min limit of 4 ppm exceeded.

The Relationship Between CO2 Levels and CO2 Related Symptoms Reported on the ISS

NASA Technical Reports Server (NTRS)

VanBaalen, M.; Law, J.; Foy, M.; Wear, M. L.; Mason, S.; Mendez, C.; Meyers, V.

2014-01-01

Medical Operations, Toxicology, and the Lifetime Surveillance of Astronaut Health collaborated to assess the association of CO2 levels on board the International Space Station and USOS crew reported symptoms inflight, i.e. headache and vision changes. Private Medical Conference (PMC) documents and the weekly Space Medicine Operations Team (SMOT) Notes were used to provide a robust data set of inflight medical events. All events and non-events were documented independent of CO2 levels and other potential contributors. Average (arithmetic mean) and single point maximum ppCO2 was calculated for the 24 hours and 7 days prior to the PMC or SMOT date and time provided by LSAH. Observations falling within the first 7 days of flight (147) were removed from the datasets analyzed to avoid confounding with Space Adaptation Syndrome. The final analysis was based on 1716 observations. For headache, 46 headaches were observed. CO2 level, age at launch, time inflight, and data source were all significantly associated with headache. In particular, for each 1 mmHg increase in CO2, the odds of a crewmember reporting a headache doubled. For vision changes, 29 reports of vision changes were observed. These observations were not found to be statistically associated with CO2 levels as analyzed. While the incidence of headache has was not high (3%), headaches may be an indicator of underlying increases in intracranial pressure, which may result likely from the synergy between CO2-induced cerebral vasodilatation and decreased venous drainage in microgravity. Vision changes were inconsistently reported and as a result did not align appropriately with the CO2 levels. Further analysis is needed. Our results support ongoing efforts to lower the CO2 exposure limits in spacecraft.

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

Zaporozhets, Irina A.; Ivanov, Vladimir V.; Lyakh, Dmitry I.

The earlier proposed multi-reference state-specific coupled-cluster theory with the complete active space reference suffered from a problem of energy discontinuities when the formal reference state was changing in the calculation of the potential energy curve (PEC). A simple remedy to the discontinuity problem is found and is presented in this work. It involves using natural complete active space self-consistent field active orbitals in the complete active space coupled-cluster calculations. As a result, the approach gives smooth PECs for different types of dissociation problems, as illustrated in the calculations of the dissociation of the single bond in the hydrogen fluorine moleculemore » and of the symmetric double-bond dissociation in the water molecule.« less

Experimental Investigations, Modeling, and Analyses of High-Temperature Devices for Space Applications. Part 1

DTIC Science & Technology

1999-01-01

Cylinder and Another Interior Shell of Different Length (Reid and Tennant 1973) 429 C. 1.19. View Factors between Two Infinitely-Long Parallel and Opposed...by Another Parallel Cylinder of Different Radius 433 X C. 1.21. View Factor between Two Parallel and Opposed Cylinders of Unequal Radii and Equal...Length (Juul 1982) 435 C. 1.22. View Factor between Two Parallel Cylindrical Sections at Different Levels and of Different Length 439 C.2 CALCULATION OF

Estimating Household Travel Energy Consumption in Conjunction with a Travel Demand Forecasting Model

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

Garikapati, Venu M.; You, Daehyun; Zhang, Wenwen

This paper presents a methodology for the calculation of the consumption of household travel energy at the level of the traffic analysis zone (TAZ) in conjunction with information that is readily available from a standard four-step travel demand model system. This methodology embeds two algorithms. The first provides a means of allocating non-home-based trips to residential zones that are the source of such trips, whereas the second provides a mechanism for incorporating the effects of household vehicle fleet composition on fuel consumption. The methodology is applied to the greater Atlanta, Georgia, metropolitan region in the United States and is foundmore » to offer a robust mechanism for calculating the footprint of household travel energy at the level of the individual TAZ; this mechanism makes possible the study of variations in the energy footprint across space. The travel energy footprint is strongly correlated with the density of the built environment, although socioeconomic differences across TAZs also likely contribute to differences in travel energy footprints. The TAZ-level calculator of the footprint of household travel energy can be used to analyze alternative futures and relate differences in the energy footprint to differences in a number of contributing factors and thus enables the design of urban form, formulation of policy interventions, and implementation of awareness campaigns that may produce more-sustainable patterns of energy consumption.« less

Anab InitioStudy of the NH2+Absorption Spectrum

NASA Astrophysics Data System (ADS)

Osmann, Gerald; Bunker, P. R.; Jensen, Per; Kraemer, W. P.

1997-12-01

In a previous publication (1997. P. Jensen,J. Mol. Spectrosc.181,207-214), rotation-vibration energy levels for the electronic ground stateX˜3B1of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with anab initiopotential energy surface. In the present paper we calculate a newab initiopotential energy surface for theX˜3B1state, and we calculateab initiothe potential energy surfaces of theã1A1andb˜1B1excited singlet electronic states (which become degenerate as a1Δ state at linearity). We use the multireference configuration interaction (MR-CI) level of theory with molecular orbital bases that are optimized separately for each state by complete-active-space SCF (CASSCF) calculations. For theX˜state we use the MORBID Hamiltonian and computer program to obtain the rotation-vibration energies. For theãandb˜excited singlet electronic states we calculate the rovibronic energy levels using the RENNER Hamiltonian and computer program. We also calculateab initiothe dipole moment surfaces for theX˜,ã, andb˜electronic states, and the out-of-plane transition moment surface for theb˜←ãelectronic transition. We use this information to simulate absorption spectra withinX˜3B1andã1A1state and of theb˜1B1← ã1A1transition in order to aid in the search for them.

Comparison of ground-based and space flight energy expenditure and water turnover in middle-aged healthy male US astronauts

NASA Technical Reports Server (NTRS)

Lane, H. W.; Gretebeck, R. J.; Schoeller, D. A.; Davis-Street, J.; Socki, R. A.; Gibson, E. K.

1997-01-01

Energy requirements during space flight are poorly defined because they depend on metabolic-balance studies, food disappearance, and dietary records. Water turnover has been estimated by balance methods only. The purpose of this study was to determine energy requirements and water turnover for short-term space flights (8-14 d). Subjects were 13 male astronauts aged 36-51 y with normal body mass indexes (BMIs). Total energy expenditure (TEE) was determined during both a ground-based period and space flight and compared with the World Health Organization (WHO) calculations of energy requirements and dietary intake. TEE was not different for the ground-based and the space-flight periods (12.40 +/- 2.83 and 11.70 +/- 1.89 MJ/d, respectively), and the WHO calculation using the moderate activity correction was a good predictor of TEE during space flight. During the ground-based period, energy intake and TEE did not differ, but during space flight energy intake was significantly lower than TEE; body weight was also less at landing than before flight. Water turnover was lower during space flight than during the ground-based period (2.7 +/- 0.6 compared with 3.8 +/- 0.5 L/d), probably because of lower fluid intakes and perspiration loss during flight. This study confirmed that the WHO calculation can be used for male crew members' energy requirements during short space flights.

Potential energy surface and rate coefficients of protonated cyanogen (HNCCN+) induced by collision with helium (He) at low temperature

NASA Astrophysics Data System (ADS)

Bop, Cheikh T.; Faye, N. AB; Hammami, K.

2018-05-01

Nitriles have been identified in space. Accurately modeling their abundance requires calculations of collisional rate coefficients. These data are obtained by first computing potential energy surfaces (PES) and cross-sections using high accurate quantum methods. In this paper, we report the first interaction potential of the HNCCN+-He collisional system along with downward rate coefficients among the 11 lowest rotational levels of HNCCN+. The PES was calculated using the explicitly correlated coupled cluster approach with simple, second and non-iterative triple excitation (CCSD(T)-F12) in conjunction with the augmented-correlation consistent-polarized valence triple zeta (aug-cc-pVTZ) Gaussian basis set. It presents two local minima of ˜283 and ˜136 cm-1, the deeper one is located at R = 9 a0 towards the H end (HeṡṡṡHNCCN+). Using the so-computed PES, we calculated rotational cross-sections of HNCCN+ induced by collision with He for energies ranging up to 500 cm-1 with the exact quantum mechanical close coupling (CC) method. Downward rate coefficients were then worked out by thermally averaging the cross-sections at low temperature (T ≤ 100 K). The discussion on propensity rules showed that the odd Δj transitions were favored. The results obtained in this work may be crucially needed to accurately model the abundance of cyanogen and its protonated form in space.

The Effects of Solar Maximum on the Earth's Satellite Population and Space Situational Awareness

NASA Technical Reports Server (NTRS)

Johnson, Nicholas L.

2012-01-01

The rapidly approaching maximum of Solar Cycle 24 will have wide-ranging effects not only on the number and distribution of resident space objects, but also on vital aspects of space situational awareness, including conjunction assessment processes. The best known consequence of high solar activity is an increase in the density of the thermosphere, which, in turn, increases drag on the vast majority of objects in low Earth orbit. The most prominent evidence of this is seen in a dramatic increase in space object reentries. Due to the massive amounts of new debris created by the fragmentations of Fengyun-1C, Cosmos 2251 and Iridium 33 during the recent period of Solar Minimum, this effect might reach epic levels. However, space surveillance systems are also affected, both directly and indirectly, historically leading to an increase in the number of lost satellites and in the routine accuracy of the calculation of their orbits. Thus, at a time when more objects are drifting through regions containing exceptionally high-value assets, such as the International Space Station and remote sensing satellites, their position uncertainties increase. In other words, as the possibility of damaging and catastrophic collisions increases, our ability to protect space systems is degraded. Potential countermeasures include adjustments to space surveillance techniques and the resetting of collision avoidance maneuver thresholds.

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex

NASA Astrophysics Data System (ADS)

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C.

2017-08-01

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O2-O2, relevant for the theoretical description of collision-induced absorption in the forbidden X3Σg- → a1Δg and X3Σg- → b1Σg+ bands at 7883 cm-1 and 13 122 cm-1, respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O2-O2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex.

PubMed

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

2017-08-28

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O 2 -O 2 , relevant for the theoretical description of collision-induced absorption in the forbidden X 3 Σ g -  → a 1 Δ g and X 3 Σ g -  → b 1 Σ g + bands at 7883 cm -1 and 13 122 cm -1 , respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O 2 -O 2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

A SPACE TRAJECTORY RADIATION EXPOSURE PROCEDURE FOR CISLUNAR MISSIONS

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

Cranford, W.; Falkenbury, R.F.; Miller, R.A.

1962-07-31

The Space Trajectory Radiation Exposure Procedure (STREP) is designed for use in computing the timeintegrated spectra for any specified trajectory in cislunar space for any combination of the several components of space radiations. These components include Van Allen protons and electrons; solar-flare protons, electrons, heavy particles, and gamma radiation; cosmic protons and heavy particles; albedo neutrons, and aurora borealis gamma radiation. The program can also be used to calculate the accumulated dose behind a thin vehicle skin at any time after the start of the mission. The technique of interpolation for intermediate points along the prescribed space trajectory is describedmore » in detail. The method of representation of the space radiation data as input for the calculation of the dose and time-integrated spectra is discussed. (auth)« less

Composite load spectra for select space propulsion structural components

NASA Technical Reports Server (NTRS)

Newell, J. F.; Ho, H. W.; Kurth, R. E.

1991-01-01

The work performed to develop composite load spectra (CLS) for the Space Shuttle Main Engine (SSME) using probabilistic methods. The three methods were implemented to be the engine system influence model. RASCAL was chosen to be the principal method as most component load models were implemented with the method. Validation of RASCAL was performed. High accuracy comparable to the Monte Carlo method can be obtained if a large enough bin size is used. Generic probabilistic models were developed and implemented for load calculations using the probabilistic methods discussed above. Each engine mission, either a real fighter or a test, has three mission phases: the engine start transient phase, the steady state phase, and the engine cut off transient phase. Power level and engine operating inlet conditions change during a mission. The load calculation module provides the steady-state and quasi-steady state calculation procedures with duty-cycle-data option. The quasi-steady state procedure is for engine transient phase calculations. In addition, a few generic probabilistic load models were also developed for specific conditions. These include the fixed transient spike model, the poison arrival transient spike model, and the rare event model. These generic probabilistic load models provide sufficient latitude for simulating loads with specific conditions. For SSME components, turbine blades, transfer ducts, LOX post, and the high pressure oxidizer turbopump (HPOTP) discharge duct were selected for application of the CLS program. They include static pressure loads and dynamic pressure loads for all four components, centrifugal force for the turbine blade, temperatures of thermal loads for all four components, and structural vibration loads for the ducts and LOX posts.

Ukrainian network of Optical Stations for man-made space objects observation

NASA Astrophysics Data System (ADS)

Sybiryakova, Yevgeniya

2016-07-01

The Ukrainian Network of Optical Stations (UNOS) for man-made objects research was founded in 2012 as an association of professional astronomers. The main goals of network are: positional and photometric observations of man-made space objects, calculation of orbital elements, research of shape and period of rotation. The network consists of 8 stations: Kiev, Nikolaev, Odesa, Uzhgorod, Lviv, Yevpatoriya, Alchevsk. UNOS has 12 telescopes for observation of man-made space objects. The new original methods of positional observation were developed for optical observation of geosynchronous and low earth orbit satellites. The observational campaigns of LEO satellites held in the network every year. The numerical model of space object motion, developed in UNOS, is using for orbit calculation. The results of orbital elements calculation are represented on the UNOS web-site http://umos.mao.kiev.ua/eng/. The photometric observation of selected objects is also carried out in network.

Modeling the long-term evolution of space debris

DOEpatents

Nikolaev, Sergei; De Vries, Willem H.; Henderson, John R.; Horsley, Matthew A.; Jiang, Ming; Levatin, Joanne L.; Olivier, Scot S.; Pertica, Alexander J.; Phillion, Donald W.; Springer, Harry K.

2017-03-07

A space object modeling system that models the evolution of space debris is provided. The modeling system simulates interaction of space objects at simulation times throughout a simulation period. The modeling system includes a propagator that calculates the position of each object at each simulation time based on orbital parameters. The modeling system also includes a collision detector that, for each pair of objects at each simulation time, performs a collision analysis. When the distance between objects satisfies a conjunction criterion, the modeling system calculates a local minimum distance between the pair of objects based on a curve fitting to identify a time of closest approach at the simulation times and calculating the position of the objects at the identified time. When the local minimum distance satisfies a collision criterion, the modeling system models the debris created by the collision of the pair of objects.

Primary Dendrite Arm Spacings in Al-7Si Alloy Directionally Solidified on the International Space Station

NASA Technical Reports Server (NTRS)

Angart, Samuel; Lauer, Mark; Poirier, David; Tewari, Surendra; Rajamure, Ravi; Grugel, Richard

2015-01-01

Samples from directionally solidified Al- 7 wt. % Si have been analyzed for primary dendrite arm spacing (lambda) and radial macrosegregation. The alloy was directionally solidified (DS) aboard the ISS to determine the effect of mitigating convection on lambda and macrosegregation. Samples from terrestrial DS-experiments thermal histories are discussed for comparison. In some experiments, lambda was measured in microstructures that developed during the transition from one speed to another. To represent DS in the presence of no convection, the Hunt-Lu model was used to represent diffusion controlled growth under steady-state conditions. By sectioning cross-sections throughout the entire length of a solidified sample, lambda was measured and calculated using the model. During steady-state, there was reasonable agreement between the measured and calculated lambda's in the space-grown samples. In terrestrial samples, the differences between measured and calculated lambda's indicated that the dendritic growth was influenced by convection.

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE PAGES

Dytrych, T.; Maris, P.; Launey, K. D.; ...

2016-06-22

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU3-selected subspaces. We demonstrate LSU3shell’s strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states withmore » a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

[CALCULATION OF RADIATION LOADS ON THE ANTHROPOMORPHIC PHANTOM ONBOARD THE SPACE STATION IN THE CASE OF ADDITIONAL SHIELDING].

PubMed

Kartashov, D A; Shurshakov, V A

2015-01-01

The paper presents the results of calculating doses from space ionizing radiation for a modeled orbital station cabin outfitted with an additional shield aimed to reduce radiation loads on cosmonaut. The shield is a layer with the mass thickness of -6 g/cm2 (mean density = 0.62 g/cm3) that covers the outer cabin wall and consists of wet tissues and towels used by cosmonauts for hygienic purposes. A tissue-equivalent anthropomorphic phantom imitates human body. Doses were calculated for the standard orbit of the International space station (ISS) with consideration of the longitudinal and transverse phantom orientation relative to the wall with or without the additional shield. Calculation of dose distribution in the human body improves prediction of radiation loads. The additional shield reduces radiation exposure of human critical organs by -20% depending on their depth and body spatial orientation in the ISS compartment.

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

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

Dytrych, T.; Maris, Pieter; Launey, K. D.

2016-06-09

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations ofmore » states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Flow field description of the Space Shuttle Vernier reaction control system exhaust plumes

NASA Technical Reports Server (NTRS)

Cerimele, Mary P.; Alred, John W.

1987-01-01

The flow field for the Vernier Reaction Control System (VRCS) jets of the Space Shuttle Orbiter has been calculated from the nozzle throat to the far-field region. The calculations involved the use of recently improved rocket engine nozzle/plume codes. The flow field is discussed, and a brief overview of the calculation techniques is presented. In addition, a proposed on-orbit plume measurement experiment, designed to improve future estimations of the Vernier flow field, is addressed.

An analysis of interplanetary space radiation exposure for various solar cycles

NASA Technical Reports Server (NTRS)

Badhwar, G. D.; Cucinotta, F. A.; O'Neill, P. M.; Wilson, J. W. (Principal Investigator)

1994-01-01

The radiation dose received by crew members in interplanetary space is influenced by the stage of the solar cycle. Using the recently developed models of the galactic cosmic radiation (GCR) environment and the energy-dependent radiation transport code, we have calculated the dose at 0 and 5 cm water depth; using a computerized anatomical man (CAM) model, we have calculated the skin, eye and blood-forming organ (BFO) doses as a function of aluminum shielding for various solar minima and maxima between 1954 and 1989. These results show that the equivalent dose is within about 15% of the mean for the various solar minima (maxima). The maximum variation between solar minimum and maximum equivalent dose is about a factor of three. We have extended these calculations for the 1976-1977 solar minimum to five practical shielding geometries: Apollo Command Module, the least and most heavily shielded locations in the U.S. space shuttle mid-deck, center of the proposed Space Station Freedom cluster and sleeping compartment of the Skylab. These calculations, using the quality factor of ICRP 60, show that the average CAM BFO equivalent dose is 0.46 Sv/year. Based on an approach that takes fragmentation into account, we estimate a calculation uncertainty of 15% if the uncertainty in the quality factor is neglected.

The fictitious force method for efficient calculation of vibration from a tunnel embedded in a multi-layered half-space

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; François, S.; Schevenels, M.; Hunt, H. E. M.; Talbot, J. P.; Degrande, G.

2014-12-01

This paper presents an extension of the Pipe-in-Pipe (PiP) model for calculating vibrations from underground railways that allows for the incorporation of a multi-layered half-space geometry. The model is based on the assumption that the tunnel displacement is not influenced by the existence of a free surface or ground layers. The displacement at the tunnel-soil interface is calculated using a model of a tunnel embedded in a full space with soil properties corresponding to the soil in contact with the tunnel. Next, a full space model is used to determine the equivalent loads that produce the same displacements at the tunnel-soil interface. The soil displacements are calculated by multiplying these equivalent loads by Green's functions for a layered half-space. The results and the computation time of the proposed model are compared with those of an alternative coupled finite element-boundary element model that accounts for a tunnel embedded in a multi-layered half-space. While the overall response of the multi-layered half-space is well predicted, spatial shifts in the interference patterns are observed that result from the superposition of direct waves and waves reflected on the free surface and layer interfaces. The proposed model is much faster and can be run on a personal computer with much less use of memory. Therefore, it is a promising design tool to predict vibration from underground tunnels and to assess the performance of vibration countermeasures in an early design stage.

46 CFR 69.61 - Excluded spaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 2 2013-10-01 2013-10-01 false Excluded spaces. 69.61 Section 69.61 Shipping COAST... OF VESSELS Convention Measurement System § 69.61 Excluded spaces. (a) Excluded space means an enclosed space which is excluded from volume (V) in calculating gross tonnage. Except as under paragraph (g...

46 CFR 69.61 - Excluded spaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 2 2012-10-01 2012-10-01 false Excluded spaces. 69.61 Section 69.61 Shipping COAST... OF VESSELS Convention Measurement System § 69.61 Excluded spaces. (a) Excluded space means an enclosed space which is excluded from volume (V) in calculating gross tonnage. Except as under paragraph (g...

46 CFR 69.61 - Excluded spaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 2 2011-10-01 2011-10-01 false Excluded spaces. 69.61 Section 69.61 Shipping COAST... OF VESSELS Convention Measurement System § 69.61 Excluded spaces. (a) Excluded space means an enclosed space which is excluded from volume (V) in calculating gross tonnage. Except as under paragraph (g...

46 CFR 69.61 - Excluded spaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 2 2014-10-01 2014-10-01 false Excluded spaces. 69.61 Section 69.61 Shipping COAST... OF VESSELS Convention Measurement System § 69.61 Excluded spaces. (a) Excluded space means an enclosed space which is excluded from volume (V) in calculating gross tonnage. Except as under paragraph (g...

46 CFR 69.61 - Excluded spaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 2 2010-10-01 2010-10-01 false Excluded spaces. 69.61 Section 69.61 Shipping COAST... OF VESSELS Convention Measurement System § 69.61 Excluded spaces. (a) Excluded space means an enclosed space which is excluded from volume (V) in calculating gross tonnage. Except as under paragraph (g...

GIAO-DFT calculation of 15 N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects.

PubMed

Semenov, Valentin A; Samultsev, Dmitry O; Krivdin, Leonid B

2018-02-09

15 N NMR chemical shifts in the representative series of Schiff bases together with their protonated forms have been calculated at the density functional theory level in comparison with available experiment. A number of functionals and basis sets have been tested in terms of a better agreement with experiment. Complimentary to gas phase results, 2 solvation models, namely, a classical Tomasi's polarizable continuum model (PCM) and that in combination with an explicit inclusion of one molecule of solvent into calculation space to form supermolecule 1:1 (SM + PCM), were examined. Best results are achieved with PCM and SM + PCM models resulting in mean absolute errors of calculated 15 N NMR chemical shifts in the whole series of neutral and protonated Schiff bases of accordingly 5.2 and 5.8 ppm as compared with 15.2 ppm in gas phase for the range of about 200 ppm. Noticeable protonation effects (exceeding 100 ppm) in protonated Schiff bases are rationalized in terms of a general natural bond orbital approach. Copyright © 2018 John Wiley & Sons, Ltd.

Experimental and theoretical determination of sea-state bias in radar altimetry

NASA Technical Reports Server (NTRS)

Stewart, Robert H.

1991-01-01

The major unknown error in radar altimetry is due to waves on the sea surface which cause the mean radar-reflecting surface to be displaced from mean sea level. This is the electromagnetic bias. The primary motivation for the project was to understand the causes of the bias so that the error it produces in radar altimetry could be calculated and removed from altimeter measurements made from space by the Topex/Poseidon altimetric satellite. The goals of the project were: (1) observe radar scatter at vertical incidence using a simple radar on a platform for a wide variety of environmental conditions at the same time wind and wave conditions were measured; (2) calculate electromagnetic bias from the radar observations; (3) investigate the limitations of the present theory describing radar scatter at vertical incidence; (4) compare measured electromagnetic bias with bias calculated from theory using measurements of wind and waves made at the time of the radar measurements; and (5) if possible, extend the theory so bias can be calculated for a wider range of environmental conditions.

TU-AB-BRC-07: Efficiency of An IAEA Phase-Space Source for a Low Energy X-Ray Tube Using Egs++

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

Watson, PGF; Renaud, MA; Seuntjens, J

Purpose: To extend the capability of the EGSnrc C++ class library (egs++) to write and read IAEA phase-space files as a particle source, and to assess the relative efficiency gain in dose calculation using an IAEA phase-space source for modelling a miniature low energy x-ray source. Methods: We created a new ausgab object to score particles exiting a user-defined geometry and write them to an IAEA phase-space file. A new particle source was created to read from IAEA phase-space data. With these tools, a phase-space file was generated for particles exiting a miniature 50 kVp x-ray tube (The INTRABEAM System,more » Carl Zeiss). The phase-space source was validated by comparing calculated PDDs with a full electron source simulation of the INTRABEAM. The dose calculation efficiency gain of the phase-space source was determined relative to the full simulation. The efficiency gain as a function of i) depth in water, and ii) job parallelization was investigated. Results: The phase-space and electron source PDDs were found to agree to 0.5% RMS, comparable to statistical uncertainties. The use of a phase-space source for the INTRABEAM led to a relative efficiency gain of greater than 20 over the full electron source simulation, with an increase of up to a factor of 196. The efficiency gain was found to decrease with depth in water, due to the influence of scattering. Job parallelization (across 2 to 256 cores) was not found to have any detrimental effect on efficiency gain. Conclusion: A set of tools has been developed for writing and reading IAEA phase-space files, which can be used with any egs++ user code. For simulation of a low energy x-ray tube, the use of a phase-space source was found to increase the relative dose calculation efficiency by factor of up to 196. The authors acknowledge partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant No. 432290).« less

Self-adaptive enhanced sampling in the energy and trajectory spaces: accelerated thermodynamics and kinetic calculations.

PubMed

Gao, Yi Qin

2008-04-07

Here, we introduce a simple self-adaptive computational method to enhance the sampling in energy, configuration, and trajectory spaces. The method makes use of two strategies. It first uses a non-Boltzmann distribution method to enhance the sampling in the phase space, in particular, in the configuration space. The application of this method leads to a broad energy distribution in a large energy range and a quickly converged sampling of molecular configurations. In the second stage of simulations, the configuration space of the system is divided into a number of small regions according to preselected collective coordinates. An enhanced sampling of reactive transition paths is then performed in a self-adaptive fashion to accelerate kinetics calculations.

Clustering fossils in solid inflation

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

Akhshik, Mohammad, E-mail: m.akhshik@ipm.ir

In solid inflation the single field non-Gaussianity consistency condition is violated. As a result, the long tenor perturbation induces observable clustering fossils in the form of quadrupole anisotropy in large scale structure power spectrum. In this work we revisit the bispectrum analysis for the scalar-scalar-scalar and tensor-scalar-scalar bispectrum for the general parameter space of solid. We consider the parameter space of the model in which the level of non-Gaussianity generated is consistent with the Planck constraints. Specializing to this allowed range of model parameter we calculate the quadrupole anisotropy induced from the long tensor perturbations on the power spectrum ofmore » the scalar perturbations. We argue that the imprints of clustering fossil from primordial gravitational waves on large scale structures can be detected from the future galaxy surveys.« less

A computationally efficient software application for calculating vibration from underground railways

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; Hunt, H. E. M.

2009-08-01

The PiP model is a software application with a user-friendly interface for calculating vibration from underground railways. This paper reports about the software with a focus on its latest version and the plans for future developments. The software calculates the Power Spectral Density of vibration due to a moving train on floating-slab track with track irregularity described by typical values of spectra for tracks with good, average and bad conditions. The latest version accounts for a tunnel embedded in a half space by employing a toolbox developed at K.U. Leuven which calculates Green's functions for a multi-layered half-space.

Rashba-type spin splitting and the electronic structure of ultrathin Pb/MoTe2 heterostructure

NASA Astrophysics Data System (ADS)

Du, X.; Wang, Z. Y.; Huang, G. Q.

2016-11-01

The spin-polarized band structures of the Pb(111)/MoTe2 heterostructure are studied by the first-principles calculations. Due to strong spin-orbit coupling and space inversion asymmetry, large Rashba spin splitting of electronic bands appears in this hybrid system. The spin splitting is completely out-of-plane and opposite at \\bar{K} and {\\bar{K}}\\prime points. Rashba spin splitting also appears along the in-plane momentum direction around the \\bar{{{Γ }}} point due to the existence of surface potential gradient induced by charge transfer at interface. Furthermore, our calculations show that the spin-polarized bands closely approach the Fermi level in Pb/MoTe2 heterostructure, showing that this heterostructure may be a good candidate in valleytronics or spintronics.

Numerical Modeling of Self-Pressurization and Pressure Control by Thermodynamic Vent System in a Cryogenic Tank

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Valenzuela, Juan; LeClair, Andre; Moder, Jeff

2015-01-01

This paper presents a numerical model of a system-level test bed - the multipurpose hydrogen test bed (MHTB) using Generalized Fluid System Simulation Program (GFSSP). MHTB is representative in size and shape of a fully integrated space transportation vehicle liquid hydrogen (LH2) propellant tank and was tested at Marshall Space Flight Center (MSFC) to generate data for cryogenic storage. GFSSP is a finite volume based network flow analysis software developed at MSFC and used for thermo-fluid analysis of propulsion systems. GFSSP has been used to model the self-pressurization and ullage pressure control by Thermodynamic Vent System (TVS). A TVS typically includes a Joule-Thompson (J-T) expansion device, a two-phase heat exchanger, and a mixing pump and spray to extract thermal energy from the tank without significant loss of liquid propellant. Two GFSSP models (Self-Pressurization & TVS) were separately developed and tested and then integrated to simulate the entire system. Self-Pressurization model consists of multiple ullage nodes, propellant node and solid nodes; it computes the heat transfer through Multi-Layer Insulation blankets and calculates heat and mass transfer between ullage and liquid propellant and ullage and tank wall. TVS model calculates the flow through J-T valve, heat exchanger and spray and vent systems. Two models are integrated by exchanging data through User Subroutines of both models. The integrated models results have been compared with MHTB test data of 50% fill level. Satisfactory comparison was observed between test and numerical predictions.

Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model

NASA Astrophysics Data System (ADS)

Kidon, Lyran; Wilner, Eli Y.; Rabani, Eran

2015-12-01

The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima-Zwanzig-Mori time-convolution (TC) and the other on the Tokuyama-Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called "memory kernel" or "generator," going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operator in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green's function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.

Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study.

PubMed

Lobayan, Rosana M; Pérez Schmit, María C; Jubert, Alicia H; Vitale, Arturo

2012-06-01

Due to the free radical scavenger properties of Tryptamine (TRA), as well as of others indole derivatives, it is in our interest to explore deeply the stereoelectronic aspects that would be relevant in their stabilization and antioxidant activity. In this work the conformational space of TRA was scanned using molecular dynamics complemented with functional density calculations at B3LYP/6-31 + G** level. Twenty one conformers of lowest energy were obtained, their electronic distributions were analyzed at a higher calculation level, thus improving the basis set (B3LYP/6-311++G**). A topological study based on Bader's theory ( atoms in molecules) and natural bond orbital (NBO) framework was performed. The study was enriched by a deep analysis of maps of molecular electrostatic potential (MEP) through a coordinated NBO/AIM analysis. The conformational preferences were explained by hyperconjugative interactions, which were revealed by NBO data. Because radical scavenging by indolic compounds is strongly modulated by their functional residues our study was related to similar analysis done previously on Indole and 1H-indole-3-acetic acid (IAA). Therefore, the conformational space of TRA was studied from a new perspective focusing on a deep analysis of the geometric and electronic properties of TRA conformers. The changes of the electronic distribution introduced by the substituent and the conformational flexibility of the side chain were addressed. The results reported contribute to the understanding of the structure, stability and reactivity of TRA and others indole derivatives.

Quantum search algorithms on a regular lattice

NASA Astrophysics Data System (ADS)

Hein, Birgit; Tanner, Gregor

2010-07-01

Quantum algorithms for searching for one or more marked items on a d-dimensional lattice provide an extension of Grover’s search algorithm including a spatial component. We demonstrate that these lattice search algorithms can be viewed in terms of the level dynamics near an avoided crossing of a one-parameter family of quantum random walks. We give approximations for both the level splitting at the avoided crossing and the effectively two-dimensional subspace of the full Hilbert space spanning the level crossing. This makes it possible to give the leading order behavior for the search time and the localization probability in the limit of large lattice size including the leading order coefficients. For d=2 and d=3, these coefficients are calculated explicitly. Closed form expressions are given for higher dimensions.

Evolution of optical force on two-level atom by ultrashort time-domain dark hollow Gaussian pulse

NASA Astrophysics Data System (ADS)

Cao, Xiaochao; Wang, Zhaoying; Lin, Qiang

2017-09-01

Based on the analytical expression of the ultrashort time-domain dark hollow Gaussian (TDHG) pulse, the optical force on two-level atoms induced by a TDHG pulse is calculated in this paper. The phenomena of focusing or defocusing of the light force is numerical analyzed for different detuning, various duration time, and different order of the ultrashort pulse. The transverse optical force can change from a focusing force to a defocusing force depending on the spatial-temporal coupling effect as the TDHG pulses propagating in free space. Our results also show that the initial phase of the TDHG pulse can significantly changes the envelope of the optical force.

Ultra-Compact Transputer-Based Controller for High-Level, Multi-Axis Coordination

NASA Technical Reports Server (NTRS)

Zenowich, Brian; Crowell, Adam; Townsend, William T.

2013-01-01

The design of machines that rely on arrays of servomotors such as robotic arms, orbital platforms, and combinations of both, imposes a heavy computational burden to coordinate their actions to perform coherent tasks. For example, the robotic equivalent of a person tracing a straight line in space requires enormously complex kinematics calculations, and complexity increases with the number of servo nodes. A new high-level architecture for coordinated servo-machine control enables a practical, distributed transputer alternative to conventional central processor electronics. The solution is inherently scalable, dramatically reduces bulkiness and number of conductor runs throughout the machine, requires only a fraction of the power, and is designed for cooling in a vacuum.

A new method for calculating differential distributions directly in Mellin space

NASA Astrophysics Data System (ADS)

Mitov, Alexander

2006-12-01

We present a new method for the calculation of differential distributions directly in Mellin space without recourse to the usual momentum-fraction (or z-) space. The method is completely general and can be applied to any process. It is based on solving the integration-by-parts identities when one of the powers of the propagators is an abstract number. The method retains the full dependence on the Mellin variable and can be implemented in any program for solving the IBP identities based on algebraic elimination, like Laporta. General features of the method are: (1) faster reduction, (2) smaller number of master integrals compared to the usual z-space approach and (3) the master integrals satisfy difference instead of differential equations. This approach generalizes previous results related to fully inclusive observables like the recently calculated three-loop space-like anomalous dimensions and coefficient functions in inclusive DIS to more general processes requiring separate treatment of the various physical cuts. Many possible applications of this method exist, the most notable being the direct evaluation of the three-loop time-like splitting functions in QCD.

[Development of a glaucoma microstent with drainage into the suprachoroidal space: fluid mechanical model approach].

PubMed

Guthoff, R F; Schmidt, W; Buss, D; Schultze, C; Ruppin, U; Stachs, O; Sternberg, K; Klee, D; Chichkov, B; Schmitz, K-P

2009-09-01

The purpose of this study was to develop a microstent with valve function, which normalizes the intraocular pressure (IOP) and drains into the suprachoroidal space. In comparison to the subconjunctival space the suprachoroidal space is attributed with less fibroblast colonization and activity. Different glaucoma drainage devices were idealized as tubes and the flow rates were calculated according to Hagen-Poiseuille. The dimensions of the ideal glaucoma implant were modified with respect to an aqueous humor production of 2 microl/min and the different outflow pathways. Specific components of glaucoma drainage devices at the inlet and outlet were not included. The volume flow calculation of the tested glaucoma implants showed that the dimensions of all lumina were too large to prevent postoperative hypotension. A maximum inner tube diameter of 53 microm was calculated for drainage into the suprachoroidal space based on an intra-ocular pressure (IOP) of 20 mmHg. The glaucoma microstent has to guarantee an aqueous humor flow for physiological IOP. An increase of IOP has to be regulated to physiological pressure conditions by the microvalve.

A new balancing three level three dimensional space vector modulation strategy for three level neutral point clamped four leg inverter based shunt active power filter controlling by nonlinear back stepping controllers.

PubMed

Chebabhi, Ali; Fellah, Mohammed Karim; Kessal, Abdelhalim; Benkhoris, Mohamed F

2016-07-01

In this paper is proposed a new balancing three-level three dimensional space vector modulation (B3L-3DSVM) strategy which uses a redundant voltage vectors to realize precise control and high-performance for a three phase three-level four-leg neutral point clamped (NPC) inverter based Shunt Active Power Filter (SAPF) for eliminate the source currents harmonics, reduce the magnitude of neutral wire current (eliminate the zero-sequence current produced by single-phase nonlinear loads), and to compensate the reactive power in the three-phase four-wire electrical networks. This strategy is proposed in order to gate switching pulses generation, dc bus voltage capacitors balancing (conserve equal voltage of the two dc bus capacitors), and to switching frequency reduced and fixed of inverter switches in same times. A Nonlinear Back Stepping Controllers (NBSC) are used for regulated the dc bus voltage capacitors and the SAPF injected currents to robustness, stabilizing the system and to improve the response and to eliminate the overshoot and undershoot of traditional PI (Proportional-Integral). Conventional three-level three dimensional space vector modulation (C3L-3DSVM) and B3L-3DSVM are calculated and compared in terms of error between the two dc bus voltage capacitors, SAPF output voltages and THDv, THDi of source currents, magnitude of source neutral wire current, and the reactive power compensation under unbalanced single phase nonlinear loads. The success, robustness, and the effectiveness of the proposed control strategies are demonstrated through simulation using Sim Power Systems and S-Function of MATLAB/SIMULINK. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

A Monte Carlo simulation framework for electron beam dose calculations using Varian phase space files for TrueBeam Linacs

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

Rodrigues, Anna; Yin, Fang-Fang; Wu, Qiuwen, E-mail: Qiuwen.Wu@Duke.edu

2015-05-15

Purpose: To develop a framework for accurate electron Monte Carlo dose calculation. In this study, comprehensive validations of vendor provided electron beam phase space files for Varian TrueBeam Linacs against measurement data are presented. Methods: In this framework, the Monte Carlo generated phase space files were provided by the vendor and used as input to the downstream plan-specific simulations including jaws, electron applicators, and water phantom computed in the EGSnrc environment. The phase space files were generated based on open field commissioning data. A subset of electron energies of 6, 9, 12, 16, and 20 MeV and open and collimatedmore » field sizes 3 × 3, 4 × 4, 5 × 5, 6 × 6, 10 × 10, 15 × 15, 20 × 20, and 25 × 25 cm{sup 2} were evaluated. Measurements acquired with a CC13 cylindrical ionization chamber and electron diode detector and simulations from this framework were compared for a water phantom geometry. The evaluation metrics include percent depth dose, orthogonal and diagonal profiles at depths R{sub 100}, R{sub 50}, R{sub p}, and R{sub p+} for standard and extended source-to-surface distances (SSD), as well as cone and cut-out output factors. Results: Agreement for the percent depth dose and orthogonal profiles between measurement and Monte Carlo was generally within 2% or 1 mm. The largest discrepancies were observed within depths of 5 mm from phantom surface. Differences in field size, penumbra, and flatness for the orthogonal profiles at depths R{sub 100}, R{sub 50}, and R{sub p} were within 1 mm, 1 mm, and 2%, respectively. Orthogonal profiles at SSDs of 100 and 120 cm showed the same level of agreement. Cone and cut-out output factors agreed well with maximum differences within 2.5% for 6 MeV and 1% for all other energies. Cone output factors at extended SSDs of 105, 110, 115, and 120 cm exhibited similar levels of agreement. Conclusions: We have presented a Monte Carlo simulation framework for electron beam dose calculations for Varian TrueBeam Linacs. Electron beam energies of 6 to 20 MeV for open and collimated field sizes from 3 × 3 to 25 × 25 cm{sup 2} were studied and results were compared to the measurement data with excellent agreement. Application of this framework can thus be used as the platform for treatment planning of dynamic electron arc radiotherapy and other advanced dynamic techniques with electron beams.« less

A Monte Carlo simulation framework for electron beam dose calculations using Varian phase space files for TrueBeam Linacs.

PubMed

Rodrigues, Anna; Sawkey, Daren; Yin, Fang-Fang; Wu, Qiuwen

2015-05-01

To develop a framework for accurate electron Monte Carlo dose calculation. In this study, comprehensive validations of vendor provided electron beam phase space files for Varian TrueBeam Linacs against measurement data are presented. In this framework, the Monte Carlo generated phase space files were provided by the vendor and used as input to the downstream plan-specific simulations including jaws, electron applicators, and water phantom computed in the EGSnrc environment. The phase space files were generated based on open field commissioning data. A subset of electron energies of 6, 9, 12, 16, and 20 MeV and open and collimated field sizes 3 × 3, 4 × 4, 5 × 5, 6 × 6, 10 × 10, 15 × 15, 20 × 20, and 25 × 25 cm(2) were evaluated. Measurements acquired with a CC13 cylindrical ionization chamber and electron diode detector and simulations from this framework were compared for a water phantom geometry. The evaluation metrics include percent depth dose, orthogonal and diagonal profiles at depths R100, R50, Rp, and Rp+ for standard and extended source-to-surface distances (SSD), as well as cone and cut-out output factors. Agreement for the percent depth dose and orthogonal profiles between measurement and Monte Carlo was generally within 2% or 1 mm. The largest discrepancies were observed within depths of 5 mm from phantom surface. Differences in field size, penumbra, and flatness for the orthogonal profiles at depths R100, R50, and Rp were within 1 mm, 1 mm, and 2%, respectively. Orthogonal profiles at SSDs of 100 and 120 cm showed the same level of agreement. Cone and cut-out output factors agreed well with maximum differences within 2.5% for 6 MeV and 1% for all other energies. Cone output factors at extended SSDs of 105, 110, 115, and 120 cm exhibited similar levels of agreement. We have presented a Monte Carlo simulation framework for electron beam dose calculations for Varian TrueBeam Linacs. Electron beam energies of 6 to 20 MeV for open and collimated field sizes from 3 × 3 to 25 × 25 cm(2) were studied and results were compared to the measurement data with excellent agreement. Application of this framework can thus be used as the platform for treatment planning of dynamic electron arc radiotherapy and other advanced dynamic techniques with electron beams.

Ground and space observations of medium frequency auroral radio emissions

NASA Astrophysics Data System (ADS)

Broughton, Matthew C.

The auroral zone is a rich source of natural radio emissions that can be observed in space and at ground-level. By studying these waves, scientists can gain insight into the plasma processes that generate them and use the near-Earth space environment as a large-scale plasma physics laboratory. This thesis uses both ground-level and in situ observations to study two kinds of natural radio emissions. First, we report observations of a new kind of auroral radio emission. The waves have frequencies ranging from 1.3-2.2 MHz, bandwidths ranging from 90-272 kHz, and durations ranging from 16-355 s. Spectral analysis of the waveform data has revealed that the emission has a complex combination of at least three kinds of fine structures. For model auroral electron distributions, calculations indicate that Langmuir waves could be excited at frequencies consistent with observations. The remainder of the thesis discusses auroral medium frequency (MF) burst, an impulsive, broadband natural radio emission observed at ground-level within a few minutes of local substorm onset. LaBelle [2011] proposed that MF burst originates as Langmuir/Z-mode waves on the topside of the ionosphere that subsequently mode convert to L-mode waves and propagate to ground-level. Using continuous waveform measurements and combined observations with the Sondrestrom Incoherent Scatter Radar, we have performed two tests of this mechanism. The results of these tests are consistent with the mechanism described in LaBelle [2011]. A survey of 8,624 half-orbits of the DEMETER spacecraft has revealed 68 observations of bursty MF waves. We have compared the wave properties of these waves to those of MF burst and have found that although it is uncertain, the balance of the evidence suggests that the bursty MF waves observed with DEMETER are the same phenomenon as the ground-level MF burst. Finally, we have used numerical simulations to model both the fine structure of MF burst and to estimate the attenuation the waves would experience due to Landau damping on the topside ionosphere and mode conversion on the bottomside ionosphere. The amount of Landau damping is sensitive to the ratio of secondary to background electrons nse/ne0. Ignoring collisional damping in the lower ionosphere, these calculations suggest that for nse/n e0<0.4%, 0.01-45% of the initial Langmuir wave power would reach ground-level. The above experimental and numerical studies constrain the conditions under which MF burst could plausibly originate as Langmuir/Z-mode waves on the topside of the ionosphere.

Inherent structure versus geometric metric for state space discretization.

PubMed

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-05-30

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the microcluster level, the IS approach and root-mean-square deviation (RMSD)-based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the microclusters are similar. The discrepancy at the microcluster level leads to different macroclusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macrocluster level in terms of conformational features and kinetics. © 2016 Wiley Periodicals, Inc.

A color gamut description algorithm for liquid crystal displays in CIELAB space.

PubMed

Sun, Bangyong; Liu, Han; Li, Wenli; Zhou, Shisheng

2014-01-01

Because the accuracy of gamut boundary description is significant for gamut mapping process, a gamut boundary calculating method for LCD monitors is proposed in this paper. Within most of the previous gamut boundary calculation algorithms, the gamut boundary is calculated in CIELAB space directly, and part of inside-gamut points are mistaken for the boundary points. While, in the new proposed algorithm, the points on the surface of RGB cube are selected as the boundary points, and then converted and described in CIELAB color space. Thus, in our algorithm, the true gamut boundary points are found and a more accurate gamut boundary is described. In experiment, a Toshiba LCD monitor's 3D CIELAB gamut for evaluation is firstly described which has regular-shaped outer surface, and then two 2D gamut boundaries ( CIE-a*b* boundary and CIE-C*L* boundary) are calculated which are often used in gamut mapping process. When our algorithm is compared with several famous gamut calculating algorithms, the gamut volumes are very close, which indicates that our algorithm's accuracy is precise and acceptable.

A Color Gamut Description Algorithm for Liquid Crystal Displays in CIELAB Space

PubMed Central

Sun, Bangyong; Liu, Han; Li, Wenli; Zhou, Shisheng

2014-01-01

Because the accuracy of gamut boundary description is significant for gamut mapping process, a gamut boundary calculating method for LCD monitors is proposed in this paper. Within most of the previous gamut boundary calculation algorithms, the gamut boundary is calculated in CIELAB space directly, and part of inside-gamut points are mistaken for the boundary points. While, in the new proposed algorithm, the points on the surface of RGB cube are selected as the boundary points, and then converted and described in CIELAB color space. Thus, in our algorithm, the true gamut boundary points are found and a more accurate gamut boundary is described. In experiment, a Toshiba LCD monitor's 3D CIELAB gamut for evaluation is firstly described which has regular-shaped outer surface, and then two 2D gamut boundaries ( CIE-a*b* boundary and CIE-C*L* boundary) are calculated which are often used in gamut mapping process. When our algorithm is compared with several famous gamut calculating algorithms, the gamut volumes are very close, which indicates that our algorithm's accuracy is precise and acceptable. PMID:24892068

Complex energies and the polyelectronic Stark problem

NASA Astrophysics Data System (ADS)

Themelis, Spyros I.; Nicolaides, Cleanthes A.

2000-12-01

The problem of computing the energy shifts and widths of ground or excited N-electron atomic states perturbed by weak or strong static electric fields is dealt with by formulating a state-specific complex eigenvalue Schrödinger equation (CESE), where the complex energy contains the field-induced shift and width. The CESE is solved to all orders nonperturbatively, by using separately optimized N-electron function spaces, composed of real and complex one-electron functions, the latter being functions of a complex coordinate. The use of such spaces is a salient characteristic of the theory, leading to economy and manageability of calculation in terms of a two-step computational procedure. The first step involves only Hermitian matrices. The second adds complex functions and the overall computation becomes non-Hermitian. Aspects of the formalism and of computational strategy are compared with those of the complex absorption potential (CAP) method, which was recently applied for the calculation of field-induced complex energies in H and Li. Also compared are the numerical results of the two methods, and the questions of accuracy and convergence that were posed by Sahoo and Ho (Sahoo S and Ho Y K 2000 J. Phys. B: At. Mol. Opt. Phys. 33 2195) are explored further. We draw attention to the fact that, because in the region where the field strength is weak the tunnelling rate (imaginary part of the complex eigenvalue) diminishes exponentially, it is possible for even large-scale nonperturbative complex eigenvalue calculations either to fail completely or to produce seemingly stable results which, however, are wrong. It is in this context that the discrepancy in the width of Li 1s22s 2S between results obtained by the CAP method and those obtained by the CESE method is interpreted. We suggest that the very-weak-field regime must be computed by the golden rule, provided the continuum is represented accurately. In this respect, existing one-particle semiclassical formulae seem to be sufficient. In addition to the aforementioned comparisons and conclusions, we present a number of new results from the application of the state-specific CESE theory to the calculation of field-induced shifts and widths of the H n = 3 levels and of the prototypical Be 1s22s2 1S state, for a range of field strengths. Using the H n = 3 manifold as the example, it is shown how errors may occur for small values of the field, unless the function spaces are optimized carefully for each level.

Distribution of green infrastructure along walkable roads ...

EPA Pesticide Factsheets

Low-income and minority neighborhoods frequently lack healthful resources to which wealthier communities have access. Though important, the addition of facilities such as recreation centers can be costly and take time to implement. Urban green infrastructure, such as street trees and other green space, can be a low-cost alternative to promote frequency and duration of outdoor physical activity. Street trees and other green space may increase outdoor physical activity levels by providing shade, improving aesthetics, and promoting social engagement. Though street trees and green space provide many benefits and are publicly accessible at all times, these resources are not evenly distributed between neighborhoods. An objective analysis of street tree cover and green space in 6,407 block groups across 10 urban areas was conducted using fine-scale land cover data. Distribution of green infrastructure was then analyzed by minority status, income, car ownership, housing density, and employment density. The objective measure of street tree cover and green space is based on 1-meter resolution land cover data from the U.S. EPA-led EnviroAtlas. Tree cover was analyzed along each side of walkable road centerlines in the areas where sidewalks are estimated to be. Green space was calculated within 25 meters of road centerlines. Percent tree cover and green space per city block were then summarized to census block group (CBG). CBG demographics from the U.S. Census and built env

46 CFR 172.240 - Permeability of spaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Permeability of spaces. 172.240 Section 172.240 Shipping... Permeability of spaces. When doing the calculations required in § 172.225, (a) The permeability of a floodable space, other than a machinery or cargo space, must be assumed as listed in Table 172.240; (b...

46 CFR 172.240 - Permeability of spaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Permeability of spaces. 172.240 Section 172.240 Shipping... Permeability of spaces. When doing the calculations required in § 172.225, (a) The permeability of a floodable space, other than a machinery or cargo space, must be assumed as listed in Table 172.240; (b...

46 CFR 172.240 - Permeability of spaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Permeability of spaces. 172.240 Section 172.240 Shipping... Permeability of spaces. When doing the calculations required in § 172.225, (a) The permeability of a floodable space, other than a machinery or cargo space, must be assumed as listed in Table 172.240; (b...

46 CFR 172.240 - Permeability of spaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Permeability of spaces. 172.240 Section 172.240 Shipping... Permeability of spaces. When doing the calculations required in § 172.225, (a) The permeability of a floodable space, other than a machinery or cargo space, must be assumed as listed in Table 172.240; (b...

46 CFR 172.185 - Permeability of spaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Permeability of spaces. 172.185 Section 172.185 Shipping... Under Subchapter O of This Chapter § 172.185 Permeability of spaces. (a) When doing the calculations required in § 172.170, the permeability of a floodable space other than a machinery space must be as listed...

46 CFR 172.185 - Permeability of spaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Permeability of spaces. 172.185 Section 172.185 Shipping... Under Subchapter O of This Chapter § 172.185 Permeability of spaces. (a) When doing the calculations required in § 172.170, the permeability of a floodable space other than a machinery space must be as listed...

46 CFR 172.185 - Permeability of spaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Permeability of spaces. 172.185 Section 172.185 Shipping... Under Subchapter O of This Chapter § 172.185 Permeability of spaces. (a) When doing the calculations required in § 172.170, the permeability of a floodable space other than a machinery space must be as listed...

46 CFR 172.240 - Permeability of spaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Permeability of spaces. 172.240 Section 172.240 Shipping... Permeability of spaces. When doing the calculations required in § 172.225, (a) The permeability of a floodable space, other than a machinery or cargo space, must be assumed as listed in Table 172.240; (b...

46 CFR 172.185 - Permeability of spaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Permeability of spaces. 172.185 Section 172.185 Shipping... Under Subchapter O of This Chapter § 172.185 Permeability of spaces. (a) When doing the calculations required in § 172.170, the permeability of a floodable space other than a machinery space must be as listed...

46 CFR 172.185 - Permeability of spaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Permeability of spaces. 172.185 Section 172.185 Shipping... Under Subchapter O of This Chapter § 172.185 Permeability of spaces. (a) When doing the calculations required in § 172.170, the permeability of a floodable space other than a machinery space must be as listed...

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

Galactic cosmic ray spectral index: the case of Forbush decreases of March 2012

NASA Astrophysics Data System (ADS)

Livada, M.; Mavromichalaki, H.; Plainaki, C.

2018-01-01

During the burst of solar activity in March 2012, close to the maximum of solar cycle 24, a number of X-class and M-class flares and halo CMEs with velocity up to 2684 km/s were recorded. During a relatively short period (7-21 March 2012) two Forbush decreases were registered in the ground-level neutron monitor data. In this work, after a short description of the solar and geomagnetic background of these Forbush decreases, we deduce the cosmic ray density and anisotropy variations based on the daily cosmic ray data of the neutron monitor network (http://www.nmdb.eu; http://cosray.phys.uoa.gr). Applying to our data two different coupling functions methods, the spectral index of these Forbush decreases was calculated following the technique of Wawrzynczak and Alania (Adv. Space Res. 45:622-631, 2010). We pointed out that the estimated values of the spectral index γ of these events are almost similar for both cases following the fluctuation of the Forbush decrease. The study and the calculation of the cosmic ray spectrum during such cosmic ray events are very important for Space Weather applications.

Physiological constraints on deceleration during the aerocapture of manned vehicles

NASA Technical Reports Server (NTRS)

Lyne, J. E.

1992-01-01

The peak deceleration load allowed for aerobraking of manned vehicles is a critical parameter in planning future excursions to Mars. However, considerable variation exists in the limits used by various investigators. The goal of this study was to determine the most appropriate level for this limit. Methods: Since previous U.S. space flights have been limited to 84 days duration, Soviet flight results were examined. Published details of Soviet entry trajectories were not available. However, personal communication with Soviet cosmonauts suggested that peak entry loads of 5-6 G had been encountered upon return from 8 months in orbit. Soyuz entry capsule's characteristics were established and the capsule's entry trajectory was numerically calculated. The results confirm a peak load of 5 to 6 G. Results: Although the Soviet flights were of shorter duration than expected Mars missions, evidence exists that the deceleration experience is applicable. G tolerance has been shown to stabilize after 1 to 3 months in space if adequate countermeasures are used. The calculated Soyuz deceleration histories are graphically compared with those expected for Mars aerobraking. Conclusions: Previous spaceflight experience supports the use of a 5 G limit for the aerocapture of a manned vehicle at Mars.

Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations

NASA Astrophysics Data System (ADS)

Weichman, Marissa L.; Vlaisavljevich, Bess; DeVine, Jessalyn A.; Shuman, Nicholas S.; Ard, Shaun G.; Shiozaki, Toru; Neumark, Daniel M.; Viggiano, Albert A.

2017-12-01

The chemi-ionization reaction of atomic samarium, Sm + O → SmO+ + e-, has been investigated by the Air Force Research Laboratory as a means to modify local electron density in the ionosphere for reduction of scintillation of high-frequency radio waves. Neutral SmO is a likely unwanted byproduct. The spectroscopy of SmO is of great interest to aid in interpretation of optical emission spectra recorded following atmospheric releases of Sm as part of the Metal Oxide Space Cloud (MOSC) observations. Here, we report a joint experimental and theoretical study of SmO using slow photoelectron velocity-map imaging spectroscopy of cryogenically cooled SmO- anions (cryo-SEVI) and high-level spin-orbit complete active space calculations with corrections from second order perturbation theory (CASPT2). With cryo-SEVI, we measure the electron affinity of SmO to be 1.0581(11) eV and report electronic and vibrational structure of low-lying electronic states of SmO in good agreement with theory and prior experimental work. We also obtain spectra of higher-lying excited states of SmO for direct comparison to the MOSC results.

[Analysis of the importance of cosmonaut's location and orientation onboard the International space station to levels of visceral irradiation during traverse of the region of the South Atlantic Anomaly].

PubMed

Drobyshev, S G; Benghin, V V

2015-01-01

Parametric analysis of absorbed radiation dose to the cosmonaut working in the Service module (SM) of the International space station (ISS) was made with allowance for anisotropy of the radiation field of the South Atlantic Anomaly. Calculation data show that in weakly shielded SM compartments the radiation dose to poorly shielded viscera may depend essentially on cosmonaut's location and orientation relative to the ISS shell. Difference of the lens absorbed dose can be as high as 5 times depending on orientation of the cosmonaut and the ISS. The effect is less pronounced on the deep seated hematopoietic system; however, it may increase up to 2.5 times during the extravehicular activities. When the cosmonaut is outside on the ISS SM side presented eastward, the absorbed dose can be affected noticeably by remoteness from the SM. At a distance less than 1.5 meters away from the SM east side in the course of ascending circuits, the calculated lens dose is approximately half as compared with the situation when the cosmonaut is not shielded by the ISS material.

Vibrations and structureborne noise in space station

NASA Technical Reports Server (NTRS)

Vaicaitis, R.; Lyrintzis, C. S.; Bofilios, D. A.

1987-01-01

Analytical models were developed to predict vibrations and structureborne noise generation of cylindrical and rectangular acoustic enclosures. These models are then used to determine structural vibration levels and interior noise to random point input forces. The guidelines developed could provide preliminary information on acoustical and vibrational environments in space station habitability modules under orbital operations. The structural models include single wall monocoque shell, double wall shell, stiffened orthotropic shell, descretely stiffened flat panels, and a coupled system composed of a cantilever beam structure and a stiffened sidewall. Aluminum and fiber reinforced composite materials are considered for single and double wall shells. The end caps of the cylindrical enclosures are modeled either as single or double wall circular plates. Sound generation in the interior space is calculated by coupling the structural vibrations to the acoustic field in the enclosure. Modal methods and transfer matrix techniques are used to obtain structural vibrations. Parametric studies are performed to determine the sensitivity of interior noise environment to changes in input, geometric and structural conditions.

Imaging the wave functions of adsorbed molecules

PubMed Central

Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg; Soubatch, Serguei; Tautz, F. Stefan; Ramsey, Michael G.; Puschnig, Peter

2014-01-01

The basis for a quantum-mechanical description of matter is electron wave functions. For atoms and molecules, their spatial distributions and phases are known as orbitals. Although orbitals are very powerful concepts, experimentally only the electron densities and -energy levels are directly observable. Regardless whether orbitals are observed in real space with scanning probe experiments, or in reciprocal space by photoemission, the phase information of the orbital is lost. Here, we show that the experimental momentum maps of angle-resolved photoemission from molecular orbitals can be transformed to real-space orbitals via an iterative procedure which also retrieves the lost phase information. This is demonstrated with images obtained of a number of orbitals of the molecules pentacene (C22H14) and perylene-3,4,9,10-tetracarboxylic dianhydride (C24H8O6), adsorbed on silver, which are in excellent agreement with ab initio calculations. The procedure requires no a priori knowledge of the orbitals and is shown to be simple and robust. PMID:24344291

Validation of the CME Geomagnetic forecast alerts under COMESEP alert system

NASA Astrophysics Data System (ADS)

Dumbovic, Mateja; Srivastava, Nandita; Khodia, Yamini; Vršnak, Bojan; Devos, Andy; Rodriguez, Luciano

2017-04-01

An automated space weather alert system has been developed under the EU FP7 project COMESEP (COronal Mass Ejections and Solar Energetic Particles: http://comesep.aeronomy.be) to forecast solar energetic particles (SEP) and coronal mass ejection (CME) risk levels at Earth. COMESEP alert system uses automated detection tool CACTus to detect potentially threatening CMEs, drag-based model (DBM) to predict their arrival and CME geo-effectiveness tool (CGFT) to predict their geomagnetic impact. Whenever CACTus detects a halo or partial halo CME and issues an alert, DBM calculates its arrival time at Earth and CGFT calculates its geomagnetic risk level. Geomagnetic risk level is calculated based on an estimation of the CME arrival probability and its likely geo-effectiveness, as well as an estimate of the geomagnetic-storm duration. We present the evaluation of the CME risk level forecast with COMESEP alert system based on a study of geo-effective CMEs observed during 2014. The validation of the forecast tool is done by comparing the forecasts with observations. In addition, we test the success rate of the automatic forecasts (without human intervention) against the forecasts with human intervention using advanced versions of DBM and CGFT (self standing tools available at Hvar Observatory website: http://oh.geof.unizg.hr). The results implicate that the success rate of the forecast is higher with human intervention and using more advanced tools. This work has received funding from the European Commission FP7 Project COMESEP (263252). We acknowledge the support of Croatian Science Foundation under the project 6212 „Solar and Stellar Variability".

Standards for Community College Library Facilities.

ERIC Educational Resources Information Center

California State Postsecondary Education Commission, Sacramento.

This report contains proposed standards for community college library facilities developed by the California Postsecondary Education Commission. Formulae for calculating stack space, staff space, reader station space, and total space are included in the report. Three alternative models for revising the present library standards were considered:…

Theory of the fundamental vibration-rotation-translation spectrum of H2 in a C60 lattice

NASA Astrophysics Data System (ADS)

Herman, Roger M.; Lewis, John Courtenay

2006-04-01

Calculations are presented for the fundamental vibration-rotation spectrum of H2 in fcc C60 (fullerite) lattices. The principal features are identified as lattice-shifted “vibration-rotation-translation” state absorption transitions. The level spacings of the H2 modes are calculated numerically for the potential function resulting from the summation of the individual C-H2 potentials for all C atoms in the six nearest neighbor C60 molecules. The potential is approximately separable in Cartesian coordinates, giving a very good approximation to exactly calculated translational energies for the lower levels. The positions and relative strengths of the individual transitions are calculated from the eigenfunctions for this separable potential. The line shapes are assumed to be Lorentzian, and the widths are chosen so as to give good fits to the DRIFT spectrum of FitzGerald [Phys. Rev. B 65, 140302(R) (2002)]. A theory of the C-H2 induced dipole moment is developed with which to calculate intensities. In order to fit the observed DRIFTS transition frequencies it is found necessary to take the overlap part of the C-H2 potential to be about 13% longer in range than the C-H2 potential in graphene. Furthermore, differences in the theoretical spectra obtained with a near-optimal exp-6 potential and near-optimal Lennard-Jones 12-6 potential are clearly evident, with the exp-6 potential giving a better fit to observation than the Lennard-Jones potential. Similarly, Lorentzian line shapes assumed for the individual transitions yield better agreement with observation than Gaussian line shapes.

Debye mass in de Sitter space

NASA Astrophysics Data System (ADS)

Popov, Fedor K.

2018-06-01

We calculate the one-loop contributions to the polarization operator for scalar quantum electrodynamics in different external electromagnetic and gravitational fields. In the case of gravity, de Sitter space and its different patches were considered. It is shown that the Debye mass appears only in the case of alpha-vacuum in the Expanding Poincare Patch. It can be shown either by direct computations or by using analytical and causal properties of the de Sitter space. Also, the case of constant electric field is considered and the Debye mass is calculated.

Competing with lower level opponents decreases intra-team movement synchronization and time-motion demands during pre-season soccer matches.

PubMed

Folgado, Hugo; Duarte, Ricardo; Fernandes, Orlando; Sampaio, Jaime

2014-01-01

This study aimed to quantify the time-motion demands and intra-team movement synchronization during the pre-season matches of a professional soccer team according to the opposition level. Positional data from 20 players were captured during the first half of six pre-season matches of a Portuguese first league team. Time-motion demands were measured by the total distance covered and distance covered at different speed categories. Intra-team coordination was measured by calculating the relative phase of all pairs of outfield players. Afterwards, the percentage of time spent in the -30° to 30° bin (near-in-phase mode of coordination) was calculated for each dyad as a measure of space-time movement synchronization. Movement synchronization data were analyzed for the whole team, according to each dyad average speed and by groups of similar dyadic synchronization tendencies. Then, these data were compared according to the opponent team level (first league; second league; amateurs). Time-motion demands showed no differences in total distance covered per opposition levels, while matches opposing teams of superior level revealed more distance covered at very high intensity. Competing against superior level teams implied more time in synchronized behavior for the overall displacements and displacements at higher intensities. These findings suggest that playing against higher-level opponents (1st league teams) increased time-motion demands at high intensities in tandem with intra-team movement synchronization tendencies.

Journal of Chinese Society of Astronautics (Selected Articles),

DTIC Science & Technology

1983-03-10

Graphics Disclaimer...................... ..... .. . .. .. . . ... Calculation of Minimum Entry Heat Transfer Shape of a Space * Vehicle , by, Zhou Qi...the best quality copy available. ..- ii CALCULATION OF MINIMUM ENTRY HEAT TRANSFER SHAPE OF A SPACE VEHICLE Zhou Qi cheng ABSTRACT This paper dealt...entry heat transfer shape under specified fineness ratio and total vehicle weight conditions could be obtained using a variational method. Finally, the

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

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

Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: zhangdh@dicp.ac.cn; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Chen, Jun

2015-05-28

We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including themore » abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].« less

Association between neighbourhood green space and sedentary leisure time in a Danish population.

PubMed

Storgaard, Rikke Lynge; Hansen, Henning Sten; Aadahl, Mette; Glümer, Charlotte

2013-12-01

Sedentary behaviour is a risk factor for diabetes, cardiovascular disease etc., independently of level of physical activity. Availability of recreational green space is associated with physical activity, but is unknown in relation to sedentary behaviour. The aim of this study is to examine the association between availability of green space and sedentary leisure time in a Danish population. The study was based on a random sample of 49,806 adults aged 16 + who answered a questionnaire in 2010, including sedentary leisure time. Objective measures of density green were calculated for each respondent using Geographical Information System (GIS). A multilevel regression analysis, taking neighbourhood and individual factors into account, was performed. 65% of the respondents were sedentary in leisure time for more than 3h/day. We found that poor availability of forest and recreational facilities in the neighbourhood is associated with more sedentary leisure time; OR: 1.11 (95% CL: 1.04-1.19), after adjusting for individual, and neighbourhood, level characteristics. Among adult inhabitants, sedentary leisure time of more than 3h/day was more frequent in neighbourhoods with less green surroundings. Intervention efforts may benefit from emphasising the importance of having recreations options in residential areas to provide alternatives to sedentary activities.

Towards Autonomous Operation of Robonaut 2

NASA Technical Reports Server (NTRS)

Badger, Julia M.; Hart, Stephen W.; Yamokoski, J. D.

2011-01-01

The Robonaut 2 (R2) platform, as shown in Figure 1, was designed through a collaboration between NASA and General Motors to be a capable robotic assistant with the dexterity similar to a suited astronaut [1]. An R2 robot was sent to the International Space Station (ISS) in February 2011 and, in doing so, became the first humanoid robot in space. Its capabilities are presently being tested and expanded to increase its usefulness to the crew. Current work on R2 includes the addition of a mobility platform to allow the robot to complete tasks (such as cleaning, maintenance, or simple construction activities) both inside and outside of the ISS. To support these new activities, R2's software architecture is being developed to provide efficient ways of programming robust and autonomous behavior. In particular, a multi-tiered software architecture is proposed that combines principles of low-level feedback control with higher-level planners that accomplish behavioral goals at the task level given the run-time context, user constraints, the health of the system, and so on. The proposed architecture is shown in Figure 2. At the lowest-level, the resource level, there exists the various sensory and motor signals available to the system. The sensory signals for a robot such as R2 include multiple channels of force/torque data, joint or Cartesian positions calculated through the robot's proprioception, and signals derived from objects observable by its cameras.

Implementing Badhwar-O'Neill Galactic Cosmic Ray Model for the Analysis of Space Radiation Exposure

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; O'Neill, Patrick M.; Slaba, Tony C.

2014-01-01

For the analysis of radiation risks to astronauts and planning exploratory space missions, accurate energy spectrum of galactic cosmic radiation (GCR) is necessary. Characterization of the ionizing radiation environment is challenging because the interplanetary plasma and radiation fields are modulated by solar disturbances and the radiation doses received by astronauts in interplanetary space are likewise influenced. A model of the Badhwar-O'Neill 2011 (BO11) GCR environment, which is represented by GCR deceleration potential theta, has been derived by utilizing all of the GCR measurements from balloons, satellites, and the newer NASA Advanced Composition Explorer (ACE). In the BO11 model, the solar modulation level is derived from the mean international sunspot numbers with time-delay, which has been calibrated with actual flight instrument measurements to produce better GCR flux data fit during solar minima. GCR fluxes provided by the BO11 model were compared with various spacecraft measurements at 1 AU, and further comparisons were made for the tissue equivalent proportional counters measurements at low Earth orbits using the high-charge and energy transport (HZETRN) code and various GCR models. For the comparison of the absorbed dose and dose equivalent calculations with the measurements by Radiation Assessment Detector (RAD) at Gale crater on Mars, the intensities and energies of GCR entering the heliosphere were calculated by using the BO11 model, which accounts for time-dependent attenuation of the local interstellar spectrum of each element. The BO11 model, which has emphasized for the last 24 solar minima, showed in relatively good agreement with the RAD data for the first 200 sols, but it was resulted in to be less well during near the solar maximum of solar cycle 24 due to subtleties in the changing heliospheric conditions. By performing the error analysis of the BO11 model and the optimization in reducing overall uncertainty, the resultant BO13 model corrects the fit at solar maxima as well as being accurate at solar minima. The BO13 model is implemented to the NASA Space Cancer Risk model for the assessment of radiation risks. Overall cumulative probability distribution of solar modulation parameters represents the percentile rank of the average interplanetary GCR environment, and the probabilistic radiation risks can be assessed for various levels of GCR environment to support mission design and operational planning for future manned space exploration missions.

Acceleration of color computer-generated hologram from three-dimensional scenes with texture and depth information

NASA Astrophysics Data System (ADS)

Shimobaba, Tomoyoshi; Kakue, Takashi; Ito, Tomoyoshi

2014-06-01

We propose acceleration of color computer-generated holograms (CGHs) from three-dimensional (3D) scenes that are expressed as texture (RGB) and depth (D) images. These images are obtained by 3D graphics libraries and RGB-D cameras: for example, OpenGL and Kinect, respectively. We can regard them as two-dimensional (2D) cross-sectional images along the depth direction. The generation of CGHs from the 2D cross-sectional images requires multiple diffraction calculations. If we use convolution-based diffraction such as the angular spectrum method, the diffraction calculation takes a long time and requires large memory usage because the convolution diffraction calculation requires the expansion of the 2D cross-sectional images to avoid the wraparound noise. In this paper, we first describe the acceleration of the diffraction calculation using "Band-limited double-step Fresnel diffraction," which does not require the expansion. Next, we describe color CGH acceleration using color space conversion. In general, color CGHs are generated on RGB color space; however, we need to repeat the same calculation for each color component, so that the computational burden of the color CGH generation increases three-fold, compared with monochrome CGH generation. We can reduce the computational burden by using YCbCr color space because the 2D cross-sectional images on YCbCr color space can be down-sampled without the impairing of the image quality.

Structural, vibrational, DFT and optical studies of a new non-centrosymmetric hybrid material (C4H12N2)[CoBr4

NASA Astrophysics Data System (ADS)

Tllili, Hafsia; Walha, Sandra; Elleuch, Slim; Fares Ali, Basem; Naïli, Houcine

2018-01-01

The crystals of the new organic-inorganic material (C4H12N2)[CoBr4] were grown by slow evaporation technique in aqueous solution and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and thermal analysis. It crystallizes at room temperature in the non-centrosymmetric space group P212121. The structure is built from isolated [CoBr4]2- anions and piperazinediium (C4H12N2)2+ cations which are connected by a network of Nsbnd H⋯Br hydrogen bonds. Theoretical calculations were performed using density functional theory with the B3LYP/LanL2DZ level for studying the molecular structure and vibrational spectra of the title compound. TDDFT calculations at the same level of theory was undertaken to investigate the electronic properties. Good adhesion is observed between calculated and experimental results. The optical study reveals that the title compound undergoes three optical absorption bands at 641, 666 and 698 nm, respectively with an energy gap estimated to 2.23 eV. Based upon this value and the non-centrosymetric character of the structure, the title compound may show several interesting applications in the field of optoelectronics.

Energy levels, lifetimes and radiative data of W LV

NASA Astrophysics Data System (ADS)

Ding, Xiao-bin; Sun, Rui; Koike, Fumihiro; Murakami, Izumi; Kato, Daiji; Sakaue, Hiroyuki A.; Nakamura, Nobuyuki; Dong, Chen-zhong

2018-01-01

Calculations of energy levels, radiative data and lifetimes are reported for tungsten Ca-like ion (W LV) by using multi-configuration Dirac-Fock (MCDF) method. The GRASP2K package is adopted to carry out a large-scale systematic computation with a restricted active space treatment; the Breit interaction and QED effects are included in subsequent relativistic configuration interaction calculations. The energies and lifetimes of the lowest 119 levels are listed; the main leading configuration of the levels is of the ground state configuration [Ne]3s23p63d2 and the first excited configuration [Ne]3s23p53d3. The wavelengths, radiative rates and oscillator strengths for relatively strong E1, E2, M1, and M2 transitions are listed. Comparisons with earlier experimental and theoretical values are made. The average relative deviations of energy levels from the NIST results and E1 transition wavelengths from the EBIT experimental results have turned to be only 0.20% and 0.13%, respectively. The other present results are in reasonable agreement with available data. These agreements confirm the reliability and accuracy of the current results. The present datasets may help us with the investigation of the electron-electron correlation effects in complex multi-electron highly charged heavy ions and of the diagnosis of tungsten impurity plasmas in fusion science.

Thz and Long Path Fourier Transform Spectroscopy of Methanol; Torsionally Coupled High-K Levels

NASA Astrophysics Data System (ADS)

Pearson, John C.; Yu, Shanshan; Drouin, Brian J.; Lees, Ronald M.; Xu, Li-Hong; Billinghurst, Brant E.

2012-06-01

Methanol is nearly ubiquitous in the interstellar gas. The presence of both a-type and b-type dipole moments, asymmetry, and internal rotation assure that any small astronomical observation window will contain multiple methanol transitions. This often allows a great deal about the local physical conditions to be deduced, but only insofar as the spectra are characterized. The Herschel Space Observatory has detected numerous, clearly beam diluted, methanol transitions with quanta surpassing J = 35 in many regions. Unfortunately, observations of methanol often display strong non-thermal behavior whose modeling requires many additional levels to be included in a radiative transfer analysis. Additionally, the intensities of many more highly excited transitions are strongly dependent on the accuracy of the wave functions used in the calculation. We report a combined Fourier Transform Infrared and THz study targeting the high J and K transitions in the ground torsional manifold. Microwave accuracy energy levels have been derived to J > 40 and K as high as 20. These levels illuminate a number of strongly resonant torsional interactions that dominate the high K spectrum of the molecule. Comparison with levels calculated from the rho-axis method Hamiltonian suggest that the rho-axis method should be able to model v_t = 0, 1 and probably v_t = 2 to experimental accuracy. The challenges in determining methanol wave functions to experimental accuracy will be discussed.

MC-PDFT can calculate singlet-triplet splittings of organic diradicals

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Truhlar, Donald G.; Gagliardi, Laura

2018-02-01

The singlet-triplet splittings of a set of diradical organic molecules are calculated using multiconfiguration pair-density functional theory (MC-PDFT), and the results are compared with those obtained by Kohn-Sham density functional theory (KS-DFT) and complete active space second-order perturbation theory (CASPT2) calculations. We found that MC-PDFT, even with small and systematically defined active spaces, is competitive in accuracy with CASPT2, and it yields results with greater accuracy and precision than Kohn-Sham DFT with the parent functional. MC-PDFT also avoids the challenges associated with spin contamination in KS-DFT. It is also shown that MC-PDFT is much less computationally expensive than CASPT2 when applied to larger active spaces, and this illustrates the promise of this method for larger diradical organic systems.

Output Error Analysis of Planar 2-DOF Five-bar Mechanism

NASA Astrophysics Data System (ADS)

Niu, Kejia; Wang, Jun; Ting, Kwun-Lon; Tao, Fen; Cheng, Qunchao; Wang, Quan; Zhang, Kaiyang

2018-03-01

Aiming at the mechanism error caused by clearance of planar 2-DOF Five-bar motion pair, the method of equivalent joint clearance of kinematic pair to virtual link is applied. The structural error model of revolute joint clearance is established based on the N-bar rotation laws and the concept of joint rotation space, The influence of the clearance of the moving pair is studied on the output error of the mechanis. and the calculation method and basis of the maximum error are given. The error rotation space of the mechanism under the influence of joint clearance is obtained. The results show that this method can accurately calculate the joint space error rotation space, which provides a new way to analyze the planar parallel mechanism error caused by joint space.

Guiding exploration in conformational feature space with Lipschitz underestimation for ab-initio protein structure prediction.

PubMed

Hao, Xiaohu; Zhang, Guijun; Zhou, Xiaogen

2018-04-01

Computing conformations which are essential to associate structural and functional information with gene sequences, is challenging due to the high dimensionality and rugged energy surface of the protein conformational space. Consequently, the dimension of the protein conformational space should be reduced to a proper level, and an effective exploring algorithm should be proposed. In this paper, a plug-in method for guiding exploration in conformational feature space with Lipschitz underestimation (LUE) for ab-initio protein structure prediction is proposed. The conformational space is converted into ultrafast shape recognition (USR) feature space firstly. Based on the USR feature space, the conformational space can be further converted into Underestimation space according to Lipschitz estimation theory for guiding exploration. As a consequence of the use of underestimation model, the tight lower bound estimate information can be used for exploration guidance, the invalid sampling areas can be eliminated in advance, and the number of energy function evaluations can be reduced. The proposed method provides a novel technique to solve the exploring problem of protein conformational space. LUE is applied to differential evolution (DE) algorithm, and metropolis Monte Carlo(MMC) algorithm which is available in the Rosetta; When LUE is applied to DE and MMC, it will be screened by the underestimation method prior to energy calculation and selection. Further, LUE is compared with DE and MMC by testing on 15 small-to-medium structurally diverse proteins. Test results show that near-native protein structures with higher accuracy can be obtained more rapidly and efficiently with the use of LUE. Copyright © 2018 Elsevier Ltd. All rights reserved.

Lattice QCD calculations of nucleon transverse momentum-dependent parton distributions using clover and domain wall fermions

DOE PAGES

Yoon, Boram; Bhattacharya, Tanmoy; Gupta, Rajan; ...

2015-01-01

Here, we present a lattice QCD calculation of transverse momentum dependent parton distribution functions (TMDs) of protons using staple-shaped Wilson lines. For time-reversal odd observables, we calculate the generalized Sivers and Boer-Mulders transverse momentum shifts in SIDIS and DY cases, and for T-even observables we calculate the transversity related to the tensor charge and the generalized worm-gear shift. The calculation is done on two different n f = 2+1 ensembles: domain-wall fermion (DWF) with lattice spacing 0:084fm and pion mass of 297 MeV, and clover fermion with lattice spacing 0:114 fm and pion mass of 317 MeV. The results frommore » those two different discretizations are consistent with each other.« less

Effects of nuclear cross sections at different energies on the radiation hazard from galactic cosmic rays.

PubMed

Lin, Z W; Adams, J H

2007-03-01

The radiation hazard for astronauts from galactic cosmic rays (GCR) is a major obstacle to long-duration human space exploration. Space radiation transport codes have been developed to calculate the radiation environment on missions to the Moon, Mars, and beyond. We have studied how uncertainties in fragmentation cross sections at different energies affect the accuracy of predictions from such radiation transport calculations. We find that, in deep space, cross sections at energies between 0.3 and 0.85 GeV/nucleon have the largest effect in solar maximum GCR environments. At the International Space Station, cross sections at higher energies have the largest effect due to the geomagnetic cutoff.

Tethered Satellites as an Enabling Platform for Operational Space Weather Monitoring Systems

NASA Technical Reports Server (NTRS)

Gilchrist, Brian E.; Krause, Linda Habash; Gallagher, Dennis Lee; Bilen, Sven Gunnar; Fuhrhop, Keith; Hoegy, Walt R.; Inderesan, Rohini; Johnson, Charles; Owens, Jerry Keith; Powers, Joseph;

Determining the Average Age of School Plant Building Space.

ERIC Educational Resources Information Center

Uerling, Donald F.

1984-01-01

Presents a method for calculating the age of the space in a specific building inventory, and suggests some practical applications. A fourfold procedure is provided for finding the average age of total building space. (TE)

Application of an unsteady-state model for predicting vertical temperature distribution to an existing atrium

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

Takemasa, Yuichi; Togari, Satoshi; Arai, Yoshinobu

1996-11-01

Vertical temperature differences tend to be great in a large indoor space such as an atrium, and it is important to predict variations of vertical temperature distribution in the early stage of the design. The authors previously developed and reported on a new simplified unsteady-state calculation model for predicting vertical temperature distribution in a large space. In this paper, this model is applied to predicting the vertical temperature distribution in an existing low-rise atrium that has a skylight and is affected by transmitted solar radiation. Detailed calculation procedures that use the model are presented with all the boundary conditions, andmore » analytical simulations are carried out for the cooling condition. Calculated values are compared with measured results. The results of the comparison demonstrate that the calculation model can be applied to the design of a large space. The effects of occupied-zone cooling are also discussed and compared with those of all-zone cooling.« less

The Nature of Infinity in Quantum Field Calculations

NASA Astrophysics Data System (ADS)

Kriske, Richard

2011-05-01

In many textbooks on Quantum Field Theory it has been noted that an infinity is taken a circle and the flux is calculated from the A field in that manner. There are of course many such examples of this sort of calculation using infinity as a circle. This author would like to point out that if the three dimensions of space are curved and the one dimension of time is not, in say a four space, infinity is the horizon, which is not a circle but rather a sphere; as long as space-time is curved uniformly, smoothly and has positive curvature. This author believes the math may be in error, since maps of the CMBR seem to indicate a ``Swiss-Cheese'' type of topology, wherein the Sphere at infinity (the Horizon of the Universe), has holes in it that can readily be seen. This author believes that these irregularities most certainly have a calculable effect on QED, QCD and Quantum Field Theory.

High resolution spatio-temporal mapping of NO2 pollution for estimating personal exposures of the Dutch population

NASA Astrophysics Data System (ADS)

Soenario, Ivan; Helbich, Marco; Schmitz, Oliver; Strak, Maciek; Hoek, Gerard; Karssenberg, Derek

2017-04-01

Air pollution has been associated with adverse health effects (e.g., cardiovascular and respiration diseases) in the urban environments. Therefore, the assessment of people's exposure to air pollution is central in epidemiological studies. The estimation of exposures on an individual level can be done by combining location information across space and over time with spatio-temporal data on air pollution concentrations. When detailed information on peoples' space-time paths (e.g. commuting patterns calculated by means of spatial routing algorithms or tracked through GPS) and peoples' major activity locations (e.g. home location, work location) are available, it is possible to calculate more precise personal exposure levels depending on peoples' individual space-time mobility patterns. This requires air pollution values not only at a high level of spatial accuracy and high temporal granularity but such data also needs to be available on a nation-wide scale. As current data is seriously limited in this respect, we introduce a novel data set of NO2 levels across the Netherlands. The provided NO2 concentrations are accessible on hourly timestamps on a 5 meter grid cell resolution for weekdays and weekends, and each month of the year. We modeled a single Land Use Regression model using a five year average of NO2 data from the Dutch NO2 measurement network consisting of N=46 sampling locations distributed over the country. Predictor variables for this model were selected in a data-driven manner using an Elastic Net and Best Subset Selection procedure from 70 candidate predictors including traffic, industry, infrastructure and population-based variables. Subsequently, to model NO2 for each time scale (hour, week, month), the LUR coefficients were fitted using the NO2 data, aggregated per time scale. Model validation was grounded on independent data collected in an ad hoc measurement campaign. Our results show a considerable difference in urban concentrations between weekdays and weekend-days. We observe a diurnal variation in concentrations particularly during weekdays related to traffic intensity and considerable differences in concentrations between seasons. Considerable spatial variation occurs both within cities and urban areas where concentrations on roads are high and decrease rapidly with distance to roads. Both on-road and far-from-road concentrations are consistently higher in urban areas than in rural areas.

46 CFR 172.140 - Permeability of spaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Permeability of spaces. 172.140 Section 172.140 Shipping... Subchapter O of This Chapter § 172.140 Permeability of spaces. (a) When doing the calculations required in § 172.130, the permeability of a floodable space other than a machinery space must be as listed in Table...

46 CFR 172.140 - Permeability of spaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Permeability of spaces. 172.140 Section 172.140 Shipping... Subchapter O of This Chapter § 172.140 Permeability of spaces. (a) When doing the calculations required in § 172.130, the permeability of a floodable space other than a machinery space must be as listed in Table...

46 CFR 172.140 - Permeability of spaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Permeability of spaces. 172.140 Section 172.140 Shipping... Subchapter O of This Chapter § 172.140 Permeability of spaces. (a) When doing the calculations required in § 172.130, the permeability of a floodable space other than a machinery space must be as listed in Table...

46 CFR 172.140 - Permeability of spaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Permeability of spaces. 172.140 Section 172.140 Shipping... Subchapter O of This Chapter § 172.140 Permeability of spaces. (a) When doing the calculations required in § 172.130, the permeability of a floodable space other than a machinery space must be as listed in Table...

46 CFR 172.140 - Permeability of spaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Permeability of spaces. 172.140 Section 172.140 Shipping... Subchapter O of This Chapter § 172.140 Permeability of spaces. (a) When doing the calculations required in § 172.130, the permeability of a floodable space other than a machinery space must be as listed in Table...

A risk-based approach to robotic mission requirements

NASA Technical Reports Server (NTRS)

Dias, William C.; Bourke, Roger D.

1992-01-01

A NASA Risk Team has developed a method for the application of risk management to the definition of robotic mission requirements for the Space Exploration Initiative. These requirements encompass environmental information, infrastructural emplacement in advance, and either technology testing or system/subsystems demonstration. Attention is presently given to a method for step-by-step consideration and analysis of the risk component inherent in mission architecture, followed by a calculation of the subjective risk level. Mitigation strategies are then applied with the same rules, and a comparison is made.

Adaptive Optics Communications Performance Analysis

NASA Technical Reports Server (NTRS)

Srinivasan, M.; Vilnrotter, V.; Troy, M.; Wilson, K.

2004-01-01

The performance improvement obtained through the use of adaptive optics for deep-space communications in the presence of atmospheric turbulence is analyzed. Using simulated focal-plane signal-intensity distributions, uncoded pulse-position modulation (PPM) bit-error probabilities are calculated assuming the use of an adaptive focal-plane detector array as well as an adaptively sized single detector. It is demonstrated that current practical adaptive optics systems can yield performance gains over an uncompensated system ranging from approximately 1 dB to 6 dB depending upon the PPM order and background radiation level.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

A sibling study of whether maternal exposure to different types of natural space is related to birthweight.

PubMed

Richardson, Elizabeth A; Shortt, Niamh K; Mitchell, Richard; Pearce, Jamie

2018-02-01

Birthweight is an important determinant of health across the life course. Maternal exposure to natural space has been linked to higher birthweight, but stronger evidence of a causal link is needed. We use a quasi-experimental sibling study design to investigate if change in the mother's exposure to natural space between births was related to birthweight, in urban Scotland. Amount (% area) of total natural space, total accessible (public) natural space, parks, woodlands and open water within 100 m of the mother's postcode was calculated for eligible births (n = 40 194; 1991-2010) in the Scottish Longitudinal Study (a semi-random 5.3% sample of the Scottish population). Associations between natural space and birthweight were estimated, using ordinary least squares and fixed effects models. Birthweight was associated with the total amount of natural space around the mother's home (+8.2 g for interquartile range increase), but was unrelated to specific types of natural space. This whole-sample relationship disappeared in the sibling analysis, indicating residual confounding. The sibling models showed effects for total natural space with births to women who already had children (+20.1 g), and to those with an intermediate level of education (+14.1 g). The importance of total natural space for birthweight suggests that benefits can be experienced near to as well as within natural space. Ensuring expectant mothers have good access to high quality neighbourhood natural space has the potential to improve the infant's start in life, and consequently their health trajectory over the life course. © The Author 2017; all rights reserved. Published by Oxford University Press on behalf of the International Epidemiological Association

33 CFR Appendix B to Part 157 - Subdivision and Stability Assumptions

Code of Federal Regulations, 2012 CFR

2012-07-01

... liquids from damaged compartments. (b) The permeabilities are assumed as follows: Intended space use... space located aft is involved in the damage assumption. The machinery space is calculated as a single... between adjacent transverse bulkheads except the machinery space. (b) The extent and the character of the...

33 CFR Appendix B to Part 157 - Subdivision and Stability Assumptions

Code of Federal Regulations, 2011 CFR

2011-07-01

... liquids from damaged compartments. (b) The permeabilities are assumed as follows: Intended space use... space located aft is involved in the damage assumption. The machinery space is calculated as a single... between adjacent transverse bulkheads except the machinery space. (b) The extent and the character of the...

33 CFR Appendix B to Part 157 - Subdivision and Stability Assumptions

Code of Federal Regulations, 2014 CFR

2014-07-01

... liquids from damaged compartments. (b) The permeabilities are assumed as follows: Intended space use... space located aft is involved in the damage assumption. The machinery space is calculated as a single... between adjacent transverse bulkheads except the machinery space. (b) The extent and the character of the...

33 CFR Appendix B to Part 157 - Subdivision and Stability Assumptions

Code of Federal Regulations, 2010 CFR

2010-07-01

... liquids from damaged compartments. (b) The permeabilities are assumed as follows: Intended space use... space located aft is involved in the damage assumption. The machinery space is calculated as a single... between adjacent transverse bulkheads except the machinery space. (b) The extent and the character of the...

33 CFR Appendix B to Part 157 - Subdivision and Stability Assumptions

Code of Federal Regulations, 2013 CFR

2013-07-01

... liquids from damaged compartments. (b) The permeabilities are assumed as follows: Intended space use... space located aft is involved in the damage assumption. The machinery space is calculated as a single... between adjacent transverse bulkheads except the machinery space. (b) The extent and the character of the...

Performance assessment in a flight simulator test—Validation of a space psychology methodology

NASA Astrophysics Data System (ADS)

Johannes, B.; Salnitski, Vyacheslav; Soll, Henning; Rauch, Melina; Goeters, Klaus-Martin; Maschke, Peter; Stelling, Dirk; Eißfeldt, Hinnerk

2007-02-01

The objective assessment of operator performance in hand controlled docking of a spacecraft on a space station has 30 years of tradition and is well established. In the last years the performance assessment was successfully combined with a psycho-physiological approach for the objective assessment of the levels of physiological arousal and psychological load. These methods are based on statistical reference data. For the enhancement of the statistical power of the evaluation methods, both were actually implemented into a comparable terrestrial task: the flight simulator test of DLR in the selection procedure for ab initio pilot applicants for civil airlines. In the first evaluation study 134 male subjects were analysed. Subjects underwent a flight simulator test including three tasks, which were evaluated by instructors applying well-established and standardised rating scales. The principles of the performance algorithms of the docking training were adapted for the automated flight performance assessment. They are presented here. The increased human errors under instrument flight conditions without visual feedback required a manoeuvre recognition algorithm before calculating the deviation of the flown track from the given task elements. Each manoeuvre had to be evaluated independently of former failures. The expert rated performance showed a highly significant correlation with the automatically calculated performance for each of the three tasks: r=.883, r=.874, r=.872, respectively. An automated algorithm successfully assessed the flight performance. This new method will possibly provide a wide range of other future applications in aviation and space psychology.

Antenna modeling considerations for accurate SAR calculations in human phantoms in close proximity to GSM cellular base station antennas.

PubMed

van Wyk, Marnus J; Bingle, Marianne; Meyer, Frans J C

2005-09-01

International bodies such as International Commission on Non-Ionizing Radiation Protection (ICNIRP) and the Institute for Electrical and Electronic Engineering (IEEE) make provision for human exposure assessment based on SAR calculations (or measurements) and basic restrictions. In the case of base station exposure this is mostly applicable to occupational exposure scenarios in the very near field of these antennas where the conservative reference level criteria could be unnecessarily restrictive. This study presents a variety of critical aspects that need to be considered when calculating SAR in a human body close to a mobile phone base station antenna. A hybrid FEM/MoM technique is proposed as a suitable numerical method to obtain accurate results. The verification of the FEM/MoM implementation has been presented in a previous publication; the focus of this study is an investigation into the detail that must be included in a numerical model of the antenna, to accurately represent the real-world scenario. This is accomplished by comparing numerical results to measurements for a generic GSM base station antenna and appropriate, representative canonical and human phantoms. The results show that it is critical to take the disturbance effect of the human phantom (a large conductive body) on the base station antenna into account when the antenna-phantom spacing is less than 300 mm. For these small spacings, the antenna structure must be modeled in detail. The conclusion is that it is feasible to calculate, using the proposed techniques and methodology, accurate occupational compliance zones around base station antennas based on a SAR profile and basic restriction guidelines. (c) 2005 Wiley-Liss, Inc.

Evaluation of Grounding Impedance of a Complex Lightning Protective System Using Earth Ground Clamp Measurements and ATP Modeling

NASA Technical Reports Server (NTRS)

Mata, Carlos T.; Rakov, V. A.; Mata, Angel G.

2010-01-01

A new Lightning Protection System (LPS) was designed and built at Launch Complex 39B (LC39B), at the Kennedy Space Center (KSC), Florida, which consists of a catenary wire system (at a height of about 181 meters above ground level) supported by three insulators installed atop three towers in a triangular configuration. A total of nine downconductors (each about 250 meters long, on average) are connected to the catenary wire system. Each of the nine downconductors is connected to a 7.62-meter radius circular counterpoise conductor with six equally spaced 6-meter long vertical grounding rods. Grounding requirements at LC39B call for all underground and above ground metallic piping, enclosures, raceways, and cable trays, within 7.62 meters of the counterpoise, to be bounded to the counterpoise, which results in a complex interconnected grounding system, given the many metallic piping, raceways, and cable trays that run in multiple direction around LC39B. The complexity of this grounding system makes the fall of potential method, which uses multiple metallic rods or stakes, unsuitable for measuring the grounding impedances of the downconductors. To calculate the downconductors grounding impedance, an Earth Ground Clamp (a stakeless grounding resistance measuring device) and a LPS Alternative Transient Program (ATP) model are used. The Earth Ground Clamp is used to measure the loop impedance plus the grounding impedance of each downconductor and the ATP model is used to calculate the loop impedance of each downconductor circuit. The grounding impedance of the downconductors is then calculated by subtracting the ATP calculated loop impedances from the Earth Ground Clamp measurements.

On the four-dimensional holoraumy of the 4D, 𝒩 = 1 complex linear supermultiplet

NASA Astrophysics Data System (ADS)

Caldwell, Wesley; Diaz, Alejandro N.; Friend, Isaac; Gates, S. James; Harmalkar, Siddhartha; Lambert-Brown, Tamar; Lay, Daniel; Martirosova, Karina; Meszaros, Victor A.; Omokanwaye, Mayowa; Rudman, Shaina; Shin, Daeljuck; Vershov, Anthony

2018-04-01

We present arguments to support the existence of weight spaces for supersymmetric field theories and identify the calculations of information about supermultiplets to define such spaces via the concept of “holoraumy.” For the first time, this is extended to the complex linear superfield by a calculation of the commutator of supercovariant derivatives on all of its component fields.

Options for reducing HIV transmission related to the dead space in needles and syringes.

PubMed

Zule, William A; Pande, Poonam G; Otiashvili, David; Bobashev, Georgiy V; Friedman, Samuel R; Gyarmathy, V Anna; Des Jarlais, Don C

2018-01-15

When shared by people who inject drugs, needles and syringes with different dead space may affect the probability of HIV and hepatitis C virus (HCV) transmission differently. We measured dead space in 56 needle and syringe combinations obtained from needle and syringe programs across 17 countries in Europe and Asia. We also calculated the amounts of blood and HIV that would remain in different combinations following injection and rinsing. Syringe barrel capacities ranged from 0.5 to 20 mL. Needles ranged in length from 8 to 38 mm. The average dead space was 3 μL in low dead space syringes with permanently attached needles, 13 μL in high dead space syringes with low dead space needles, 45 μL in low dead space syringes with high dead space needles, and 99 μL in high dead space syringes with high dead space needles. Among low dead space designs, calculated volumes of blood and HIV viral burden were lowest for low dead space syringes with permanently attached needles and highest for low dead space syringes with high dead space needles. The dead space in different low dead space needle and syringe combinations varied substantially. To reduce HIV transmission related to syringe sharing, needle and syringe programs need to combine this knowledge with the needs of their clients.

Optical spectra and emission characteristics of terbium-doped potassium-lead double chloride crystals (KPb2Cl5:Tb3+)

NASA Astrophysics Data System (ADS)

Tkachuk, A. M.; Ivanova, S. E.; Mirzaeva, A. A.; Isaenko, L. I.

2017-05-01

Optical transitions in KPb2Cl5:Tb3+ crystals are studied experimentally and theoretically. The absorption cross-section spectra are plotted and the oscillator strengths of transitions from the ground terbium state to excited multiplets are determined. Intensity parameters Ωt for KPC:Tb3+ are determined by the Judd-Ofelt method to be Ω2 = 2.70 × 10-20 cm2, Ω4 = 7.0 × 10-20 cm2, and Ω6 = 0.72 × 10-20 cm2. These values were used to calculate such characteristics of spontaneous radiative transitions as oscillator strengths, probabilities of radiative transitions, and radiative lifetimes. The emission spectra of KPb2Cl5:Tb3+ crystals upon UV excitation and the decay kinetics of luminescence from the excited 5 D 3 and 5 D 4 levels are studied experimentally, the lifetimes of these levels are determined, and the dependences of the rates of nonradiative relaxation from the excited 7 F j ( j = 0-5), 5 D 4, and 5 D 3 levels to lower-lying terbium levels are calculated. It is shown that the population of the 5 D 4 level in KPC:Tb3+ crystals occurs according to a cascade scheme, which leads to quenching of the 5 D 3 level. The calculated data agree well with the known experimental rates of multiphonon nonradiative transitions for Dy:KPC, Nd:KPC, Er:KPC, Tb:KPB, and Nd:KPB crystals. It is shown that transitions in the near-IR (3-6 μm) region in double halide crystals (MPb2Hal5) are almost unquenched and the rates of nonradiative relaxation of excited levels spaced by energy gaps Δ E ji > 1000 cm-1 are W ji NR < 103s-1. This circumstance suggests that it is possible to obtain stimulated emission in KPb2Cl5:RE3+ crystals in the IR spectral region up to 6 μm.

The graphene oxide membrane immersing in the aqueous solution studied by electrochemical impedance spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Yongjing; Chen, Zhe; Yao, Lei; Wang, Xiao; Fu, Ping; Lin, Zhidong

2018-04-01

The interlayer spacing of graphene oxide (GO) is a key property for GO membrane. To probe the variation of interlayer spacing of the GO membrane immersing in KCl aqueous solution, electrochemical impedance spectroscopy (EIS), x-ray diffraction (XRD) and computational calculation was utilized in this study. The XRD patterns show that soaking in KCl aqueous solution leads to an increase of interlayer spacing of GO membrane. And the EIS results indicate that during the immersing process, the charge transfer resistance of GO membrane decreases first and then increases. Computational calculation confirms that intercalated water molecules can result in an increase of interlayer spacing of GO membrane, while the permeation of K+ ions would lead to a decrease of interlayer spacing. All the results are in agreement with each other. It suggests that during the immersing process, the interlayer spacing of GO enlarges first and then decreases. EIS can be a promisingly online method for examining the interlayer spacing of GO in the aqueous solution.

A single-source photon source model of a linear accelerator for Monte Carlo dose calculation

PubMed Central

Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

2017-01-01

Purpose To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. Materials and methods A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. Results The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. Conclusion A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm. PMID:28886048

A single-source photon source model of a linear accelerator for Monte Carlo dose calculation.

PubMed

Nwankwo, Obioma; Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

2017-01-01

To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm.

Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring

PubMed Central

Pérez-Torralba, Marta; Ángeles García, M; López, Concepción; Torralba, M Carmen; Rosario Torres, M; Alkorta, Ibon; Elguero, José

2013-01-01

Summary Two novel tetrafluorinated 1,5-benzodiazepinones were synthesized and their X-ray structures determined. 6,7,8,9-Tetrafluoro-4-methyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one crystallizes in the monoclinic P21/c space group and 6,7,8,9-tetrafluoro-1,4-dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one in the triclinic P−1 space group. Density functional theory studies at the B3LYP/6-311++G(d,p) level were carried out on these compounds and on four non-fluorinated derivatives, allowing to calculate geometries, tautomeric energies and ring-inversion barriers, that were compared with the experimental results obtained by static and dynamic NMR in solution and in solid state. PMID:24204428

Comparison of Integrated Radiation Transport Models with TEPC Measurements for the Average Quality Factors in Spaceflights

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Nikjoo, Hooshang; Dicello, John F.; Pisacane, Vincent; Cucinotta, Francis A.

2007-01-01

The purpose of this work is to test our theoretical model for the interpretation of radiation data measured in space. During the space missions astronauts are exposed to the complex field of radiation type and kinetic energies from galactic cosmic rays (GCR), trapped protons, and sometimes solar particle events (SPEs). The tissue equivalent proportional counter (TEPC) is a simple time-dependent approach for radiation monitoring for astronauts on board the International Space Station. Another and a newer approach to Microdosimetry is the use of silicon-on-insulator (SOI) technology launched on the MidSTAR-1 mission in low Earth orbit (LEO). In the radiation protection practice, the average quality factor of a radiation field is defined as a function of linear energy transfer (LET), Q(sub ave)(LET). However, TEPC measures the average quality factor as a function of the lineal energy y, Q(sub ave)(y), defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y, deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector volume. Monte Carlo track structure simulation was employed to obtain the response of a TEPC irradiated with charged particle for an equivalent site diameter of 1 micron of wall-less counter. The calculated data of the energy absorption in the wall-less counter were compiled for various y values for several ion types at various discrete projectile energy levels. For the simulation of TEPC response from the mixed radiation environments inside a spacecraft, such as, Space Shuttle and International Space Station, the complete microdosimetric TEPC response, f( y, E, Z), were calculated with the Monte Carlo theoretical results by using the first order Lagrangian interpolation for a monovariate function at a given y value (y = 0.1 keV/micron 5000 keV/micron) at any projectile energy level (E = 0.01 MeV/u to 50,000 MeV/u) of each specific radiation type (Z = 1 to 28). Because the anomalous response has been observed at large event sizes in the experiment due to the escape of energy out of sensitive volume by delta-rays and the entry of delta-rays from the high-density wall into the low-density gas-volume cavity, Monte Carlo simulation was also made for the response of a walled-TEPC with wall thickness 2 mm and density 1 g/cm(exp 3). The radius of cavity was set to 6.35 mm and a gas density 7.874 x 10(exp -5) g/cm(exp 3). The response of the walled- and the wall-less counters were compared. The average quality factor Q(sub ave)(y) for trapped protons on STS-89 demonstrated the good agreement between the model calculations and flight TEPC data as shown. Using an integrated space radiation model (this includes the transport codes HZETRN and BRYNTRN, the quantum nuclear interaction model QMSFRG) and the resultant response distribution functions of walled-TEPC from Monte-Carlo track simulations, we compared model calculations with walled-TEPC measurements from NASA missions in LEO and made predictions for the lunar and the Mars missions. The Q(sub ave)(y) values for the trapped or the solar protons ranged from 1.9-2.5. This over-estimates the Qave(LET) values which ranged from 1.4-1.6. Both quantities increase with shield thickness due to nuclear fragmentation. The Q(sub ave)(LET) for the complete GCR spectra was found to be 3.5-4.5, while flight TEPCs measured 2.9-3.4 for Q(sub ave)(y). The GCR values are decreasing with the shield thickness. Our analysis for a proper interpretation of data supports the use of TEPCs for monitoring space radiation environment.

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

Friedrichs, D.R.; Cole, C.R.; Arnett, R.C.

The Hanford Pathline Calculational Program (HPCP) is a numerical model developed to predict the movement of fluid particles from one location to another within the Hanford or similar groundwater systems. As such it can be considered a simple transport model wherein only advective changes are considered. Application of the numerical HPCP to test cases for which semianalytical results are obtainable showed that with reasonable time steps and the grid spacing requirements HPCP give good agreement with the semianalytical solution. The accuracy of the HPCP results is most sensitive in areas near steep or rapidly changing potential gradients and may requiremore » finer grid spacing in those areas than for the groundwater system as a whole. Initial applications of HPCP to the Hanford groundwater flow regime show that significant differences (improvements) in the predictions of fluid particle movement are obtainable with the pathline approach (changing groundwater potential or water table surface) as opposed to the streamline approach (unchanging potential or water table surface) used in past Hanford groundwater analyses. This report documents capability developed for estimating groundwater travel times from the Hanford high-level waste areas to the Columbia River at different water table levels.« less

Dynamic equilibrium strategy for drought emergency temporary water transfer and allocation management

NASA Astrophysics Data System (ADS)

Xu, Jiuping; Ma, Ning; Lv, Chengwei

2016-08-01

Efficient water transfer and allocation are critical for disaster mitigation in drought emergencies. This is especially important when the different interests of the multiple decision makers and the fluctuating water resource supply and demand simultaneously cause space and time conflicts. To achieve more effective and efficient water transfers and allocations, this paper proposes a novel optimization method with an integrated bi-level structure and a dynamic strategy, in which the bi-level structure works to deal with space dimension conflicts in drought emergencies, and the dynamic strategy is used to deal with time dimension conflicts. Combining these two optimization methods, however, makes calculation complex, so an integrated interactive fuzzy program and a PSO-POA are combined to develop a hybrid-heuristic algorithm. The successful application of the proposed model in a real world case region demonstrates its practicality and efficiency. Dynamic cooperation between multiple reservoirs under the coordination of a global regulator reflects the model's efficiency and effectiveness in drought emergency water transfer and allocation, especially in a fluctuating environment. On this basis, some corresponding management recommendations are proposed to improve practical operations.

Modeling the effect of 1 MeV electron irradiation on the performance of n+-p-p+ silicon space solar cells

NASA Astrophysics Data System (ADS)

Hamache, Abdelghani; Sengouga, Nouredine; Meftah, Afak; Henini, Mohamed

2016-06-01

Energetic particles such as electrons and protons induce severe degradation on the performance of solar cells used to power satellites and space vehicles. This degradation is usually attributed to lattice damage in the active region of the solar cell. One of the phenomena observed in silicon solar cells exposed to 1 MeV electron irradiation is the anomalous degradation of the short circuit current. It initially decreases followed by a recovery before falling again with increasing electron fluence. This behavior is usually attributed to type conversion of the solar cell active region. The other figures of merit, on the other hand, decrease monotonically. In this work numerical simulator SCAPS (Solar Cell Capacitance Simulator) is used to elucidate this phenomenon. The current-voltage characteristics of a Si n+-p-p+ structure are calculated under air mass zero spectrum with the fluence of 1 MeV electrons as a variable parameter. The effect of irradiation on the solar cell is simulated by a set of defects of which the energy levels lie deep in energy gap of silicon (much larger than the characteristic thermal energy kT far from either the conduction or valence band). Although several types of deep levels are induced by irradiation including deep donors (exchange electrons mainly with the conduction band), deep acceptors (exchange electrons mainly with the valence band) and/or generation-recombination centers (exchange electrons with both the conduction and valence bands), it was found that, only one of them (the shallowest donor) is responsible for the anomalous degradation of the short circuit current. It will be also shown, by calculating the free charge carrier profile in the active region, that this behavior is not related to type conversion but to a lateral widening of the space charge region.

A Case Study Of Organic Dirac Materials -

NASA Astrophysics Data System (ADS)

Commeau, Benjamin; Geilhufe, Matthias; Fernando, Gayanath; Balatsky, Alexander

Dirac Materials are characterized by linear band crossings within the electronic band structure. Most research of Dirac materials has been dedicated towards inorganic materials, e.g., binary chalcogenides as toplogical insulators, the Weyl semimetal TaAs or graphene. The purpose of this study is to investigate the formation of Dirac points in organic materials under pressure and mechanical strain. We study multiple structural phases of the organic charge-transfer salt (BEDT-TTF)2I3. We numerically calculate the relaxed band structure near the Fermi level along different k-space directions. Once the relaxed ion structure is obtained, we pick different cell parameters to shrink and investigate the changes in the band structure. We discuss band structure degeneracies protected by crystalline and other symmetries, if any. Quantum Espresso and VASP codes were used to calculate and validate our results.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

Shell-model-based deformation analysis of light cadmium isotopes

NASA Astrophysics Data System (ADS)

Schmidt, T.; Heyde, K. L. G.; Blazhev, A.; Jolie, J.

2017-07-01

Large-scale shell-model calculations for the even-even cadmium isotopes 98Cd-108Cd have been performed with the antoine code in the π (2 p1 /2;1 g9 /2) ν (2 d5 /2;3 s1 /2;2 d3 /2;1 g7 /2;1 h11 /2) model space without further truncation. Known experimental energy levels and B (E 2 ) values could be well reproduced. Taking these calculations as a starting ground we analyze the deformation parameters predicted for the Cd isotopes as a function of neutron number N and spin J using the methods of model independent invariants introduced by Kumar [Phys. Rev. Lett. 28, 249 (1972), 10.1103/PhysRevLett.28.249] and Cline [Annu. Rev. Nucl. Part. Sci. 36, 683 (1986), 10.1146/annurev.ns.36.120186.003343].

Space Radiation Cancer Risks and Uncertainties for Mars Missions

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Schimmerling, W.; Wilson, J. W.; Peterson, L. E.; Badhwar, G. D.; Saganti, P. B.; Dicello, J. F.

2001-01-01

Projecting cancer risks from exposure to space radiation is highly uncertain because of the absence of data for humans and because of the limited radiobiology data available for estimating late effects from the high-energy and charge (HZE) ions present in the galactic cosmic rays (GCR). Cancer risk projections involve many biological and physical factors, each of which has a differential range of uncertainty due to the lack of data and knowledge. We discuss an uncertainty assessment within the linear-additivity model using the approach of Monte Carlo sampling from subjective error distributions that represent the lack of knowledge in each factor to quantify the overall uncertainty in risk projections. Calculations are performed using the space radiation environment and transport codes for several Mars mission scenarios. This approach leads to estimates of the uncertainties in cancer risk projections of 400-600% for a Mars mission. The uncertainties in the quality factors are dominant. Using safety standards developed for low-Earth orbit, long-term space missions (>90 days) outside the Earth's magnetic field are currently unacceptable if the confidence levels in risk projections are considered. Because GCR exposures involve multiple particle or delta-ray tracks per cellular array, our results suggest that the shape of the dose response at low dose rates may be an additional uncertainty for estimating space radiation risks.

DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.

PubMed

Gowda, Vasantha; Laitinen, Risto S; Telkki, Ville-Veikko; Larsson, Anna-Carin; Antzutkin, Oleg N; Lantto, Perttu

2016-12-06

The molecular, crystal, and electronic structures as well as spectroscopic properties of a mononuclear heteroleptic lanthanum(iii) complex with diethyldithiocarbamate and 1,10-phenanthroline ligands (3 : 1) were studied by solid-state 13 C and 15 N cross-polarisation (CP) magic-angle-spinning (MAS) NMR, X-ray diffraction (XRD), and first principles density functional theory (DFT) calculations. A substantially different powder XRD pattern and 13 C and 15 N CP-MAS NMR spectra indicated that the title compound is not isostructural to the previously reported analogous rare earth complexes with the space group P2 1 /n. Both 13 C and 15 N CP-MAS NMR revealed the presence of six structurally different dithiocarbamate groups in the asymmetric unit cell, implying a non-centrosymmetric packing arrangement of molecules. This was supported by single-crystal X-ray crystallography showing that the title compound crystallised in the triclinic space group P1[combining macron]. In addition, the crystal structure also revealed that one of the dithiocarbamate ligands has a conformational disorder. NMR chemical shift calculations employing the periodic gauge including projector augmented wave (GIPAW) approach supported the assignment of the experimental 13 C and 15 N NMR spectra. However, the best correspondences were obtained with the structure where the atomic positions in the X-ray unit cell were optimised at the DFT level. The roles of the scalar and spin-orbit relativistic effects on NMR shielding were investigated using the zeroth-order regular approximation (ZORA) method with the outcome that already the scalar relativistic level qualitatively reproduces the experimental chemical shifts. The electronic properties of the complex were evaluated based on the results of the natural bond orbital (NBO) and topology of the electron density analyses. Overall, we apply a multidisciplinary approach acquiring comprehensive information about the solid-state structure and the metal-ligand bonding of the heteroleptic lanthanum complex.

Propeller aircraft interior noise model: User's manual for computer program

NASA Technical Reports Server (NTRS)

Wilby, E. G.; Pope, L. D.

1985-01-01

A computer program entitled PAIN (Propeller Aircraft Interior Noise) has been developed to permit calculation of the sound levels in the cabin of a propeller-driven airplane. The fuselage is modeled as a cylinder with a structurally integral floor, the cabin sidewall and floor being stiffened by ring frames, stringers and floor beams of arbitrary configurations. The cabin interior is covered with acoustic treatment and trim. The propeller noise consists of a series of tones at harmonics of the blade passage frequency. Input data required by the program include the mechanical and acoustical properties of the fuselage structure and sidewall trim. Also, the precise propeller noise signature must be defined on a grid that lies in the fuselage skin. The propeller data are generated with a propeller noise prediction program such as the NASA Langley ANOPP program. The program PAIN permits the calculation of the space-average interior sound levels for the first ten harmonics of a propeller rotating alongside the fuselage. User instructions for PAIN are given in the report. Development of the analytical model is presented in NASA CR 3813.

Infrared coronal emission lines and the possibility of their laser emission in Seyfert nuclei

NASA Technical Reports Server (NTRS)

Greenhouse, Matthew A.; Feldman, Uri; Smith, Howard A.; Klapisch, Marcel; Bhatia, Anand K.; Bar-Shalom, Avi

1993-01-01

Results are presented from detailed balance calculations, and a compilation of atomic data and other model calculations designed to support upcoming ISO and current observing programs involving IR coronal emission lines, together with a table with a complete line list of infrared transitions within the ground configurations 2s2 2p(k), 3s2 3p(k), and the first excited configurations 2s 2p and 3s 3p of highly ionized astrophysically abundant elements. The temperature and density parameter space for dominant cooling via IR coronal lines is presented, and the relationship of IR and optical coronal lines is discussed. It is found that, under physical conditions found in Seyfert nuclei, 14 of 70 transitions examined have significant population inversions in levels that give rise to IR coronal lines. Several IR coronal line transitions were found to have laser gain lengths that correspond to column densities of 10 exp 24-25/sq cm which are modeled to exist in Seyfert nuclei. Observations that can reveal inverted level populations and laser gain in IR coronal lines are suggested.

One vs two primary LOX feedline configuration study for the National Launch System

NASA Technical Reports Server (NTRS)

Dill, K.; Davis, D.; Bates, R.; Tarwater, R.

1992-01-01

Six single LOX feedline designs were evaluated for use on the National Launch Vehicle. A single feedline design, designated the 'Spider', was chosen and compared to the baseline system. The baseline configuration employs two 20-inch I.D. lines, each supplying LOX to three 650,000 lbf thrust Space Transportation Main Engines. Five single feedline diameters were examined for the spider configuration; 22, 24, 26, 28, and 30-inch I.D. System dry weights and LOX residuals were estimated. These parameters, along with calculated staged mass for the different single line and baseline configurations, were used to calculate the payload mass to orbit. For the cases where LOX is drained to minimum NPSP conditions, none of the single lines performed as well as the dual line system, although the 22-inch diameter single line compared well. However, for the cases where LOX is drained to operating levels (LOX level at the booster and spider manifolds for the dual and single line configurations, respectively), the 22 - 26-inch I.D. single line systems show a greater payload capability.

Determining the Probability of Violating Upper-Level Wind Constraints for the Launch of Minuteman III Ballistic Missiles at Vandenberg Air Force Base

NASA Technical Reports Server (NTRS)

Shafer, Jaclyn A.; Brock, Tyler M.

2012-01-01

The 30th Operational Support Squadron Weather Flight (30 OSSWF) provides comprehensive weather services to the space program at Vandenberg Air Force Base (VAFB) in California. One of their responsibilities is to monitor upper-level winds to ensure safe launch operations of the Minuteman Ill ballistic missile. The 30 OSSWF tasked the Applied Meteorology Unit (AMU) to analyze VAFB sounding data with the goal of determining the probability of violating (PoV) their upper-level thresholds for wind speed and shear constraints specific to this launch vehicle, and to develop a tool that will calculate the PoV of each constraint on the day of launch. In order to calculate the probability of exceeding each constraint, the AMU collected and analyzed historical data from VAFB. The historical sounding data were retrieved from the National Oceanic and Atmospheric Administration Earth System Research Laboratory archive for the years 1994-2011 and then stratified into four sub-seasons: January-March, April-June, July-September, and October-December. The AMU determined the theoretical distributions that best fit the maximum wind speed and maximum wind shear datasets and applied this information when calculating the averages and standard deviations needed for the historical and real-time PoV calculations. In addition, the AMU included forecast sounding data from the Rapid Refresh model. This information provides further insight for the launch weather officers (LWOs) when determining if a wind constraint violation will occur over the next few hours on the day of launch. The AMU developed an interactive graphical user interface (GUI) in Microsoft Excel using Visual Basic for Applications. The GUI displays the critical sounding data easily and quickly for LWOs on day of launch. This tool will replace the existing one used by the 30 OSSWF, assist the LWOs in determining the probability of exceeding specific wind threshold values, and help to improve the overall upper winds forecast for the launch customer. This presentation will describe how the AMU calculated the historical and real-time PoV values for the specific upper-level wind launch constraints and outline the development of the interactive GUI display.

MISSE 2 PEACE Polymers Experiment Atomic Oxygen Erosion Yield Error Analysis

NASA Technical Reports Server (NTRS)

McCarthy, Catherine E.; Banks, Bruce A.; deGroh, Kim, K.

2010-01-01

Atomic oxygen erosion of polymers in low Earth orbit (LEO) poses a serious threat to spacecraft performance and durability. To address this, 40 different polymer samples and a sample of pyrolytic graphite, collectively called the PEACE (Polymer Erosion and Contamination Experiment) Polymers, were exposed to the LEO space environment on the exterior of the International Space Station (ISS) for nearly 4 years as part of the Materials International Space Station Experiment 1 & 2 (MISSE 1 & 2). The purpose of the PEACE Polymers experiment was to obtain accurate mass loss measurements in space to combine with ground measurements in order to accurately calculate the atomic oxygen erosion yields of a wide variety of polymeric materials exposed to the LEO space environment for a long period of time. Error calculations were performed in order to determine the accuracy of the mass measurements and therefore of the erosion yield values. The standard deviation, or error, of each factor was incorporated into the fractional uncertainty of the erosion yield for each of three different situations, depending on the post-flight weighing procedure. The resulting error calculations showed the erosion yield values to be very accurate, with an average error of 3.30 percent.

Calculation methods for estimating the prospects of a space experiment by means of impact by asteroid Apophis on the Moon surface

NASA Astrophysics Data System (ADS)

Ostrik, A. V.; Kazantsev, A. M.

2018-01-01

The problem of principal change of asteroid 99952 (Apophis) orbit is formulated. Aim of this change is the termination of asteroid motion in Solar system. Instead of the passive rescue tactics from asteroid threat, an option is proposed for using the asteroid for setting up a large-scale space experiment on the impact interaction of the asteroid with the Moon. The scientific and methodical apparatus for calculating the possibility of realization, searching and justification the scientific uses of this space experiment is considered.

Establishing a relationship between maximum torque production of isolated joints to simulate EVA ratchet push-pull maneuver: A case study

NASA Technical Reports Server (NTRS)

Pandya, Abhilash; Maida, James; Hasson, Scott; Greenisen, Michael; Woolford, Barbara

1993-01-01

As manned exploration of space continues, analytical evaluation of human strength characteristics is critical. These extraterrestrial environments will spawn issues of human performance which will impact the designs of tools, work spaces, and space vehicles. Computer modeling is an effective method of correlating human biomechanical and anthropometric data with models of space structures and human work spaces. The aim of this study is to provide biomechanical data from isolated joints to be utilized in a computer modeling system for calculating torque resulting from any upper extremity motions: in this study, the ratchet wrench push-pull operation (a typical extravehicular activity task). Established here are mathematical relationships used to calculate maximum torque production of isolated upper extremity joints. These relationships are a function of joint angle and joint velocity.

Correlation electron cyclotron emission diagnostic and improved calculation of turbulent temperature fluctuation levels on ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Creely, A. J.; Freethy, S. J.; Burke, W. M.; Conway, G. D.; Leccacorvi, R.; Parkin, W. C.; Terry, D. R.; White, A. E.

2018-05-01

A newly upgraded correlation electron cyclotron emission (CECE) diagnostic has been installed on the ASDEX Upgrade tokamak and has begun to perform experimental measurements of electron temperature fluctuations. CECE diagnostics measure small amplitude electron temperature fluctuations by correlating closely spaced heterodyne radiometer channels. This upgrade expanded the system from six channels to thirty, allowing simultaneous measurement of fluctuation level radial profiles without repeat discharges, as well as opening up the possibility of measuring radial turbulent correlation lengths. Newly refined statistical techniques have been developed in order to accurately analyze the fluctuation data collected from the CECE system. This paper presents the hardware upgrades for this system and the analysis techniques used to interpret the raw data, as well as measurements of fluctuation spectra and fluctuation level radial profiles.

Method for determining waveguide temperature for acoustic transceiver used in a gas turbine engine

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

DeSilva, Upul P.; Claussen, Heiko; Ragunathan, Karthik

A method for determining waveguide temperature for at least one waveguide of a transceiver utilized for generating a temperature map. The transceiver generates an acoustic signal that travels through a measurement space in a hot gas flow path defined by a wall such as in a combustor. The method includes calculating a total time of flight for the acoustic signal and subtracting a waveguide travel time from the total time of flight to obtain a measurement space travel time. A temperature map is calculated based on the measurement space travel time. An estimated wall temperature is obtained from the temperaturemore » map. An estimated waveguide temperature is then calculated based on the estimated wall temperature wherein the estimated waveguide temperature is determined without the use of a temperature sensing device.« less

Ionosphere-related products for communication and navigation

NASA Astrophysics Data System (ADS)

Tobiska, W.; Schunk, R. W.; Sojka, J. J.; Carlson, H. C.; Gardner, L. C.; Scherliess, L.; Zhu, L.

2011-12-01

Space weather's effects upon the near-Earth environment are due to dynamic changes in the energy transfer processes from the Sun's photons, particles, and fields. Of the space environment domains that are affected by space weather, the ionosphere is the key region that affects communication and navigation systems. The Utah State University (USU) Space Weather Center (SWC) is developing and producing commercial space weather applications. A key system-level component for providing timely information about the effects of space weather is the Global Assimilation of Ionospheric Measurements (GAIM) system. GAIM, operated by SWC, improves real-time communication and navigation systems by continuously ingesting up to 10,000 slant TEC measurements every 15-minutes from approximately 500 stations. Ionosonde data from several dozen global stations is ingested every 15 minutes to improve the vertical profiles within GAIM. The global, CONUS, Europe, Asia, South America, and other regional sectors are run with a 15-minute cadence. These operational runs enable SWC to calculate and report the global radio high frequency (HF) signal strengths and near vertical incidence skywave (NVIS) maps used by amateur radio operators and emergency responders, especially during the Japan Great Earthquake and tsunami recovery period. SWC has established its first fully commercial enterprise called Q-up as a result of this activity. GPS uncertainty maps are produced by SWC to improve single-frequency GPS applications. SWC also provides the space weather smartphone app called SpaceWx for iPhone, iPad, iPod, and Android for professional users and public space weather education. SpaceWx displays the real-time solar, heliosphere, magnetosphere, thermosphere, and ionosphere drivers to changes in the total electron content, for example, as well as global NVIS maps. We describe upcoming improvements for moving space weather information through automated systems into final derivative products.

Transmitter pointing loss calculation for free-space optical communications link analyses

NASA Technical Reports Server (NTRS)

Marshall, William K.

1987-01-01

In calculating the performance of free-space optical communications links, the transmitter pointing loss is one of the two most important factors. It is shown in this paper that the traditional formula for the instantaneous pointing loss (i.e., for the transmitter telescope far-field beam pattern) is quite inaccurate. A more accurate and practical approximation is developed in which the pointing loss is calculated using a Taylor series approximation. The four-term series is shown to be accurate to 0.1 dB for the theta angles not greater than 0.9 lambda/D (wavelength/telescope diameter).

Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

PubMed

Chen, Changjun

2016-03-31

The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

Radial diffusion with outer boundary determined by geosynchronous measurements: Storm and post-storm intervals

NASA Astrophysics Data System (ADS)

Chu, F.; Haines, P.; Hudson, M.; Kress, B.; Freidel, R.; Kanekal, S.

2007-12-01

Work is underway by several groups to quantify diffusive radial transport of radiation belt electrons, including a model for pitch angle scattering losses to the atmosphere. The radial diffusion model conserves the first and second adiabatic invariants and breaks the third invariant. We have developed a radial diffusion code which uses the Crank Nicholson method with a variable outer boundary condition. For the radial diffusion coefficient, DLL, we have several choices, including the Brautigam and Albert (JGR, 2000) diffusion coefficient parameterized by Kp, which provides an ad hoc measure of the power level at ULF wave frequencies in the range of electron drift (mHz), breaking the third invariant. Other diffusion coefficient models are Kp-independent, fixed in time but explicitly dependent on the first invariant, or energy at a fixed L, such as calculated by Elkington et al. (JGR, 2003) and Perry et al. (JGR, 2006) based on ULF wave model fields. We analyzed three periods of electron flux and phase space density (PSD) enhancements inside of geosynchronous orbit: March 31 - May 31, 1991, and July 2004 and Nov 2004 storm intervals. The radial diffusion calculation is initialized with a computed phase space density profile for the 1991 interval using differential flux values from the CRRES High Energy Electron Fluxmeter instrument, covering 0.65 - 7.5 MeV. To calculate the initial phase space density, we convert Roederer L* to McIlwain's L- parameter using the ONERA-DESP program. A time averaged model developed by Vampola1 from the entire 14 month CRRES data set is applied to the July 2004 and Nov 2004 storms. The online CRESS data for specific orbits and the Vampola-model flux are both expressed in McIlwain L-shell, while conversion to L* conserves phase space density in a distorted non-dipolar magnetic field model. A Tsyganenko (T04) magnetic field model is used for conversion between L* and L. The outer boundary PSD is updated using LANL GEO satellite fluxes. After calculating the phase space density time evolution for the two storms and post-injection interval (March 31 - May 31, 1991), we compare results with SAMPEX measurements. A better match with SAMPEX measurements is obtained with a variable outer boundary, also with a Kp-dependent diffusion coefficient, and finally with an energy and L-dependent loss term (Summers et al., JGR, 2004), than with a time-independent diffusion coefficient and a simple Kp-parametrized loss rate and location of the plasmapause. Addition of a varying outer boundary which incorporates measured fluxes at geosynchronous orbit using L* has the biggest effect of the three parametrized variations studied. 1Vampola, A.L., 1996, The ESA Outer Zone Electron Model Update, Environment Modelling for Spaced-based Applications, ESA SP-392, ESTEC, Nordwijk, NL, pp. 151-158, W. Burke and T.-D. Guyenne, eds.

Effects of target fragmentation on evaluation of LET spectra from space radiations: implications for space radiation protection studies

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.; Shinn, J. L.; Badavi, F. F.; Badhwar, G. D.

1996-01-01

We present calculations of linear energy transfer (LET) spectra in low earth orbit from galactic cosmic rays and trapped protons using the HZETRN/BRYNTRN computer code. The emphasis of our calculations is on the analysis of the effects of secondary nuclei produced through target fragmentation in the spacecraft shield or detectors. Recent improvements in the HZETRN/BRYNTRN radiation transport computer code are described. Calculations show that at large values of LET (> 100 keV/micrometer) the LET spectra seen in free space and low earth orbit (LEO) are dominated by target fragments and not the primary nuclei. Although the evaluation of microdosimetric spectra is not considered here, calculations of LET spectra support that the large lineal energy (y) events are dominated by the target fragments. Finally, we discuss the situation for interplanetary exposures to galactic cosmic rays and show that current radiation transport codes predict that in the region of high LET values the LET spectra at significant shield depths (> 10 g/cm2 of Al) is greatly modified by target fragments. These results suggest that studies of track structure and biological response of space radiation should place emphasis on short tracks of medium charge fragments produced in the human body by high energy protons and neutrons.

Reliability and main findings of the FEES-Tensilon Test in patients with myasthenia gravis and dysphagia.

PubMed

Im, Sun; Suntrup-Krueger, Sonja; Colbow, Sigrid; Sauer, Sonja; Claus, Inga; Meuth, Sven G; Dziewas, Rainer; Warnecke, Tobias

2018-05-26

Diagnosis of pharyngeal dysphagia caused by myasthenia gravis (MG) based on clinical examination alone is often challenging. Flexible endoscopic evaluation of swallowing (FEES) combined with Tensilon (edrophonium) application, referred to as the FEES-Tensilon Test, was developed to improve diagnostic accuracy and to detect the main symptoms of pharyngeal dysphagia in MG. Here we investigated inter- and intra-rater reliability of the FEES-Tensilon Test and analyzed the main endoscopic findings. Four experienced raters reviewed a total of 20 FEES-Tensilon-Test videos in randomized order. Residue severity was graded at 4 different pharyngeal spaces before and after Tensilon administration. All interpretations were performed twice per rater, 4 weeks apart (a total of 160 scorings). Intra-rater test-retest reliability and inter-rater reliability levels were calculated. The most frequent FEES findings in MG patients before Tensilon application were prominent residues of semi solids spread all over the hypopharynx in varying locations. The reliability level in the interpretation of the FEES-Tensilon test was excellent regardless of the raters' profession or years of experience with FEES. All 4 raters showed high inter- and intra- reliability levels in interpreting the FEES-Tensilon Test based on residue clearance (kappa=0.922, 0.981). Degree of residue normalization in the vallecular space after Tensilon application showed the highest inter- and intra-rater reliability level (kappa=0.863, 0.957) followed by the epiglottis (kappa=0.813, 0.946) and pyriform sinuses (kappa=0.836, 0.929). Interpretation of the FEES-Tensilon Test based on residue severity and degree of Tensilon clearance, especially in the vallecular space, is consistent and reliable. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2014-12-09

We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.

Operational Concept for Flight Crews to Participate in Merging and Spacing of Aircraft

NASA Technical Reports Server (NTRS)

Baxley, Brian T.; Barmore, Bryan E.; Abbott, Terence S.; Capron, William R.

2006-01-01

The predicted tripling of air traffic within the next 15 years is expected to cause significant aircraft delays and create a major financial burden for the airline industry unless the capacity of the National Airspace System can be increased. One approach to improve throughput and reduce delay is to develop new ground tools, airborne tools, and procedures to reduce the variance of aircraft delivery to the airport, thereby providing an increase in runway throughput capacity and a reduction in arrival aircraft delay. The first phase of the Merging and Spacing Concept employs a ground based tool used by Air Traffic Control that creates an arrival time to the runway threshold based on the aircraft s current position and speed, then makes minor adjustments to that schedule to accommodate runway throughput constraints such as weather and wake vortex separation criteria. The Merging and Spacing Concept also employs arrival routing that begins at an en route metering fix at altitude and continues to the runway threshold with defined lateral, vertical, and velocity criteria. This allows the desired spacing interval between aircraft at the runway to be translated back in time and space to the metering fix. The tool then calculates a specific speed for each aircraft to fly while enroute to the metering fix based on the adjusted land timing for that aircraft. This speed is data-linked to the crew who fly this speed, causing the aircraft to arrive at the metering fix with the assigned spacing interval behind the previous aircraft in the landing sequence. The second phase of the Merging and Spacing Concept increases the timing precision of the aircraft delivery to the runway threshold by having flight crews using an airborne system make minor speed changes during enroute, descent, and arrival phases of flight. These speed changes are based on broadcast aircraft state data to determine the difference between the actual and assigned time interval between the aircraft pair. The airborne software then calculates a speed adjustment to null that difference over the remaining flight trajectory. Follow-on phases still under development will expand the concept to all types of aircraft, arriving from any direction, merging at different fixes and altitudes, and to any airport. This paper describes the implementation phases of the Merging and Spacing Concept, and provides high-level results of research conducted to date.

Large-scale quantum transport calculations for electronic devices with over ten thousand atoms

NASA Astrophysics Data System (ADS)

Lu, Wenchang; Lu, Yan; Xiao, Zhongcan; Hodak, Miro; Briggs, Emil; Bernholc, Jerry

The non-equilibrium Green's function method (NEGF) has been implemented in our massively parallel DFT software, the real space multigrid (RMG) code suite. Our implementation employs multi-level parallelization strategies and fully utilizes both multi-core CPUs and GPU accelerators. Since the cost of the calculations increases dramatically with the number of orbitals, an optimal basis set is crucial for including a large number of atoms in the ``active device'' part of the simulations. In our implementation, the localized orbitals are separately optimized for each principal layer of the device region, in order to obtain an accurate and optimal basis set. As a large example, we calculated the transmission characteristics of a Si nanowire p-n junction. The nanowire is along (110) direction in order to minimize the number dangling bonds that are saturated by H atoms. Its diameter is 3 nm. The length of 24 nm is necessary because of the long-range screening length in Si. Our calculations clearly show the I-V characteristics of a diode, i.e., the current increases exponentially with forward bias and is near zero with backward bias. Other examples will also be presented, including three-terminal transistors and large sensor structures.

Stability, Elastic Properties, and Deformation of LiBN2: A Potential High-Energy Material.

PubMed

Zhu, Chunye; Zhu, Wenjun; Yang, Yanqiang

2018-05-15

Searching for high-energy-density materials is of great interest in scientific research and for industrial applications. Using an unbiased structure prediction method and first-principles calculations, we investigated the phase stability of LiBN 2 from 0 to100 GPa. Two new structures with space groups P4̅2 1 m and Pnma were discovered. The theoretical calculations revealed that Pnma LiBN 2 is stable with respect to a mixture of 1 / 3 Li 3 N, BN, and 1 / 3 N 2 above 22 GPa. The electronic band structure revealed that Pnma LiBN 2 has an indirect band gap of 2.3 eV, which shows a nonmetallic feature. The Pnma phase has a high calculated bulk modulus and shear modulus, indicating its incompressible nature. The microscopic mechanism of the structural deformation was demonstrated by ideal tensile shear strength calculations. It is worth mentioning that Pnma LiBN 2 is dynamically stable under ambient conditions. The decomposition of this phase is exothermic, releasing an energy of approximately 1.23 kJ/g at the PBE level. The results provide new thoughts for designing and synthesizing novel high-energy compounds in ternary systems.

Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions.

PubMed

Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

2013-11-21

High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U(4+). In addition to the ground state, this study also reports the polarizability data for the first two excited states of U(3+/4+), Np(3+/4+), and Pu(3+/4+) ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

Development of highly accurate approximate scheme for computing the charge transfer integral

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

Pershin, Anton; Szalay, Péter G.

The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, itmore » was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the “exact” scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the “exact” calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.« less

Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model

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

Kidon, Lyran; The Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978; Wilner, Eli Y.

2015-12-21

The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima–Zwanzig–Mori time-convolution (TC) and the other on the Tokuyama–Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called “memory kernel” or “generator,” going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operatormore » in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green’s function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.« less

Characterization of heterocyclic rings through quantum chemical topology.

PubMed

Griffiths, Mark Z; Popelier, Paul L A

2013-07-22

Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of π-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of π-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.

Alcohol availability and neighborhood characteristics in Los Angeles, California and southern Louisiana.

PubMed

Bluthenthal, Ricky N; Cohen, Deborah A; Farley, Thomas A; Scribner, Richard; Beighley, Christopher; Schonlau, Matthias; Robinson, Paul L

2008-03-01

The objective of this study was to examine the associations between alcohol availability types and community characteristics in randomly selected census tracts in Southern California and Southeastern Louisiana. Outlet shelf space and price by beverage type was collected from all off-sale alcohol outlets in 189 census tracts by trained research personnel. Three aspects of alcohol availability at the census tract level were considered--outlets per roadway mile, shelf space, and least price by beverage type. Using multivariate analyses, we examined the associations between census tract socioeconomic and demographic characteristics and alcohol availability types. Fifteen measures of alcohol availability were calculated-total shelf space and shelf space by beverage types (beer, malt liquor, and distilled spirits); outlets per roadway mile, per tract, and per capita; and least price by beverage type (including wine). In multivariate analyses controlling for state, male unemployment rate was inversely associated with total shelf space (p = 0.03) and distilled spirit shelf space (p = 0.05). Malt liquor shelf space was inversely associated with percent White (p = 0.02). Outlets per roadway mile was positively associated with household poverty (p < 0.0001), whereas percent African American was inversely associated with outlets per roadway mile (p = 0.03). Beverage-specific least prices were not associated with any socioeconomic or demographic community characteristics. Alcohol availability types, but not least price, were associated with some community characteristics. More research exploring how alcohol availability types vary by community and their relationship to alcohol-related harms should be conducted.

Improved Ground Hydrology Calculations for Global Climate Models (GCMs): Soil Water Movement and Evapotranspiration.

NASA Astrophysics Data System (ADS)

Abramopoulos, F.; Rosenzweig, C.; Choudhury, B.

1988-09-01

A physically based ground hydrology model is developed to improve the land-surface sensible and latent heat calculations in global climate models (GCMs). The processes of transpiration, evaporation from intercepted precipitation and dew, evaporation from bare soil, infiltration, soil water flow, and runoff are explicitly included in the model. The amount of detail in the hydrologic calculations is restricted to a level appropriate for use in a GCM, but each of the aforementioned processes is modeled on the basis of the underlying physical principles. Data from the Goddard Institute for Space Studies (GISS) GCM are used as inputs for off-line tests of the ground hydrology model in four 8° × 10° regions (Brazil, Sahel, Sahara, and India). Soil and vegetation input parameters are calculated as area-weighted means over the 8° × 10° gridhox. This compositing procedure is tested by comparing resulting hydrological quantities to ground hydrology model calculations performed on the 1° × 1° cells which comprise the 8° × 10° gridbox. Results show that the compositing procedure works well except in the Sahel where lower soil water levels and a heterogeneous land surface produce more variability in hydrological quantities, indicating that a resolution better than 8° × 10° is needed for that region. Modeled annual and diurnal hydrological cycles compare well with observations for Brazil, where real world data are available. The sensitivity of the ground hydrology model to several of its input parameters was tested; it was found to be most sensitive to the fraction of land covered by vegetation and least sensitive to the soil hydraulic conductivity and matric potential.

Validation of the CME Geomagnetic Forecast Alerts Under the COMESEP Alert System

NASA Astrophysics Data System (ADS)

Dumbović, Mateja; Srivastava, Nandita; Rao, Yamini K.; Vršnak, Bojan; Devos, Andy; Rodriguez, Luciano

2017-08-01

Under the European Union 7th Framework Programme (EU FP7) project Coronal Mass Ejections and Solar Energetic Particles (COMESEP, http://comesep.aeronomy.be), an automated space weather alert system has been developed to forecast solar energetic particles (SEP) and coronal mass ejection (CME) risk levels at Earth. The COMESEP alert system uses the automated detection tool called Computer Aided CME Tracking (CACTus) to detect potentially threatening CMEs, a drag-based model (DBM) to predict their arrival, and a CME geoeffectiveness tool (CGFT) to predict their geomagnetic impact. Whenever CACTus detects a halo or partial halo CME and issues an alert, the DBM calculates its arrival time at Earth and the CGFT calculates its geomagnetic risk level. The geomagnetic risk level is calculated based on an estimation of the CME arrival probability and its likely geoeffectiveness, as well as an estimate of the geomagnetic storm duration. We present the evaluation of the CME risk level forecast with the COMESEP alert system based on a study of geoeffective CMEs observed during 2014. The validation of the forecast tool is made by comparing the forecasts with observations. In addition, we test the success rate of the automatic forecasts (without human intervention) against the forecasts with human intervention using advanced versions of the DBM and CGFT (independent tools available at the Hvar Observatory website, http://oh.geof.unizg.hr). The results indicate that the success rate of the forecast in its current form is unacceptably low for a realistic operation system. Human intervention improves the forecast, but the false-alarm rate remains unacceptably high. We discuss these results and their implications for possible improvement of the COMESEP alert system.

Evaluating methods for estimating space-time paths of individuals in calculating long-term personal exposure to air pollution

NASA Astrophysics Data System (ADS)

Schmitz, Oliver; Soenario, Ivan; Vaartjes, Ilonca; Strak, Maciek; Hoek, Gerard; Brunekreef, Bert; Dijst, Martin; Karssenberg, Derek

2016-04-01

Air pollution is one of the major concerns for human health. Associations between air pollution and health are often calculated using long-term (i.e. years to decades) information on personal exposure for each individual in a cohort. Personal exposure is the air pollution aggregated along the space-time path visited by an individual. As air pollution may vary considerably in space and time, for instance due to motorised traffic, the estimation of the spatio-temporal location of a persons' space-time path is important to identify the personal exposure. However, long term exposure is mostly calculated using the air pollution concentration at the x, y location of someone's home which does not consider that individuals are mobile (commuting, recreation, relocation). This assumption is often made as it is a major challenge to estimate space-time paths for all individuals in large cohorts, mostly because limited information on mobility of individuals is available. We address this issue by evaluating multiple approaches for the calculation of space-time paths, thereby estimating the personal exposure along these space-time paths with hyper resolution air pollution maps at national scale. This allows us to evaluate the effect of the space-time path and resulting personal exposure. Air pollution (e.g. NO2, PM10) was mapped for the entire Netherlands at a resolution of 5×5 m2 using the land use regression models developed in the European Study of Cohorts for Air Pollution Effects (ESCAPE, http://escapeproject.eu/) and the open source software PCRaster (http://www.pcraster.eu). The models use predictor variables like population density, land use, and traffic related data sets, and are able to model spatial variation and within-city variability of annual average concentration values. We approximated space-time paths for all individuals in a cohort using various aggregations, including those representing space-time paths as the outline of a persons' home or associated parcel of land, the 4 digit postal code area or neighbourhood of a persons' home, circular areas around the home, and spatial probability distributions of space-time paths during commuting. Personal exposure was estimated by averaging concentrations over these space-time paths, for each individual in a cohort. Preliminary results show considerable differences of a persons' exposure using these various approaches of space-time path aggregation, presumably because air pollution shows large variation over short distances.

Crystal-field energy level analysis for Nd(3+) ions at the low symmetry C(1) site in [Nd(hfa)(4)(H(2)O)](N(C(2)H(5))(4)) single crystals.

PubMed

Mech, Agnieszka; Gajek, Zbigniew; Karbowiak, Mirosław; Rudowicz, Czesław

2008-09-24

Optical absorption measurements of Nd(3+) ions in single crystals of [Nd(hfa)(4)(H(2)O)](N(C(2)H(5))(4)) (hfa = hexafluoroacetyloacetonate), denoted Nd(hfa) for short, have been carried out at 4.2 and 298 K. This compound crystallizes in the monoclinic system (space group P 2(1)/n). Each Nd ion is coordinated to eight oxygen atoms that originate from the hexafluoroacetylacetonate ligands and one oxygen atom from the water molecule. A total of 85 experimental crystal-field (CF) energy levels arising from the Nd(3+) (4f(3)) electronic configuration were identified in the optical spectra and assigned. A three-step CF analysis was carried out in terms of a parametric Hamiltonian for the actual C(1) symmetry at the Nd(3+) ion sites. In the first step, a total of 27 CF parameters (CFPs) in the Wybourne notation B(kq), admissible by group theory, were determined in a preliminary fitting constrained by the angular overlap model predictions. The resulting CFP set was reduced to 24 specific independent CFPs using appropriate standardization transformations. Optimizations of the second-rank CFPs and extended scanning of the parameter space were employed in the second step to improve reliability of the CFP sets, which is rather a difficult task in the case of no site symmetry. Finally, seven free-ion parameters and 24 CFPs were freely varied, yielding an rms deviation between the calculated energy levels and the 85 observed ones of 11.1 cm(-1). Our approach also allows prediction of the energy levels of Nd(3+) ions that are hidden in the spectral range overlapping with strong ligand absorption, which is essential for understanding the inter-ionic energy transfer. The orientation of the axis system associated with the fitted CF parameters w.r.t. the crystallographic axes is established. The procedure adopted in our calculations may be considered as a general framework for analysis of CF levels of lanthanide ions at low (triclinic) symmetry sites.

Crystal-field energy level analysis for Nd3+ ions at the low symmetry C1 site in [Nd(hfa)4(H2O)](N(C2H5)4) single crystals

NASA Astrophysics Data System (ADS)

Mech, Agnieszka; Gajek, Zbigniew; Karbowiak, Mirosław; Rudowicz, Czesław

2008-09-01

Optical absorption measurements of Nd3+ ions in single crystals of [Nd(hfa)4(H2O)](N(C2H5)4) (hfa = hexafluoroacetyloacetonate), denoted Nd(hfa) for short, have been carried out at 4.2 and 298 K. This compound crystallizes in the monoclinic system (space group P 21/n). Each Nd ion is coordinated to eight oxygen atoms that originate from the hexafluoroacetylacetonate ligands and one oxygen atom from the water molecule. A total of 85 experimental crystal-field (CF) energy levels arising from the Nd3+ (4f3) electronic configuration were identified in the optical spectra and assigned. A three-step CF analysis was carried out in terms of a parametric Hamiltonian for the actual C1 symmetry at the Nd3+ ion sites. In the first step, a total of 27 CF parameters (CFPs) in the Wybourne notation Bkq, admissible by group theory, were determined in a preliminary fitting constrained by the angular overlap model predictions. The resulting CFP set was reduced to 24 specific independent CFPs using appropriate standardization transformations. Optimizations of the second-rank CFPs and extended scanning of the parameter space were employed in the second step to improve reliability of the CFP sets, which is rather a difficult task in the case of no site symmetry. Finally, seven free-ion parameters and 24 CFPs were freely varied, yielding an rms deviation between the calculated energy levels and the 85 observed ones of 11.1 cm-1. Our approach also allows prediction of the energy levels of Nd3+ ions that are hidden in the spectral range overlapping with strong ligand absorption, which is essential for understanding the inter-ionic energy transfer. The orientation of the axis system associated with the fitted CF parameters w.r.t. the crystallographic axes is established. The procedure adopted in our calculations may be considered as a general framework for analysis of CF levels of lanthanide ions at low (triclinic) symmetry sites.

Effect of Melt Convection at Various Gravity Levels and Orientations on the Forces Acting on a Large Spherical Particle in the Vicinity of a Solidification Interface

NASA Technical Reports Server (NTRS)

Bune, Andris V.; Sen, Subhayu; Mukherjee, Sundeep; Catalina, Adrian; Stefanescu, Doru M.

2000-01-01

Numerical modeling was Undertaken to analyze the influence of both radial and axial thermal gradients on convection patterns and velocities claiming solidification of pure Al and an Al-4 wt% Cu alloy. The objective of the numerical task was to predict the influence of convective velocity on an insoluble particle near a solid/liquid (s/l) interface. These predictions were then be used to define the minimum gravity level (q) required to investigate the fundamental physics of interactions between a particle and a s/l interface. This is an ongoing NASA founded flight experiment entitled "particle engulfment and pushing by solidifying interfaces (PEP)". Steady-state calculations were performed for different gravity levels and orientations with respect to the gravity vector The furnace configuration used in this analysis is the quench module insert (QMI-1) proposed for the Material Science Research Facility (MSRF) on board the International Space Station (ISS). The general model of binary alloy solidification was based on the finite element code FIDAP. At a low g level of 10(exp -4) g(sub o) (g(sub o) = 9.8 m/square s) maximum melt convection was obtained for an orientation of 90 deg. Calculations showed that even for this worst case orientation the dominant forces acting on the particle are the fundamental drag and interfacial forces.

Toward a standardized structural-functional group connectome in MNI space.

PubMed

Horn, Andreas; Blankenburg, Felix

2016-01-01

The analysis of the structural architecture of the human brain in terms of connectivity between its subregions has provided profound insights into its underlying functional organization and has coined the concept of the "connectome", a structural description of the elements forming the human brain and the connections among them. Here, as a proof of concept, we introduce a novel group connectome in standard space based on a large sample of 169 subjects from the Enhanced Nathan Kline Institute-Rockland Sample (eNKI-RS). Whole brain structural connectomes of each subject were estimated with a global tracking approach, and the resulting fiber tracts were warped into standard stereotactic (MNI) space using DARTEL. Employing this group connectome, the results of published tracking studies (i.e., the JHU white matter and Oxford thalamic connectivity atlas) could be largely reproduced directly within MNI space. In a second analysis, a study that examined structural connectivity between regions of a functional network, namely the default mode network, was reproduced. Voxel-wise structural centrality was then calculated and compared to others' findings. Furthermore, including additional resting-state fMRI data from the same subjects, structural and functional connectivity matrices between approximately forty thousand nodes of the brain were calculated. This was done to estimate structure-function agreement indices of voxel-wise whole brain connectivity. Taken together, the combination of a novel whole brain fiber tracking approach and an advanced normalization method led to a group connectome that allowed (at least heuristically) performing fiber tracking directly within MNI space. Such an approach may be used for various purposes like the analysis of structural connectivity and modeling experiments that aim at studying the structure-function relationship of the human connectome. Moreover, it may even represent a first step toward a standard DTI template of the human brain in stereotactic space. The standardized group connectome might thus be a promising new resource to better understand and further analyze the anatomical architecture of the human brain on a population level. Copyright © 2015 Elsevier Inc. All rights reserved.

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

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

None, None

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE PAGES

None, None

2016-11-21

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

The photon-plasmon transitions and diagnostics of the space plasma turbulence

NASA Astrophysics Data System (ADS)

Glushkov, Alexander; Glushkov, Alexander; Khetselius, Olga

We present a new approach to treating the space plasma turbulence, based on using to make diagnostic data regarding the photon-plasmon transitions. The theoretical definition of characteristics for these transitions is caried out within consistent theoretical approach, based on the Gell-Mann and Low formalism (energy approach in QED theory).We apply it to calculation of such transitions (Ps) with emission of photon and Langmuir quanta. It is well known that the hfs states of positronium Ps Ps differ in spin S, life time t and mode of annihilation. As a rule, probabilities of the cascade radiation transitions are more than the annihilation probability. The ortho-Ps atom has a metastable state 23s1 and probability of two-photon radiation transition from this state into 13s1 state (1.8•10(-3) 1/s) is significantly less than probability of the three-photon annihilation directly from 23s1level 8.9•10(5) s(-1), i.e. it is usually supposed that the ortho-Ps annihilates from 23s1state. Another situation may take place in plasma, where it is arisen the competition process of destruction of the metastable level - the photonplasmon transition 23s1-13s1with emission of photon and Langmuir quanta. In this paper we carried out the calculation of the probability of the Ps photon-plasmon transition and propose tu use it for diagnostics of the space plasma (dusty one etc.).Standard S-matrix calculation with using an expression for tensor of dielectric permeability of the isotropic space plasma and dispersion relationships for transverse and Langmuir waves [3] allows getting the corresponding probability P(ph-pl). Numerical value of P(ph-pl) is 5.2•10(6)•UL(s-1), where UL is density of the Langmuir waves energy. Our value is correlated with estimate, available in literature [3]: P(phpl)= 6•10(6)•UL (s-1). Comparison of the obtained probability with the life time t(3) allows getting the condition of predominance of the photon-plasmon transition over three-photon annihilation. It is demonstrated how the considered transition may control the population of 23s1 level and search of the long-lived Ps state that is further used for diagnostics of the space plasma turbulence. At last the experimental realization of the indicated methodics is discussed. References: 1. L.N.Ivanov, V.S.Letokhov, Com.Mod.Phys.D: At.Mol.Phys. 4,169 (1985); A.V.Glushkov, L.N.Ivanov, Phys.Lett.A,170, 36 (1992); Preprint of Institute for Specteroscopy of RAS, N AS-2, Troitsk (1992); L.N.Ivanov,E.P.Ivanova, L.V.Knight, Phys.Rev.A 48 4365 (1993); A.V.Glushkov,E.P.Ivanova, J.Quant.Spectr.Rad.Tr.(US) 36,127 (1986); 2. A.V.Glushkov,S.V.Malin etal, Bound Vol. Paris-Meudon Observ.,1995; J.Techn.Phys. 38 211, 219 (1997); In: New projects and new lines of research in nuclear physics. Eds. G.Fazio and F.Hanappe, Singapore : World Scientific.-2003.- P.242-250 ; Int.J.Quant.Chem. 99, 889 (2004); 104, 512 (2005). 3. V.I.Gol'dansky, Physical Chemistry of Positron and Positronium.-N.-Y., 1976;S.A.Kaplan, V.N.Tsytoivich, Plasma astrophysics.-Moscow, 1987; V.I.Gol'dansky, V.S.Letokhov, JETP 67, 533 (1974).

Threshold of transverse mode coupling instability with arbitrary space charge

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

Balbekov, V.

The threshold of the transverse mode coupling instability is calculated in framework of the square well model at arbitrary value of space charge tune shift. A new method of calculation is developed beyond the traditional expansion technique. The square, resistive, and exponential wakes are investigated. It is shown that the instability threshold goes up indefinitely when the tune shift increases. Finally, a comparison with conventional case of the parabolic potential well is performed.

Threshold of transverse mode coupling instability with arbitrary space charge

DOE PAGES

Balbekov, V.

2017-11-30

The threshold of the transverse mode coupling instability is calculated in framework of the square well model at arbitrary value of space charge tune shift. A new method of calculation is developed beyond the traditional expansion technique. The square, resistive, and exponential wakes are investigated. It is shown that the instability threshold goes up indefinitely when the tune shift increases. Finally, a comparison with conventional case of the parabolic potential well is performed.

Research on capability of detecting ballistic missile by near space infrared system

NASA Astrophysics Data System (ADS)

Lu, Li; Sheng, Wen; Jiang, Wei; Jiang, Feng

2018-01-01

The infrared detection technology of ballistic missile based on near space platform can effectively make up the shortcomings of high-cost of traditional early warning satellites and the limited earth curvature of ground-based early warning radar. In terms of target detection capability, aiming at the problem that the formula of the action distance based on contrast performance ignores the background emissivity in the calculation process and the formula is only valid for the monochromatic light, an improved formula of the detecting range based on contrast performance is proposed. The near space infrared imaging system parameters are introduced, the expression of the contrastive action distance formula based on the target detection of the near space platform is deduced. The detection range of the near space infrared system for the booster stage ballistic missile skin, the tail nozzle and the tail flame is calculated. The simulation results show that the near-space infrared system has the best effect on the detection of tail-flame radiation.

Measuring space radiation shielding effectiveness

NASA Astrophysics Data System (ADS)

Bahadori, Amir; Semones, Edward; Ewert, Michael; Broyan, James; Walker, Steven

2017-09-01

Passive radiation shielding is one strategy to mitigate the problem of space radiation exposure. While space vehicles are constructed largely of aluminum, polyethylene has been demonstrated to have superior shielding characteristics for both galactic cosmic rays and solar particle events due to the high hydrogen content. A method to calculate the shielding effectiveness of a material relative to reference material from Bragg peak measurements performed using energetic heavy charged particles is described. Using accelerated alpha particles at the National Aeronautics and Space Administration Space Radiation Laboratory at Brookhaven National Laboratory, the method is applied to sample tiles from the Heat Melt Compactor, which were created by melting material from a simulated astronaut waste stream, consisting of materials such as trash and unconsumed food. The shielding effectiveness calculated from measurements of the Heat Melt Compactor sample tiles is about 10% less than the shielding effectiveness of polyethylene. Shielding material produced from the astronaut waste stream in the form of Heat Melt Compactor tiles is therefore found to be an attractive solution for protection against space radiation.

Spectral scattering characteristics of space target in near-UV to visible bands.

PubMed

Bai, Lu; Wu, Zhensen; Cao, Yunhua; Huang, Xun

2014-04-07

In this study, the spectral scattering characteristics of a space target are calculated in the near-UV to visible bands on the basis of measured data of spectral hemispheric reflectivity in the upper half space. Further, the bidirectional reflection distribution function (BRDF) model proposed by Davies is modified to describe the light scattering properties of a target surface. This modification aims to improve the characteristics identifying ability for different space targets. By using this modified Davies spectrum BRDF model, the spectral scattering characteristics of each subsurface can be obtained. A mathematical model of spectral scattering properties of the space target is built by summing all the contributing surface grid reflection scattering components, considering the impact of surface shadow effect.Moreover, the spectral scattering characteristics of the space target calculated with both the traditional and modified Davies BRDF models are compared. The results show that in the fixed and modified cases, the hemispheric reflectivity significantly affects the spectral scattering irradiance of the target.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Heat transfer measurements for Stirling machine cylinders

NASA Technical Reports Server (NTRS)

Kornhauser, Alan A.; Kafka, B. C.; Finkbeiner, D. L.; Cantelmi, F. C.

1994-01-01

The primary purpose of this study was to measure the effects of inflow-produced heat turbulence on heat transfer in Stirling machine cylinders. A secondary purpose was to provide new experimental information on heat transfer in gas springs without inflow. The apparatus for the experiment consisted of a varying-volume piston-cylinder space connected to a fixed volume space by an orifice. The orifice size could be varied to adjust the level of inflow-produced turbulence, or the orifice plate could be removed completely so as to merge the two spaces into a single gas spring space. Speed, cycle mean pressure, overall volume ratio, and varying volume space clearance ratio could also be adjusted. Volume, pressure in both spaces, and local heat flux at two locations were measured. The pressure and volume measurements were used to calculate area averaged heat flux, heat transfer hysteresis loss, and other heat transfer-related effects. Experiments in the one space arrangement extended the range of previous gas spring tests to lower volume ratio and higher nondimensional speed. The tests corroborated previous results and showed that analytic models for heat transfer and loss based on volume ratio approaching 1 were valid for volume ratios ranging from 1 to 2, a range covering most gas springs in Stirling machines. Data from experiments in the two space arrangement were first analyzed based on lumping the two spaces together and examining total loss and averaged heat transfer as a function of overall nondimensional parameter. Heat transfer and loss were found to be significantly increased by inflow-produced turbulence. These increases could be modeled by appropriate adjustment of empirical coefficients in an existing semi-analytic model. An attempt was made to use an inverse, parameter optimization procedure to find the heat transfer in each of the two spaces. This procedure was successful in retrieving this information from simulated pressure-volume data with artificially generated noise, but it failed with the actual experimental data. This is evidence that the models used in the parameter optimization procedure (and to generate the simulated data) were not correct. Data from the surface heat flux sensors indicated that the primary shortcoming of these models was that they assumed turbulence levels to be constant over the cycle. Sensor data in the varying volume space showed a large increase in heat flux, probably due to turbulence, during the expansion stroke.

Electromagnetic Dissociation Cross Sections using Weisskopf-Ewing Theory

NASA Technical Reports Server (NTRS)

Adamczyk, Anne M.; Norbury, John W.

2011-01-01

It is important that accurate estimates of crew exposure to radiation are obtained for future long-term space missions. Presently, several space radiation transport codes exist to predict the radiation environment, all of which take as input particle interaction cross sections that describe the nuclear interactions between the particles and the shielding material. The space radiation transport code HZETRN uses the nuclear fragmentation model NUCFRG2 to calculate Electromagnetic Dissociation (EMD) cross sections. Currently, NUCFRG2 employs energy independent branching ratios to calculate these cross sections. Using Weisskopf-Ewing (WE) theory to calculate branching ratios, however, is more advantageous than the method currently employed in NUCFRG2. The WE theory can calculate not only neutron and proton emission, as in the energy independent branching ratio formalism used in NUCFRG2, but also deuteron, triton, helion, and alpha particle emission. These particles can contribute significantly to total exposure estimates. In this work, photonuclear cross sections are calculated using WE theory and the energy independent branching ratios used in NUCFRG2 and then compared to experimental data. It is found that the WE theory gives comparable, but mainly better agreement with data than the energy independent branching ratio. Furthermore, EMD cross sections for single neutron, proton, and alpha particle removal are calculated using WE theory and an energy independent branching ratio used in NUCFRG2 and compared to experimental data.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

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

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations

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

Yang, Xiu; Lei, Huan; Gao, Peiyuan

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a method for quantifying this uncertainty in solvation energies using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many moremore » types of atomic charges; therefore, construction of surrogate models for the charge parameter space required compressed sensing combined with an iterative rotation method to enhance problem sparsity. We present results for the uncertainty in small molecule solvation energies based on these approaches. Additionally, we explore the correlation between uncertainties due to radii and charges which motivates the need for future work in uncertainty quantification methods for high-dimensional parameter spaces.« less

An analytic linear accelerator source model for GPU-based Monte Carlo dose calculations.

PubMed

Tian, Zhen; Li, Yongbao; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun

2015-10-21

Recently, there has been a lot of research interest in developing fast Monte Carlo (MC) dose calculation methods on graphics processing unit (GPU) platforms. A good linear accelerator (linac) source model is critical for both accuracy and efficiency considerations. In principle, an analytical source model should be more preferred for GPU-based MC dose engines than a phase-space file-based model, in that data loading and CPU-GPU data transfer can be avoided. In this paper, we presented an analytical field-independent source model specifically developed for GPU-based MC dose calculations, associated with a GPU-friendly sampling scheme. A key concept called phase-space-ring (PSR) was proposed. Each PSR contained a group of particles that were of the same type, close in energy and reside in a narrow ring on the phase-space plane located just above the upper jaws. The model parameterized the probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. Models of one 2D Gaussian distribution or multiple Gaussian components were employed to represent the particle direction distributions of these PSRs. A method was developed to analyze a reference phase-space file and derive corresponding model parameters. To efficiently use our model in MC dose calculations on GPU, we proposed a GPU-friendly sampling strategy, which ensured that the particles sampled and transported simultaneously are of the same type and close in energy to alleviate GPU thread divergences. To test the accuracy of our model, dose distributions of a set of open fields in a water phantom were calculated using our source model and compared to those calculated using the reference phase-space files. For the high dose gradient regions, the average distance-to-agreement (DTA) was within 1 mm and the maximum DTA within 2 mm. For relatively low dose gradient regions, the root-mean-square (RMS) dose difference was within 1.1% and the maximum dose difference within 1.7%. The maximum relative difference of output factors was within 0.5%. Over 98.5% passing rate was achieved in 3D gamma-index tests with 2%/2 mm criteria in both an IMRT prostate patient case and a head-and-neck case. These results demonstrated the efficacy of our model in terms of accurately representing a reference phase-space file. We have also tested the efficiency gain of our source model over our previously developed phase-space-let file source model. The overall efficiency of dose calculation was found to be improved by ~1.3-2.2 times in water and patient cases using our analytical model.

Are English-language pedometer instructions readable?

PubMed

Wallace, Lorraine S; Bielak, Kenneth; Linn, Brian

2010-05-01

We evaluated readability and related features of English-language instructions accompanying pedometers, including reading grade level, layout/formatting characteristics, and emphasis of key points. We identified 15 pedometers currently available for purchase in the US. Reading grade level was calculated using Flesch-Kinkaid (FK) and SMOG formulas. Text point size was measured with a C-Thru Ruler. Page and illustration dimensions were measured to the nearest millimeter (mm) with a standard ruler. Layout features were evaluated using the criteria from the User-Friendliness Tool. FK scores ranged from 8th to 11th grade, while SMOG scores ranged from 8th to 12th grade. Text point size averaged 6.9 +/- 1.9 (range = 4-11). Instructions averaged 8.7 +/- 9.0 (range = 0-36) illustrations, most about the size of a US quarter. While many instructions avoided use of specialty fonts (n = 12; 80.0%), most used a minimal amount of white space. Just 4 (26.7%) sets of instructions highlighted the target goal of 10,000 steps-per-day. Pedometer instructions should be revised to meet the recommended 6th grade reading level. Paper size instructions are printed on should be enlarged, thereby allowing for larger text and illustrations, and additional white space. Recommended number of steps per day and proper pedometer positioning should also be predominantly highlighted.

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

PubMed

Besley, Nicholas A

2016-10-11

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

Solar cell radiation handbook

NASA Technical Reports Server (NTRS)

Tada, H. Y.; Carter, J. R., Jr.; Anspaugh, B. E.; Downing, R. G.

1982-01-01

The handbook to predict the degradation of solar cell electrical performance in any given space radiation environment is presented. Solar cell theory, cell manufacturing and how they are modeled mathematically are described. The interaction of energetic charged particles radiation with solar cells is discussed and the concept of 1 MeV equivalent electron fluence is introduced. The space radiation environment is described and methods of calculating equivalent fluences for the space environment are developed. A computer program was written to perform the equivalent fluence calculations and a FORTRAN listing of the program is included. Data detailing the degradation of solar cell electrical parameters as a function of 1 MeV electron fluence are presented.

KINETIC-J: A computational kernel for solving the linearized Vlasov equation applied to calculations of the kinetic, configuration space plasma current for time harmonic wave electric fields

NASA Astrophysics Data System (ADS)

Green, David L.; Berry, Lee A.; Simpson, Adam B.; Younkin, Timothy R.

2018-04-01

We present the KINETIC-J code, a computational kernel for evaluating the linearized Vlasov equation with application to calculating the kinetic plasma response (current) to an applied time harmonic wave electric field. This code addresses the need for a configuration space evaluation of the plasma current to enable kinetic full-wave solvers for waves in hot plasmas to move beyond the limitations of the traditional Fourier spectral methods. We benchmark the kernel via comparison with the standard k →-space forms of the hot plasma conductivity tensor.

Solid rocket booster thermal radiation model, volume 1

NASA Technical Reports Server (NTRS)

Watson, G. H.; Lee, A. L.

1976-01-01

A solid rocket booster (SRB) thermal radiation model, capable of defining the influence of the plume flowfield structure on the magnitude and distribution of thermal radiation leaving the plume, was prepared and documented. Radiant heating rates may be calculated for a single SRB plume or for the dual SRB plumes astride the space shuttle. The plumes may be gimbaled in the yaw and pitch planes. Space shuttle surface geometries are simulated with combinations of quadric surfaces. The effect of surface shading is included. The computer program also has the capability to calculate view factors between the SRB plumes and space shuttle surfaces as well as surface-to-surface view factors.

A Parametric Assessment of the Mission Applicability of Thin-film Solar Arrays

NASA Technical Reports Server (NTRS)

Hoffman, David J.

2002-01-01

Results are presented from a parametric assessment of the applicability and spacecraft-level impacts of very lightweight thin-film solar arrays with relatively large deployed areas for representative space missions. The most and least attractive features of thin-film solar arrays are briefly discussed. A calculation is then presented illustrating that from a solar array alone mass perspective, larger arrays with less efficient but lighter thin-film solar cells can weigh less than smaller arrays with more efficient but heavier crystalline cells. However, a spacecraft-level systems assessment must take into account the additional mass associated with solar array deployed area: the propellant needed to desaturate the momentum accumulated from area-related disturbance torques and to perform aerodynamic drag makeup reboost. The results for such an assessment are presented for a representative low Earth orbit (LEO) mission, as a function of altitude and mission life, and a geostationary Earth orbit (GEO) mission. Discussion of the results includes a list of specific mission types most likely to benefit from using thin-film arrays. The presentation concludes with a list of issues to be addressed prior to use of thin-film solar arrays in space and the observation that with their unique characteristics, very lightweight arrays using efficient, thin film cells on flexible substrates may become the best array option for a subset of Earth orbiting and deep space missions.

Deformed shell model results for neutrinoless positron double beta decay of nuclei in the A = 60-90 region

NASA Astrophysics Data System (ADS)

Sahu, R.; Srivastava, P. C.; Kota, V. K. B.

2013-09-01

Nuclear transition matrix elements (NTME) for neutrinoless positron double beta decay (0νβ+β+ and 0νβ+EC) of 64Zn, 74Se, 78Kr and 84Sr nuclei, which are in the A = 60-90 region, are calculated within the framework of the deformed shell model (DSM) based on Hartree-Fock states. For 64Zn, GXPF1A interaction in 1f7/2, 2p3/2, 1f5/2 and 2p1/2 space with 40Ca as the core is employed. Similarly for 74Se, 78Kr and 84Sr nuclei, 56Ni is taken as the inert core employing a modified Kuo interaction in 2p3/2, 1f5/2, 2p1/2 and 1g9/2 space. After ensuring that the DSM gives a good description of the spectroscopic properties of low-lying levels in the four nuclei considered, the NTME are calculated. The half-lives deduced with these NTME, assuming the neutrino mass is 1 eV, are smallest for 78Kr with the half-life for β+EC decay being ˜1027 yr. For all others, the half-lives are in the range of ˜1028-1029 yr.

A model for calculating the vertical distribution of the atmospheric electric potential in the exchange layer in a maritime clean atmosphere

NASA Astrophysics Data System (ADS)

Kulkarni, M. N.; Kamra, A. K.

2012-11-01

A theoretical model is developed for calculating the vertical distribution of atmospheric electric potential in exchange layer of maritime clean atmosphere. The transport of space charge in electrode layer acts as a convective generator in this model and plays a major role in determining potential distribution in vertical. Eddy diffusion is the main mechanism responsible for the distribution of space charge in vertical. Our results show that potential at a particular level increases with increase in the strength of eddy diffusion under similar conditions. A method is suggested to estimate columnar resistance, the ionospheric potential and the vertical atmospheric electric potential distribution in exchange layer from measurements of total air-earth current density and surface electric field made over oceans. The results are validated and found to be in very good agreement with the previous aircraft measurements. Different parameters involved in the proposed methodology can be determined either theoretically, as in the present work, or experimentally using the near surface atmospheric electrical measurements or using some other surface-based measurement technique such as LIDAR. A graphical relationship between the atmospheric eddy diffusion coefficient and height of exchange layer obtained from atmospheric electrical approach, is reported.

A different method for calculation of the deflection angle of light passing close to a massive object by Fermat’s principle

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

Akkus, Harun, E-mail: physicisthakkus@gmail.com

2013-12-15

We introduce a method for calculating the amount of deflection angle of light passing close to a massive object. It is based on Fermat’s principle. The varying refractive index of medium around the massive object is obtained from the Buckingham pi-theorem. Highlights: •A different and simpler method for the calculation of deflection angle of light. •Not a curved space, only 2-D Euclidean space. •Getting a varying refractive index from the Buckingham pi-theorem. •Obtaining the some results of general relativity from Fermat’s principle.

Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

NASA Astrophysics Data System (ADS)

Halverson, Thomas; Poirier, Bill

2015-03-01

'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

Effects of damping on mode shapes, volume 1

NASA Technical Reports Server (NTRS)

Gates, R. M.

1977-01-01

Displacement, velocity, and acceleration admittances were calculated for a realistic NASTRAN structural model of space shuttle for three conditions: liftoff, maximum dynamic pressure and end of solid rocket booster burn. The realistic model of the orbiter, external tank, and solid rocket motors included the representation of structural joint transmissibilities by finite stiffness and damping elements. Methods developed to incorporate structural joints and their damping characteristics into a finite element model of the space shuttle, to determine the point damping parameters required to produce realistic damping in the primary modes, and to calculate the effect of distributed damping on structural resonances through the calculation of admittances.

Effects of Kerr space-time on spectral features from X-ray illuminated accretion discs

NASA Astrophysics Data System (ADS)

Martocchia, A.; Karas, V.; Matt, G.

2000-03-01

We performed detailed calculations of the relativistic effects acting on both the reflection continuum and the iron line from accretion discs around rotating black holes. Fully relativistic transfer of both illuminating and reprocessed photons has been considered in Kerr space-time. We calculated overall spectra, line profiles and integral quantities, and present their dependences on the black hole angular momentum. We show that the observed EW of the lines is substantially enlarged when the black hole rotates rapidly and/or the source of illumination is near above the hole. Therefore, such calculations provide a way to distinguish between different models of the central source.

Design of space-type electronic power transformers

NASA Technical Reports Server (NTRS)

Ahearn, J. F.; Lagadinos, J. C.

1977-01-01

Both open and encapsulated varieties of high reliability, low weight, and high efficiency moderate and high voltage transformers were investigated to determine the advantages and limitations of their construction in the ranges of power and voltage required for operation in the hard vacuum environment of space. Topics covered include: (1) selection of the core material; (2) preliminary calculation of core dimensions; (3) selection of insulating materials including magnet wire insulation, coil forms, and layer and interwinding insulation; (4) coil design; (5) calculation of copper losses, core losses and efficiency; (6) calculation of temperature rise; and (7) optimization of design with changes in core selection or coil design as required to meet specifications.

Coulomb wave functions in momentum space

DOE PAGES

Eremenko, V.; Upadhyay, N. J.; Thompson, I. J.; ...

2015-10-15

We present an algorithm to calculate non-relativistic partial-wave Coulomb functions in momentum space. The arguments are the Sommerfeld parameter η, the angular momentum l, the asymptotic momentum q and the 'running' momentum p, where both momenta are real. Since the partial-wave Coulomb functions exhibit singular behavior when p → q, different representations of the Legendre functions of the 2nd kind need to be implemented in computing the functions for the values of p close to the singularity and far away from it. The code for the momentum-space Coulomb wave functions is applicable for values of vertical bar eta vertical barmore » in the range of 10 -1 to 10, and thus is particularly suited for momentum space calculations of nuclear reactions.« less

Phase space simulation of collisionless stellar systems on the massively parallel processor

NASA Technical Reports Server (NTRS)

White, Richard L.

1987-01-01

A numerical technique for solving the collisionless Boltzmann equation describing the time evolution of a self gravitating fluid in phase space was implemented on the Massively Parallel Processor (MPP). The code performs calculations for a two dimensional phase space grid (with one space and one velocity dimension). Some results from calculations are presented. The execution speed of the code is comparable to the speed of a single processor of a Cray-XMP. Advantages and disadvantages of the MPP architecture for this type of problem are discussed. The nearest neighbor connectivity of the MPP array does not pose a significant obstacle. Future MPP-like machines should have much more local memory and easier access to staging memory and disks in order to be effective for this type of problem.

Research on critical groundwater level under the threshold value of land subsidence in the typical region of Beijing

NASA Astrophysics Data System (ADS)

Jiang, Y.; Liu, J.-R.; Luo, Y.; Yang, Y.; Tian, F.; Lei, K.-C.

2015-11-01

Groundwater in Beijing has been excessively exploited in a long time, causing the groundwater level continued to declining and land subsidence areas expanding, which restrained the economic and social sustainable development. Long years of study show good time-space corresponding relationship between groundwater level and land subsidence. To providing scientific basis for the following land subsidence prevention and treatment, quantitative research between groundwater level and settlement is necessary. Multi-linear regression models are set up by long series factual monitoring data about layered water table and settlement in the Tianzhu monitoring station. The results show that: layered settlement is closely related to water table, water level variation and amplitude, especially the water table. Finally, according to the threshold value in the land subsidence prevention and control plan of China (45, 30, 25 mm), the minimum allowable layered water level in this region while settlement achieving the threshold value is calculated between -18.448 and -10.082 m. The results provide a reasonable and operable control target of groundwater level for rational adjustment of groundwater exploited horizon in the future.

Classroom Analysis of Rotating Space Vehicles in 2001: A Space Odyssey.

ERIC Educational Resources Information Center

Borgwald, James M.; Schreiner, Serge

1993-01-01

This article describes the use of modern science fiction movies as a vehicle to teach scientific principles. The resulting artificial gravity from a spinning space station in movie "2001" is calculated from measurements taken off of the screen. A mathematical explanation is provided. (MVL)

Space Science 2001: Some Problems with Artificial Gravity.

ERIC Educational Resources Information Center

Fisher, Nick

2001-01-01

Many pupils will be familiar with the ideas in "2001: A Space Odyssey" but few will have considered the physics involved. Simple calculations show that some of the effects depicted in the Space Station and on the Discovery are plausible but others would be impractical. (Author/ASK)

Jet-Cooled Laser-Induced Fluorescence Spectroscopy of T-Butoxy

NASA Astrophysics Data System (ADS)

Reilly, Neil J.; Cheng, Lan; Stanton, John F.; Miller, Terry A.; Liu, Jinjun

2015-06-01

The vibrational structures of the tilde A ^2A_1 and tilde X ^2E states of t-butoxy were obtained in jet-cooled laser-induced fluorescence (LIF) and dispersed fluorescence (DF) spectroscopic measurements. The observed transitions are assigned based on vibrational frequencies calculated using Complete Active Space Self-Consistent Field (CASSCF) method and the predicted Franck-Condon factors. The spin-orbit (SO) splitting was measured to be 35(5) cm-1 for the lowest vibrational level of the ground (tilde X ^2E) state and increases with increasing vibrational quantum number of the CO stretch mode. Vibronic analysis of the DF spectra suggests that Jahn-Teller (JT)-active modes of the ground-state t-butoxy radical are similar to those of methoxy and would be the same if methyl groups were replaced by hydrogen atoms. Coupled-cluster calculations show that electron delocalization, introduced by the substitution of hydrogens with methyl groups, reduces the electronic contribution of the SO splittings by only around ten percent, and a calculation on the vibronic levels based on quasidiabatic model Hamiltonian clearly attributes the relatively small SO splitting of the tilde X ^2E state of t-butoxy mainly to stronger reduction of orbital angular momentum by the JT-active modes when compared to methoxy. The rotational and fine structure of the LIF transition to the first CO stretch overtone level of the tilde A^2A_1 state has been simulated using a spectroscopic model first proposed for methoxy, yielding an accurate determination of the rotational constants of both tilde A and tilde X states.

Recipe for generating Weyl semimetals with extended topologically protected features

NASA Astrophysics Data System (ADS)

Wang, R.; Zhao, J. Z.; Jin, Y. J.; Xu, W. P.; Gan, L.-Y.; Wu, X. Z.; Xu, H.; Tong, S. Y.

2017-09-01

We present a recipe that leads to Weyl semimetals with extended topologically protected features. We show that compounds in a family that possess time-reversal symmetry and share a noncentrosymmetric cubic structure with the space group F -43 m (no. 216) host robust Weyl fermions with extended and easily measurable protected features. The candidates in this family are compounds with different chemical formulas, A B2 , ABC, AB C2 , and ABCD, and their Fermi levels are predominantly populated by nontrivial Weyl fermions. Symmetry of the system requires that the Weyl nodes with opposite chirality are well separated in momentum space. Adjacent Weyl points have the same chirality; thus these Weyl nodes would not annihilate each other with respect to lattice perturbations. As Fermi arcs and surface states connect Weyl nodes with opposite chirality, the large separation of the latter in momentum space guarantees the appearance of very long arcs and surface states. This work demonstrates that the use of system symmetry by first-principles calculations is a powerful approach for discovering new Weyl semimetals with attractive features whose protected fermions may be candidates of many applications.

Evaluation of bioimpedance for the measurement of physiologic variables as related to hemodynamic studies in space flight

NASA Technical Reports Server (NTRS)

Taylor, Bruce C.

1993-01-01

Orthostatic intolerance, following space flight, has received substantial attention because of the possibility that it compromises astronaut safety and reduces the ability of astronauts to function at peak performance levels upon return to a one-g environment. Many pre- and post-flight studies are performed to evaluate changes in hemodynamic responses to orthostatic challenges after shuttle missions. The purpose of this present project is to validate bioimpedance as a means to acquire stroke volume and other hemodynamic information in these studies. In this study, ten male and ten female subjects were subjected to simultaneous measurements of thoracic bioimpedance and Doppler ultrasonic velocimetry under supine, 10 degree head down and 30 degree head up conditions. Paired measurements were made during six periods of five seconds breath holding, over a two minute period, for each of the three positions. Stroke volume was calculated by three bioimpedance techniques and ultrasonic Doppler.

Real-space and real-time observation of a plasmon-induced chemical reaction of a single molecule.

PubMed

Kazuma, Emiko; Jung, Jaehoon; Ueba, Hiromu; Trenary, Michael; Kim, Yousoo

2018-05-04

Plasmon-induced chemical reactions of molecules adsorbed on metal nanostructures are attracting increased attention for photocatalytic reactions. However, the mechanism remains controversial because of the difficulty of direct observation of the chemical reactions in the plasmonic field, which is strongly localized near the metal surface. We used a scanning tunneling microscope (STM) to achieve real-space and real-time observation of a plasmon-induced chemical reaction at the single-molecule level. A single dimethyl disulfide molecule on silver and copper surfaces was dissociated by the optically excited plasmon at the STM junction. The STM study combined with theoretical calculations shows that this plasmon-induced chemical reaction occurred by a direct intramolecular excitation mechanism. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Parametric analysis: SOC meteoroid and debris protection

NASA Technical Reports Server (NTRS)

Kowalski, R.

1985-01-01

The meteoroid and man made space debris environments of an Earth orbital manned space operations center are discussed. Protective shielding thickness and design configurations for providing given levels of no penetration probability were also calculated. Meteoroid/debris protection consists of a radiator/shield thickness, which is actually an outer skin, separated from the pressure wall, thickness by a distance. An ideal shield thickness, will, upon impact with a particle, cause both the particle and shield to vaporize, allowing a minimum amount of debris to impact the pressure wall itself. A shield which is too thick will crater on the outside, and release small particles of shield from the inside causing damage to the pressure wall. Inversely, if the shield is too thin, it will afford no protection, and the backup must provide all necessary protection. It was concluded that a double wall concept is most effective.

Coaxial tube array space transmission line characterization

NASA Technical Reports Server (NTRS)

Switzer, Colleen A.; Bents, David J.

1987-01-01

The coaxial tube array tether/transmission line used to connect an SP-100 nuclear power system to the space station was characterized over the range of reactor-to-platform separation distances of 1 to 10 km. Characterization was done with respect to array performance, physical dimensions and masses. Using a fixed design procedure, a family of designs was generated for the same power level (300 kWe), power loss (1.5 percent), and meteoroid survival probability (99.5 percent over 10 yr). To differentiate between vacuum insulated and gas insulated lines, two different maximum values of the E field were considered: 20 kV/cm (appropriate to vacuum insulation) and 50 kV/cm (compressed SF6). Core conductor, tube, bumper, standoff, spacer and bumper support dimensions, and masses were also calculated. The results of the characterization show mainly how transmission line size and mass scale with reactor-to-platform separation distance.

Backscattered electron simulations to evaluate sensitivity against electron dosage of buried semiconductor features

NASA Astrophysics Data System (ADS)

Mukhtar, Maseeh; Thiel, Bradley

2018-03-01

In fabrication, overlay measurements of semiconductor device patterns have conventionally been performed using optical methods. Beginning with image-based techniques using box-in-box to the more recent diffraction-based overlay (DBO). Alternatively, use of SEM overlay is under consideration for in-device overlay. Two main application spaces are measurement features from multiple mask levels on the same surface and buried features. Modern CD-SEMs are adept at measuring overlay for cases where all features are on the surface. In order to measure overlay of buried features, HV-SEM is needed. Gate-to-fin and BEOL overlay are important use cases for this technique. A JMONSEL simulation exercise was performed for these two cases using 10 nm line/space gratings of graduated increase in depth of burial. Backscattered energy loss results of these simulations were used to calculate the sensitivity measurements of buried features versus electron dosage for an array of electron beam voltages.

Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

DOE PAGES

Akter, Nusnin; Wang, Mengen; Zhong, Jian-Qiang; ...

2018-01-04

Copper is an important industrial catalyst. The ability to manipulate the oxidation state of copper clusters in a controlled way is critical to understanding structure–reactivity relations of copper catalysts at the molecular level. Experimentally, cupric oxide surfaces or even small domains can only be stabilized at elevated temperatures and in the presence of oxygen, as copper can be easily reduced under reaction conditions. Herein bilayer silica films grown on a metallic substrate are used to trap diluted copper oxide clusters. By combining in situ experiments with first principles calculations, it is found that the confined space created by the silicamore » film leads to an increase in the energy barrier for Cu diffusion. Dispersed copper atoms trapped by the silica film can be easily oxidized by surface oxygen chemisorbed on the metallic substrate, which results in the formation and stabilization of Cu 2+ cations.« less

Space charge dosimeters for extremely low power measurements of radiation in shipping containers

DOEpatents

Britton, Jr., Charles L.; Buckner, Mark A [Oak Ridge, TN; Hanson, Gregory R [Clinton, TN; Bryan, William L [Knoxville, TN

2011-05-03

Methods and apparatus are described for space charge dosimeters for extremely low power measurements of radiation in shipping containers. A method includes insitu polling a suite of passive integrating ionizing radiation sensors including reading-out dosimetric data from a first passive integrating ionizing radiation sensor and a second passive integrating ionizing radiation sensor, where the first passive integrating ionizing radiation sensor and the second passive integrating ionizing radiation sensor remain situated where the dosimetric data was integrated while reading-out. Another method includes arranging a plurality of ionizing radiation sensors in a spatially dispersed array; determining a relative position of each of the plurality of ionizing radiation sensors to define a volume of interest; collecting ionizing radiation data from at least a subset of the plurality of ionizing radiation sensors; and triggering an alarm condition when a dose level of an ionizing radiation source is calculated to exceed a threshold.

Space charge dosimeters for extremely low power measurements of radiation in shipping containers

DOEpatents

Britton, Jr; Charles, L [Alcoa, TN; Buckner, Mark A [Oak Ridge, TN; Hanson, Gregory R [Clinton, TN; Bryan, William L [Knoxville, TN

2011-04-26

Methods and apparatus are described for space charge dosimeters for extremely low power measurements of radiation in shipping containers. A method includes in situ polling a suite of passive integrating ionizing radiation sensors including reading-out dosimetric data from a first passive integrating ionizing radiation sensor and a second passive integrating ionizing radiation sensor, where the first passive integrating ionizing radiation sensor and the second passive integrating ionizing radiation sensor remain situated where the dosimetric data was integrated while reading-out. Another method includes arranging a plurality of ionizing radiation sensors in a spatially dispersed array; determining a relative position of each of the plurality of ionizing radiation sensors to define a volume of interest; collecting ionizing radiation data from at least a subset of the plurality of ionizing radiation sensors; and triggering an alarm condition when a dose level of an ionizing radiation source is calculated to exceed a threshold.

Coaxial tube array space transmission line characterization

NASA Astrophysics Data System (ADS)

Switzer, Colleen A.; Bents, David J.

The coaxial tube array tether/transmission line used to connect an SP-100 nuclear power system to the space station was characterized over the range of reactor-to-platform separation distances of 1 to 10 km. Characterization was done with respect to array performance, physical dimensions and masses. Using a fixed design procedure, a family of designs was generated for the same power level (300 kWe), power loss (1.5 percent), and meteoroid survival probability (99.5 percent over 10 yr). To differentiate between vacuum insulated and gas insulated lines, two different maximum values of the E field were considered: 20 kV/cm (appropriate to vacuum insulation) and 50 kV/cm (compressed SF6). Core conductor, tube, bumper, standoff, spacer and bumper support dimensions, and masses were also calculated. The results of the characterization show mainly how transmission line size and mass scale with reactor-to-platform separation distance.

Electron Waiting Times in Mesoscopic Conductors

NASA Astrophysics Data System (ADS)

Albert, Mathias; Haack, Géraldine; Flindt, Christian; Büttiker, Markus

2012-05-01

Electron transport in mesoscopic conductors has traditionally involved investigations of the mean current and the fluctuations of the current. A complementary view on charge transport is provided by the distribution of waiting times between charge carriers, but a proper theoretical framework for coherent electronic systems has so far been lacking. Here we develop a quantum theory of electron waiting times in mesoscopic conductors expressed by a compact determinant formula. We illustrate our methodology by calculating the waiting time distribution for a quantum point contact and find a crossover from Wigner-Dyson statistics at full transmission to Poisson statistics close to pinch-off. Even when the low-frequency transport is noiseless, the electrons are not equally spaced in time due to their inherent wave nature. We discuss the implications for renewal theory in mesoscopic systems and point out several analogies with level spacing statistics and random matrix theory.

Kinesonde observations of ionosphere modification by intense electromagnetic fields from Platteville, Colorado.

NASA Technical Reports Server (NTRS)

Wright, J. W.

1973-01-01

Observations by the Kinesonde (a multifrequency, spaced antenna, digitized complex-amplitude radio sounding system) of ionospheric responses to excitation by the high-power transmitter at Platteville, Colo., are described. Increases of echo scintillation rate and intensity at frequencies reflected near and far from the excitation level are shown. Significant onset delays of these responses suggest disturbance propagation velocities of a few kilometers per second. Calculated echolocations show a time-dependent development toward the excitation region, again with a delayed response. Comments are offered regarding the relative utility of ionogram and Kinesonde observations for study of these phenomena.

Orbit error characteristic and distribution of TLE using CHAMP orbit data

NASA Astrophysics Data System (ADS)

Xu, Xiao-li; Xiong, Yong-qing

2018-02-01

Space object orbital covariance data is required for collision risk assessments, but publicly accessible two line element (TLE) data does not provide orbital error information. This paper compared historical TLE data and GPS precision ephemerides of CHAMP to assess TLE orbit accuracy from 2002 to 2008, inclusive. TLE error spatial variations with longitude and latitude were calculated to analyze error characteristics and distribution. The results indicate that TLE orbit data are systematically biased from the limited SGP4 model. The biases can reach the level of kilometers, and the sign and magnitude are correlate significantly with longitude.

Lunar production of solar cells

NASA Technical Reports Server (NTRS)

Landis, Geoffrey A.; Perino, Maria Antonietta

1989-01-01

The feasibility of manufacturing of solar cells on the moon for spacecraft applications is examined. Because of the much lower escape velocity, there is a great advantage in lunar manufacture of solar cells compared to Earth manufacture. Silicon is abundant on the moon, and new refining methods allow it to be reduced and purified without extensive reliance on materials unavailable on the moon. Silicon and amorphous silicon solar cells could be manufactured on the moon for use in space. Concepts for the production of a baseline amorphous silicon cell are discussed, and specific power levels are calculated for cells designed for both lunar and Earth manufacture.

Sound from a Two-Blade Propeller at Supersonic Tip Speeds

NASA Technical Reports Server (NTRS)

Hubbard, Harvey H; Lassiter, Leslie W

1952-01-01

Report presents the results of sound measurements at static conditions made for a two-blade 47-inch-diameter propeller in the tip Mach number range 0.75 to 1.30. For comparison, spectrums have been obtained at both subsonic and supersonic tip speeds. In addition, the measured data are compared with calculations by the theory of Gutin which has previously been found adequate for predicting the sound at subsonic tip speeds. Curves are presented from which the maximum over-all noise levels in free space may be estimated if the power, tip Mach number, and distance are known.

Visualization of electronic density

DOE PAGES

Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

2015-04-22

An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

Local and average structure of Mn- and La-substituted BiFeO3

NASA Astrophysics Data System (ADS)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.

Local and average structure of Mn- and La-substituted BiFeO 3

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

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO 3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO 3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.« less

Uncertainty Analysis via Failure Domain Characterization: Polynomial Requirement Functions

NASA Technical Reports Server (NTRS)

Crespo, Luis G.; Munoz, Cesar A.; Narkawicz, Anthony J.; Kenny, Sean P.; Giesy, Daniel P.

2011-01-01

This paper proposes an uncertainty analysis framework based on the characterization of the uncertain parameter space. This characterization enables the identification of worst-case uncertainty combinations and the approximation of the failure and safe domains with a high level of accuracy. Because these approximations are comprised of subsets of readily computable probability, they enable the calculation of arbitrarily tight upper and lower bounds to the failure probability. A Bernstein expansion approach is used to size hyper-rectangular subsets while a sum of squares programming approach is used to size quasi-ellipsoidal subsets. These methods are applicable to requirement functions whose functional dependency on the uncertainty is a known polynomial. Some of the most prominent features of the methodology are the substantial desensitization of the calculations from the uncertainty model assumed (i.e., the probability distribution describing the uncertainty) as well as the accommodation for changes in such a model with a practically insignificant amount of computational effort.

Uncertainty Analysis via Failure Domain Characterization: Unrestricted Requirement Functions

NASA Technical Reports Server (NTRS)

Crespo, Luis G.; Kenny, Sean P.; Giesy, Daniel P.

2011-01-01

This paper proposes an uncertainty analysis framework based on the characterization of the uncertain parameter space. This characterization enables the identification of worst-case uncertainty combinations and the approximation of the failure and safe domains with a high level of accuracy. Because these approximations are comprised of subsets of readily computable probability, they enable the calculation of arbitrarily tight upper and lower bounds to the failure probability. The methods developed herein, which are based on nonlinear constrained optimization, are applicable to requirement functions whose functional dependency on the uncertainty is arbitrary and whose explicit form may even be unknown. Some of the most prominent features of the methodology are the substantial desensitization of the calculations from the assumed uncertainty model (i.e., the probability distribution describing the uncertainty) as well as the accommodation for changes in such a model with a practically insignificant amount of computational effort.

Spectroscopy of samarium isotopes in the sdg interacting boson model

NASA Astrophysics Data System (ADS)

Devi, Y. D.; Kota, V. K. B.

1992-05-01

Successful spectroscopic calculations for the 0+1, 2+1, and 4+1 levels in 146-158Sm are carried out in sdg boson space with the restriction that the s-boson number ns>=2 and the g-boson number ng<=2. Observed energies, quadrupole and magnetic moments, E2 and E4 transition strengths, nuclear radii, and two-nucleon transfer intensities are reproduced with a simple two-parameter Hamiltonian. For a good simultaneous description of ground, β, and γ bands, a Hamiltonian interpolating the dynamical symmetries in the sdg model is employed. Using the resulting wave functions, in 152,154Sm, the observed B(E40+1-->4+γ) values are well reproduced and E4 strength distributions are predicted. Moreover, a particular ratio scrR involving two-nucleon transfer strengths showing a peak at neutron number 90 is well described by the calculations.

An automated subtraction of NLO EW infrared divergences

NASA Astrophysics Data System (ADS)

Schönherr, Marek

2018-02-01

In this paper a generalisation of the Catani-Seymour dipole subtraction method to next-to-leading order electroweak calculations is presented. All singularities due to photon and gluon radiation off both massless and massive partons in the presence of both massless and massive spectators are accounted for. Particular attention is paid to the simultaneous subtraction of singularities of both QCD and electroweak origin which are present in the next-to-leading order corrections to processes with more than one perturbative order contributing at Born level. Similarly, embedding non-dipole-like photon splittings in the dipole subtraction scheme discussed. The implementation of the formulated subtraction scheme in the framework of the Sherpa Monte-Carlo event generator, including the restriction of the dipole phase space through the α -parameters and expanding its existing subtraction for NLO QCD calculations, is detailed and numerous internal consistency checks validating the obtained results are presented.

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

Thimmaiah, Srinivasa; Taufour, Valentin; Iowa State Univ., Ames, IA

Bi 21.2(1)(Mn 1–xCo x ) 20 is a new metastable phase which is synthesized via Bi self-flux, adopts a highly fibrous morpholo-gy, and decomposes endothermically near 168 °C. It crystallizes in the orthorhombic space group Imma with unit cell parameters α = 19.067(4) Å, $b$ = 4.6071(10) Å and c = 11.583(4) Å, adopting a low-temperature modification of BiNi-type structure by forming columns along the b-axis. Wave-length-dispersive X-ray spectroscopy (WDS) confirms the presence of Co in the structure, which is found to be 7 at.%. In each column, the transition metal (T) and Bi atoms construct a double-walled nanotubular arrangementmore » of atoms around the disordered central Bi atoms. Electronic structure calculations (LMTO-ASA, LSDA) show that the calculated Fermi level falls into a pseudogap and also indicate a possible low-temperature magnetic ordering in the phase.« less

Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA-.AHMP+ single crystal using DFT calculations

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Bhat, Sheeraz Ahmad; Alam, Mohamad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

The charge transfer (CT) complex of the 2-amino-4-hydroxy-6-methylpyrimidine and 2,3 pyrazinedicarboxylic acid (PDCA-.AHMP+) was synthesized and its single crystal was grown by solution method. The structure of the crystalline complex has been investigated by single crystal X-ray diffraction (SCXRD). The vibrational features of the complex have been studied with the help of FTIR spectra and DFT computation. The anharmonic corrections in vibrational frequencies are made using the GVPT2 method at B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals and global chemical reactivity have been calculated to understand the pharmacological aspect of the synthesized crystal. Furthermore, Hirshfeld electrostatic potential (ESP) surface, void space in the crystal structure and natural as well as Mulliken atomic charges are studied.

Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

NASA Astrophysics Data System (ADS)

Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

2016-01-01

Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

Estimating stellar effective temperatures and detected angular parameters using stochastic particle swarm optimization

NASA Astrophysics Data System (ADS)

Zhang, Chuan-Xin; Yuan, Yuan; Zhang, Hao-Wei; Shuai, Yong; Tan, He-Ping

2016-09-01

Considering features of stellar spectral radiation and sky surveys, we established a computational model for stellar effective temperatures, detected angular parameters and gray rates. Using known stellar flux data in some bands, we estimated stellar effective temperatures and detected angular parameters using stochastic particle swarm optimization (SPSO). We first verified the reliability of SPSO, and then determined reasonable parameters that produced highly accurate estimates under certain gray deviation levels. Finally, we calculated 177 860 stellar effective temperatures and detected angular parameters using data from the Midcourse Space Experiment (MSX) catalog. These derived stellar effective temperatures were accurate when we compared them to known values from literatures. This research makes full use of catalog data and presents an original technique for studying stellar characteristics. It proposes a novel method for calculating stellar effective temperatures and detecting angular parameters, and provides theoretical and practical data for finding information about radiation in any band.

Improved ground hydrology calculations for global climate models (GCMs) - Soil water movement and evapotranspiration

NASA Technical Reports Server (NTRS)

Abramopoulos, F.; Rosenzweig, C.; Choudhury, B.

1988-01-01

A physically based ground hydrology model is presented that includes the processes of transpiration, evaporation from intercepted precipitation and dew, evaporation from bare soil, infiltration, soil water flow, and runoff. Data from the Goddard Institute for Space Studies GCM were used as inputs for off-line tests of the model in four 8 x 10 deg regions, including Brazil, Sahel, Sahara, and India. Soil and vegetation input parameters were caculated as area-weighted means over the 8 x 10 deg gridbox; the resulting hydrological quantities were compared to ground hydrology model calculations performed on the 1 x 1 deg cells which comprise the 8 x 10 deg gridbox. Results show that the compositing procedure worked well except in the Sahel, where low soil water levels and a heterogeneous land surface produce high variability in hydrological quantities; for that region, a resolution better than 8 x 10 deg is needed.

An ab initio MO study on the hydrolysis of methyl chloride with explicit consideration of 13 water molecules

NASA Astrophysics Data System (ADS)

Yamataka, Hiroshi; Aida, Misako

1998-06-01

Ab initio MO calculations (HF/3-21G, HF/6-31G, HF/6-31+G* and MP2/6-31+G*) were carried out on the hydrolysis of CH 3Cl in which up to 13 water solvent molecules were explicitly considered. For n⩾3, three important stationary points ( cmp1, TS, and cmp2) were detected in the course of the reaction. The calculations for the n=13 system at the HF/6-31+G* level reproduced the experimental activation enthalpy and the secondary deuterium kinetic isotope effect. The two reacting bond lengths in the transition state are 1.975 Å (O-C) and 2.500 Å (C-Cl), and CH 3Cl is surrounded by 13 water molecules without any apparent vacant space. The proton transfer from the attacking water to the water cluster occurs after TS is reached.

Theoretical results on the tandem junction solar cell based on its Ebers-Moll transistor model

NASA Technical Reports Server (NTRS)

Goradia, C.; Vaughn, J.; Baraona, C. R.

1980-01-01

A one-dimensional theoretical model of the tandem junction solar cell (TJC) with base resistivity greater than about 1 ohm-cm and under low level injection has been derived. This model extends a previously published conceptual model which treats the TJC as an npn transistor. The model gives theoretical expressions for each of the Ebers-Moll type currents of the illuminated TJC and allows for the calculation of the spectral response, I(sc), V(oc), FF and eta under variation of one or more of the geometrical and material parameters and 1MeV electron fluence. Results of computer calculations based on this model are presented and discussed. These results indicate that for space applications, both a high beginning of life efficiency, greater than 15% AM0, and a high radiation tolerance can be achieved only with thin (less than 50 microns) TJC's with high base resistivity (greater than 10 ohm-cm).

Degenerate stars and gravitational collapse in AdS/CFT

NASA Astrophysics Data System (ADS)

Arsiwalla, Xerxes; de Boer, Jan; Papadodimas, Kyriakos; Verlinde, Erik

2011-01-01

We construct composite CFT operators from a large number of fermionic primary fields corresponding to states that are holographically dual to a zero temperature Fermi gas in AdS space. We identify a large N regime in which the fermions behave as free particles. In the hydrodynamic limit the Fermi gas forms a degenerate star with a radius determined by the Fermi level, and a mass and angular momentum that exactly matches the boundary calculations. Next we consider an interacting regime, and calculate the effect of the gravitational back-reaction on the radius and the mass of the star using the Tolman-Oppenheimer-Volkoff equations. Ignoring other interactions, we determine the "Chandrasekhar limit" beyond which the degenerate star (presumably) undergoes gravitational collapse towards a black hole. This is interpreted on the boundary as a high density phase transition from a cold baryonic phase to a hot deconfined phase.

The problems of cosmic ray particle simulation for the near-Earth orbital and interplanetary flight conditions.

PubMed

Nymmik, R A

1999-10-01

A wide range of the galactic cosmic ray and SEP event flux simulation problems for the near-Earth satellite and manned spacecraft orbits and for the interplanetary mission trajectories are discussed. The models of the galactic cosmic ray and SEP events in the Earth orbit beyond the Earth's magnetosphere are used as a basis. The particle fluxes in the near-Earth orbits should be calculated using the transmission functions. To calculate the functions, the dependences of the cutoff rigidities on the magnetic disturbance level and on magnetic local time have to be known. In the case of space flights towards the Sun and to the boundary of the solar system, particular attention is paid to the changes in the SEP event occurrence frequency and size. The particle flux gradients are applied in this case to galactic cosmic ray fluxes.

A user's manual for DELSOL3: A computer code for calculating the optical performance and optimal system design for solar thermal central receiver plants

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

Kistler, B.L.

DELSOL3 is a revised and updated version of the DELSOL2 computer program (SAND81-8237) for calculating collector field performance and layout and optimal system design for solar thermal central receiver plants. The code consists of a detailed model of the optical performance, a simpler model of the non-optical performance, an algorithm for field layout, and a searching algorithm to find the best system design based on energy cost. The latter two features are coupled to a cost model of central receiver components and an economic model for calculating energy costs. The code can handle flat, focused and/or canted heliostats, and externalmore » cylindrical, multi-aperture cavity, and flat plate receivers. The program optimizes the tower height, receiver size, field layout, heliostat spacings, and tower position at user specified power levels subject to flux limits on the receiver and land constraints for field layout. DELSOL3 maintains the advantages of speed and accuracy which are characteristics of DELSOL2.« less

Theoretical and material studies on thin-film electroluminescent devices

NASA Technical Reports Server (NTRS)

Summers, C. J.; Brennan, K. F.

1986-01-01

A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.

Diurnal tides in the Arctic Ocean

NASA Technical Reports Server (NTRS)

Kowalik, Z.; Proshutinsky, A. Y.

1993-01-01

A 2D numerical model with a space grid of about 14 km is applied to calculate diurnal tidal constituents K(1) and O(1) in the Arctic Ocean. Calculated corange and cotidal charts show that along the continental slope, local regions of increased sea level amplitude, highly variable phase and enhanced currents occur. It is shown that in these local regions, shelf waves (topographic waves) of tidal origin are generated. In the Arctic Ocean and Northern Atlantic Ocean more than 30 regions of enhanced currents are identified. To prove the near-resonant interaction of the diurnal tides with the local bottom topography, the natural periods of oscillations for all regions have been calculated. The flux of energy averaged over the tidal period depicts the gyres of semitrapped energy, suggesting that the shelf waves are partially trapped over the irregularities of the bottom topography. It is shown that the occurrence of near-resonance phenomenon changes the energy flow in the tidal waves. First, the flux of energy from the astronomical sources is amplified in the shelf wave regions, and afterwards the tidal energy is strongly dissipated in the same regions.

Improved initial guess with semi-subpixel level accuracy in digital image correlation by feature-based method

NASA Astrophysics Data System (ADS)

Zhang, Yunlu; Yan, Lei; Liou, Frank

2018-05-01

The quality initial guess of deformation parameters in digital image correlation (DIC) has a serious impact on convergence, robustness, and efficiency of the following subpixel level searching stage. In this work, an improved feature-based initial guess (FB-IG) scheme is presented to provide initial guess for points of interest (POIs) inside a large region. Oriented FAST and Rotated BRIEF (ORB) features are semi-uniformly extracted from the region of interest (ROI) and matched to provide initial deformation information. False matched pairs are eliminated by the novel feature guided Gaussian mixture model (FG-GMM) point set registration algorithm, and nonuniform deformation parameters of the versatile reproducing kernel Hilbert space (RKHS) function are calculated simultaneously. Validations on simulated images and real-world mini tensile test verify that this scheme can robustly and accurately compute initial guesses with semi-subpixel level accuracy in cases with small or large translation, deformation, or rotation.

SU-E-T-405: Evaluation of the Raystation Electron Monte Carlo Algorithm for Varian Linear Accelerators

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

Sansourekidou, P; Allen, C

2015-06-15

Purpose: To evaluate the Raystation v4.51 Electron Monte Carlo algorithm for Varian Trilogy, IX and 2100 series linear accelerators and commission for clinical use. Methods: Seventy two water and forty air scans were acquired with a water tank in the form of profiles and depth doses, as requested by vendor. Data was imported into Rayphysics beam modeling module. Energy spectrum was modeled using seven parameters. Contamination photons were modeled using five parameters. Source phase space was modeled using six parameters. Calculations were performed in clinical version 4.51 and percent depth dose curves and profiles were extracted to be compared tomore » water tank measurements. Sensitivity tests were performed for all parameters. Grid size and particle histories were evaluated per energy for statistical uncertainty performance. Results: Model accuracy for air profiles is poor in the shoulder and penumbra region. However, model accuracy for water scans is acceptable. All energies and cones are within 2%/2mm for 90% of the points evaluated. Source phase space parameters have a cumulative effect. To achieve distributions with satisfactory smoothness level a 0.1cm grid and 3,000,000 particle histories were used for commissioning calculations. Calculation time was approximately 3 hours per energy. Conclusion: Raystation electron Monte Carlo is acceptable for clinical use for the Varian accelerators listed. Results are inferior to Elekta Electron Monte Carlo modeling. Known issues were reported to Raysearch and will be resolved in upcoming releases. Auto-modeling is limited to open cone depth dose curves and needs expansion.« less

Quasi-equilibria in reduced Liouville spaces.

PubMed

Halse, Meghan E; Dumez, Jean-Nicolas; Emsley, Lyndon

2012-06-14

The quasi-equilibrium behaviour of isolated nuclear spin systems in full and reduced Liouville spaces is discussed. We focus in particular on the reduced Liouville spaces used in the low-order correlations in Liouville space (LCL) simulation method, a restricted-spin-space approach to efficiently modelling the dynamics of large networks of strongly coupled spins. General numerical methods for the calculation of quasi-equilibrium expectation values of observables in Liouville space are presented. In particular, we treat the cases of a time-independent Hamiltonian, a time-periodic Hamiltonian (with and without stroboscopic sampling) and powder averaging. These quasi-equilibrium calculation methods are applied to the example case of spin diffusion in solid-state nuclear magnetic resonance. We show that there are marked differences between the quasi-equilibrium behaviour of spin systems in the full and reduced spaces. These differences are particularly interesting in the time-periodic-Hamiltonian case, where simulations carried out in the reduced space demonstrate ergodic behaviour even for small spins systems (as few as five homonuclei). The implications of this ergodic property on the success of the LCL method in modelling the dynamics of spin diffusion in magic-angle spinning experiments of powders is discussed.

Wake-field and space charge effects on high brightness beams calculations and measured results for the laser driven photoelectrons at BNL-ATF

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

Parsa, Z.

1993-05-01

We discuss the formalism used to study the effects of the interactions between the highly charged particles and the fields in the accelerating structure, including space charge and wake fields. Some of our calculations and numerical simulation results obtained for the Brookhaven National Laboratory (BNL) high-brightness photoelectron beam at the Accelerator Test Facility (ATF) and the measured data at ATF are also included.

14 CFR 36.803 - Noise evaluation and calculation.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Noise evaluation and calculation. 36.803... AIRCRAFT NOISE STANDARDS: AIRCRAFT TYPE AND AIRWORTHINESS CERTIFICATION Helicopters § 36.803 Noise evaluation and calculation. The noise measurement data required under § 36.801 and obtained under appendix H...

14 CFR 36.803 - Noise evaluation and calculation.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Noise evaluation and calculation. 36.803... AIRCRAFT NOISE STANDARDS: AIRCRAFT TYPE AND AIRWORTHINESS CERTIFICATION Helicopters § 36.803 Noise evaluation and calculation. The noise measurement data required under § 36.801 and obtained under appendix H...

48 CFR 1830.7002-2 - Cost of money calculations.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 6 2013-10-01 2013-10-01 false Cost of money calculations. 1830.7002-2 Section 1830.7002-2 Federal Acquisition Regulations System NATIONAL AERONAUTICS AND SPACE... Employed for Facilities in Use and For Facilities Under Construction 1830.7002-2 Cost of money calculations...

48 CFR 1830.7002-2 - Cost of money calculations.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 6 2012-10-01 2012-10-01 false Cost of money calculations. 1830.7002-2 Section 1830.7002-2 Federal Acquisition Regulations System NATIONAL AERONAUTICS AND SPACE... Employed for Facilities in Use and For Facilities Under Construction 1830.7002-2 Cost of money calculations...

48 CFR 1830.7002-2 - Cost of money calculations.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 6 2014-10-01 2014-10-01 false Cost of money calculations. 1830.7002-2 Section 1830.7002-2 Federal Acquisition Regulations System NATIONAL AERONAUTICS AND SPACE... Employed for Facilities in Use and For Facilities Under Construction 1830.7002-2 Cost of money calculations...

48 CFR 1830.7002-2 - Cost of money calculations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 6 2010-10-01 2010-10-01 true Cost of money calculations. 1830.7002-2 Section 1830.7002-2 Federal Acquisition Regulations System NATIONAL AERONAUTICS AND SPACE... Employed for Facilities in Use and For Facilities Under Construction 1830.7002-2 Cost of money calculations...

Results of space environment measurement carried out by the Roscosmos monitoring system elements and their correlation with different space weather characteristics

NASA Astrophysics Data System (ADS)

Protopopov, Grigory; Anashin, Vasily; Elushov, Ilya; Kozyukova, Olga

The Monitoring System of space radiation exposure on electronic components is developed by the Institute of Space Device Engineering by order Roscosmos. The key targets of the Monitoring System are space environment measurements, space model correction, space weather characteristics forecast, improvement of radiation hardness technical requirements and etc. The Monitoring System includes two parts: the ground-based and the space-born segments. The ground-based segment includes the forecast station, the analytic complex and the data output system. The space-born segment base elements are TID sensors operating by MNOSFET dosimetry principle. Sensor temperature stabilization is achieved by choosing of operational point according to the minimal change of sensor current-voltage curve. The set of 38 TID sensors is placed on 19 spacecrafts currently. The spacecrafts operate in Medium Earth Orbit (MEO) (approximately 20 000 km with inclination of 65(°) ). The flight data obtained perfectly correlate with total dose flight data registered using MOSFET placed on Van Allen Probe spacecraft functioning in high elliptical orbit (apogee is 37 000 km, perigee is 650 km, inclination is 10(°) ). Also coincidence with the dose data from GIOVE-B spacecraft (circular orbit 23200 km, inclination of 56(°) ) of Galileo system is observed. We have observed several abrupt dose rate increases from April, 2010. The flight data are compared with other monitoring system data and ground measurements. The comparison results show that high energy electrons (> 1 MeV) give general contribution in accumulated dose and anomalous dose rate increases. These results are in agreement with shielding stopping power calculation results. The high electron fluxes rise significantly in MEO as a result of Van Allen belts shifting during geomagnetic storms. The flight data were compared with calculation results obtained using different space models. The comparison shows that for some long-term interval the distinction between experimental and calculated results can be 7 times less or more.

Enhanced broadband (11-15 µm) QWIP FPAs for space applications

NASA Astrophysics Data System (ADS)

Nedelcu, Alexandru; de l'Isle, Nadia B.; Truffer, Jean-Patrick; Belhaire, Eric; Costard, Eric; Bois, Philippe; Merken, Patrick; Saint-Pé, Olivier

2017-11-01

A thirty months ESA project started in March 2008, whose purpose is to expand and assess the performance of broadband (11-15μm) quantum detectors for spectro-imaging applications: Fourier Transform Spectrometers and Dispersive Spectrometers. We present here the technical requirements, the development approach chosen as well as preliminary signal to noise ratio (SNR) calculations. Our approach is fully compatible with the final array format (1024x256, pitch 50-60μm). We expect the requested uniformity, operability and SNR levels to be achieved at the goal temperatures (60K for FTS applications and 50K for DS applications). The performance level will be demonstrated on 256x256, 50μm pitch arrays. Also, operability and uniformity issues will be addressed on large mechanical 1024x256 hybrid arrays.

Pore-scale Simulation and Imaging of Multi-phase Flow and Transport in Porous Media (Invited)

NASA Astrophysics Data System (ADS)

Crawshaw, J.; Welch, N.; Daher, I.; Yang, J.; Shah, S.; Grey, F.; Boek, E.

2013-12-01

We combine multi-scale imaging and computer simulation of multi-phase flow and reactive transport in rock samples to enhance our fundamental understanding of long term CO2 storage in rock formations. The imaging techniques include Confocal Laser Scanning Microscopy (CLSM), micro-CT and medical CT scanning, with spatial resolutions ranging from sub-micron to mm respectively. First, we report a new sample preparation technique to study micro-porosity in carbonates using CLSM in 3 dimensions. Second, we use micro-CT scanning to generate high resolution 3D pore space images of carbonate and cap rock samples. In addition, we employ micro-CT to image the processes of evaporation in fractures and cap rock degradation due to exposure to CO2 flow. Third, we use medical CT scanning to image spontaneous imbibition in carbonate rock samples. Our imaging studies are complemented by computer simulations of multi-phase flow and transport, using the 3D pore space images obtained from the scanning experiments. We have developed a massively parallel lattice-Boltzmann (LB) code to calculate the single phase flow field in these pore space images. The resulting flow fields are then used to calculate hydrodynamic dispersion using a novel scheme to predict probability distributions for molecular displacements using the LB method and a streamline algorithm, modified for optimal solid boundary conditions. We calculate solute transport on pore-space images of rock cores with increasing degree of heterogeneity: a bead pack, Bentheimer sandstone and Portland carbonate. We observe that for homogeneous rock samples, such as bead packs, the displacement distribution remains Gaussian with time increasing. In the more heterogeneous rocks, on the other hand, the displacement distribution develops a stagnant part. We observe that the fraction of trapped solute increases from the beadpack (0 %) to Bentheimer sandstone (1.5 %) to Portland carbonate (8.1 %), in excellent agreement with PFG-NMR experiments. We then use our preferred multi-phase model to directly calculate flow in pore space images of two different sandstones and observe excellent agreement with experimental relative permeabilities. Also we calculate cluster size distributions in good agreement with experimental studies. Our analysis shows that the simulations are able to predict both multi-phase flow and transport properties directly on large 3D pore space images of real rocks. Pore space images, left and velocity distributions, right (Yang and Boek, 2013)

Noise levels and their effects on Shuttle crewmembers' performance: Operational concerns

NASA Technical Reports Server (NTRS)

Koros, Anton S.; Adam, Susan C.; Wheelwright, Charles D.

1993-01-01

When excessive, noise can result in sleep interference, fatigue, interference with verbal communication, and hearing damage. Shuttle crewmembers are exposed to noise throughout their mission. The contribution of noise to decrements in crew performance over these extended exposure durations was the focus of this study. On the STS-40/SLS-1, mission noise levels were evaluated through the use of a sound level meter and a crew questionnaire. Crewmembers noted that sleep, concentration, and relaxation were negatively impacted by high noise levels. Speech Interference Levels (SIL's), calculated from the sound level measurements, suggested that crewmembers were required to raise their voice in order to be heard. No difficulty detecting caution and warning alarms was noted. The higher than desirable noise levels in Spacelab were attributed to flight specific payloads for which acoustic waivers were granted. It is recommended that current noise levels be reduced in Spacelab and the Orbiter Middeck especially as longer missions are planned for the buildup of Space Station Freedom. Levels of NC 50 are recommended in areas where speech communication is required and NC 40 in sleep areas. These levels are in accordance with the NASA Man-Systems Integration Standards. Measurements proposed for subsequent orbiter missions are discussed.

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

None, None

Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics.more » In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.« less

Charged Particle Dose Measurements by the Odyssey/MARIE Instrument in Mars Orbit and Model Calculations

NASA Technical Reports Server (NTRS)

Cleghorn, T. F.; Saganti, P. B.; Zeitlin, C.; Cucinotta, F. A.

2004-01-01

Knowledge of the space radiation environment is crucial both for human space exploration, and robotic space missions. It is likely that human explorers will return to the moon, and then go to Mars within the next thirty years. The radiation environment that they will encounter is a significant obstacle to future exploration, and must be dealt with successfully before longterm human missions outside of the magnetosphere can take place. Shielding technologies and materials must be developed to lower the dose and dose equivalent that human beings will receive on such missions. To begin this development, a fairly complete and accurate understanding of the space environment must be obtained. The major components of the space particle radiation environment that are most hazardous to humans are: galactic cosmic rays (GCR), the particles contained in solar particle events, (SPE), and secondary particles generated in material in the spacecraft itself. The intensity of the GCR varies by roughly a factor of two over the eleven-year solar cycle, inversely with the level of solar activity. These GCR particles are fully stripped nuclei, predominantly protons and helium, but also significant numbers of heavier ions, including carbon, oxygen, and iron. Since the ionization caused by nuclei passing through matter is proportional to the square of its charge (Z=10). The MARIE instrument has been described elsewhere.

Internal electric fields of electrolytic solutions induced by space-charge polarization

NASA Astrophysics Data System (ADS)

Sawada, Atsushi

2006-10-01

The dielectric dispersion of electrolytic solutions prepared using chlorobenzene as a solvent and tetrabutylammonium tetraphenylborate as a solute is analyzed in terms of space-charge polarization in order to derive the ionic constants, and the Stokes radius obtained is discussed in comparison with the values that have been measured by conductometry. A homogeneous internal electric field is assumed for simplicity in the analysis of the space-charge polarization. The justification of the approximation by the homogeneous field is discussed from two points of view: one is the accuracy of the Stokes radius value observed and the other is the effect of bound charges on electrodes in which they level the highly inhomogeneous field, which has been believed in the past. In order to investigate the actual electric field, numerical calculations based on the Poisson equation are carried out by considering the influence of the bound charges. The variation of the number of bound charges with time is clarified by determining the relaxation function of the dielectric constant attributed to the space-charge polarization. Finally, a technique based on a two-field approximation, where homogeneous and hyperbolic fields are independently applied in relevant frequency ranges, is introduced to analyze the space-charge polarization of the electrolytic solutions, and further improvement of the accuracy in the determination of the Stokes radius is achieved.

Respiratory dead space measurement in the investigation of pulmonary embolism in outpatients with pleuritic chest pain.

PubMed

Hogg, Kerstin; Dawson, Deborah; Tabor, Ted; Tabor, Beverly; Mackway-Jones, Kevin

2005-10-01

Pleuritic chest pain is a common presenting condition in the emergency department. A noninvasive bedside rule out test for pulmonary embolism would aid investigating this patient group. Our study aimed to compare the clinical utility of three methods for calculating respiratory dead space in the diagnosis of pulmonary embolism in outpatients with pleuritic chest pain. Prospective diagnostic study. Large city-center emergency department. Between February 2002 and June 2003, 425 patients presenting to the emergency department with pleuritic chest pain were prospectively recruited. Data collection for respiratory dead space was performed in the emergency department by two researchers. The respiratory dead space fraction was calculated independently using three different methods. All patients underwent an independent reference standard diagnostic algorithm to establish the presence or absence of pulmonary embolism. Those with a low modified Wells clinical probability and a normal quantitative d-dimer finding were discharged home. All others followed a reference standard protocol using Prospective Investigation of Pulmonary Embolism Diagnosis-interpreted ventilation/perfusion scanning, CT pulmonary angiography, and digital subtraction pulmonary angiography. All patients were followed up clinically for 3 months. For the Bohr calculation, the area under the receiver operating characteristic curve was 0.62 (95% confidence interval [CI], 0.51 to 0.73), the Enghoff calculation was 0.66 (95% CI, 0.55 to 0.77), and the capillary sample Enghoff was 0.62 (95% CI, 0.49 to 0.65). The optimum Bohr cutoff value gave 100.0% sensitivity (95% CI, 84.5 to 100%) but a low specificity of 22.7% (95% CI, 18.8 to 27.2%). The optimum cutoff points for Enghoff and capillary Enghoff calculations gave sensitivities of 95.3% (95% CI, 77.3 to 99.2%) and 94.4% (95% CI, 74.2 to 99.0%), respectively, with poor specificity. Respiratory dead space analysis does not perform well as a stand-alone diagnostic test for pulmonary embolism in outpatients presenting with pleuritic chest pain.

Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection.

PubMed

Toofanny, Rudesh D; Simms, Andrew M; Beck, David A C; Daggett, Valerie

2011-08-10

Molecular dynamics (MD) simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns) simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster). For a 'full' simulation trajectory (51 ns) spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster). Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36%) was achieved using page level compression on both the data and indexes. The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery problems. The speed up enables on-the-fly calculation and visualization of contacts and rapid cross simulation analysis for knowledge discovery. Using page compression for the atomic coordinate tables and indexes saves ~36% of disk space without any significant decrease in calculation time and should be considered for other non-transactional databases in MS SQL SERVER 2008.

Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection

PubMed Central

2011-01-01

Background Molecular dynamics (MD) simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Results Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns) simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster). For a 'full' simulation trajectory (51 ns) spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster). Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36%) was achieved using page level compression on both the data and indexes. Conclusions The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery problems. The speed up enables on-the-fly calculation and visualization of contacts and rapid cross simulation analysis for knowledge discovery. Using page compression for the atomic coordinate tables and indexes saves ~36% of disk space without any significant decrease in calculation time and should be considered for other non-transactional databases in MS SQL SERVER 2008. PMID:21831299

Effects of scandium substitution on the crystal structure and luminescence properties of LuBO{sub 3}: Ce{sup 3+}

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

Wu, Yuntao, E-mail: caswyt@hotmail.com; Ren, Guohao, E-mail: rgh@mail.sic.ac.cn; Ding, Dongzhou

2012-10-15

The calcite phase of LuBO{sub 3} and ScBO{sub 3} polycrystalline powders were synthesized by solid state reaction method, and the Lu{sub 1-x}Sc{sub x}BO{sub 3}:Ce (x=0.2, 0.5, 0.7) single crystals were grown by the Czochralski method. A large composition deviation between the initial polycrystalline powders and final single crystal was confirmed by electron probe micro-analysis. Raman spectroscopy revealed that moderate lattice disorder was induced by scandium substitution. However, based on the single crystal X-ray study, we finally concluded that the crystal structure of lutetium scandium orthoborate still crystallized in the rhombohedral system belonging to R3{sup -}c. Furthermore, the relationship between themore » energies of the five 5d levels of Ce{sup 3+} and the crystalline environment was revealed. The total redshift, total crystal field splitting, and centroid shift of Lu{sub 1-x}Sc{sub x}BO{sub 3}:Ce{sup 3+} were calculated based on their VUV excitation spectra. The variations trend of these observed spectroscopic parameters was in accordance with the predicted ones. - Graphical abstract: The crystal structure of Lu{sub 1-x}Sc{sub x}BO{sub 3}:Ce is rhombohedral system with R3{sup -}c space group. The relationship between the energies of the five Ce{sup 3+} 5d levels and the crystalline environment is established. Highlights: Black-Right-Pointing-Pointer Moderate lattice disorder is induced by scandium doping. Black-Right-Pointing-Pointer The crystal structure of Lu{sub 1-x}Sc{sub x}BO{sub 3}:Ce is rhombohedral system with R3{sup -}c space group. Black-Right-Pointing-Pointer Relationship between energies of Ce{sup 3+} 5d levels and crystalline environment is established. Black-Right-Pointing-Pointer The spectroscopic parameters are experimentally and theoretically calculated.« less

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

PubMed

Andrade, Xavier; Aspuru-Guzik, Alán

2013-10-08

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

Delay time correction of the gas analyzer in the calculation of anatomical dead space of the lung.

PubMed

Okubo, T; Shibata, H; Takishima, T

1983-07-01

By means of a mathematical model, we have studied a way to correct the delay time of the gas analyzer in order to calculate the anatomical dead space using Fowler's graphical method. The mathematical model was constructed of ten tubes of equal diameter but unequal length, so that the amount of dead space varied from tube to tube; the tubes were emptied sequentially. The gas analyzer responds with a time lag from the input of the gas signal to the beginning of the response, followed by an exponential response output. The single breath expired volume-concentration relationship was examined with three types of expired flow patterns of which were constant, exponential and sinusoidal. The results indicate that the time correction by the lag time plus time constant of the exponential response of the gas analyzer gives an accurate estimation of anatomical dead space. Time correction less inclusive than this, e.g. lag time only or lag time plus 50% response time, gives an overestimation, and a correction larger than this results in underestimation. The magnitude of error is dependent on the flow pattern and flow rate. The time correction in this study is only for the calculation of dead space, as the corrected volume-concentration curves does not coincide with the true curve. Such correction of the output of the gas analyzer is extremely important when one needs to compare the dead spaces of different gas species at a rather faster flow rate.

How Readable are Spanish-Language Medicaid Applications?

PubMed Central

Hansen, Julie S.; DeVoe, Jennifer E.

2015-01-01

Nationally, Hispanics comprise nearly one-quarter of all non-elderly Medicaid recipients. We evaluated readability, layout characteristics, and document complexity of state-issued Spanish-language Medicaid enrollment applications. We located and analyzed Internet-based Spanish enrollment applications from 37 states and the District of Columbia. We calculated the readability of each Medicaid enrollment application “Signature” page using the Spanish Lexile Analyzer. We assessed application layout characteristics utilizing the User-Friendliness Tool, and we evaluated document complexity using the PMOSE/IKIRSCH scale. The average Lexile score estimated an 11th–12th grade reading level (M = 1184, SD = 192) for “Signature” pages of enrollment applications. Most applications used small font size and lacked adequate white space. Document complexity ranged from level 3 (moderate) to level 5 (very high); the majority of applications ranked at level 4 (high). Spanish-language Medicaid enrollment applications should be revised to adhere to low-literacy guidelines, which may improve the accessibility of Medicaid coverage for eligible Spanish-speaking families. PMID:21213122

NOTE: Calculating diffraction patterns

NASA Astrophysics Data System (ADS)

Rioux, Frank

2003-05-01

Following Marcella's approach to the double-slit experiment (Marcella T V 2002 Eur. J. Phys. 23 615-21), diffraction patterns for two-dimensional masks are calculated by Fourier transform of the Mask geometry into momentum space.

Space telescope low scattered light camera - A model

NASA Technical Reports Server (NTRS)

Breckinridge, J. B.; Kuper, T. G.; Shack, R. V.

1982-01-01

A design approach for a camera to be used with the space telescope is given. Camera optics relay the system pupil onto an annular Gaussian ring apodizing mask to control scattered light. One and two dimensional models of ripple on the primary mirror were calculated. Scattered light calculations using ripple amplitudes between wavelength/20 wavelength/200 with spatial correlations of the ripple across the primary mirror between 0.2 and 2.0 centimeters indicate that the detection of an object a billion times fainter than a bright source in the field is possible. Detection of a Jovian type planet in orbit about alpha Centauri with a camera on the space telescope may be possible.

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

PubMed

Abella, Jayvee R; Cheng, Sara Y; Wang, Qiantao; Yang, Wei; Ren, Pengyu

2014-07-08

The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among which 15 are positively charged and five are neutral. The calculated hydration free energies of these molecules are compared with the results obtained from the Bennett acceptance ratio method using the same force field, and overall an excellent agreement is obtained. The convergence and the efficiency of the OSRW are also discussed and compared with BAR. Combining enhanced sampling techniques such as OSRW with polarizable force fields is very promising for achieving both accuracy and efficiency in general free energy calculations.

Mechanistic understanding of cellular level of water in plant-based food material

NASA Astrophysics Data System (ADS)

Khan, Md. Imran H.; Kumar, C.; Karim, M. A.

2017-06-01

Understanding of water distribution in plant-based food material is crucial for developing an accurate heat and mass transfer drying model. Generally, in plant-based food tissue, water is distributed in three different spaces namely, intercellular water, intracellular water, and cell wall water. For hygroscopic material, these three types of water transport should be considered for actual understanding of heat and mass transfer during drying. However, there is limited study dedicated to the investigation of the moisture distribution in a different cellular environment in the plant-based food material. Therefore, the aim of the present study was to investigate the proportion of intercellular water, intracellular water, and cell wall water inside the plant-based food material. During this study, experiments were performed for two different plant-based food tissues namely, eggplant and potato tissue using 1H-NMR-T2 relaxometry. Various types of water component were calculated by using multicomponent fits of the T2 relaxation curves. The experimental result showed that in potato tissue 80-82% water exist in intracellular space; 10-13% water in intercellular space and only 4-6% water exist in the cell wall space. In eggplant tissue, 90-93% water in intracellular space, 4-6% water exists in intercellular space and the remaining percentage of water is recognized as cell wall water. The investigated results quantify different types of water in plant-based food tissue. The highest proportion of water exists in intracellular spaces. Therefore, it is necessary to include different transport mechanism for intracellular, intercellular and cell wall water during modelling of heat and mass transfer during drying.

[Comparative analysis of cosmonauts skeleton changes after space flights on orbital station Mir and international space station and possibilities of prognosis for interplanetary missions].

PubMed

Oganov, V S; Bogomolov, V V; Bakulin, A V; Novikov, V E; Kabitskaia, O E; Murashko, L M; Morgun, V V; Kasparskiĭ, R R

2010-01-01

A summary of investigations results of human bone tissue changes in space flight on the orbital station (OS) Mir and international space station (ISS) using dual energy X-ray absorptiometry (DXA) is given. Results comparative analysis revealed an absence of significant differences in bone mass (BM) changes on the both OS. Theoretically expected BM loss was observed in bone trabecular structure of skeleton low part after space flight lasting 5-7 month. The BM losses are qualified in some cases as quicly developed but reversible osteopenia and generally interpreted as evidence of bone functional adaptation to the alterating mechanical loading. It was demonstrated the high individual variability BM loss amplitudes. Simultaneously was observed the individual pattern of BM loss distribution across different segments of skeleton after repetitive flights independently upon type of OS. In according with the above mentioned individual peculiarities it was impossible to establish the dependence of BM changes upon duration of space missions. Therefore we have not sufficiently data for calculation of probability to achive the critical demineralization level by the augmentation the space mission duration till 1.5-2 years. It is more less possibility of the bone quality changes prognosis, which in the aggregate with BM losses determines the bone fracture risk. It become clearly that DXA technology is unsuffitiently for this purpose. It is considered the main direction which may optimized the elaboration of the interplanetary project meaning the perfectly safe of skeleton mechanical function.

PDB ligand conformational energies calculated quantum-mechanically.

PubMed

Sitzmann, Markus; Weidlich, Iwona E; Filippov, Igor V; Liao, Chenzhong; Peach, Megan L; Ihlenfeldt, Wolf-Dietrich; Karki, Rajeshri G; Borodina, Yulia V; Cachau, Raul E; Nicklaus, Marc C

2012-03-26

We present here a greatly updated version of an earlier study on the conformational energies of protein-ligand complexes in the Protein Data Bank (PDB) [Nicklaus et al. Bioorg. Med. Chem. 1995, 3, 411-428], with the goal of improving on all possible aspects such as number and selection of ligand instances, energy calculations performed, and additional analyses conducted. Starting from about 357,000 ligand instances deposited in the 2008 version of the Ligand Expo database of the experimental 3D coordinates of all small-molecule instances in the PDB, we created a "high-quality" subset of ligand instances by various filtering steps including application of crystallographic quality criteria and structural unambiguousness. Submission of 640 Gaussian 03 jobs yielded a set of about 415 successfully concluded runs. We used a stepwise optimization of internal degrees of freedom at the DFT level of theory with the B3LYP/6-31G(d) basis set and a single-point energy calculation at B3LYP/6-311++G(3df,2p) after each round of (partial) optimization to separate energy changes due to bond length stretches vs bond angle changes vs torsion changes. Even for the most "conservative" choice of all the possible conformational energies-the energy difference between the conformation in which all internal degrees of freedom except torsions have been optimized and the fully optimized conformer-significant energy values were found. The range of 0 to ~25 kcal/mol was populated quite evenly and independently of the crystallographic resolution. A smaller number of "outliers" of yet higher energies were seen only at resolutions above 1.3 Å. The energies showed some correlation with molecular size and flexibility but not with crystallographic quality metrics such as the Cruickshank diffraction-component precision index (DPI) and R(free)-R, or with the ligand instance-specific metrics such as occupancy-weighted B-factor (OWAB), real-space R factor (RSR), and real-space correlation coefficient (RSCC). We repeated these calculations with the solvent model IEFPCM, which yielded energy differences that were generally somewhat lower than the corresponding vacuum results but did not produce a qualitatively different picture. Torsional sampling around the crystal conformation at the molecular mechanics level using the MMFF94s force field typically led to an increase in energy. © 2012 American Chemical Society

Vehicle for Space Transfer and Recovery (VSTAR), volume 2: Substantiating analyses and data

NASA Technical Reports Server (NTRS)

1988-01-01

The Vehicle Space Transfer and Recovery (VSTAR) system is designed as a manned orbital transfer vehicle (MOTV) with the primary mission of Satellite Launch and Repair (SLR). Reference materials, calculations and trade studies used in the analysis and selection of VSTAR components. Each major VSTAR system is examined separately. Simple graphs and tables are used to make qualitative comparisons of various VSTAR component candidates. Equations and/or calculations used for a particular analysis are also included where applicable.

Exact Exchange calculations for periodic systems: a real space approach

NASA Astrophysics Data System (ADS)

Natan, Amir; Marom, Noa; Makmal, Adi; Kronik, Leeor; Kuemmel, Stephan

2011-03-01

We present a real-space method for exact-exchange Kohn-Sham calculations of periodic systems. The method is based on self-consistent solutions of the optimized effective potential (OEP) equation on a three-dimensional non-orthogonal grid, using norm conserving pseudopotentials. These solutions can be either exact, using the S-iteration approach, or approximate, using the Krieger, Li, and Iafrate (KLI) approach. We demonstrate, using a variety of systems, the importance of singularity corrections and use of appropriate pseudopotentials.

The effect of space charge on beams extracted from the room temperature electron cyclotron resonance ion source (abstract)

NASA Astrophysics Data System (ADS)

Xie, Z. Q.; Antaya, T. A.

1990-01-01

We have obtained excellent agreement between BEAM-3D calculations and beam profile and emittance measurements of the total extracted beam from the room temperature electron cyclotron resonance (RTECR), when a low degree of beam neutralization is assumed in the calculations, as will be presented in this paper. The beam envelope has approximately a quadratic dependence on drift distance, and space-charge effects dominate the early beam formation and beamline optics matching process.

The effect of space charge on beams extracted from the room temperature electron cyclotron resonance ion source

NASA Astrophysics Data System (ADS)

Xie, Z. Q.; Antaya, T. A.

1990-02-01

We have obtained excellent agreement between BEAM-3D calculations and beam profile and emittance measurements of the total extracted beam from the room temperature electron cyclotron resonance (RTECR), when a low degree of beam neutralization is assumed in the calculations, as will be presented in this paper. The beam envelope has approximately a quadratic dependence on drift distance, and space-charge effects dominate the early beam formation and beamline optics matching process.

Simulating Scenes In Outer Space

NASA Technical Reports Server (NTRS)

Callahan, John D.

1989-01-01

Multimission Interactive Picture Planner, MIP, computer program for scientifically accurate and fast, three-dimensional animation of scenes in deep space. Versatile, reasonably comprehensive, and portable, and runs on microcomputers. New techniques developed to perform rapidly calculations and transformations necessary to animate scenes in scientifically accurate three-dimensional space. Written in FORTRAN 77 code. Primarily designed to handle Voyager, Galileo, and Space Telescope. Adapted to handle other missions.

Superluminal transformations in complex Minkowski spaces

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

Ramon, C.; Rauscher, E.A.

1980-08-01

We calculate the mixing of real and imaginary components of space and time under the influence of superluminal boots in the x direction. A unique mixing is determined for this superluminal Lorentz transformation when we consider the symmetry properties afforded by the inclusion of three temporal directions. Superluminal transformations in complex six-dimensional space exhibit unique tachyonic connections which have both remote and local space--time event connections.

Efficient search, mapping, and optimization of multi-protein genetic systems in diverse bacteria

PubMed Central

Farasat, Iman; Kushwaha, Manish; Collens, Jason; Easterbrook, Michael; Guido, Matthew; Salis, Howard M

2014-01-01

Developing predictive models of multi-protein genetic systems to understand and optimize their behavior remains a combinatorial challenge, particularly when measurement throughput is limited. We developed a computational approach to build predictive models and identify optimal sequences and expression levels, while circumventing combinatorial explosion. Maximally informative genetic system variants were first designed by the RBS Library Calculator, an algorithm to design sequences for efficiently searching a multi-protein expression space across a > 10,000-fold range with tailored search parameters and well-predicted translation rates. We validated the algorithm's predictions by characterizing 646 genetic system variants, encoded in plasmids and genomes, expressed in six gram-positive and gram-negative bacterial hosts. We then combined the search algorithm with system-level kinetic modeling, requiring the construction and characterization of 73 variants to build a sequence-expression-activity map (SEAMAP) for a biosynthesis pathway. Using model predictions, we designed and characterized 47 additional pathway variants to navigate its activity space, find optimal expression regions with desired activity response curves, and relieve rate-limiting steps in metabolism. Creating sequence-expression-activity maps accelerates the optimization of many protein systems and allows previous measurements to quantitatively inform future designs. PMID:24952589

Numerical calculation of the Fresnel transform.

PubMed

Kelly, Damien P

2014-04-01

In this paper, we address the problem of calculating Fresnel diffraction integrals using a finite number of uniformly spaced samples. General and simple sampling rules of thumb are derived that allow the user to calculate the distribution for any propagation distance. It is shown how these rules can be extended to fast-Fourier-transform-based algorithms to increase calculation efficiency. A comparison with other theoretical approaches is made.

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

NASA Technical Reports Server (NTRS)

Wilson, John W.; Badavi, Francis F.; Cucinotta, Francis A.; Shinn, Judy L.; Badhwar, Gautam D.; Silberberg, R.; Tsao, C. H.; Townsend, Lawrence W.; Tripathi, Ram K.

1995-01-01

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less